72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.076753637267
  N      -3.058031     -3.540972      1.980329
  C      -3.053206     -4.156717      0.661078
  C      -2.548582     -5.578624      0.884528
  N      -3.346480     -6.116489      2.011967
  C      -4.353665     -7.060954      1.490834
  C      -5.472921     -7.138085      2.514549
  N      -5.779898     -5.750741      2.818368
  Mo     -4.352782     -4.343813      3.200587
  N      -2.876314     -4.931319      4.364055
  C      -1.811247     -5.801244      3.879376
  C      -2.468992     -6.825930      2.967843
  H      -1.313191     -6.315656      4.708163
  H      -1.061640     -5.207407      3.334636
  H      -3.075296     -7.494736      3.585505
  H      -1.722795     -7.425110      2.434915
  H      -6.340308     -7.649796      2.084440
  H      -5.163665     -7.681966      3.418845
  H      -4.768519     -6.657742      0.561268
  H      -3.906132     -8.040689      1.292477
  H      -2.445258     -3.600882     -0.056752
  H      -4.085548     -4.168270      0.280371
  H      -1.490709     -5.548877      1.156917
  H      -2.658398     -6.197407     -0.009319
  C      -2.066701     -2.624378      2.243187
  C      -0.832695     -2.620448      1.568380
  C       0.152471     -1.707193      1.872296
  C      -0.046292     -0.749240      2.863779
  C      -1.247717     -0.700987      3.530340
  C      -2.272295     -1.611084      3.230247
  C      -3.556973     -1.550723      3.874982
  O      -4.238920     -2.632340      4.003828
  C      -4.173838     -0.353705      4.335772
  F      -5.363574     -0.604678      4.954619
  S      -3.735903      1.211282      4.120912
  C      -7.070255     -5.493593      3.189647
  C      -7.858914     -6.466126      3.834417
  C      -9.140916     -6.192344      4.247264
  C      -9.712876     -4.942588      4.011085
  C      -8.993979     -3.980539      3.343080
  C      -7.684806     -4.230078      2.905005
  C      -6.929821     -3.297353      2.104947
  O      -5.658576     -3.395497      2.093997
  C      -7.484308     -2.283536      1.254873
  F      -8.826704     -2.210740      1.145778
  S      -6.556795     -1.240751      0.391476
  C      -2.599086     -4.251363      5.529889
  C      -1.279421     -3.988031      5.937279
  C      -1.007707     -3.222415      7.048395
  C      -2.044066     -2.697478      7.817546
  C      -3.346538     -2.978180      7.483220
  C      -3.661276     -3.772288      6.367735
  C      -5.015386     -4.181492      6.085149
  O      -5.335986     -4.587677      4.908901
  C      -6.055083     -4.256897      7.064301
  F      -7.248713     -4.582763      6.496908
  S      -6.016474     -4.097251      8.697543
  H      -0.618316     -3.364986      0.819089
  H       1.095505     -1.753117      1.349715
  H       0.739438     -0.057612      3.119598
  H      -1.394800      0.009911      4.327469
  H      -7.427335     -7.423141      4.079707
  H      -9.700868     -6.945603      4.779667
  H     -10.711039     -4.727739      4.357310
  H      -9.434258     -3.011236      3.175226
  H      -0.452071     -4.329548      5.338238
  H       0.016784     -3.004049      7.305478
  H      -1.829146     -2.068722      8.666092
  H      -4.150552     -2.561821      8.066407
  N      -4.497078     -4.739677      1.112677
  H      -4.933644     -3.977396      0.596248
  H      -5.049075     -5.571000      0.906370
  H      -3.588614     -4.890383      0.676394
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.201612920651
  N      -3.036012     -3.524546      1.966605
  C      -3.010193     -4.130017      0.642019
  C      -2.516477     -5.594314      0.873068
  N      -3.334836     -6.141526      2.006244
  C      -4.346059     -7.104037      1.490120
  C      -5.472647     -7.157119      2.518384
  N      -5.801127     -5.760430      2.816248
  Mo     -4.363339     -4.341612      3.192506
  N      -2.875159     -4.938474      4.355551
  C      -1.808837     -5.811627      3.875325
  C      -2.459827     -6.844820      2.969144
  H      -1.312830     -6.322128      4.708934
  H      -1.056643     -5.219911      3.329254
  H      -3.068354     -7.512482      3.587040
  H      -1.708654     -7.446099      2.442714
  H      -6.337149     -7.680787      2.094314
  H      -5.158266     -7.686023      3.431592
  H      -4.762421     -6.728179      0.552943
  H      -3.893936     -8.086290      1.307316
  H      -2.384856     -3.567804     -0.067009
  H      -4.073570     -4.131423      0.228886
  H      -1.461415     -5.563151      1.157190
  H      -2.616805     -6.215511     -0.023090
  C      -2.041599     -2.608799      2.243927
  C      -0.798500     -2.608622      1.580667
  C       0.188017     -1.696040      1.894693
  C      -0.021219     -0.736350      2.885022
  C      -1.233240     -0.686472      3.539280
  C      -2.259026     -1.595370      3.229646
  C      -3.552949     -1.531219      3.864074
  O      -4.242025     -2.619082      3.992244
  C      -4.174193     -0.332220      4.320745
  F      -5.369741     -0.586367      4.931975
  S      -3.736148      1.236076      4.111380
  C      -7.094583     -5.499173      3.191298
  C      -7.881501     -6.473784      3.840016
  C      -9.164628     -6.201087      4.259092
  C      -9.739430     -4.948987      4.026546
  C      -9.022453     -3.983420      3.355830
  C      -7.712240     -4.229103      2.909537
  C      -6.966269     -3.283689      2.108687
  O      -5.687251     -3.375829      2.084620
  C      -7.534366     -2.266579      1.267824
  F      -8.881983     -2.208925      1.176677
  S      -6.627319     -1.208588      0.394797
  C      -2.597114     -4.254593      5.525886
  C      -1.274309     -3.995560      5.931160
  C      -0.996524     -3.228567      7.044275
  C      -2.031426     -2.699085      7.814755
  C      -3.338915     -2.976143      7.480116
  C      -3.660200     -3.770778      6.364983
  C      -5.023567     -4.174619      6.085556
  O      -5.350673     -4.582523      4.904514
  C      -6.065562     -4.245959      7.067196
  F      -7.261762     -4.566603      6.495870
  S      -6.030030     -4.088243      8.702993
  H      -0.579115     -3.355927      0.831819
  H       1.138837     -1.744229      1.380645
  H       0.764608     -0.043633      3.150278
  H      -1.388389      0.026779      4.335212
  H      -7.446874     -7.433099      4.083287
  H      -9.722979     -6.957527      4.794494
  H     -10.738747     -4.734570      4.378514
  H      -9.465267     -3.012049      3.191905
  H      -0.447705     -4.342246      5.328839
  H       0.032085     -3.013777      7.300383
  H      -1.813234     -2.069077      8.665628
  H      -4.142275     -2.555658      8.065054
  N      -4.521403     -4.740015      1.094480
  H      -4.970746     -3.965332      0.580624
  H      -5.080000     -5.568908      0.883814
  H      -3.575424     -4.898140      0.651285
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.302171911634
  N      -3.011599     -3.510149      1.949502
  C      -2.964431     -4.104864      0.623167
  C      -2.485846     -5.610430      0.864578
  N      -3.323780     -6.164130      2.000731
  C      -4.339277     -7.139025      1.490933
  C      -5.474834     -7.172178      2.521983
  N      -5.825171     -5.770793      2.813943
  Mo     -4.374963     -4.340144      3.183012
  N      -2.872628     -4.946597      4.345266
  C      -1.805287     -5.821463      3.869802
  C      -2.450540     -6.861546      2.969660
  H      -1.310874     -6.327664      4.708117
  H      -1.050696     -5.232146      3.322108
  H      -3.061252     -7.527876      3.588016
  H      -1.695039     -7.465140      2.449210
  H      -6.336779     -7.705988      2.102900
  H      -5.155340     -7.688647      3.441942
  H      -4.754649     -6.784519      0.546599
  H      -3.883570     -8.123417      1.322636
  H      -2.321865     -3.538776     -0.073190
  H      -4.049437     -4.096093      0.178286
  H      -1.433983     -5.577842      1.161012
  H      -2.577182     -6.234432     -0.032719
  C      -2.015251     -2.596160      2.243588
  C      -0.761900     -2.599841      1.594612
  C       0.225038     -1.688134      1.920417
  C       0.003804     -0.726113      2.908398
  C      -1.219367     -0.674387      3.547616
  C      -2.245771     -1.582041      3.227492
  C      -3.548252     -1.511797      3.851122
  O      -4.245525     -2.603809      3.980358
  C      -4.172233     -0.310027      4.302313
  F      -5.373533     -0.564830      4.906697
  S      -3.731394      1.260323      4.096457
  C      -7.118937     -5.506368      3.191990
  C      -7.903409     -6.484412      3.843195
  C      -9.186990     -6.214296      4.269621
  C      -9.765056     -4.959601      4.043698
  C      -9.050859     -3.989470      3.371993
  C      -7.739834     -4.229407      2.915665
  C      -7.005724     -3.268812      2.116070
  O      -5.720627     -3.351908      2.074257
  C      -7.590137     -2.246678      1.287792
  F      -8.942735     -2.207126      1.217865
  S      -6.709276     -1.169948      0.406764
  C      -2.595226     -4.257795      5.519940
  C      -1.270118     -4.002637      5.923958
  C      -0.987281     -3.234157      7.039267
  C      -2.021219     -2.700421      7.809987
  C      -3.333050     -2.973897      7.473421
  C      -3.659520     -3.768880      6.358894
  C      -5.031907     -4.165699      6.083121
  O      -5.366827     -4.575994      4.898584
  C      -6.075198     -4.230826      7.067556
  F      -7.274664     -4.545037      6.493405
  S      -6.040636     -4.073009      8.705211
  H      -0.536454     -3.349770      0.847094
  H       1.184200     -1.738968      1.416798
  H       0.788820     -0.032260      3.184106
  H      -1.383813      0.041836      4.341253
  H      -7.464981     -7.445901      4.082266
  H      -9.742898     -6.975023      4.806830
  H     -10.765015     -4.746488      4.402461
  H      -9.496633     -3.016191      3.214501
  H      -0.444093     -4.354583      5.319307
  H       0.044975     -3.023111      7.295163
  H      -1.801073     -2.069512      8.663500
  H      -4.136476     -2.549516      8.059188
  N      -4.542592     -4.744485      1.074339
  H      -4.999463     -3.962703      0.563858
  H      -5.107344     -5.570244      0.860493
  H      -3.563292     -4.908043      0.627468
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.382697152891
  N      -2.987859     -3.496929      1.931723
  C      -2.919759     -4.080144      0.605517
  C      -2.458769     -5.625906      0.858272
  N      -3.313446     -6.185258      1.994934
  C      -4.332390     -7.170915      1.493745
  C      -5.476785     -7.183988      2.526382
  N      -5.849088     -5.780230      2.811522
  Mo     -4.387036     -4.337836      3.172233
  N      -2.870344     -4.953339      4.333399
  C      -1.802079     -5.829151      3.863086
  C      -2.441709     -6.876087      2.969789
  H      -1.309066     -6.330354      4.706256
  H      -1.045116     -5.242618      3.313598
  H      -3.054512     -7.540726      3.588989
  H      -1.682147     -7.482176      2.455531
  H      -6.335928     -7.728206      2.112734
  H      -5.152222     -7.687840      3.452711
  H      -4.745862     -6.837960      0.541913
  H      -3.873725     -8.157435      1.341128
  H      -2.260056     -3.512156     -0.076026
  H      -4.017786     -4.058858      0.130042
  H      -1.410214     -5.591456      1.166711
  H      -2.541616     -6.252684     -0.039594
  C      -1.990542     -2.585984      2.243871
  C      -0.726901     -2.594079      1.610805
  C       0.260028     -1.684000      1.948967
  C       0.026818     -0.719309      2.933427
  C      -1.207156     -0.665037      3.555948
  C      -2.233718     -1.570954      3.224955
  C      -3.543869     -1.493614      3.836776
  O      -4.249004     -2.587148      3.967705
  C      -4.169705     -0.288887      4.281656
  F      -5.376478     -0.542706      4.879331
  S      -3.724591      1.282439      4.078486
  C      -7.141242     -5.513899      3.192059
  C      -7.922865     -6.495852      3.844788
  C      -9.206152     -6.229243      4.278744
  C      -9.787245     -4.972266      4.060918
  C      -9.076227     -3.997518      3.389492
  C      -7.764848     -4.230732      2.922602
  C      -7.043363     -3.254396      2.126027
  O      -5.754682     -3.326091      2.064263
  C      -7.644650     -2.226396      1.311654
  F      -9.001246     -2.205494      1.262642
  S      -6.791881     -1.130708      0.425136
  C      -2.594178     -4.259996      5.511815
  C      -1.267423     -4.009012      5.915043
  C      -0.979925     -3.240083      7.032637
  C      -2.012653     -2.702544      7.803316
  C      -3.327963     -2.971731      7.464053
  C      -3.658936     -3.766178      6.350000
  C      -5.039178     -4.154969      6.077621
  O      -5.381971     -4.567054      4.891255
  C      -6.083490     -4.213874      7.064229
  F      -7.285867     -4.520877      6.487244
  S      -6.049829     -4.056404      8.703117
  H      -0.495182     -3.346577      0.865216
  H       1.227374     -1.738175      1.456782
  H       0.810576     -0.024740      3.219746
  H      -1.381255      0.054688      4.346239
  H      -7.480363     -7.459155      4.078511
  H      -9.759182     -6.994571      4.816903
  H     -10.787326     -4.760813      4.426732
  H      -9.524961     -3.022642      3.239791
  H      -0.442179     -4.366017      5.308527
  H       0.055544     -3.033442      7.288682
  H      -1.791105     -2.071816      8.659853
  H      -4.131444     -2.543895      8.050408
  N      -4.564076     -4.748857      1.053618
  H      -5.025989     -3.962511      0.547895
  H      -5.135329     -5.569647      0.837968
  H      -3.555427     -4.917001      0.605394
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.447222359251
  N      -2.965415     -3.485177      1.914043
  C      -2.876935     -4.056856      0.589231
  C      -2.435933     -5.641263      0.854146
  N      -3.303978     -6.204559      1.988791
  C      -4.326062     -7.198393      1.498412
  C      -5.478690     -7.192055      2.531158
  N      -5.871918     -5.788268      2.808855
  Mo     -4.399235     -4.334551      3.160481
  N      -2.868265     -4.957848      4.320183
  C      -1.798961     -5.833839      3.855055
  C      -2.433281     -6.887876      2.969433
  H      -1.306943     -6.329297      4.703103
  H      -1.039800     -5.250464      3.303456
  H      -3.047860     -7.550311      3.590169
  H      -1.670123     -7.496721      2.461439
  H      -6.334875     -7.746434      2.122979
  H      -5.149627     -7.683811      3.463287
  H      -4.736670     -6.885904      0.538753
  H      -3.865734     -8.187190      1.362140
  H      -2.200230     -3.488899     -0.075862
  H      -3.978557     -4.020822      0.084731
  H      -1.390734     -5.604469      1.174047
  H      -2.510863     -6.270757     -0.043774
  C      -1.967836     -2.578363      2.245259
  C      -0.694058     -2.591757      1.629482
  C       0.292674     -1.684091      1.980206
  C       0.047823     -0.716261      2.959930
  C      -1.196504     -0.658498      3.564479
  C      -2.222851     -1.562147      3.222448
  C      -3.539928     -1.477209      3.821446
  O      -4.252319     -2.570080      3.954316
  C      -4.166955     -0.269371      4.259395
  F      -5.378925     -0.520852      4.850367
  S      -3.716423      1.302028      4.058571
  C      -7.161507     -5.521534      3.191410
  C      -7.939872     -6.508068      3.844367
  C      -9.222381     -6.246114      4.285813
  C      -9.806274     -4.987262      4.077560
  C      -9.098672     -4.007641      3.407857
  C      -7.787395     -4.233137      2.930290
  C      -7.078640     -3.240803      2.138569
  O      -5.788546     -3.299173      2.055644
  C      -7.696802     -2.206288      1.338975
  F      -9.056432     -2.203788      1.309339
  S      -6.872491     -1.091999      0.449849
  C      -2.593746     -4.260533      5.501691
  C      -1.265841     -4.013756      5.904520
  C      -0.974076     -3.245532      7.024472
  C      -2.005359     -2.704862      7.795139
  C      -3.323316     -2.969182      7.452696
  C      -3.658171     -3.762229      6.338819
  C      -5.044971     -4.142401      6.069481
  O      -5.395359     -4.555575      4.882787
  C      -6.090016     -4.195488      7.057895
  F      -7.295010     -4.494742      6.478384
  S      -6.056942     -4.038955      8.697440
  H      -0.455985     -3.346937      0.886477
  H       1.267881     -1.742480      1.500295
  H       0.830012     -0.021484      3.256735
  H      -1.380423      0.065342      4.350321
  H      -7.492980     -7.472764      4.071564
  H      -9.772138     -7.016452      4.823804
  H     -10.806038     -4.777961      4.450445
  H      -9.550366     -3.031522      3.267240
  H      -0.441560     -4.375312      5.296493
  H       0.064149     -3.043796      7.280878
  H      -1.782850     -2.075517      8.655052
  H      -4.126762     -2.538549      8.039633
  N      -4.586025     -4.753735      1.032187
  H      -5.050885     -3.964975      0.532050
  H      -5.164207     -5.568668      0.815801
  H      -3.552782     -4.925780      0.585313
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.499340111377
  N      -2.944731     -3.474973      1.896842
  C      -2.837089     -4.035506      0.574369
  C      -2.418324     -5.656391      0.851768
  N      -3.295589     -6.221832      1.982215
  C      -4.320605     -7.221360      1.504823
  C      -5.480421     -7.196601      2.536247
  N      -5.892878     -5.794739      2.805856
  Mo     -4.411207     -4.330254      3.147933
  N      -2.866374     -4.959551      4.305996
  C      -1.795845     -5.834993      3.845768
  C      -2.425327     -6.896575      2.968550
  H      -1.304257     -6.323987      4.698570
  H      -1.034792     -5.255101      3.291680
  H      -3.041194     -7.556247      3.591713
  H      -1.659138     -7.508418      2.466773
  H      -6.333408     -7.760970      2.133493
  H      -5.147629     -7.676875      3.473710
  H      -4.727447     -6.928412      0.537204
  H      -3.860088     -8.212680      1.385535
  H      -2.143494     -3.469415     -0.073202
  H      -3.932133     -3.982575      0.043519
  H      -1.376363     -5.616650      1.182035
  H      -2.486173     -6.288441     -0.045802
  C      -1.947346     -2.573293      2.247854
  C      -0.663717     -2.593014      1.650501
  C       0.322795     -1.688573      2.013820
  C       0.066922     -0.717084      2.987740
  C      -1.187185     -0.654713      3.573407
  C      -2.213059     -1.555542      3.220229
  C      -3.536405     -1.462809      3.805462
  O      -4.255281     -2.553273      3.940225
  C      -4.164103     -0.251667      4.236042
  F      -5.380981     -0.499651      4.820210
  S      -3.707240      1.319005      4.037442
  C      -7.179550     -5.529142      3.189998
  C      -7.954397     -6.520910      3.841877
  C      -9.235818     -6.264629      4.290522
  C      -9.822295     -5.004267      4.093017
  C      -9.118228     -4.019540      3.426394
  C      -7.807437     -4.236579      2.938391
  C      -7.111049     -3.228503      2.153195
  O      -5.821352     -3.272021      2.048847
  C      -7.745744     -2.187130      1.368737
  F      -9.107524     -2.202213      1.356002
  S      -6.948937     -1.055094      0.479934
  C      -2.593753     -4.259015      5.489922
  C      -1.265032     -4.016245      5.892642
  C      -0.969378     -3.249914      7.015022
  C      -1.999021     -2.706949      7.785990
  C      -3.318882     -2.965999      7.440186
  C      -3.657070     -3.756852      6.326047
  C      -5.049005     -4.128342      6.059229
  O      -5.406329     -4.541800      4.873293
  C      -6.094635     -4.176628      7.049138
  F      -7.301828     -4.467944      6.467343
  S      -6.062011     -4.022023      8.688896
  H      -0.419317     -3.351013      0.910747
  H       1.305402     -1.752121      1.546878
  H       0.847372     -0.022724      3.294744
  H      -1.380892      0.073813      4.353754
  H      -7.502925     -7.486530      4.061606
  H      -9.781999     -7.040272      4.827219
  H     -10.821350     -4.797571      4.472783
  H      -9.572833     -3.042566      3.295895
  H      -0.441866     -4.381566      5.283336
  H       0.071126     -3.053395      7.271834
  H      -1.775862     -2.080228      8.649552
  H      -4.122111     -2.533400      8.027897
  N      -4.608610     -4.758855      1.010234
  H      -5.074557     -3.969276      0.516207
  H      -5.194192     -5.567202      0.794098
  H      -3.556773     -4.934218      0.567506
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.542079194654
  N      -2.926119     -3.466378      1.880467
  C      -2.801071     -4.016628      0.560815
  C      -2.406387     -5.671024      0.850467
  N      -3.288328     -6.236831      1.975135
  C      -4.316123     -7.239733      1.512579
  C      -5.481826     -7.198129      2.541476
  N      -5.911349     -5.799669      2.802481
  Mo     -4.422609     -4.325087      3.134795
  N      -2.864602     -4.958104      4.291332
  C      -1.792593     -5.832292      3.835370
  C      -2.417793     -6.901893      2.967099
  H      -1.300720     -6.314234      4.692612
  H      -1.030104     -5.256080      3.278396
  H      -3.034299     -7.558279      3.593685
  H      -1.649178     -7.516879      2.471334
  H      -6.331314     -7.772362      2.143971
  H      -5.146161     -7.667749      3.483844
  H      -4.718302     -6.965306      0.537094
  H      -3.856915     -8.233848      1.410674
  H      -2.090621     -3.454048     -0.068792
  H      -3.879496     -3.945153      0.007434
  H      -1.367332     -5.627663      1.189415
  H      -2.468212     -6.305378     -0.046489
  C      -1.929167     -2.570763      2.251623
  C      -0.636099     -2.597978      1.673506
  C       0.350355     -1.697596      2.049276
  C       0.084391     -0.721870      3.016544
  C      -1.178831     -0.653592      3.582835
  C      -2.204168     -1.551024      3.218497
  C      -3.533255     -1.450465      3.789229
  O      -4.257792     -2.537283      3.925638
  C      -4.161181     -0.235749      4.212147
  F      -5.382694     -0.479273      4.789356
  S      -3.697257      1.333502      4.015686
  C      -7.195243     -5.536638      3.187882
  C      -7.966540     -6.534167      3.837495
  C      -9.246720     -6.284268      4.292858
  C      -9.835588     -5.022648      4.106925
  C      -9.135050     -4.032670      3.444521
  C      -7.825025     -4.240928      2.946608
  C      -7.140311     -3.217872      2.169289
  O      -5.852357     -3.245557      2.044169
  C      -7.791038     -2.169597      1.399906
  F      -9.154206     -2.201150      1.401149
  S      -7.019860     -1.020834      0.514125
  C      -2.594014     -4.255208      5.477031
  C      -1.264666     -4.015912      5.879858
  C      -0.965590     -3.252545      7.004734
  C      -1.993548     -2.708290      7.776522
  C      -3.314682     -2.961998      7.427439
  C      -3.655641     -3.750029      6.312498
  C      -5.051238     -4.113385      6.047516
  O      -5.414468     -4.526315      4.862894
  C      -6.097439     -4.158433      7.038668
  F      -7.306326     -4.442040      6.454776
  S      -6.065237     -4.006980      8.678346
  H      -0.385588     -3.358989      0.937641
  H       1.339816     -1.767318      1.595801
  H       0.863155     -0.028651      3.333317
  H      -1.382022      0.080129      4.356774
  H      -7.510504     -7.500292      4.049132
  H      -9.789177     -7.065359      4.827253
  H     -10.833620     -4.818906      4.493246
  H      -9.592440     -3.055183      3.324841
  H      -0.442652     -4.383937      5.269387
  H       0.076726     -3.061220      7.261888
  H      -1.769978     -2.085303      8.643918
  H      -4.117533     -2.528419      8.016250
  N      -4.631835     -4.764088      0.987984
  H      -5.097406     -3.974561      0.500133
  H      -5.225345     -5.565445      0.773019
  H      -3.568425     -4.942177      0.552117
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.577773020947
  N      -2.909736     -3.459377      1.865268
  C      -2.769287     -4.000590      0.548364
  C      -2.399904     -5.684764      0.849400
  N      -3.282074     -6.249395      1.967485
  C      -4.312542     -7.253715      1.521127
  C      -5.482738     -7.197308      2.546662
  N      -5.926977     -5.803178      2.798727
  Mo     -4.433192     -4.319238      3.121265
  N      -2.862906     -4.953392      4.276711
  C      -1.789117     -5.825660      3.824087
  C      -2.410556     -6.903678      2.965087
  H      -1.296155     -6.300165      4.685292
  H      -1.025763     -5.253141      3.263862
  H      -3.026961     -7.556352      3.596088
  H      -1.640067     -7.521818      2.475002
  H      -6.328396     -7.781327      2.154156
  H      -5.145012     -7.657257      3.493525
  H      -4.709237     -6.996725      0.538009
  H      -3.856021     -8.250879      1.436736
  H      -2.041894     -3.442982     -0.063309
  H      -3.822316     -3.909625     -0.022940
  H      -1.363226     -5.637148      1.194873
  H      -2.456870     -6.321026     -0.046869
  C      -1.913247     -2.570757      2.256476
  C      -0.611268     -2.606781      1.698040
  C       0.375489     -1.711304      2.085941
  C       0.100643     -0.730715      3.045922
  C      -1.170966     -0.655055      3.592748
  C      -2.195946     -1.548462      3.217375
  C      -3.530377     -1.440068      3.773127
  O      -4.259842     -2.522480      3.910842
  C      -4.158099     -0.221442      4.188170
  F      -5.384019     -0.459720      4.758239
  S      -3.686476      1.345784      3.993670
  C      -7.208574     -5.543934      3.185220
  C      -7.976423     -6.547596      3.831587
  C      -9.255337     -6.304483      4.293129
  C      -9.846474     -5.041787      4.119279
  C      -9.149412     -4.046473      3.461930
  C      -7.840349     -4.246001      2.954762
  C      -7.166422     -3.209057      2.186242
  O      -5.881063     -3.220544      2.041773
  C      -7.832574     -2.154114      1.431585
  F      -9.196495     -2.200976      1.443786
  S      -7.084620     -0.989553      0.551154
  C      -2.594410     -4.249037      5.463609
  C      -1.264534     -4.012360      5.866709
  C      -0.962644     -3.252791      6.994141
  C      -1.989075     -2.708379      7.767352
  C      -3.310959     -2.957070      7.415252
  C      -3.654055     -3.741868      6.298947
  C      -5.051884     -4.098196      6.034982
  O      -5.419689     -4.509827      4.851715
  C      -6.098764     -4.141967      7.027131
  F      -7.308774     -4.418485      6.441215
  S      -6.067053     -3.994996      8.666577
  H      -0.355105     -3.371083      0.966645
  H       1.371214     -1.788270      1.646214
  H       0.878024     -0.039425      3.371913
  H      -1.383044      0.084328      4.359528
  H      -7.516005     -7.513898      4.034818
  H      -9.794038     -7.091046      4.824415
  H     -10.843256     -4.841271      4.511810
  H      -9.609415     -3.068744      3.353457
  H      -0.443544     -4.381810      5.255085
  H       0.081050     -3.066247      7.251525
  H      -1.765312     -2.089984      8.638679
  H      -4.113374     -2.523598      8.005534
  N      -4.655651     -4.769206      0.965529
  H      -5.119806     -3.979759      0.483471
  H      -5.257604     -5.563388      0.752524
  H      -3.588262     -4.949383      0.539064
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.608047044888
  N      -2.895588     -3.453930      1.851506
  C      -2.741727     -3.987648      0.536708
  C      -2.398164     -5.697168      0.847638
  N      -3.276626     -6.259423      1.959207
  C      -4.309809     -7.263667      1.529904
  C      -5.483075     -7.194763      2.551693
  N      -5.939697     -5.805401      2.794672
  Mo     -4.442817     -4.312862      3.107514
  N      -2.861234     -4.945426      4.262593
  C      -1.785372     -5.815137      3.812119
  C      -2.403459     -6.901856      2.962531
  H      -1.290451     -6.282038      4.676671
  H      -1.021820     -5.246129      3.248306
  H      -3.018984     -7.550498      3.598869
  H      -1.631555     -7.523024      2.477708
  H      -6.324598     -7.788515      2.163931
  H      -5.143951     -7.646108      3.502629
  H      -4.700420     -7.023010      0.539466
  H      -3.857167     -8.264085      1.462895
  H      -1.997175     -3.436402     -0.057310
  H      -3.762975     -3.876906     -0.047789
  H      -1.363166     -5.644816      1.197137
  H      -2.451477     -6.334780     -0.048072
  C      -1.899401     -2.573279      2.262289
  C      -0.589083     -2.619540      1.723722
  C       0.398469     -1.729810      2.123340
  C       0.116106     -0.743702      3.075551
  C      -1.163158     -0.659060      3.603071
  C      -2.188157     -1.547752      3.216902
  C      -3.527628     -1.431399      3.757425
  O      -4.261481     -2.509013      3.896138
  C      -4.154647     -0.208488      4.164381
  F      -5.384816     -0.440839      4.727147
  S      -3.674683      1.356173      3.971499
  C      -7.219652     -5.550943      3.182255
  C      -7.984162     -6.560989      3.824587
  C      -9.261884     -6.324880      4.291782
  C      -9.855289     -5.061289      4.130307
  C      -9.161684     -4.060548      3.478566
  C      -7.853714     -4.251619      2.962831
  C      -7.189619     -3.202017      2.203625
  O      -5.907273     -3.197509      2.041808
  C      -7.870301     -2.140842      1.463099
  F      -9.234471     -2.201812      1.483169
  S      -7.142654     -0.961380      0.589962
  C      -2.594856     -4.240498      5.450213
  C      -1.264523     -4.005286      5.853705
  C      -0.960597     -3.250085      6.983758
  C      -1.985858     -2.706771      7.758981
  C      -3.308047     -2.951177      7.404220
  C      -3.652529     -3.732526      6.286029
  C      -5.051258     -4.083370      6.022203
  O      -5.422129     -4.492985      4.839933
  C      -6.098995     -4.128100      7.015059
  F      -7.309523     -4.398459      6.427063
  S      -6.067900     -3.986962      8.654241
  H      -0.327923     -3.387495      0.997319
  H       1.399887     -1.815115      1.697518
  H       0.892605     -0.055154      3.410169
  H      -1.383306      0.086437      4.362076
  H      -7.519623     -7.527240      4.019322
  H      -9.796845     -7.116897      4.819348
  H     -10.850687     -4.864270      4.528738
  H      -9.624135     -3.082792      3.381449
  H      -0.444271     -4.374724      5.240858
  H       0.084080     -3.067516      7.241262
  H      -1.762154     -2.093530      8.634265
  H      -4.110122     -2.518975      7.996323
  N      -4.680103     -4.773960      0.942863
  H      -5.142114     -3.984002      0.466004
  H      -5.290914     -5.560911      0.732464
  H      -3.616440     -4.955530      0.528079
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.633947705821
  N      -2.883590     -3.450028      1.839263
  C      -2.718053     -3.978010      0.525503
  C      -2.400146     -5.707709      0.844295
  N      -3.271713     -6.266807      1.950279
  C      -4.307765     -7.270023      1.538499
  C      -5.482719     -7.190958      2.556563
  N      -5.949662     -5.806434      2.790418
  Mo     -4.451469     -4.306005      3.093619
  N      -2.859574     -4.934191      4.249315
  C      -1.781368     -5.800682      3.799622
  C      -2.396319     -6.896293      2.959481
  H      -1.283564     -6.259982      4.666810
  H      -1.018384     -5.234787      3.231899
  H      -3.010192     -7.540704      3.601962
  H      -1.623306     -7.520240      2.479486
  H      -6.319795     -7.794460      2.173375
  H      -5.142645     -7.634683      3.511161
  H      -4.691916     -7.044801      0.541138
  H      -3.859911     -8.273799      1.488619
  H      -1.955969     -3.434629     -0.051177
  H      -3.704417     -3.847643     -0.068203
  H      -1.366011     -5.650375      1.195150
  H      -2.450986     -6.345944     -0.051165
  C      -1.887378     -2.578417      2.268884
  C      -0.569267     -2.636512      1.750338
  C       0.419683     -1.753424      2.161311
  C       0.131225     -0.761106      3.105317
  C      -1.155012     -0.665709      3.613699
  C      -2.180578     -1.548871      3.216979
  C      -3.524835     -1.424159      3.742169
  O      -4.262811     -2.496778      3.881710
  C      -4.150508     -0.196547      4.140764
  F      -5.384834     -0.422252      4.696121
  S      -3.661421      1.365012      3.948954
  C      -7.228654     -5.557607      3.179226
  C      -7.989866     -6.574221      3.816862
  C      -9.266545     -6.345262      4.289219
  C      -9.862352     -5.081003      4.140285
  C      -9.172256     -4.074695      3.494515
  C      -7.865468     -4.257653      2.970894
  C      -7.210315     -3.196570      2.221240
  O      -5.931074     -3.176707      2.044429
  C      -7.904436     -2.129721      1.494184
  F      -9.268453     -2.203748      1.519188
  S      -7.194049     -0.936050      0.630015
  C      -2.595330     -4.229556      5.437272
  C      -1.264629     -3.994450      5.841210
  C      -0.959578     -3.243978      6.973970
  C      -1.984177     -2.703137      7.751754
  C      -3.306286     -2.944331      7.394728
  C      -3.651298     -3.722136      6.274184
  C      -5.049719     -4.069344      6.009613
  O      -5.422071     -4.476244      4.827719
  C      -6.098503     -4.117474      7.002813
  F      -7.308939     -4.382837      6.412569
  S      -6.068173     -3.983558      8.641784
  H      -0.303903     -3.408581      1.029432
  H       1.426293     -1.848244      1.749588
  H       0.907495     -0.076162      3.448052
  H      -1.382265      0.086365      4.364405
  H      -7.521492     -7.540274      4.003150
  H      -9.797784     -7.142730      4.812585
  H     -10.856315     -4.887813      4.544353
  H      -9.637030     -3.097077      3.408741
  H      -0.444722     -4.362317      5.226976
  H       0.085721     -3.064260      7.231515
  H      -1.760825     -2.095378      8.630983
  H      -4.108273     -2.514639      7.988967
  N      -4.705426     -4.778028      0.919868
  H      -5.164630     -3.986681      0.447643
  H      -5.325375     -5.557724      0.712587
  H      -3.652856     -4.960246      0.518764
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.656164376871
  N      -2.873637     -3.447773      1.828508
  C      -2.697646     -3.971860      0.514598
  C      -2.404591     -5.715703      0.838635
  N      -3.267017     -6.271364      1.940693
  C      -4.306117     -7.273110      1.546582
  C      -5.481485     -7.186153      2.561286
  N      -5.957164     -5.806326      2.786067
  Mo     -4.459266     -4.298643      3.079570
  N      -2.858024     -4.919654      4.237119
  C      -1.777208     -5.782167      3.786712
  C      -2.388942     -6.886774      2.955953
  H      -1.275534     -6.233995      4.655743
  H      -1.015678     -5.218707      3.214766
  H      -3.000414     -7.526915      3.605181
  H      -1.614917     -7.513079      2.480399
  H      -6.313797     -7.799523      2.182604
  H      -5.140654     -7.623071      3.519153
  H      -4.683661     -7.062681      0.542754
  H      -3.863571     -8.280205      1.513499
  H      -1.917483     -3.438065     -0.044886
  H      -3.649629     -3.822070     -0.085959
  H      -1.370478     -5.653514      1.188302
  H      -2.453988     -6.353627     -0.057073
  C      -1.876929     -2.586393      2.276080
  C      -0.551528     -2.658204      1.777828
  C       0.439534     -1.782774      2.199894
  C       0.146445     -0.783472      3.135202
  C      -1.146147     -0.675297      3.624456
  C      -2.173004     -1.551922      3.217394
  C      -3.521796     -1.418047      3.727216
  O      -4.263985     -2.485516      3.867644
  C      -4.145215     -0.185234      4.117029
  F      -5.383686     -0.403337      4.664966
  S      -3.645938      1.372623      3.925473
  C      -7.235797     -5.563905      3.176361
  C      -7.993622     -6.587257      3.808763
  C      -9.269434     -6.365625      4.285889
  C      -9.867928     -5.101001      4.149617
  C      -9.181520     -4.088917      3.510032
  C      -7.875992     -4.264047      2.979112
  C      -7.229049     -3.192495      2.239062
  O      -5.952761     -3.158222      2.049811
  C      -7.935400     -2.120564      1.524893
  F      -9.298942     -2.206845      1.552143
  S      -7.239409     -0.913069      0.671250
  C      -2.595950     -4.216143      5.425125
  C      -1.265005     -3.979623      5.829466
  C      -0.959828     -3.234069      6.965035
  C      -1.984373     -2.697204      7.745860
  C      -3.306066     -2.936556      7.386984
  C      -3.650665     -3.710804      6.263695
  C      -5.047708     -4.056451      5.997518
  O      -5.419959     -4.459919      4.815220
  C      -6.097675     -4.110584      6.990642
  F      -7.307442     -4.372297      6.397931
  S      -6.068214     -3.985323      8.629511
  H      -0.282886     -3.434997      1.062982
  H       1.450905     -1.888467      1.802618
  H       0.923263     -0.103096      3.485666
  H      -1.379405      0.083883      4.366358
  H      -7.521669     -7.553012      3.986711
  H      -9.796909     -7.168591      4.804681
  H     -10.860453     -4.912069      4.559151
  H      -9.648546     -3.111584      3.435508
  H      -0.444998     -4.344264      5.213580
  H       0.085758     -3.055810      7.222555
  H      -1.761710     -2.095050      8.628986
  H      -4.108332     -2.510691      7.983640
  N      -4.732036     -4.781010      0.896332
  H      -5.187686     -3.987278      0.428329
  H      -5.361266     -5.553426      0.692430
  H      -3.696906     -4.963085      0.510610
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.675212171638
  N      -2.865635     -3.447402      1.819136
  C      -2.679753     -3.969456      0.504087
  C      -2.410152     -5.720467      0.830102
  N      -3.262230     -6.272847      1.930410
  C      -4.304479     -7.273065      1.553793
  C      -5.479139     -7.180398      2.565804
  N      -5.962579     -5.805074      2.781703
  Mo     -4.466409     -4.290710      3.065319
  N      -2.856772     -4.901866      4.226180
  C      -1.773064     -5.759493      3.773489
  C      -2.381159     -6.873105      2.951877
  H      -1.266468     -6.204094      4.643497
  H      -1.013999     -5.197442      3.197059
  H      -2.989549     -7.509156      3.608163
  H      -1.605958     -7.501164      2.480456
  H      -6.306365     -7.803805      2.191648
  H      -5.137463     -7.611160      3.526529
  H      -4.675564     -7.076921      0.543989
  H      -3.867330     -8.283267      1.537048
  H      -1.880891     -3.447202     -0.038137
  H      -3.601012     -3.800000     -0.103031
  H      -1.375295     -5.654162      1.176489
  H      -2.458925     -6.356966     -0.066508
  C      -1.867804     -2.597506      2.283678
  C      -0.535590     -2.685258      1.806232
  C       0.458407     -1.818642      2.239217
  C       0.162181     -0.811448      3.165173
  C      -1.136195     -0.688199      3.635056
  C      -2.165220     -1.557078      3.217822
  C      -3.518268     -1.412788      3.712282
  O      -4.265140     -2.474868      3.853952
  C      -4.138219     -0.174174      4.092678
  F      -5.380889     -0.383367      4.633279
  S      -3.627370      1.379277      3.900205
  C      -7.241319     -5.569848      3.173882
  C      -7.995482     -6.600170      3.800597
  C      -9.270600     -6.386167      4.282248
  C      -9.872229     -5.121573      4.158806
  C      -9.189848     -4.103400      3.525531
  C      -7.885671     -4.270803      2.987752
  C      -7.246407     -3.189544      2.257275
  O      -5.972751     -3.142001      2.058180
  C      -7.963760     -2.113100      1.555617
  F      -9.326560     -2.211172      1.582738
  S      -7.279776     -0.891804      0.714064
  C      -2.596938     -4.200231      5.414051
  C      -1.265923     -3.960658      5.818680
  C      -0.961689     -3.220020      6.957139
  C      -1.986859     -2.688684      7.741357
  C      -3.307830     -2.927829      7.381042
  C      -3.650992     -3.698617      6.254716
  C      -5.045719     -4.044913      5.986112
  O      -5.416355     -4.444200      4.802586
  C      -6.096914     -4.107698      6.978703
  F      -7.305498     -4.367220      6.383335
  S      -6.068332     -3.992483      8.617602
  H      -0.264715     -3.467590      1.098154
  H       1.474156     -1.936809      1.856960
  H       0.940415     -0.136706      3.523104
  H      -1.374226      0.078708      4.367625
  H      -7.520122     -7.565549      3.970285
  H      -9.794156     -7.194770      4.796149
  H     -10.863336     -4.937464      4.573752
  H      -9.659152     -3.126502      3.462177
  H      -0.445357     -4.320383      5.200830
  H       0.083857     -3.041609      7.214590
  H      -1.765278     -2.092033      8.628263
  H      -4.110838     -2.507119      7.980316
  N      -4.760481     -4.782402      0.872063
  H      -5.211606     -3.985225      0.408083
  H      -5.399024     -5.547475      0.671460
  H      -3.747155     -4.963684      0.502941
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.691532406589
  N      -2.859527     -3.449182      1.810946
  C      -2.663672     -3.971206      0.494185
  C      -2.415544     -5.721520      0.818431
  N      -3.257063     -6.271057      1.919416
  C      -4.302392     -7.269967      1.559782
  C      -5.475399     -7.173618      2.569998
  N      -5.966276     -5.802636      2.777425
  Mo     -4.473122     -4.282135      3.050852
  N      -2.856102     -4.881137      4.216703
  C      -1.769195     -5.732874      3.760224
  C      -2.372907     -6.855301      2.947196
  H      -1.256679     -6.170642      4.630316
  H      -1.013649     -5.170925      3.179247
  H      -2.977741     -7.487681      3.610436
  H      -1.596086     -7.484366      2.479763
  H      -6.297229     -7.807218      2.200434
  H      -5.132524     -7.598722      3.533141
  H      -4.667482     -7.087627      0.544569
  H      -3.870292     -8.282895      1.558733
  H      -1.845615     -3.462657     -0.030723
  H      -3.559562     -3.781274     -0.120846
  H      -1.379324     -5.652680      1.160163
  H      -2.464334     -6.355462     -0.079766
  C      -1.859787     -2.611868      2.291304
  C      -0.521308     -2.717844      1.835219
  C       0.476480     -1.861220      2.278962
  C       0.178663     -0.845235      3.194878
  C      -1.124891     -0.704597      3.645049
  C      -2.157015     -1.564427      3.217789
  C      -3.513944     -1.408160      3.697054
  O      -4.266310     -2.464456      3.840613
  C      -4.128915     -0.163056      4.067249
  F      -5.375834     -0.361679      4.600766
  S      -3.604849      1.385178      3.872332
  C      -7.245446     -5.575458      3.172000
  C      -7.995508     -6.613086      3.792600
  C      -9.270097     -6.407179      4.278639
  C      -9.875450     -5.143081      4.168264
  C      -9.197573     -4.118395      3.541431
  C      -7.894833     -4.277927      2.997124
  C      -7.262887     -3.187430      2.276231
  O      -5.991420     -3.127872      2.069822
  C      -7.989984     -2.106930      1.587007
  F      -9.351838     -2.216599      1.611912
  S      -7.316146     -0.871492      0.759273
  C      -2.598613     -4.182038      5.404385
  C      -1.267753     -3.937832      5.809191
  C      -0.965540     -3.201871      6.950544
  C      -1.992035     -2.677437      7.738262
  C      -3.312004     -2.918139      7.376870
  C      -3.652666     -3.685724      6.247359
  C      -5.044280     -4.034838      5.975529
  O      -5.411891     -4.429152      4.789988
  C      -6.096673     -4.108788      6.967102
  F      -7.303627     -4.367591      6.368922
  S      -6.068920     -4.004911      8.606155
  H      -0.249308     -3.506600      1.134660
  H       1.496195     -1.993528      1.912356
  H       0.959188     -0.177222      3.560102
  H      -1.366350      0.070630      4.367832
  H      -7.516811     -7.578016      3.954023
  H      -9.789485     -7.221664      4.787316
  H     -10.865183     -4.964499      4.588635
  H      -9.669271     -3.142101      3.489209
  H      -0.446185     -4.291097      5.189134
  H       0.079648     -3.021628      7.207939
  H      -1.771965     -2.085891      8.628692
  H      -4.116266     -2.503761      7.978811
  N      -4.791391     -4.781644      0.847033
  H      -5.236606     -3.979923      0.387012
  H      -5.439233     -5.539245      0.649306
  H      -3.801137     -4.961915      0.494930
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.705531169693
  N      -2.855152     -3.453246      1.803721
  C      -2.648768     -3.977651      0.485214
  C      -2.419675     -5.718799      0.803903
  N      -3.251308     -6.266063      1.907867
  C      -4.299465     -7.264030      1.564224
  C      -5.470098     -7.165780      2.573634
  N      -5.968563     -5.799028      2.773318
  Mo     -4.479538     -4.272940      3.036273
  N      -2.856371     -4.858373      4.209098
  C      -1.766025     -5.703401      3.747721
  C      -2.364438     -6.833979      2.942121
  H      -1.246971     -6.135036      4.617085
  H      -1.014828     -5.140340      3.162589
  H      -2.965772     -7.463279      3.611570
  H      -1.585329     -7.463310      2.478845
  H      -6.286310     -7.809586      2.208670
  H      -5.125529     -7.585667      3.538732
  H      -4.659236     -7.094898      0.544266
  H      -3.871752     -8.279214      1.577978
  H      -1.811310     -3.485098     -0.022635
  H      -3.524357     -3.766250     -0.139672
  H      -1.381641     -5.650015      1.140461
  H      -2.469033     -6.349271     -0.096438
  C      -1.852570     -2.629056      2.298267
  C      -0.508612     -2.754718      1.863448
  C       0.493653     -1.908919      2.317544
  C       0.195809     -0.883692      3.223155
  C      -1.112161     -0.724046      3.653724
  C      -2.148155     -1.573757      3.216701
  C      -3.508437     -1.404064      3.681411
  O      -4.267309     -2.454020      3.827703
  C      -4.116785     -0.151838      4.040697
  F      -5.367882     -0.338157      4.567667
  S      -3.577962      1.390369      3.841557
  C      -7.248353     -5.580775      3.170835
  C      -7.993829     -6.626122      3.784820
  C      -9.268061     -6.428880      4.275127
  C      -9.877759     -5.165759      4.178126
  C      -9.204873     -4.134059      3.557984
  C      -7.903619     -4.285373      3.007467
  C      -7.278674     -3.185829      2.296348
  O      -6.008872     -3.115592      2.085046
  C      -8.014137     -2.101470      1.619844
  F      -9.374912     -2.222631      1.640631
  S      -7.348957     -0.851228      0.808026
  C      -2.601353     -4.162381      5.396658
  C      -1.270896     -3.912330      5.801684
  C      -0.971722     -3.180450      6.945740
  C      -2.000194     -2.663652      7.736606
  C      -3.318916     -2.907548      7.374399
  C      -3.656060     -3.672469      6.241790
  C      -5.043919     -4.026238      5.965890
  O      -5.407225     -4.414777      4.777653
  C      -6.097484     -4.113384      6.955932
  F      -7.302438     -4.372738      6.354822
  S      -6.070484     -4.021862      8.595226
  H      -0.236508     -3.550422      1.170796
  H       1.516760     -2.056505      1.966729
  H       0.979347     -0.223273      3.595420
  H      -1.355677      0.059776      4.366643
  H      -7.511823     -7.590554      3.937861
  H      -9.783025     -7.249570      4.778148
  H     -10.866196     -4.993477      4.603920
  H      -9.679122     -3.158537      3.516911
  H      -0.447924     -4.258079      5.179429
  H       0.072810     -2.996876      7.203204
  H      -1.782037     -2.076360      8.630024
  H      -4.124909     -2.500181      7.978756
  N      -4.825287     -4.778263      0.821464
  H      -5.262660     -3.970831      0.365313
  H      -5.482403     -5.528162      0.625960
  H      -3.855501     -4.958009      0.485791
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.717642678249
  N      -2.852258     -3.459360      1.797294
  C      -2.634564     -3.989010      0.477557
  C      -2.421871     -5.712577      0.787386
  N      -3.244975     -6.258200      1.896083
  C      -4.295572     -7.255649      1.566777
  C      -5.463331     -7.157019      2.576313
  N      -5.969694     -5.794405      2.769412
  Mo     -4.485714     -4.263213      3.021770
  N      -2.857885     -4.834840      4.203773
  C      -1.764034     -5.672682      3.736890
  C      -2.356257     -6.810260      2.936943
  H      -1.238275     -6.099221      4.604838
  H      -1.017677     -5.107438      3.148421
  H      -2.954724     -7.437265      3.611198
  H      -1.574062     -7.439187      2.478247
  H      -6.273887     -7.810724      2.215793
  H      -5.116568     -7.572215      3.542868
  H      -4.650831     -7.098799      0.542830
  H      -3.871402     -8.272591      1.594027
  H      -1.777891     -3.514637     -0.013943
  H      -3.493297     -3.755484     -0.158770
  H      -1.381710     -5.647397      1.119041
  H      -2.472360     -6.339117     -0.115381
  C      -1.845833     -2.648157      2.303882
  C      -0.497376     -2.794000      1.889418
  C       0.509819     -1.959350      2.353106
  C       0.213410     -0.924923      3.248647
  C      -1.098096     -0.745582      3.660380
  C      -2.138492     -1.584502      3.214047
  C      -3.501503     -1.400344      3.665353
  O      -4.267914     -2.443341      3.815302
  C      -4.101726     -0.140495      4.013168
  F      -5.356750     -0.312984      4.534404
  S      -3.547062      1.394988      3.807866
  C      -7.250179     -5.585898      3.170400
  C      -7.990608     -6.639411      3.777192
  C      -9.264663     -6.451439      4.271613
  C      -9.879301     -5.189759      4.188289
  C      -9.211829     -4.150525      3.575227
  C      -7.912042     -4.293118      3.018891
  C      -7.293759     -3.184471      2.318002
  O      -6.025047     -3.104886      2.104027
  C      -8.036090     -2.096116      1.654898
  F      -9.395732     -2.228621      1.669863
  S      -7.378378     -0.830189      0.861467
  C      -2.605448     -4.142361      5.391338
  C      -1.275633     -3.885756      5.796762
  C      -0.980357     -3.156952      6.943080
  C      -2.011356     -2.647685      7.736279
  C      -3.328640     -2.896129      7.373436
  C      -3.661392     -3.659258      6.238092
  C      -5.045045     -4.019002      5.957278
  O      -5.402992     -4.401046      4.765837
  C      -6.099745     -4.120627      6.945345
  F      -7.302447     -4.381503      6.341297
  S      -6.073307     -4.042015      8.584906
  H      -0.226015     -3.596820      1.204660
  H       1.535613     -2.122657      2.017576
  H       1.000471     -0.272614      3.627542
  H      -1.342350      0.046704      4.363799
  H      -7.505290     -7.603318      3.921649
  H      -9.775000     -7.278693      4.768447
  H     -10.866565     -5.024561      4.619419
  H      -9.688801     -3.175940      3.545334
  H      -0.450929     -4.223561      5.172572
  H       0.063265     -2.968860      7.200819
  H      -1.795427     -2.063300      8.631854
  H      -4.136758     -2.495783      7.979639
  N      -4.862128     -4.771952      0.795705
  H      -5.289331     -3.957626      0.343237
  H      -5.528359     -5.513919      0.601690
  H      -3.906811     -4.952373      0.475040
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.728279856001
  N      -2.850507     -3.466827      1.791534
  C      -2.620727     -4.004774      0.471535
  C      -2.422140     -5.703426      0.770162
  N      -3.238476     -6.248122      1.884566
  C      -4.290910     -7.245545      1.567373
  C      -5.455446     -7.147760      2.577823
  N      -5.969887     -5.789106      2.765731
  Mo     -4.491661     -4.253058      3.007492
  N      -2.860745     -4.811881      4.200820
  C      -1.763557     -5.642480      3.728351
  C      -2.349027     -6.785633      2.931940
  H      -1.231311     -6.065200      4.594337
  H      -1.022143     -5.074043      3.137635
  H      -2.945626     -7.411285      3.609182
  H      -1.562995     -7.413596      2.478298
  H      -6.260569     -7.810689      2.221450
  H      -5.106074     -7.558844      3.545351
  H      -4.642665     -7.099661      0.540288
  H      -3.869273     -8.263741      1.606315
  H      -1.745317     -3.550381     -0.004520
  H      -3.464234     -3.748973     -0.177174
  H      -1.379666     -5.646193      1.097719
  H      -2.474430     -6.326164     -0.134977
  C      -1.839383     -2.667903      2.307819
  C      -0.487429     -2.833792      1.912428
  C       0.524901     -2.010116      2.384717
  C       0.231076     -0.966782      3.270637
  C      -1.083121     -0.767849      3.664686
  C      -2.128171     -1.595749      3.209611
  C      -3.493291     -1.396614      3.648875
  O      -4.268062     -2.432123      3.803336
  C      -4.084287     -0.128842      3.984753
  F      -5.342868     -0.286405      4.501136
  S      -3.513344      1.399419      3.771402
  C      -7.251052     -5.590982      3.170624
  C      -7.986024     -6.653026      3.769719
  C      -9.260093     -6.474883      4.268000
  C      -9.880215     -5.215095      4.198441
  C      -9.218471     -4.167882      3.592878
  C      -7.920030     -4.301176      3.031249
  C      -7.308018     -3.183207      2.341265
  O      -6.039797     -3.095541      2.126481
  C      -8.055632     -2.090398      1.692550
  F      -9.414179     -2.233868      1.700324
  S      -7.404420     -0.807895      0.920155
  C      -2.610920     -4.123039      5.388439
  C      -1.281909     -3.859636      5.794328
  C      -0.991054     -3.132666      6.942281
  C      -2.024929     -2.630162      7.736850
  C      -3.340703     -2.884080      7.373584
  C      -3.668529     -3.646461      6.236081
  C      -5.047787     -4.012874      5.949663
  O      -5.399718     -4.387878      4.754748
  C      -6.103526     -4.129439      6.935515
  F      -7.303878     -4.392479      6.328715
  S      -6.077208     -4.063846      8.575310
  H      -0.217404     -3.643758      1.235435
  H       1.552684     -2.189067      2.063617
  H       1.021926     -0.322734      3.655654
  H      -1.326985      0.032483      4.359262
  H      -7.497347     -7.616362      3.905444
  H      -9.765666     -7.309009      4.758137
  H     -10.866488     -5.057680      4.634664
  H      -9.698362     -3.194417      3.574072
  H      -0.455360     -4.189585      5.168421
  H       0.051493     -2.939233      7.200425
  H      -1.811350     -2.047061      8.633591
  H      -4.151153     -2.490145      7.980933
  N      -4.900912     -4.762606      0.769889
  H      -5.315659     -3.940303      0.320859
  H      -5.575848     -5.496613      0.576541
  H      -3.952881     -4.945279      0.462668
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.737660832903
  N      -2.849155     -3.474716      1.786370
  C      -2.606671     -4.024141      0.467471
  C      -2.421079     -5.692795      0.753853
  N      -3.232651     -6.237143      1.874112
  C      -4.286203     -7.234843      1.566392
  C      -5.447140     -7.138717      2.578342
  N      -5.969227     -5.783635      2.762364
  Mo     -4.497131     -4.242737      2.993563
  N      -2.864813     -4.791326      4.200277
  C      -1.764897     -5.615649      3.722868
  C      -2.343953     -6.762513      2.927758
  H      -1.227019     -6.036174      4.586596
  H      -1.027725     -5.043918      3.131136
  H      -2.940258     -7.387549      3.605888
  H      -1.553712     -7.389468      2.479720
  H      -6.247447     -7.809702      2.225723
  H      -5.094972     -7.546339      3.546428
  H      -4.635636     -7.098131      0.537079
  H      -3.866112     -8.253860      1.614714
  H      -1.713013     -3.591165      0.006213
  H      -3.435001     -3.746273     -0.194182
  H      -1.376280     -5.648827      1.078411
  H      -2.476208     -6.312409     -0.153279
  C      -1.832892     -2.686435      2.309860
  C      -0.478341     -2.870496      1.931451
  C       0.538715     -2.056634      2.411067
  C       0.247914     -1.005357      3.288379
  C      -1.068230     -0.788545      3.666568
  C      -2.117541     -1.606126      3.203459
  C      -3.484148     -1.392490      3.632295
  O      -4.267604     -2.420220      3.791777
  C      -4.065513     -0.116850      3.956071
  F      -5.327117     -0.259187      4.468574
  S      -3.478774      1.404023      3.733095
  C      -7.250986     -5.596106      3.171409
  C      -7.980275     -6.666788      3.762526
  C      -9.254593     -6.498820      4.264158
  C      -9.880597     -5.241333      4.207927
  C      -9.224655     -4.185942      3.610187
  C      -7.927294     -4.309480      3.044077
  C      -7.321003     -3.182005      2.365772
  O      -6.052662     -3.087417      2.151749
  C      -8.072164     -2.084012      1.732499
  F      -9.429748     -2.237732      1.731848
  S      -7.426513     -0.784268      0.983806
  C      -2.617449     -4.105927      5.387870
  C      -1.289264     -3.836272      5.794291
  C      -1.002922     -3.109709      6.943061
  C      -2.039754     -2.612257      7.737815
  C      -3.354092     -2.871820      7.374298
  C      -3.676922     -3.634620      6.235436
  C      -5.051890     -4.007521      5.942913
  O      -5.397621     -4.375178      4.744529
  C      -6.108584     -4.138468      6.926522
  F      -7.306666     -4.403767      6.317305
  S      -6.081765     -4.085503      8.566464
  H      -0.209555     -3.686960      1.261615
  H       1.567857     -2.249905      2.102823
  H       1.042307     -0.368962      3.678844
  H      -1.311157      0.018928      4.353360
  H      -7.488220     -7.629485      3.889632
  H      -9.755426     -7.339943      4.747209
  H     -10.866149     -5.092156      4.648707
  H      -9.707643     -3.213783      3.602032
  H      -0.461019     -4.159271      5.166938
  H       0.038505     -2.910777      7.201741
  H      -1.828391     -2.028629      8.634580
  H      -4.166837     -2.482882      7.981932
  N      -4.939785     -4.750287      0.743805
  H      -5.339870     -3.919113      0.298008
  H      -5.622818     -5.476558      0.550217
  H      -3.993314     -4.936944      0.449122
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.745818272288
  N      -2.847318     -3.481764      1.781646
  C      -2.591891     -4.045888      0.465523
  C      -2.419662     -5.682802      0.740019
  N      -3.228546     -6.226641      1.865456
  C      -4.282656     -7.224417      1.564250
  C      -5.439337     -7.130501      2.578151
  N      -5.967608     -5.778391      2.759432
  Mo     -4.501740     -4.232346      2.980033
  N      -2.869693     -4.774643      4.201943
  C      -1.768126     -5.594670      3.720587
  C      -2.342280     -6.743151      2.924968
  H      -1.225767     -6.014743      4.581914
  H      -1.033816     -5.020737      3.128481
  H      -2.940199     -7.367818      3.602042
  H      -1.548106     -7.369752      2.482981
  H      -6.235950     -7.807766      2.228808
  H      -5.084455     -7.535564      3.546388
  H      -4.631151     -7.094378      0.533622
  H      -3.863411     -8.244002      1.619042
  H      -1.680518     -3.635449      0.018780
  H      -3.403871     -3.746603     -0.209478
  H      -1.372778     -5.658389      1.062681
  H      -2.479378     -6.300357     -0.168426
  C      -1.826091     -2.701807      2.310021
  C      -0.469585     -2.900898      1.946155
  C       0.551270     -2.094990      2.431757
  C       0.263235     -1.037210      3.301877
  C      -1.054327     -0.805445      3.666380
  C      -2.107011     -1.614109      3.195910
  C      -3.474554     -1.387400      3.616066
  O      -4.266392     -2.407404      3.780565
  C      -4.046725     -0.104298      3.927931
  F      -5.310615     -0.232060      4.437705
  S      -3.445793      1.409443      3.694061
  C      -7.249868     -5.601265      3.172745
  C      -7.973341     -6.680439      3.755952
  C      -9.248231     -6.522898      4.260087
  C      -9.880555     -5.268178      4.216002
  C      -9.230371     -4.204678      3.626177
  C      -7.933638     -4.318083      3.056789
  C      -7.332501     -3.181119      2.390878
  O      -6.063495     -3.080403      2.179032
  C      -8.085565     -2.077258      1.773776
  F      -9.442342     -2.240488      1.763211
  S      -7.444672     -0.759943      1.051216
  C      -2.624312     -4.092154      5.389264
  C      -1.296842     -3.817583      5.796537
  C      -1.014822     -3.089933      6.945215
  C      -2.054485     -2.594946      7.738694
  C      -3.367530     -2.859548      7.374905
  C      -3.685605     -3.623998      6.235631
  C      -5.056569     -4.002494      5.936779
  O      -5.396442     -4.362761      4.735247
  C      -6.114129     -4.146424      6.918378
  F      -7.310193     -4.413585      6.307238
  S      -6.086011     -4.105235      8.558324
  H      -0.201224     -3.722765      1.282634
  H       1.581304     -2.300375      2.134411
  H       1.060503     -0.407314      3.697102
  H      -1.296348      0.007897      4.346705
  H      -7.477799     -7.642303      3.874979
  H      -9.744401     -7.370962      4.735873
  H     -10.865778     -5.127502      4.660413
  H      -9.716764     -3.234092      3.627703
  H      -0.467158     -4.135473      5.168360
  H       0.025526     -2.886122      7.204736
  H      -1.845077     -2.008996      8.634320
  H      -4.182380     -2.473567      7.981783
  N      -4.976783     -4.734805      0.717153
  H      -5.359907     -3.894177      0.274448
  H      -5.667137     -5.453754      0.522559
  H      -4.028984     -4.927350      0.434920
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.752777691189
  N      -2.844349     -3.486683      1.777119
  C      -2.576210     -4.068263      0.465619
  C      -2.418601     -5.675598      0.729658
  N      -3.226914     -6.217581      1.859057
  C      -4.281419     -7.214594      1.561135
  C      -5.432903     -7.123465      2.577341
  N      -5.964847     -5.773574      2.756968
  Mo     -4.505143     -4.221827      2.966940
  N      -2.874936     -4.762377      4.205443
  C      -1.773097     -5.580596      3.721298
  C      -2.344764     -6.728775      2.924086
  H      -1.227466     -6.001683      4.580252
  H      -1.039945     -5.006409      3.128757
  H      -2.946180     -7.352672      3.598726
  H      -1.547610     -7.356337      2.488399
  H      -6.227360     -7.804694      2.230601
  H      -5.075667     -7.527332      3.545257
  H      -4.630476     -7.087816      0.530074
  H      -3.862768     -8.234760      1.618845
  H      -1.647947     -3.680976      0.033193
  H      -3.370106     -3.748884     -0.223060
  H      -1.370170     -5.677347      1.051156
  H      -2.485479     -6.292163     -0.179291
  C      -1.819009     -2.712639      2.308554
  C      -0.460998     -2.923633      1.957020
  C       0.562660     -2.123904      2.447512
  C       0.276876     -1.061054      3.311873
  C      -1.041775     -0.817375      3.664775
  C      -2.096895     -1.618613      3.187515
  C      -3.464924     -1.380837      3.600777
  O      -4.264294     -2.393521      3.769755
  C      -4.028859     -0.090903      3.901475
  F      -5.294048     -0.205442      4.410113
  S      -3.416020      1.416243      3.655849
  C      -7.247595     -5.606407      3.174628
  C      -7.965060     -6.693717      3.750512
  C      -9.240939     -6.546895      4.256005
  C      -9.880285     -5.295566      4.222032
  C      -9.235895     -4.224259      3.639827
  C      -7.939166     -4.327204      3.068759
  C      -7.342763     -3.181109      2.415697
  O      -6.072725     -3.074559      2.207509
  C      -8.096457     -2.071055      1.814783
  F      -9.452501     -2.243315      1.792368
  S      -7.459780     -0.736216      1.120306
  C      -2.630703     -4.081872      5.391941
  C      -1.303767     -3.803972      5.800483
  C      -1.025727     -3.073861      6.948185
  C      -2.067941     -2.578545      7.739006
  C      -3.379838     -2.847179      7.374813
  C      -3.693551     -3.614446      6.236087
  C      -5.060816     -3.997421      5.931042
  O      -5.395612     -4.350509      4.726935
  C      -6.119102     -4.152663      6.911106
  F      -7.313487     -4.421117      6.298650
  S      -6.088812     -4.122236      8.550883
  H      -0.192149     -3.749914      1.299094
  H       1.593268     -2.339212      2.159225
  H       1.076276     -0.436479      3.711302
  H      -1.283134      0.000536      4.339940
  H      -7.465717     -7.654350      3.862569
  H      -9.732400     -7.401683      4.724683
  H     -10.865695     -5.163557      4.668785
  H      -9.726277     -3.255651      3.649430
  H      -0.472895     -4.118981      5.172312
  H       0.013636     -2.866235      7.208901
  H      -1.860199     -1.988788      8.632491
  H      -4.196531     -2.462018      7.979910
  N      -5.010435     -4.715760      0.689923
  H      -5.374243     -3.865450      0.250186
  H      -5.707158     -5.427968      0.493987
  H      -4.060952     -4.916299      0.420358
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.758671649841
  N      -2.839967     -3.488794      1.772633
  C      -2.559733     -4.089472      0.467592
  C      -2.418188     -5.672743      0.723011
  N      -3.228092     -6.210398      1.855076
  C      -4.283044     -7.205440      1.557121
  C      -5.428434     -7.117820      2.575816
  N      -5.960962     -5.769259      2.754834
  Mo     -4.507261     -4.211173      2.954375
  N      -2.880302     -4.754283      4.210281
  C      -1.779634     -5.572913      3.724498
  C      -2.351509     -6.719444      2.925409
  H      -1.231713     -5.995882      4.581243
  H      -1.046211     -5.000358      3.131078
  H      -2.957891     -7.341668      3.597034
  H      -1.552789     -7.349605      2.495939
  H      -6.222385     -7.800470      2.230716
  H      -5.069490     -7.522246      3.542905
  H      -4.633983     -7.077799      0.526524
  H      -3.865018     -8.226366      1.613729
  H      -1.615834     -3.725287      0.049039
  H      -3.334014     -3.752021     -0.235038
  H      -1.369105     -5.706642      1.043497
  H      -2.495468     -6.288865     -0.185787
  C      -1.811725     -2.718672      2.306000
  C      -0.452492     -2.939132      1.965134
  C       0.573123     -2.144265      2.459828
  C       0.289058     -1.077455      3.319570
  C      -1.030491     -0.824380      3.662552
  C      -2.087281     -1.619444      3.178988
  C      -3.455471     -1.372713      3.587016
  O      -4.261240     -2.378713      3.759508
  C      -4.012250     -0.076673      3.877853
  F      -5.277637     -0.179693      4.387231
  S      -3.389930      1.424494      3.619957
  C      -7.244290     -5.611492      3.176947
  C      -7.955331     -6.706375      3.746830
  C      -9.232621     -6.570600      4.252468
  C      -9.880041     -5.323459      4.225775
  C      -9.241706     -4.244847      3.650306
  C      -7.944289     -4.337099      3.079339
  C      -7.352344     -3.182576      2.439118
  O      -6.081089     -3.070168      2.236280
  C      -8.105832     -2.066477      1.853550
  F      -9.461081     -2.247555      1.817107
  S      -7.473046     -0.714572      1.188440
  C      -2.636095     -4.074454      5.395043
  C      -1.309476     -3.794655      5.805064
  C      -1.034908     -3.061035      6.951039
  C      -2.079236     -2.563033      7.738295
  C      -3.390165     -2.834607      7.373674
  C      -3.700062     -3.605615      6.236331
  C      -5.063921     -3.992088      5.925612
  O      -5.394741     -4.338463      4.719636
  C      -6.122684     -4.157021      6.904852
  F      -7.315801     -4.426244      6.291822
  S      -6.089234     -4.136323      8.544284
  H      -0.182513     -3.769116      1.312325
  H       1.604108     -2.367743      2.179191
  H       1.089940     -0.457234      3.722809
  H      -1.271452     -0.002954      4.333605
  H      -7.451627     -7.665172      3.853668
  H      -9.719057     -7.431740      4.714756
  H     -10.866206     -5.200219      4.673422
  H      -9.736933     -3.278729      3.665788
  H      -0.477672     -4.108913      5.177649
  H       0.003620     -2.850775      7.213149
  H      -1.872802     -1.968533      8.628940
  H      -4.208379     -2.448489      7.976249
  N      -5.040037     -4.692761      0.662488
  H      -5.382401     -3.832781      0.225581
  H      -5.742198     -5.398932      0.465361
  H      -4.089803     -4.903577      0.405489
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.763693695019
  N      -2.834206     -3.488311      1.768259
  C      -2.542733     -4.108246      0.471238
  C      -2.418533     -5.674643      0.719611
  N      -3.232066     -6.204973      1.853345
  C      -4.287246     -7.197017      1.552260
  C      -5.426132     -7.113737      2.573340
  N      -5.956256     -5.765500      2.752703
  Mo     -4.508359     -4.200512      2.942469
  N      -2.885727     -4.749670      4.215802
  C      -1.787435     -5.570077      3.729123
  C      -2.361958     -6.714325      2.928683
  H      -1.237617     -5.995150      4.583764
  H      -1.053130     -5.000217      3.134104
  H      -2.973986     -7.333809      3.597528
  H      -1.563276     -7.348575      2.504837
  H      -6.221009     -7.795420      2.228652
  H      -5.066425     -7.520555      3.539175
  H      -4.640792     -7.064226      0.523000
  H      -3.869768     -8.218851      1.603673
  H      -1.584768     -3.766496      0.065745
  H      -3.296561     -3.755270     -0.245555
  H      -1.370059     -5.745114      1.038619
  H      -2.509800     -6.289924     -0.188778
  C      -1.804225     -2.720845      2.303275
  C      -0.443838     -2.949325      1.972389
  C       0.583031     -2.158403      2.471004
  C       0.300107     -1.088128      3.326548
  C      -1.020270     -0.827359      3.660486
  C      -2.078128     -1.617255      3.171031
  C      -3.446320     -1.363326      3.574961
  O      -4.257357     -2.363330      3.749866
  C      -3.996954     -0.061861      3.857356
  F      -5.261599     -0.155080      4.369066
  S      -3.367364      1.433876      3.586788
  C      -7.240318     -5.616568      3.179434
  C      -7.944234     -6.718296      3.745377
  C      -9.223246     -6.593862      4.250180
  C      -9.880019     -5.351800      4.227456
  C      -9.248257     -4.266499      3.657270
  C      -7.949527     -4.347949      3.088061
  C      -7.361842     -3.185822      2.460268
  O      -6.089309     -3.067519      2.264546
  C      -8.114650     -2.064168      1.888660
  F      -9.468920     -2.253962      1.836299
  S      -7.485585     -0.695917      1.253614
  C      -2.640271     -4.068910      5.397694
  C      -1.313728     -3.788291      5.809065
  C      -1.041962     -3.050514      6.952741
  C      -2.087834     -2.548230      7.736154
  C      -3.398031     -2.821788      7.371333
  C      -3.704847     -3.597121      6.236012
  C      -5.065663     -3.986328      5.920503
  O      -5.393857     -4.326752      4.713436
  C      -6.124531     -4.159344      6.899812
  F      -7.316868     -4.428887      6.287066
  S      -6.086827     -4.147322      8.538749
  H      -0.172323     -3.782751      1.324699
  H       1.614340     -2.388933      2.197372
  H       1.101915     -0.471484      3.733361
  H      -1.261143     -0.002993      4.327935
  H      -7.435425     -7.674534      3.849227
  H      -9.704039     -7.460841      4.707417
  H     -10.867454     -5.237373      4.674658
  H      -9.749320     -3.303418      3.676115
  H      -0.481266     -4.103608      5.182950
  H      -0.004067     -2.838693      7.216204
  H      -1.882245     -1.948639      8.623598
  H      -4.217381     -2.433483      7.971065
  N      -5.065685     -4.665748      0.635464
  H      -5.385040     -3.796354      0.201270
  H      -5.772636     -5.366580      0.437689
  H      -4.115915     -4.889081      0.390324
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.768004401692
  N      -2.827180     -3.486116      1.764309
  C      -2.525244     -4.124138      0.476423
  C      -2.419449     -5.680544      0.718733
  N      -3.238530     -6.200808      1.853488
  C      -4.293443     -7.189276      1.546436
  C      -5.425978     -7.111297      2.569571
  N      -5.951192     -5.762365      2.750244
  Mo     -4.508809     -4.190141      2.931418
  N      -2.891224     -4.747848      4.221480
  C      -1.796170     -5.570740      3.734199
  C      -2.375344     -6.712456      2.933399
  H      -1.244430     -5.997754      4.586771
  H      -1.061065     -5.003984      3.136815
  H      -2.993145     -7.328162      3.600183
  H      -1.578315     -7.352021      2.514183
  H      -6.222912     -7.789907      2.223907
  H      -5.066595     -7.522304      3.533767
  H      -4.649975     -7.047119      0.519344
  H      -3.876238     -8.212022      1.588644
  H      -1.554872     -3.803677      0.082945
  H      -3.258582     -3.758580     -0.254751
  H      -1.373080     -5.789654      1.035371
  H      -2.528215     -6.293531     -0.189472
  C      -1.796434     -2.720569      2.301337
  C      -0.434809     -2.956267      1.980458
  C       0.592684     -2.168518      2.482870
  C       0.310257     -1.094719      3.333943
  C      -1.010964     -0.827339      3.659046
  C      -2.069360     -1.613024      3.164166
  C      -3.437527     -1.353233      3.564575
  O      -4.252835     -2.347922      3.740838
  C      -3.982899     -0.046948      3.839929
  F      -5.245987     -0.131975      4.355401
  S      -3.347895      1.443812      3.556478
  C      -7.236136     -5.621722      3.181865
  C      -7.932035     -6.729473      3.746360
  C      -9.212941     -6.616570      4.249678
  C      -9.880365     -5.380477      4.227533
  C      -9.255836     -4.289134      3.660852
  C      -7.955296     -4.359766      3.094808
  C      -7.371658     -3.190777      2.478825
  O      -6.097843     -3.066743      2.291903
  C      -8.123518     -2.064281      1.919438
  F      -9.476511     -2.262772      1.849571
  S      -7.498020     -0.680745      1.314299
  C      -2.643236     -4.064390      5.399312
  C      -1.316515     -3.783665      5.811564
  C      -1.046738     -3.041367      6.952502
  C      -2.093499     -2.533895      7.732298
  C      -3.403255     -2.808696      7.367769
  C      -3.707904     -3.588686      6.234972
  C      -5.066163     -3.979995      5.915837
  O      -5.393206     -4.315542      4.708459
  C      -6.124755     -4.159304      6.896139
  F      -7.316856     -4.428607      6.284495
  S      -6.081845     -4.154824      8.534478
  H      -0.161502     -3.793218      1.338226
  H       1.624372     -2.405396      2.216195
  H       1.112484     -0.480904      3.744107
  H      -1.252146     -0.000151      4.322853
  H      -7.417323     -7.682415      3.849623
  H      -9.687280     -7.488787      4.703654
  H     -10.869493     -5.274868      4.673164
  H      -9.763714     -3.329614      3.680523
  H      -0.483706     -4.101480      5.187064
  H      -0.009234     -2.828836      7.217022
  H      -1.888194     -1.929256      8.616408
  H      -4.223309     -2.417427      7.964699
  N      -5.087771     -4.635376      0.609550
  H      -5.383418     -3.757170      0.177876
  H      -5.799119     -5.331482      0.412000
  H      -4.139531     -4.873061      0.375074
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.771702305639
  N      -2.819092     -3.483293      1.761201
  C      -2.507163     -4.137339      0.483073
  C      -2.420578     -5.688866      0.719670
  N      -3.246954     -6.197130      1.854992
  C      -4.300898     -7.182012      1.539399
  C      -5.427705     -7.110407      2.564137
  N      -5.946248     -5.759903      2.747220
  Mo     -4.508978     -4.180387      2.921402
  N      -2.896887     -4.748142      4.226964
  C      -1.805556     -5.573876      3.739125
  C      -2.390890     -6.712867      2.938970
  H      -1.251805     -6.002532      4.589697
  H      -1.070028     -5.010310      3.138798
  H      -3.014439     -7.323859      3.604469
  H      -1.597012     -7.358721      2.523260
  H      -6.227505     -7.784203      2.216100
  H      -5.069659     -7.527250      3.526299
  H      -4.660765     -7.026587      0.515341
  H      -3.883472     -8.205437      1.568646
  H      -1.525958     -3.836748      0.100544
  H      -3.220644     -3.762432     -0.262727
  H      -1.377742     -5.835948      1.032974
  H      -2.549952     -6.297275     -0.188934
  C      -1.788353     -2.719237      2.300931
  C      -0.425368     -2.961801      1.990443
  C       0.602233     -2.176576      2.496547
  C       0.319692     -1.098823      3.342416
  C      -1.002411     -0.825399      3.658478
  C      -2.060930     -1.607765      3.158719
  C      -3.429135     -1.343078      3.555766
  O      -4.247937     -2.333113      3.732415
  C      -3.970020     -0.032545      3.825514
  F      -5.230853     -0.110908      4.346011
  S      -3.331308      1.453676      3.529004
  C      -7.232136     -5.627063      3.184154
  C      -7.919030     -6.739943      3.749898
  C      -9.201897     -6.638606      4.251345
  C      -9.881176     -5.409339      4.226418
  C      -9.264578     -4.312621      3.661290
  C      -7.961850     -4.372506      3.099622
  C      -7.382021     -3.197262      2.494731
  O      -6.106944     -3.067844      2.318200
  C      -8.132798     -2.066803      1.945634
  F      -9.484167     -2.273890      1.857394
  S      -7.510746     -0.669196      1.369584
  C      -2.645155     -4.060188      5.399562
  C      -1.317996     -3.779783      5.811885
  C      -1.049245     -3.032817      6.949748
  C      -2.096190     -2.519806      7.726533
  C      -3.405845     -2.795314      7.363023
  C      -3.709399     -3.580088      6.233149
  C      -5.065689     -3.972941      5.911732
  O      -5.393064     -4.304979      4.704779
  C      -6.123667     -4.156490      6.893881
  F      -7.316118     -4.424816      6.284057
  S      -6.074856     -4.158357      8.531572
  H      -0.150153     -3.802529      1.354122
  H       1.634398     -2.419394      2.237141
  H       1.121929     -0.487152      3.755676
  H      -1.244285      0.004798      4.318248
  H      -7.397621     -7.688861      3.854980
  H      -9.668913     -7.515355      4.704153
  H     -10.872349     -5.312509      4.669507
  H      -9.780181     -3.357152      3.679271
  H      -0.485219     -4.101178      5.189049
  H      -0.011865     -2.820195      7.214794
  H      -1.890509     -1.910420      8.607321
  H      -4.226126     -2.400650      7.957489
  N      -5.106789     -4.602649      0.585404
  H      -5.378994     -3.716603      0.155858
  H      -5.822350     -5.294502      0.389246
  H      -4.160854     -4.855921      0.360132
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.774860835993
  N      -2.810140     -3.480876      1.759359
  C      -2.488388     -4.148523      0.491095
  C      -2.421686     -5.698095      0.721807
  N      -3.256817     -6.193311      1.857234
  C      -4.309017     -7.175035      1.530925
  C      -5.430966     -7.110793      2.556819
  N      -5.941857     -5.758096      2.743474
  Mo     -4.509135     -4.171575      2.912513
  N      -2.902838     -4.750072      4.231968
  C      -1.815422     -5.578977      3.743566
  C      -2.408034     -6.714887      2.944760
  H      -1.259808     -6.009033      4.592336
  H      -1.079734     -5.018680      3.140021
  H      -3.037498     -7.320283      3.609527
  H      -1.618650     -7.367847      2.531552
  H      -6.234184     -7.778453      2.205253
  H      -5.075001     -7.534773      3.516554
  H      -4.672663     -7.003112      0.510826
  H      -3.890720     -8.198633      1.544052
  H      -1.497741     -3.866338      0.118599
  H      -3.183043     -3.767569     -0.269501
  H      -1.383392     -5.880381      1.031024
  H      -2.574166     -6.299222     -0.187917
  C      -1.780052     -2.717923      2.302570
  C      -0.415570     -2.967049      2.003020
  C       0.611628     -2.183665      2.512676
  C       0.328301     -1.101360      3.352342
  C      -0.994740     -0.822267      3.658905
  C      -2.052961     -1.602302      3.154868
  C      -3.421309     -1.333500      3.548391
  O      -4.243010     -2.319569      3.724510
  C      -3.958434     -0.019335      3.814023
  F      -5.216367     -0.092480      4.340804
  S      -3.317580      1.462835      3.504545
  C      -7.228551     -5.632606      3.186354
  C      -7.905391     -6.749679      3.756055
  C      -9.190153     -6.659759      4.255560
  C      -9.882256     -5.438100      4.224744
  C      -9.274305     -4.336696      3.659111
  C      -7.969184     -4.385969      3.102661
  C      -7.392878     -3.204971      2.508015
  O      -6.116569     -3.070644      2.343305
  C      -8.142390     -2.071449      1.967151
  F      -9.491757     -2.286858      1.859901
  S      -7.523410     -0.661303      1.418488
  C      -2.646268     -4.055967      5.398270
  C      -1.318404     -3.776078      5.809552
  C      -1.049596     -3.024417      6.944067
  C      -2.096011     -2.505912      7.718678
  C      -3.405933     -2.781782      7.357108
  C      -3.709565     -3.571339      6.230487
  C      -5.064531     -3.965198      5.908198
  O      -5.393588     -4.295278      4.702318
  C      -6.121650     -4.150673      6.892864
  F      -7.315063     -4.417030      6.285425
  S      -6.066589     -4.157729      8.529906
  H      -0.138279     -3.811780      1.373072
  H       1.644403     -2.432077      2.261054
  H       1.130155     -0.491124      3.768400
  H      -1.237761      0.011273      4.314029
  H      -7.376497     -7.693864      3.865124
  H      -9.648997     -7.540227      4.709486
  H     -10.875705     -5.349958      4.664573
  H      -9.798412     -3.385752      3.673097
  H      -0.486129     -4.101766      5.188140
  H      -0.012072     -2.812078      7.208894
  H      -1.889227     -1.892175      8.596200
  H      -4.225921     -2.383522      7.949662
  N      -5.123166     -4.568411      0.563524
  H      -5.372975     -3.675705      0.135493
  H      -5.843068     -5.256214      0.370089
  H      -4.180077     -4.838022      0.345891
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.777552581699
  N      -2.800416     -3.479637      1.759069
  C      -2.468843     -4.158473      0.500310
  C      -2.422690     -5.707396      0.724578
  N      -3.267621     -6.189156      1.859604
  C      -4.317385     -7.168348      1.521071
  C      -5.435349     -7.112124      2.547786
  N      -5.938263     -5.756916      2.738970
  Mo     -4.509318     -4.164014      2.904732
  N      -2.909034     -4.753366      4.236203
  C      -1.825553     -5.585833      3.747308
  C      -2.426283     -6.718183      2.950192
  H      -1.268536     -6.017150      4.594621
  H      -1.089693     -5.029001      3.140516
  H      -3.062059     -7.317091      3.614535
  H      -1.642555     -7.378937      2.538719
  H      -6.242329     -7.772810      2.192030
  H      -5.081819     -7.543976      3.504768
  H      -4.685324     -6.977785      0.505812
  H      -3.897528     -8.191403      1.515947
  H      -1.469938     -3.893255      0.137162
  H      -3.145871     -3.774568     -0.275066
  H      -1.389399     -5.921464      1.029102
  H      -2.600079     -6.298476     -0.186959
  C      -1.771631     -2.717241      2.306475
  C      -0.405519     -2.972415      2.018539
  C       0.620698     -2.190081      2.531598
  C       0.335758     -1.102617      3.363957
  C      -0.988319     -0.818293      3.660383
  C      -2.045717     -1.597124      3.152613
  C      -3.414349     -1.325001      3.542203
  O      -4.238398     -2.307889      3.716894
  C      -3.948628     -0.007955      3.805180
  F      -5.203203     -0.077429      4.339108
  S      -3.307456      1.470830      3.482859
  C      -7.225405     -5.638253      3.188608
  C      -7.891308     -6.758491      3.764764
  C      -9.177836     -6.679541      4.262387
  C      -9.883354     -5.466122      4.222810
  C      -9.284578     -4.360805      3.654649
  C      -7.976952     -4.399773      3.104110
  C      -7.403844     -3.213545      2.518736
  O      -6.126350     -3.074791      2.366997
  C      -8.152084     -2.077913      1.984205
  F      -9.499246     -2.301027      1.859018
  S      -7.536061     -0.656621      1.460848
  C      -2.646714     -4.051767      5.395380
  C      -1.317899     -3.772365      5.804322
  C      -1.047933     -3.016027      6.935257
  C      -2.093156     -2.492351      7.708633
  C      -3.403701     -2.768443      7.350028
  C      -3.708556     -3.562703      6.226935
  C      -5.062817     -3.957047      5.905140
  O      -5.394666     -4.286779      4.700880
  C      -6.118930     -4.141969      6.892790
  F      -7.313922     -4.405141      6.288172
  S      -6.057559     -4.153139      8.529211
  H      -0.125816     -3.821323      1.395475
  H       1.654254     -2.443682      2.288423
  H       1.136779     -0.493050      3.782555
  H      -1.233084      0.018899      4.310201
  H      -7.354271     -7.697290      3.879640
  H      -9.627902     -7.562775      4.719706
  H     -10.879255     -5.386435      4.658739
  H      -9.817774     -3.414790      3.662434
  H      -0.486667     -4.102665      5.183825
  H      -0.010015     -2.804070      7.198973
  H      -1.884550     -1.874628      8.582933
  H      -4.222871     -2.366557      7.941351
  N      -5.137014     -4.533148      0.544201
  H      -5.365960     -3.635013      0.116936
  H      -5.861804     -5.216695      0.354799
  H      -4.197296     -4.819609      0.332553
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.779837565427
  N      -2.790179     -3.479840      1.760464
  C      -2.448737     -4.167482      0.510498
  C      -2.423694     -5.716207      0.727387
  N      -3.278959     -6.184621      1.861549
  C      -4.325847     -7.161845      1.509981
  C      -5.440584     -7.113972      2.537299
  N      -5.935678     -5.756206      2.733703
  Mo     -4.509565     -4.157853      2.898015
  N      -2.915396     -4.757721      4.239427
  C      -1.835760     -5.594075      3.750175
  C      -2.445165     -6.722383      2.954775
  H      -1.277994     -6.026587      4.596463
  H      -1.099531     -5.040905      3.140302
  H      -3.087718     -7.313957      3.618858
  H      -1.668021     -7.391422      2.544482
  H      -6.251487     -7.767319      2.177181
  H      -5.089483     -7.553914      3.491300
  H      -4.698517     -6.951699      0.500270
  H      -3.903829     -8.183591      1.485622
  H      -1.442597     -3.917653      0.156255
  H      -3.109499     -3.783291     -0.279382
  H      -1.395482     -5.959138      1.026450
  H      -2.627054     -6.294585     -0.186554
  C      -1.763386     -2.717444      2.312605
  C      -0.395606     -2.978209      2.037019
  C       0.629113     -2.196227      2.553362
  C       0.341771     -1.103048      3.377363
  C      -0.983439     -0.813872      3.662989
  C      -2.039507     -1.592541      3.151914
  C      -3.408584     -1.317890      3.537048
  O      -4.234493     -2.298454      3.709363
  C      -3.940979      0.001202      3.798874
  F      -5.191679     -0.066095      4.340989
  S      -3.301117      1.477391      3.464509
  C      -7.222706     -5.643781      3.191106
  C      -7.876852     -6.766193      3.775924
  C      -9.164852     -6.697630      4.272102
  C      -9.883980     -5.492921      4.221598
  C      -9.294895     -4.384455      3.648963
  C      -7.984891     -4.413448      3.104337
  C      -7.414619     -3.222523      2.527029
  O      -6.135993     -3.079761      2.389099
  C      -8.161396     -2.085753      1.996495
  F      -9.505991     -2.316216      1.852974
  S      -7.547601     -0.655658      1.493994
  C      -2.646639     -4.047686      5.390961
  C      -1.316673     -3.768469      5.796196
  C      -1.044554     -3.007472      6.923364
  C      -2.088038     -2.479183      7.696462
  C      -3.399502     -2.755635      7.341886
  C      -3.706569     -3.554512      6.222557
  C      -5.060651     -3.948983      5.902503
  O      -5.396068     -4.279927      4.700311
  C      -6.115684     -4.131023      6.893384
  F      -7.312811     -4.389714      6.291871
  S      -6.048167     -4.145547      8.529230
  H      -0.113209     -3.831546      1.421422
  H       1.663601     -2.454704      2.319387
  H       1.141550     -0.493490      3.798327
  H      -1.230514      0.027180      4.306949
  H      -7.331052     -7.698998      3.897828
  H      -9.605667     -7.582632      4.734976
  H     -10.882302     -5.421382      4.653447
  H      -9.837545     -3.443768      3.649003
  H      -0.487029     -4.103282      5.175882
  H      -0.006049     -2.795693      7.185000
  H      -1.876990     -1.857750      8.567547
  H      -4.217367     -2.350283      7.932733
  N      -5.148389     -4.496934      0.527739
  H      -5.358314     -3.594588      0.100558
  H      -5.878974     -5.175599      0.343547
  H      -4.212704     -4.800607      0.320198
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.781772607059
  N      -2.779499     -3.481681      1.763473
  C      -2.428119     -4.175855      0.521424
  C      -2.424494     -5.724501      0.729851
  N      -3.290101     -6.180069      1.862810
  C      -4.334020     -7.155674      1.498066
  C      -5.446210     -7.116189      2.525762
  N      -5.934009     -5.756038      2.727743
  Mo     -4.509653     -4.153322      2.892284
  N      -2.921613     -4.762836      4.241597
  C      -1.845656     -5.603354      3.752316
  C      -2.463910     -6.727260      2.958438
  H      -1.287964     -6.037015      4.598113
  H      -1.108702     -5.054029      3.139744
  H      -3.113664     -7.310740      3.622354
  H      -1.693965     -7.404854      2.549046
  H      -6.260966     -7.762301      2.161446
  H      -5.097323     -7.564039      3.476678
  H      -4.711554     -6.926201      0.494267
  H      -3.909467     -8.175470      1.454660
  H      -1.415660     -3.939558      0.175887
  H      -3.074113     -3.793573     -0.282424
  H      -1.401299     -5.994240      1.022431
  H      -2.654051     -6.287849     -0.186924
  C      -1.755406     -2.718696      2.320597
  C      -0.386000     -2.984645      2.057925
  C       0.636782     -2.202378      2.577391
  C       0.346341     -1.103067      3.392176
  C      -0.980071     -0.809421      3.666515
  C      -2.034379     -1.588822      3.152505
  C      -3.404102     -1.312450      3.532593
  O      -4.231432     -2.291574      3.701549
  C      -3.935678      0.007798      3.794549
  F      -5.182546     -0.058790      4.344611
  S      -3.298955      1.482236      3.448583
  C      -7.220334     -5.649170      3.193806
  C      -7.862517     -6.772654      3.788944
  C      -9.151894     -6.713537      4.283625
  C      -9.884441     -5.517811      4.219920
  C      -9.304990     -4.407122      3.641252
  C      -7.992504     -4.426790      3.103196
  C      -7.424731     -3.231902      2.532821
  O      -6.145069     -3.085159      2.409324
  C      -8.170633     -2.095093      2.004773
  F      -9.513380     -2.331242      1.849541
  S      -7.560211     -0.656371      1.522009
  C      -2.646033     -4.043762      5.385257
  C      -1.314797     -3.764215      5.785556
  C      -1.039785     -2.998399      6.908705
  C      -2.081150     -2.466048      7.682263
  C      -3.393731     -2.743281      7.332705
  C      -3.703701     -3.546861      6.217430
  C      -5.057972     -3.941416      5.900195
  O      -5.397294     -4.275220      4.700453
  C      -6.111887     -4.118463      6.894397
  F      -7.311621     -4.371454      6.296204
  S      -6.038495     -4.135534      8.529725
  H      -0.100768     -3.842726      1.450379
  H       1.672312     -2.465436      2.353288
  H       1.144531     -0.492957      3.815348
  H      -1.229913      0.035572      4.304243
  H      -7.307654     -7.699004      3.918870
  H      -9.583574     -7.599201      4.753779
  H     -10.885345     -5.453918      4.647035
  H      -9.857247     -3.471982      3.631658
  H      -0.487204     -4.103241      5.164704
  H      -0.000569     -2.786347      7.167350
  H      -1.867237     -1.840936      8.550013
  H      -4.209919     -2.334719      7.923740
  N      -5.156960     -4.460170      0.514525
  H      -5.349934     -3.554735      0.086840
  H      -5.894482     -5.132983      0.336623
  H      -4.226178     -4.781276      0.308912
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.783417281287
  N      -2.769000     -3.484707      1.768170
  C      -2.407831     -4.183102      0.532909
  C      -2.425758     -5.731756      0.731422
  N      -3.301208     -6.175479      1.862948
  C      -4.342646     -7.149296      1.485341
  C      -5.452801     -7.118050      2.513258
  N      -5.933813     -5.755788      2.721111
  Mo     -4.509840     -4.150253      2.887742
  N      -2.927794     -4.768573      4.242783
  C      -1.855444     -5.613441      3.753623
  C      -2.482526     -6.732481      2.960686
  H      -1.298694     -6.048544      4.599328
  H      -1.117280     -5.067996      3.139011
  H      -3.139709     -7.307437      3.624412
  H      -1.720145     -7.418594      2.551876
  H      -6.271294     -7.757234      2.145136
  H      -5.105768     -7.573560      3.460993
  H      -4.724845     -6.901463      0.487518
  H      -3.915632     -8.166812      1.423805
  H      -1.389922     -3.958197      0.195974
  H      -3.040722     -3.804125     -0.283982
  H      -1.407605     -6.027257      1.016210
  H      -2.681034     -6.277964     -0.188549
  C      -1.748125     -2.720613      2.330235
  C      -0.377160     -2.990951      2.080265
  C       0.643303     -2.207730      2.602559
  C       0.349211     -1.102342      3.407911
  C      -0.978413     -0.805005      3.671201
  C      -2.030580     -1.585967      3.154710
  C      -3.401077     -1.308787      3.529430
  O      -4.229439     -2.287337      3.693864
  C      -3.932678      0.011723      3.793043
  F      -5.175176     -0.055381      4.352151
  S      -3.299577      1.485283      3.438304
  C      -7.218640     -5.653845      3.197045
  C      -7.848182     -6.777863      3.803527
  C      -9.138125     -6.727648      4.298369
  C      -9.883440     -5.540844      4.222057
  C      -9.314287     -4.428377      3.636029
  C      -8.000172     -4.438962      3.102279
  C      -7.434396     -3.240614      2.537290
  O      -6.153771     -3.090167      2.428242
  C      -8.178287     -2.104679      2.007736
  F      -9.517046     -2.348852      1.829229
  S      -7.567187     -0.664195      1.529891
  C      -2.645209     -4.040597      5.378844
  C      -1.312620     -3.760449      5.773340
  C      -1.034139     -2.989656      6.892237
  C      -2.073088     -2.453515      7.666700
  C      -3.386931     -2.731916      7.322979
  C      -3.700314     -3.540329      6.212050
  C      -5.055055     -3.935016      5.898488
  O      -5.398263     -4.273129      4.701485
  C      -6.107892     -4.105267      6.895912
  F      -7.310528     -4.351552      6.301070
  S      -6.028966     -4.124537      8.530782
  H      -0.089024     -3.853796      1.480935
  H       1.679934     -2.474732      2.388405
  H       1.145527     -0.491119      3.833005
  H      -1.231360      0.043726      4.302754
  H      -7.283871     -7.697473      3.940724
  H      -9.560343     -7.613265      4.777120
  H     -10.886196     -5.484204      4.645912
  H      -9.875880     -3.499058      3.617894
  H      -0.487445     -4.103461      5.151401
  H       0.005874     -2.776983      7.147177
  H      -1.855989     -1.824603      8.530898
  H      -4.201132     -2.320333      7.914733
  N      -5.163037     -4.422237      0.505271
  H      -5.341171     -3.514435      0.076834
  H      -5.908862     -5.087837      0.334544
  H      -4.238238     -4.760984      0.298856
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.784808301892
  N      -2.757534     -3.490048      1.773579
  C      -2.386471     -4.191257      0.544412
  C      -2.425502     -5.739869      0.732698
  N      -3.310012     -6.172603      1.862702
  C      -4.349545     -7.144511      1.473361
  C      -5.458329     -7.120819      2.501027
  N      -5.933704     -5.756815      2.714063
  Mo     -4.508881     -4.149574      2.883704
  N      -2.932842     -4.774555      4.243217
  C      -1.863684     -5.623878      3.754993
  C      -2.498704     -6.738378      2.962819
  H      -1.308780     -6.060168      4.601314
  H      -1.123783     -5.082362      3.138995
  H      -3.163222     -7.304590      3.626475
  H      -1.743577     -7.432656      2.554930
  H      -6.279938     -7.754104      2.129642
  H      -5.112830     -7.583052      3.445869
  H      -4.735631     -6.880505      0.480995
  H      -3.920333     -8.159712      1.395941
  H      -1.363936     -3.975404      0.216020
  H      -3.007833     -3.816943     -0.284563
  H      -1.412455     -6.059802      1.008979
  H      -2.704758     -6.268150     -0.190384
  C      -1.740496     -2.723841      2.340060
  C      -0.367914     -2.997442      2.102487
  C       0.649653     -2.212197      2.627060
  C       0.351138     -1.100797      3.422652
  C      -0.977780     -0.800795      3.675115
  C      -2.027304     -1.584354      3.156665
  C      -3.398902     -1.307307      3.525234
  O      -4.227746     -2.286162      3.684477
  C      -3.932176      0.012618      3.790221
  F      -5.172177     -0.056490      4.354099
  S      -3.305230      1.486101      3.425510
  C      -7.216952     -5.658887      3.199400
  C      -7.836161     -6.782097      3.816872
  C      -9.127596     -6.738715      4.309379
  C      -9.884462     -5.560445      4.217162
  C      -9.323223     -4.447557      3.623899
  C      -8.006181     -4.450903      3.098620
  C      -7.442142     -3.250452      2.538498
  O      -6.160833     -3.095393      2.444086
  C      -8.187474     -2.116566      2.009972
  F      -9.529545     -2.358375      1.851236
  S      -7.585804     -0.662606      1.560126
  C      -2.643811     -4.037752      5.372065
  C      -1.309985     -3.756945      5.760835
  C      -1.028114     -2.980417      6.874975
  C      -2.064759     -2.439932      7.649678
  C      -3.379811     -2.719845      7.311862
  C      -3.696453     -3.533825      6.205854
  C      -5.051713     -3.929088      5.896396
  O      -5.398078     -4.273606      4.702438
  C      -6.103703     -4.090694      6.896727
  F      -7.309310     -4.329875      6.305158
  S      -6.020004     -4.109960      8.531247
  H      -0.076552     -3.865127      1.511773
  H       1.687508     -2.482244      2.422857
  H       1.145173     -0.487641      3.849246
  H      -1.234304      0.051543      4.300350
  H      -7.263657     -7.695378      3.962279
  H      -9.542564     -7.623120      4.796612
  H     -10.890211     -5.509963      4.634737
  H      -9.893639     -3.523528      3.593338
  H      -0.487163     -4.104447      5.138242
  H       0.012654     -2.766957      7.126162
  H      -1.844635     -1.806604      8.509871
  H      -4.192062     -2.305025      7.904115
  N      -5.164680     -4.386303      0.499812
  H      -5.330227     -3.476888      0.070038
  H      -5.920041     -5.043380      0.337224
  H      -4.247040     -4.742601      0.289937
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.786094429935
  N      -2.747849     -3.494855      1.780560
  C      -2.367704     -4.196649      0.555979
  C      -2.427285     -5.745258      0.732383
  N      -3.319583     -6.168944      1.860941
  C      -4.358562     -7.137820      1.460569
  C      -5.466080     -7.121517      2.488139
  N      -5.936246     -5.756139      2.707089
  Mo     -4.508720     -4.149456      2.881621
  N      -2.938111     -4.780769      4.243093
  C      -1.872258     -5.634310      3.755010
  C      -2.514999     -6.743659      2.962638
  H      -1.319566     -6.072667      4.601712
  H      -1.130382     -5.096234      3.138377
  H      -3.186354     -7.301713      3.626080
  H      -1.767038     -7.445370      2.554873
  H      -6.290689     -7.749249      2.113892
  H      -5.121541     -7.590516      3.429816
  H      -4.748058     -6.858584      0.473504
  H      -3.928043     -8.150967      1.368242
  H      -1.341529     -3.987302      0.235418
  H      -2.979728     -3.826923     -0.283410
  H      -1.419399     -6.088981      0.998765
  H      -2.729120     -6.254398     -0.193949
  C      -1.734497     -2.726390      2.350843
  C      -0.360430     -3.001936      2.123779
  C       0.654196     -2.214330      2.650179
  C       0.351314     -1.097976      3.437377
  C      -0.978753     -0.796581      3.680831
  C      -2.025584     -1.583066      3.160891
  C      -3.398190     -1.307216      3.523890
  O      -4.227055     -2.287217      3.676713
  C      -3.933688      0.011221      3.792358
  F      -5.169864     -0.061027      4.363851
  S      -3.311699      1.485715      3.423915
  C      -7.216900     -5.661939      3.203431
  C      -7.824175     -6.785138      3.831543
  C      -9.114912     -6.748859      4.326727
  C      -9.881963     -5.578191      4.225136
  C      -9.330703     -4.464215      3.624092
  C      -8.013447     -4.459893      3.099321
  C      -7.450492     -3.257120      2.542294
  O      -6.168508     -3.098444      2.460819
  C      -8.193080     -2.126084      2.006118
  F      -9.527063     -2.381739      1.804844
  S      -7.584617     -0.682503      1.531249
  C      -2.642467     -4.036777      5.365921
  C      -1.307282     -3.756115      5.748978
  C      -1.021534     -2.974429      6.858622
  C      -2.055566     -2.429439      7.633745
  C      -3.371964     -2.710516      7.302081
  C      -3.692307     -3.529608      6.200872
  C      -5.048362     -3.925275      5.895979
  O      -5.397705     -4.276702      4.705139
  C      -6.099470     -4.077391      6.898997
  F      -7.308035     -4.309304      6.310596
  S      -6.011129     -4.097245      8.533221
  H      -0.066040     -3.873738      1.540671
  H       1.693200     -2.486314      2.454566
  H       1.143094     -0.482654      3.865064
  H      -1.238759      0.058541      4.300829
  H      -7.243101     -7.692383      3.981119
  H      -9.521329     -7.632388      4.822674
  H     -10.888261     -5.533618      4.642149
  H      -9.908858     -3.545525      3.588206
  H      -0.486998     -4.108296      5.125668
  H       0.020092     -2.760682      7.105975
  H      -1.832107     -1.791960      8.489999
  H      -4.181985     -2.292591      7.895269
  N      -5.165177     -4.348160      0.500250
  H      -5.320246     -3.437204      0.069829
  H      -5.931439     -4.995057      0.346572
  H      -4.256081     -4.721984      0.282911
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.787311634375
  N      -2.737357     -3.501971      1.787297
  C      -2.348240     -4.203871      0.566810
  C      -2.427523     -5.752360      0.731602
  N      -3.326448     -6.167817      1.858711
  C      -4.365835     -7.133041      1.448950
  C      -5.472756     -7.122906      2.475715
  N      -5.938975     -5.756547      2.699153
  Mo     -4.507538     -4.151688      2.879387
  N      -2.942136     -4.786743      4.242168
  C      -1.879222     -5.644504      3.754979
  C      -2.528309     -6.749505      2.962393
  H      -1.329402     -6.084779      4.602553
  H      -1.134875     -5.109813      3.138334
  H      -3.205866     -7.299980      3.625685
  H      -1.786504     -7.457868      2.555389
  H      -6.299475     -7.746426      2.098992
  H      -5.129219     -7.597334      3.414878
  H      -4.757254     -6.841121      0.466132
  H      -3.934942     -8.144714      1.344653
  H      -1.319100     -3.998534      0.254142
  H      -2.952203     -3.838880     -0.281788
  H      -1.425000     -6.118650      0.987960
  H      -2.749165     -6.243281     -0.197552
  C      -1.728139     -2.730167      2.360664
  C      -0.352383     -3.006236      2.143651
  C       0.658626     -2.215298      2.671665
  C       0.350605     -1.094568      3.450872
  C      -0.980765     -0.793134      3.685810
  C      -2.024260     -1.583338      3.164420
  C      -3.398192     -1.309338      3.520808
  O      -4.226661     -2.291075      3.666365
  C      -3.937023      0.007086      3.792145
  F      -5.170695     -0.069002      4.368328
  S      -3.319652      1.483175      3.422651
  C      -7.217021     -5.665599      3.205539
  C      -7.814689     -6.788302      3.842727
  C      -9.105222     -6.757419      4.339126
  C      -9.880866     -5.593380      4.227744
  C      -9.337506     -4.479061      3.619855
  C      -8.019365     -4.468673      3.097610
  C      -7.457233     -3.264590      2.542896
  O      -6.174910     -3.101065      2.474273
  C      -8.199382     -2.136945      2.000837
  F      -9.534483     -2.391926      1.804442
  S      -7.593322     -0.690656      1.529606
  C      -2.641045     -4.036216      5.359745
  C      -1.304753     -3.755954      5.738187
  C      -1.015854     -2.967650      6.842434
  C      -2.047735     -2.416390      7.615977
  C      -3.365268     -2.698973      7.289906
  C      -3.688600     -3.524726      6.194560
  C      -5.045369     -3.921657      5.894268
  O      -5.396301     -4.282601      4.706974
  C      -6.096072     -4.062828      6.899380
  F      -7.307195     -4.288279      6.313698
  S      -6.004232     -4.080458      8.533445
  H      -0.054371     -3.881817      1.568098
  H       1.698941     -2.488084      2.484280
  H       1.139686     -0.476425      3.879501
  H      -1.244881      0.064326      4.300877
  H      -7.226697     -7.690527      3.996031
  H      -9.505103     -7.639636      4.842645
  H     -10.888197     -5.553687      4.642835
  H      -9.922372     -3.564972      3.577410
  H      -0.486433     -4.114164      5.115759
  H       0.026487     -2.753714      7.086580
  H      -1.821518     -1.773302      8.467276
  H      -4.173415     -2.277062      7.882878
  N      -5.160787     -4.312762      0.504836
  H      -5.306879     -3.400523      0.073804
  H      -5.939247     -4.947723      0.360994
  H      -4.261675     -4.704372      0.276483
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.788578614109
  N      -2.727655     -3.509429      1.793706
  C      -2.330651     -4.209928      0.575957
  C      -2.426979     -5.758306      0.729942
  N      -3.330350     -6.168276      1.855838
  C      -4.371974     -7.128555      1.438984
  C      -5.478974     -7.123043      2.464408
  N      -5.943206     -5.756344      2.691851
  Mo     -4.505598     -4.155815      2.878489
  N      -2.944326     -4.791582      4.240769
  C      -1.883976     -5.653078      3.754337
  C      -2.537529     -6.754656      2.961307
  H      -1.337216     -6.095442      4.602806
  H      -1.137040     -5.121156      3.138342
  H      -3.219883     -7.299300      3.624439
  H      -1.800184     -7.468053      2.555297
  H      -6.306677     -7.743932      2.085371
  H      -5.136231     -7.601820      3.401539
  H      -4.763436     -6.826954      0.458923
  H      -3.942496     -8.139924      1.326194
  H      -1.300040     -4.004155      0.269625
  H      -2.929428     -3.848851     -0.278992
  H      -1.428666     -6.143152      0.975521
  H      -2.763676     -6.234005     -0.201588
  C      -1.722235     -2.734003      2.368751
  C      -0.344892     -3.009049      2.159130
  C       0.662568     -2.214570      2.688223
  C       0.349712     -1.091092      3.461768
  C      -0.982850     -0.791009      3.690588
  C      -2.023129     -1.584761      3.167836
  C      -3.398623     -1.313627      3.517565
  O      -4.225917     -2.298145      3.654838
  C      -3.942659     -0.000243      3.791591
  F      -5.178175     -0.082317      4.362984
  S      -3.333222      1.478620      3.419814
  C      -7.218511     -5.668161      3.207519
  C      -7.809361     -6.790526      3.851050
  C      -9.099657     -6.763056      4.348528
  C      -9.881321     -5.603662      4.229927
  C      -9.343564     -4.489292      3.617117
  C      -8.024562     -4.474737      3.097525
  C      -7.463112     -3.270180      2.544653
  O      -6.180766     -3.100749      2.486320
  C      -8.207210     -2.147250      1.996868
  F      -9.543570     -2.403312      1.809852
  S      -7.604691     -0.701937      1.516617
  C      -2.638905     -4.036671      5.354847
  C      -1.301714     -3.757817      5.730410
  C      -1.010383     -2.963541      6.829886
  C      -2.040571     -2.405587      7.600824
  C      -3.359031     -2.689163      7.278974
  C      -3.684612     -3.521063      6.189046
  C      -5.042078     -3.919757      5.892996
  O      -5.393328     -4.291585      4.709327
  C      -6.092679     -4.049314      6.899554
  F      -7.305947     -4.269401      6.316200
  S      -5.998318     -4.061625      8.533601
  H      -0.043476     -3.887246      1.589364
  H       1.704103     -2.486854      2.506912
  H       1.136259     -0.470176      3.891076
  H      -1.250791      0.067636      4.302282
  H      -7.216742     -7.689459      4.006065
  H      -9.495288     -7.644090      4.857431
  H     -10.889482     -5.567439      4.643391
  H      -9.933336     -3.578392      3.569420
  H      -0.484661     -4.122443      5.110086
  H       0.032553     -2.750268      7.072043
  H      -1.812214     -1.757245      8.447569
  H      -4.165713     -2.263546      7.871356
  N      -5.151291     -4.280501      0.517909
  H      -5.291317     -3.366816      0.087278
  H      -5.943493     -4.901427      0.385359
  H      -4.264374     -4.689416      0.272110
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.789958946926
  N      -2.719372     -3.517211      1.797552
  C      -2.316265     -4.215995      0.581497
  C      -2.425639     -5.763673      0.727507
  N      -3.331151     -6.170748      1.852451
  C      -4.376312     -7.125541      1.431481
  C      -5.484363     -7.122022      2.454686
  N      -5.948996     -5.755479      2.684005
  Mo     -4.503471     -4.161600      2.876976
  N      -2.945696     -4.794418      4.238501
  C      -1.887120     -5.658854      3.753244
  C      -2.542512     -6.758657      2.959875
  H      -1.343407     -6.102971      4.602783
  H      -1.137643     -5.128987      3.138440
  H      -3.228138     -7.299745      3.622632
  H      -1.807152     -7.475164      2.555772
  H      -6.311637     -7.742385      2.073599
  H      -5.142671     -7.602978      3.391053
  H      -4.765530     -6.818580      0.452031
  H      -3.949950     -8.137976      1.315068
  H      -1.285961     -4.005392      0.278752
  H      -2.912808     -3.856795     -0.276536
  H      -1.429715     -6.161464      0.962578
  H      -2.771159     -6.230135     -0.205480
  C      -1.716969     -2.738576      2.373339
  C      -0.337988     -3.011578      2.169673
  C       0.665825     -2.213323      2.699781
  C       0.348264     -1.087984      3.468956
  C      -0.985514     -0.790300      3.693074
  C      -2.022232     -1.587892      3.169198
  C      -3.399405     -1.319877      3.511409
  O      -4.224842     -2.307880      3.639919
  C      -3.948553     -0.009837      3.788070
  F      -5.181879     -0.096929      4.363748
  S      -3.338136      1.472582      3.431427
  C      -7.221486     -5.669792      3.207425
  C      -7.807349     -6.792607      3.854485
  C      -9.096298     -6.766934      4.355432
  C      -9.881076     -5.609562      4.235962
  C      -9.347750     -4.494866      3.620043
  C      -8.029432     -4.478004      3.098536
  C      -7.468728     -3.273278      2.546326
  O      -6.186729     -3.097066      2.494515
  C      -8.215733     -2.156014      1.990718
  F      -9.554004     -2.411414      1.816769
  S      -7.617272     -0.711943      1.500424
  C      -2.637908     -4.036964      5.350577
  C      -1.300285     -3.759305      5.725119
  C      -1.008069     -2.959580      6.820551
  C      -2.037556     -2.395332      7.587719
  C      -3.356491     -2.680149      7.268310
  C      -3.682838     -3.517964      6.183305
  C      -5.040682     -3.919454      5.890151
  O      -5.390412     -4.302314      4.709721
  C      -6.092139     -4.038671      6.896790
  F      -7.306046     -4.257323      6.314226
  S      -5.997403     -4.045569      8.530967
  H      -0.032938     -3.891445      1.604494
  H       1.708556     -2.484167      2.523133
  H       1.132294     -0.464130      3.898620
  H      -1.257504      0.069181      4.301880
  H      -7.212181     -7.690172      4.007952
  H      -9.488881     -7.647449      4.867584
  H     -10.888553     -5.575279      4.651311
  H      -9.939924     -3.585505      3.572369
  H      -0.483397     -4.129568      5.107949
  H       0.035145     -2.746912      7.062046
  H      -1.808304     -1.741877      8.430285
  H      -4.162512     -2.251237      7.859209
  N      -5.136411     -4.254037      0.538540
  H      -5.272788     -3.338303      0.110021
  H      -5.943424     -4.859104      0.418732
  H      -4.264164     -4.679549      0.268186
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.791451179761
  N      -2.712474     -3.523249      1.798785
  C      -2.306670     -4.220721      0.583338
  C      -2.424216     -5.766254      0.724712
  N      -3.329078     -6.172965      1.849197
  C      -4.378137     -7.122398      1.426523
  C      -5.487593     -7.118995      2.447087
  N      -5.954855     -5.753129      2.676836
  Mo     -4.500795     -4.167107      2.875314
  N      -2.945534     -4.794877      4.236709
  C      -1.888123     -5.661084      3.752215
  C      -2.543142     -6.760253      2.958120
  H      -1.346833     -6.107040      4.602414
  H      -1.136518     -5.132233      3.139027
  H      -3.230401     -7.300716      3.619891
  H      -1.807367     -7.477722      2.556214
  H      -6.313131     -7.740625      2.063946
  H      -5.147100     -7.600415      3.383701
  H      -4.763568     -6.813592      0.445998
  H      -3.955988     -8.136872      1.310183
  H      -1.278397     -4.001994      0.280271
  H      -2.903258     -3.859134     -0.273781
  H      -1.428665     -6.171377      0.949923
  H      -2.772969     -6.230607     -0.208376
  C      -1.711500     -2.743405      2.374765
  C      -0.331454     -3.015183      2.174489
  C       0.670119     -2.215527      2.706596
  C       0.350062     -1.090423      3.475209
  C      -0.984493     -0.794038      3.696544
  C      -2.019045     -1.592300      3.169777
  C      -3.398232     -1.326367      3.504252
  O      -4.221649     -2.318021      3.623835
  C      -3.953552     -0.019899      3.781380
  F      -5.196848     -0.113719      4.334612
  S      -3.352172      1.466004      3.422531
  C      -7.224767     -5.670106      3.206156
  C      -7.808112     -6.794750      3.852578
  C      -9.095300     -6.770053      4.357803
  C      -9.880848     -5.612457      4.243328
  C      -9.350121     -4.496548      3.627789
  C      -8.033164     -4.478386      3.102419
  C      -7.473970     -3.272737      2.551968
  O      -6.192766     -3.088644      2.502178
  C      -8.226328     -2.160585      1.991845
  F      -9.565658     -2.417500      1.829394
  S      -7.633254     -0.718876      1.487352
  C      -2.637277     -4.036905      5.348125
  C      -1.299765     -3.759581      5.723440
  C      -1.008578     -2.956161      6.816553
  C      -2.038562     -2.387943      7.580056
  C      -3.357383     -2.674461      7.261081
  C      -3.682685     -3.516351      6.179144
  C      -5.040293     -3.921611      5.886991
  O      -5.387230     -4.313132      4.708914
  C      -6.093047     -4.034181      6.893032
  F      -7.307122     -4.250864      6.310378
  S      -5.999458     -4.033524      8.527352
  H      -0.024059     -3.895262      1.610922
  H       1.713509     -2.485555      2.532438
  H       1.132749     -0.465909      3.906358
  H      -1.258940      0.064941      4.304899
  H      -7.212861     -7.692991      4.001589
  H      -9.486290     -7.651449      4.869681
  H     -10.886878     -5.579370      4.662277
  H      -9.942583     -3.587116      3.584302
  H      -0.481865     -4.133129      5.109583
  H       0.034499     -2.743614      7.058759
  H      -1.809894     -1.730734      8.419849
  H      -4.163772     -2.243982      7.850331
  N      -5.117936     -4.231654      0.566862
  H      -5.251681     -3.312257      0.144126
  H      -5.940055     -4.819680      0.460926
  H      -4.263447     -4.672664      0.264427
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.793021184123
  N      -2.706601     -3.528413      1.795843
  C      -2.301915     -4.227732      0.581484
  C      -2.423774     -5.768364      0.722349
  N      -3.326676     -6.173998      1.847347
  C      -4.378063     -7.120083      1.423915
  C      -5.488943     -7.115877      2.441530
  N      -5.959656     -5.750651      2.669115
  Mo     -4.498603     -4.171025      2.870821
  N      -2.945511     -4.792717      4.235848
  C      -1.888870     -5.660195      3.752804
  C      -2.542603     -6.759558      2.957941
  H      -1.349434     -6.107448      4.603642
  H      -1.135376     -5.132206      3.141171
  H      -3.230703     -7.301139      3.618068
  H      -1.805088     -7.476889      2.558647
  H      -6.311989     -7.739885      2.056514
  H      -5.150220     -7.595818      3.379582
  H      -4.759572     -6.811320      0.441662
  H      -3.959313     -8.136350      1.309343
  H      -1.276179     -4.000985      0.275243
  H      -2.898180     -3.858981     -0.272732
  H      -1.428054     -6.177992      0.940502
  H      -2.773127     -6.236608     -0.208918
  C      -1.705798     -2.749105      2.371928
  C      -0.325357     -3.020852      2.173341
  C       0.675371     -2.221449      2.707792
  C       0.354856     -1.097282      3.477571
  C      -0.980187     -0.800908      3.697300
  C      -2.013381     -1.598096      3.167429
  C      -3.394422     -1.331321      3.493572
  O      -4.216886     -2.325318      3.604696
  C      -3.951635     -0.026702      3.770705
  F      -5.194522     -0.121456      4.325445
  S      -3.341717      1.461269      3.433787
  C      -7.227325     -5.670686      3.203268
  C      -7.809000     -6.798264      3.846722
  C      -9.094133     -6.775107      4.356906
  C      -9.880038     -5.616709      4.251224
  C      -9.351516     -4.498721      3.638148
  C      -8.036474     -4.478953      3.107477
  C      -7.480458     -3.271197      2.559665
  O      -6.200476     -3.078515      2.509053
  C      -8.240152     -2.163750      1.997736
  F      -9.579296     -2.425491      1.842740
  S      -7.653976     -0.724918      1.477183
  C      -2.639046     -4.033787      5.346041
  C      -1.302395     -3.754868      5.723616
  C      -1.014672     -2.947696      6.814826
  C      -2.046715     -2.377058      7.573784
  C      -3.364667     -2.666808      7.253799
  C      -3.686706     -3.512729      6.174232
  C      -5.042876     -3.923606      5.881273
  O      -5.386004     -4.321621      4.705028
  C      -6.097310     -4.034556      6.886606
  F      -7.309618     -4.256580      6.303201
  S      -6.005081     -4.031555      8.520812
  H      -0.016743     -3.900202      1.609204
  H       1.718918     -2.491434      2.534394
  H       1.137207     -0.473315      3.910053
  H      -1.256120      0.057802      4.305548
  H      -7.214997     -7.698132      3.990003
  H      -9.483394     -7.658738      4.866267
  H     -10.884072     -5.585126      4.674982
  H      -9.943399     -3.588590      3.601470
  H      -0.482317     -4.129896      5.113521
  H       0.027702     -2.733771      7.058842
  H      -1.820371     -1.715902      8.410998
  H      -4.172655     -2.235725      7.840397
  N      -5.099121     -4.212060      0.596761
  H      -5.227839     -3.286978      0.183926
  H      -5.935704     -4.782899      0.505278
  H      -4.265803     -4.668423      0.257174
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.794624497375
  N      -2.700398     -3.531022      1.790456
  C      -2.300368     -4.235033      0.577882
  C      -2.424912     -5.768385      0.719940
  N      -3.326744     -6.170471      1.846631
  C      -4.377912     -7.116044      1.420756
  C      -5.489797     -7.113123      2.435722
  N      -5.962575     -5.748258      2.660320
  Mo     -4.496809     -4.171645      2.863718
  N      -2.945338     -4.789208      4.236507
  C      -1.889726     -5.657817      3.754951
  C      -2.543766     -6.756302      2.958468
  H      -1.351672     -6.106574      4.606055
  H      -1.134401     -5.130670      3.144770
  H      -3.232709     -7.299453      3.616358
  H      -1.805401     -7.473431      2.560321
  H      -6.310743     -7.738929      2.048828
  H      -5.153174     -7.591328      3.375312
  H      -4.757430     -6.805567      0.438067
  H      -3.959626     -8.132326      1.305349
  H      -1.276269     -4.003068      0.268265
  H      -2.893720     -3.854927     -0.273778
  H      -1.430173     -6.182908      0.935159
  H      -2.775976     -6.241497     -0.208431
  C      -1.698623     -2.754668      2.367823
  C      -0.318773     -3.029680      2.170638
  C       0.683309     -2.234071      2.709288
  C       0.364919     -1.112048      3.482596
  C      -0.970269     -0.812564      3.700544
  C      -2.003776     -1.604265      3.164968
  C      -3.387116     -1.332555      3.481428
  O      -4.210831     -2.326796      3.583679
  C      -3.943037     -0.028091      3.755790
  F      -5.192221     -0.120163      4.297826
  S      -3.326119      1.459138      3.426632
  C      -7.227902     -5.672253      3.200242
  C      -7.805978     -6.804088      3.840158
  C      -9.088227     -6.785004      4.357208
  C      -9.876177     -5.626886      4.263352
  C      -9.352121     -4.505513      3.653237
  C      -8.039964     -4.481705      3.114448
  C      -7.488920     -3.270258      2.569945
  O      -6.210350     -3.069228      2.518868
  C      -8.254927     -2.166337      2.006451
  F      -9.593069     -2.433023      1.852093
  S      -7.674318     -0.728999      1.476686
  C      -2.642357     -4.028290      5.344407
  C      -1.307191     -3.747235      5.726225
  C      -1.024975     -2.937100      6.816407
  C      -2.060469     -2.365392      7.570273
  C      -3.376866     -2.658642      7.247636
  C      -3.693926     -3.507654      6.169017
  C      -5.047249     -3.925388      5.874133
  O      -5.386950     -4.327617      4.699750
  C      -6.103066     -4.039219      6.879924
  F      -7.313951     -4.263546      6.296165
  S      -6.011606     -4.033144      8.513516
  H      -0.011109     -3.907652      1.603665
  H       1.726345     -2.506099      2.535900
  H       1.148301     -0.491332      3.917814
  H      -1.245814      0.045798      4.309620
  H      -7.212402     -7.705146      3.976628
  H      -9.473280     -7.672294      4.863434
  H     -10.877350     -5.598508      4.693937
  H      -9.944091     -3.595463      3.626314
  H      -0.484272     -4.122739      5.120184
  H       0.016200     -2.721127      7.063672
  H      -1.837758     -1.700977      8.405774
  H      -4.187398     -2.227844      7.830958
  N      -5.083338     -4.188801      0.623137
  H      -5.202397     -3.255935      0.224563
  H      -5.933233     -4.742826      0.545020
  H      -4.274436     -4.660804      0.243843
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.796160421462
  N      -2.693232     -3.531284      1.784184
  C      -2.300850     -4.241459      0.573715
  C      -2.427461     -5.766961      0.718213
  N      -3.330425     -6.162346      1.847828
  C      -4.378808     -7.110369      1.417331
  C      -5.491012     -7.112429      2.430305
  N      -5.963888     -5.747753      2.652753
  Mo     -4.494562     -4.170239      2.855646
  N      -2.944380     -4.785636      4.239304
  C      -1.890693     -5.656215      3.759209
  C      -2.547884     -6.751709      2.960218
  H      -1.354121     -6.107185      4.610225
  H      -1.133351     -5.130169      3.150469
  H      -3.238221     -7.295622      3.615780
  H      -1.811021     -7.469354      2.560624
  H      -6.310479     -7.739127      2.041652
  H      -5.155776     -7.589711      3.370637
  H      -4.759088     -6.795605      0.436121
  H      -3.956842     -8.124230      1.297254
  H      -1.276843     -4.007626      0.262626
  H      -2.888437     -3.848568     -0.276935
  H      -1.434992     -6.186301      0.935118
  H      -2.781885     -6.243487     -0.207057
  C      -1.689718     -2.759153      2.363417
  C      -0.311159     -3.039069      2.166906
  C       0.693697     -2.248662      2.709900
  C       0.378536     -1.129524      3.487697
  C      -0.956749     -0.825549      3.704098
  C      -1.991371     -1.609708      3.162104
  C      -3.377452     -1.330560      3.468374
  O      -4.204268     -2.323352      3.561787
  C      -3.929272     -0.025173      3.738324
  F      -5.183818     -0.110941      4.270763
  S      -3.300975      1.459475      3.416699
  C      -7.226932     -5.675744      3.199583
  C      -7.801701     -6.811805      3.835678
  C      -9.081956     -6.797824      4.357506
  C      -9.873541     -5.641369      4.272473
  C      -9.353929     -4.516634      3.665508
  C      -8.043253     -4.487573      3.122667
  C      -7.498187     -3.272803      2.581259
  O      -6.221184     -3.064087      2.531913
  C      -8.271221     -2.172812      2.016740
  F      -9.607801     -2.446947      1.863671
  S      -7.697254     -0.737570      1.476512
  C      -2.646022     -4.021741      5.343875
  C      -1.312428     -3.740473      5.731971
  C      -1.036162     -2.926817      6.820439
  C      -2.075493     -2.352081      7.567659
  C      -3.390081     -2.647222      7.241403
  C      -3.702252     -3.499817      6.163767
  C      -5.051793     -3.924493      5.867847
  O      -5.389622     -4.331503      4.695934
  C      -6.107653     -4.041933      6.876182
  F      -7.316501     -4.275051      6.293429
  S      -6.013967     -4.037407      8.508823
  H      -0.006039     -3.915262      1.595612
  H       1.735906     -2.523297      2.535546
  H       1.163530     -0.512952      3.925867
  H      -1.230802      0.032716      4.314106
  H      -7.208153     -7.713460      3.966806
  H      -9.462396     -7.688991      4.860411
  H     -10.872991     -5.617222      4.707153
  H      -9.947307     -3.607375      3.644976
  H      -0.486905     -4.117827      5.130566
  H       0.003693     -2.709124      7.071611
  H      -1.856407     -1.683766      8.400952
  H      -4.203178     -2.214923      7.820063
  N      -5.071690     -4.162000      0.642943
  H      -5.177196     -3.220359      0.261205
  H      -5.933603     -4.699767      0.575520
  H      -4.289498     -4.649102      0.223978
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.797618404993
  N      -2.685508     -3.530590      1.779980
  C      -2.300755     -4.245553      0.571193
  C      -2.430268     -5.764720      0.717472
  N      -3.337707     -6.151649      1.849738
  C      -4.381519     -7.103568      1.411693
  C      -5.494106     -7.114623      2.422690
  N      -5.965647     -5.750185      2.645269
  Mo     -4.492090     -4.169694      2.848064
  N      -2.943130     -4.784328      4.242394
  C      -1.892221     -5.657595      3.763090
  C      -2.555267     -6.748126      2.961312
  H      -1.357489     -6.111744      4.613613
  H      -1.132737     -5.132683      3.155794
  H      -3.247548     -7.291322      3.615121
  H      -1.822617     -7.467140      2.557239
  H      -6.312544     -7.741095      2.031656
  H      -5.159534     -7.593078      3.362468
  H      -4.764419     -6.781565      0.433736
  H      -3.952250     -8.112849      1.283078
  H      -1.274939     -4.012373      0.263248
  H      -2.880420     -3.842450     -0.281305
  H      -1.441125     -6.188442      0.939772
  H      -2.788723     -6.240645     -0.206194
  C      -1.680625     -2.762861      2.361851
  C      -0.303236     -3.047154      2.166469
  C       0.703710     -2.261356      2.714026
  C       0.390275     -1.145058      3.495682
  C      -0.945241     -0.837123      3.709790
  C      -1.980412     -1.614726      3.161613
  C      -3.369147     -1.328861      3.457790
  O      -4.199978     -2.319353      3.541575
  C      -3.916687     -0.022593      3.723674
  F      -5.177617     -0.101828      4.243760
  S      -3.277133      1.459225      3.408907
  C      -7.226211     -5.681919      3.200204
  C      -7.796677     -6.821248      3.834497
  C      -9.074908     -6.812258      4.361261
  C      -9.870554     -5.658121      4.282734
  C      -9.356075     -4.530614      3.676925
  C      -8.047036     -4.496550      3.130039
  C      -7.506669     -3.279640      2.589780
  O      -6.230907     -3.065227      2.545989
  C      -8.283484     -2.184352      2.019184
  F      -9.619104     -2.463040      1.868029
  S      -7.713088     -0.750807      1.472904
  C      -2.648794     -4.016544      5.342993
  C      -1.316278     -3.737060      5.737476
  C      -1.044460     -2.919455      6.823381
  C      -2.086808     -2.339441      7.563481
  C      -3.399894     -2.634435      7.233791
  C      -3.708875     -3.491313      6.157889
  C      -5.054914     -3.922349      5.863597
  O      -5.393476     -4.336714      4.695180
  C      -6.108700     -4.040382      6.876718
  F      -7.319287     -4.270140      6.297084
  S      -6.011403     -4.024915      8.508522
  H      -0.000548     -3.921607      1.591092
  H       1.745404     -2.537785      2.539395
  H       1.176119     -0.531955      3.937206
  H      -1.218103      0.021233      4.320268
  H      -7.201727     -7.722521      3.961275
  H      -9.450192     -7.706453      4.862680
  H     -10.868351     -5.637988      4.721330
  H      -9.951398     -3.622583      3.661310
  H      -0.489237     -4.118440      5.140630
  H      -0.005618     -2.701275      7.078247
  H      -1.870140     -1.667020      8.394159
  H      -4.214795     -2.198666      7.807348
  N      -5.063809     -4.132648      0.654096
  H      -5.154382     -3.182749      0.288858
  H      -5.937030     -4.653873      0.593372
  H      -4.308704     -4.633457      0.198260
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.799096547591
  N      -2.677724     -3.528576      1.778201
  C      -2.300614     -4.246219      0.570072
  C      -2.433417     -5.762188      0.719801
  N      -3.348062     -6.138774      1.854171
  C      -4.386409     -7.095300      1.406939
  C      -5.499530     -7.118021      2.415788
  N      -5.969053     -5.754188      2.640435
  Mo     -4.489043     -4.170130      2.842356
  N      -2.941047     -4.783304      4.246096
  C      -1.893997     -5.660608      3.767302
  C      -2.565358     -6.744946      2.963684
  H      -1.361660     -6.118593      4.617249
  H      -1.132145     -5.137395      3.161191
  H      -3.259887     -7.285493      3.617052
  H      -1.839546     -7.466443      2.552791
  H      -6.317138     -7.743709      2.022010
  H      -5.164705     -7.599380      3.353908
  H      -4.772851     -6.764626      0.433235
  H      -3.947241     -8.098451      1.267837
  H      -1.271445     -4.015709      0.269616
  H      -2.871390     -3.837253     -0.286421
  H      -1.447785     -6.187893      0.950935
  H      -2.794636     -6.236122     -0.203291
  C      -1.671553     -2.765171      2.362593
  C      -0.295023     -3.053075      2.168927
  C       0.713010     -2.270822      2.720883
  C       0.399547     -1.157068      3.505417
  C      -0.936286     -0.846062      3.716749
  C      -1.971476     -1.618516      3.162831
  C      -3.362804     -1.327581      3.449028
  O      -4.198191     -2.315200      3.522889
  C      -3.907477     -0.020718      3.710994
  F      -5.175560     -0.094884      4.215719
  S      -3.260140      1.459150      3.400863
  C      -7.227057     -5.688543      3.203449
  C      -7.794434     -6.829446      3.837400
  C      -9.071743     -6.823552      4.366765
  C      -9.870664     -5.671555      4.289842
  C      -9.359681     -4.542748      3.683444
  C      -8.051161     -4.505727      3.136165
  C      -7.512995     -3.289167      2.594550
  O      -6.237897     -3.071501      2.559560
  C      -8.291424     -2.200118      2.013952
  F      -9.626716     -2.482139      1.868682
  S      -7.722447     -0.770949      1.456078
  C      -2.649154     -4.011185      5.342082
  C      -1.316844     -3.735847      5.742243
  C      -1.046996     -2.914318      6.824862
  C      -2.090932     -2.326360      7.557815
  C      -3.403101     -2.618752      7.225361
  C      -3.711594     -3.481005      6.152522
  C      -5.055036     -3.917915      5.862846
  O      -5.397123     -4.342783      4.699292
  C      -6.105232     -4.034759      6.881906
  F      -7.313617     -4.285257      6.306335
  S      -6.000274     -4.028751      8.512925
  H       0.005587     -3.925993      1.590066
  H       1.754595     -2.547934      2.546697
  H       1.185387     -0.546330      3.950311
  H      -1.208146      0.012760      4.326889
  H      -7.197710     -7.729921      3.961818
  H      -9.443641     -7.719261      4.868023
  H     -10.867976     -5.654082      4.729662
  H      -9.956987     -3.635733      3.668153
  H      -0.489766     -4.123467      5.149406
  H      -0.008635     -2.697457      7.082795
  H      -1.874897     -1.649875      8.385534
  H      -4.218464     -2.176859      7.793451
  N      -5.059845     -4.103295      0.656642
  H      -5.136223     -3.146293      0.306245
  H      -5.944012     -4.607221      0.598144
  H      -4.331284     -4.615415      0.167679
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.800634902899
  N      -2.670949     -3.526214      1.778767
  C      -2.300310     -4.241597      0.568782
  C      -2.435831     -5.758488      0.723248
  N      -3.359349     -6.125649      1.858585
  C      -4.392060     -7.086585      1.401190
  C      -5.505827     -7.123413      2.407749
  N      -5.974538     -5.761187      2.637224
  Mo     -4.485134     -4.174644      2.838369
  N      -2.938075     -4.784106      4.247939
  C      -1.895285     -5.665823      3.768753
  C      -2.575792     -6.743269      2.964522
  H      -1.365645     -6.128288      4.617907
  H      -1.131316     -5.144107      3.163713
  H      -3.272222     -7.280008      3.618906
  H      -1.858534     -7.467653      2.544915
  H      -6.322207     -7.748488      2.010596
  H      -5.169431     -7.609630      3.342909
  H      -4.782065     -6.746745      0.432100
  H      -3.941484     -8.082697      1.250808
  H      -1.266919     -4.014232      0.279939
  H      -2.863500     -3.832585     -0.292887
  H      -1.452845     -6.182327      0.964992
  H      -2.796772     -6.230335     -0.200500
  C      -1.663739     -2.766625      2.365505
  C      -0.287243     -3.055349      2.173869
  C       0.719700     -2.274513      2.730414
  C       0.403230     -1.163722      3.517636
  C      -0.933211     -0.852557      3.726403
  C      -1.966933     -1.622598      3.166925
  C      -3.360572     -1.330774      3.443755
  O      -4.199882     -2.315922      3.506494
  C      -3.905314     -0.024378      3.704915
  F      -5.177358     -0.097201      4.200530
  S      -3.252423      1.456032      3.407812
  C      -7.229589     -5.697891      3.207831
  C      -7.794317     -6.839102      3.842736
  C      -9.071080     -6.834123      4.374072
  C      -9.871828     -5.683433      4.296075
  C      -9.363339     -4.554457      3.687269
  C      -8.055223     -4.516909      3.140688
  C      -7.516139     -3.303434      2.594798
  O      -6.240988     -3.084942      2.570991
  C      -8.293291     -2.222949      1.998454
  F      -9.629333     -2.505239      1.863893
  S      -7.722958     -0.800996      1.423104
  C      -2.646508     -4.008967      5.340066
  C      -1.313590     -3.739557      5.744894
  C      -1.043488     -2.915733      6.824966
  C      -2.087708     -2.320102      7.552854
  C      -3.399476     -2.608102      7.218117
  C      -3.709405     -3.473592      6.147212
  C      -5.051219     -3.915604      5.865188
  O      -5.399792     -4.353574      4.707991
  C      -6.095444     -4.025459      6.892242
  F      -7.312347     -4.253077      6.323960
  S      -5.985296     -3.985860      8.522518
  H       0.012898     -3.926223      1.591664
  H       1.761946     -2.549686      2.557159
  H       1.187559     -0.553530      3.966095
  H      -1.205267      0.006206      4.336366
  H      -7.195047     -7.738314      3.965463
  H      -9.441286     -7.729752      4.876732
  H     -10.868986     -5.667066      4.736382
  H      -9.962180     -3.648037      3.669888
  H      -0.487671     -4.133767      5.154734
  H      -0.005154     -2.701793      7.085448
  H      -1.870827     -1.641751      8.379038
  H      -4.214487     -2.160740      7.782550
  N      -5.060247     -4.076638      0.650022
  H      -5.126466     -3.113934      0.312048
  H      -5.955134     -4.562128      0.589111
  H      -4.356227     -4.596081      0.132039
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.802148610970
  N      -2.665710     -3.525926      1.782357
  C      -2.297736     -4.235339      0.569547
  C      -2.436772     -5.753023      0.729334
  N      -3.369257     -6.114024      1.863227
  C      -4.398390     -7.076076      1.396302
  C      -5.512677     -7.125027      2.400829
  N      -5.982870     -5.764922      2.637283
  Mo     -4.480771     -4.180797      2.836813
  N      -2.937230     -4.782455      4.247870
  C      -1.899463     -5.671127      3.770048
  C      -2.587480     -6.742107      2.966742
  H      -1.374804     -6.137991      4.619908
  H      -1.131980     -5.152740      3.166509
  H      -3.286993     -7.273265      3.622522
  H      -1.878590     -7.470830      2.541241
  H      -6.327586     -7.749583      1.999531
  H      -5.174527     -7.617573      3.332357
  H      -4.789562     -6.728024      0.430609
  H      -3.939756     -8.067041      1.236715
  H      -1.260505     -4.010917      0.293421
  H      -2.856663     -3.833150     -0.297483
  H      -1.455125     -6.173014      0.980364
  H      -2.794147     -6.224945     -0.195590
  C      -1.657681     -2.768953      2.370736
  C      -0.280239     -3.056604      2.183361
  C       0.723276     -2.274374      2.743742
  C       0.401684     -1.164738      3.530900
  C      -0.935490     -0.855301      3.736159
  C      -1.966265     -1.626678      3.172566
  C      -3.361426     -1.338008      3.440443
  O      -4.203140     -2.321709      3.490688
  C      -3.910398     -0.033042      3.703448
  F      -5.187681     -0.109905      4.184155
  S      -3.260151      1.450635      3.417349
  C      -7.234407     -5.703871      3.213893
  C      -7.796608     -6.844686      3.850805
  C      -9.072883     -6.838366      4.383871
  C      -9.873681     -5.687741      4.303649
  C      -9.367115     -4.559442      3.690920
  C      -8.059682     -4.523725      3.144378
  C      -7.516131     -3.315916      2.590989
  O      -6.240205     -3.097898      2.579123
  C      -8.288068     -2.246469      1.971911
  F      -9.626343     -2.523196      1.850674
  S      -7.711779     -0.836794      1.369435
  C      -2.642444     -4.006194      5.337125
  C      -1.307800     -3.745632      5.744252
  C      -1.033920     -2.919544      6.821067
  C      -2.075785     -2.312925      7.544262
  C      -3.388466     -2.593868      7.208777
  C      -3.703110     -3.464010      6.142233
  C      -5.045466     -3.910072      5.869307
  O      -5.400059     -4.364004      4.719812
  C      -6.085405     -4.010566      6.901788
  F      -7.301113     -4.261061      6.339360
  S      -5.967679     -3.980739      8.531970
  H       0.021785     -3.926280      1.600259
  H       1.766811     -2.546294      2.573138
  H       1.183408     -0.552997      3.981935
  H      -1.209267      0.004138      4.344361
  H      -7.194492     -7.742463      3.972085
  H      -9.443226     -7.732331      4.889391
  H     -10.870546     -5.671027      4.744745
  H      -9.966737     -3.653422      3.670758
  H      -0.484322     -4.148079      5.156217
  H       0.005251     -2.710944      7.082562
  H      -1.855474     -1.632625      8.367960
  H      -4.201182     -2.137782      7.769370
  N      -5.062398     -4.053628      0.642115
  H      -5.123848     -3.087335      0.311866
  H      -5.968838     -4.517738      0.578473
  H      -4.381438     -4.577915      0.098601
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.803510155592
  N      -2.661892     -3.527242      1.784139
  C      -2.296056     -4.230974      0.568432
  C      -2.437316     -5.744973      0.733531
  N      -3.375875     -6.103709      1.864063
  C      -4.402635     -7.064492      1.388010
  C      -5.515637     -7.124096      2.392241
  N      -5.987910     -5.766593      2.638344
  Mo     -4.475356     -4.186952      2.834369
  N      -2.937409     -4.778696      4.245634
  C      -1.905153     -5.676617      3.771350
  C      -2.598567     -6.741169      2.966985
  H      -1.387691     -6.148178      4.623126
  H      -1.132265     -5.163007      3.170780
  H      -3.302586     -7.267548      3.621828
  H      -1.896111     -7.474642      2.539332
  H      -6.329566     -7.747212      1.986056
  H      -5.176278     -7.624227      3.319352
  H      -4.793873     -6.708531      0.425210
  H      -3.940289     -8.052315      1.220078
  H      -1.256193     -4.009349      0.300597
  H      -2.853362     -3.835066     -0.301055
  H      -1.456124     -6.161496      0.992080
  H      -2.789727     -6.222101     -0.190780
  C      -1.653089     -2.772371      2.374058
  C      -0.275087     -3.059111      2.190305
  C       0.725628     -2.276255      2.754610
  C       0.400860     -1.168256      3.543047
  C      -0.936906     -0.860359      3.746257
  C      -1.965025     -1.632215      3.178346
  C      -3.361220     -1.347279      3.439635
  O      -4.203980     -2.330234      3.474717
  C      -3.914416     -0.044127      3.709331
  F      -5.193675     -0.127228      4.182738
  S      -3.265329      1.443497      3.443946
  C      -7.235738     -5.709930      3.220264
  C      -7.794943     -6.852485      3.856462
  C      -9.070550     -6.846338      4.391430
  C      -9.872141     -5.695992      4.312394
  C      -9.368443     -4.566755      3.698281
  C      -8.061767     -4.531128      3.151483
  C      -7.515695     -3.328063      2.590886
  O      -6.239390     -3.108504      2.588113
  C      -8.284463     -2.270564      1.951079
  F      -9.625062     -2.541594      1.845272
  S      -7.703225     -0.880368      1.305782
  C      -2.639611     -4.003732      5.333902
  C      -1.303871     -3.752709      5.744344
  C      -1.027273     -2.923935      6.817944
  C      -2.066692     -2.305858      7.535498
  C      -3.380358     -2.579378      7.198413
  C      -3.698510     -3.453138      6.135690
  C      -5.041364     -3.902690      5.870208
  O      -5.398706     -4.372735      4.729039
  C      -6.078873     -3.990781      6.907089
  F      -7.298333     -4.235523      6.350440
  S      -5.957992     -3.942766      8.536581
  H       0.029177     -3.927167      1.605663
  H       1.770076     -2.545784      2.585775
  H       1.180956     -0.556349      3.996665
  H      -1.212419     -0.001504      4.354637
  H      -7.190813     -7.749390      3.974358
  H      -9.440765     -7.740040      4.897495
  H     -10.868532     -5.680759      4.754619
  H      -9.969530     -3.661650      3.676890
  H      -0.481679     -4.162735      5.159818
  H       0.012584     -2.721125      7.081163
  H      -1.843269     -1.623657      8.356546
  H      -4.191226     -2.114912      7.754827
  N      -5.065123     -4.032525      0.638666
  H      -5.122272     -3.062489      0.317258
  H      -5.983519     -4.473549      0.575012
  H      -4.409302     -4.560290      0.066765
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.804771525496
  N      -2.658296     -3.528450      1.784011
  C      -2.294550     -4.226382      0.564700
  C      -2.437874     -5.738540      0.737517
  N      -3.380974     -6.094966      1.862758
  C      -4.406613     -7.053354      1.378424
  C      -5.517348     -7.121508      2.383355
  N      -5.988418     -5.766356      2.640551
  Mo     -4.468541     -4.192105      2.830575
  N      -2.939914     -4.772797      4.242315
  C      -1.912422     -5.680854      3.773991
  C      -2.609546     -6.739950      2.966951
  H      -1.403339     -6.156203      4.628698
  H      -1.133262     -5.172178      3.177392
  H      -3.318440     -7.262564      3.619298
  H      -1.911721     -7.478127      2.539949
  H      -6.332089     -7.740630      1.971878
  H      -5.178697     -7.630510      3.305568
  H      -4.797383     -6.689884      0.418323
  H      -3.944072     -8.039691      1.203109
  H      -1.252363     -4.009379      0.301990
  H      -2.852203     -3.835964     -0.305012
  H      -1.457588     -6.152869      1.004667
  H      -2.783721     -6.226795     -0.183671
  C      -1.649238     -2.775199      2.375754
  C      -0.271513     -3.061339      2.193206
  C       0.727984     -2.279055      2.760638
  C       0.402609     -1.173419      3.551969
  C      -0.935536     -0.866566      3.755496
  C      -1.962171     -1.637608      3.184033
  C      -3.359147     -1.356763      3.442924
  O      -4.202243     -2.338919      3.460190
  C      -3.916085     -0.056184      3.725515
  F      -5.197432     -0.148321      4.190693
  S      -3.269010      1.435684      3.485296
  C      -7.233069     -5.715001      3.226917
  C      -7.788514     -6.860892      3.860713
  C      -9.062654     -6.856342      4.399185
  C      -9.865444     -5.706467      4.325621
  C      -9.366125     -4.575003      3.711400
  C      -8.061346     -4.538135      3.161365
  C      -7.514250     -3.339297      2.592111
  O      -6.237817     -3.118491      2.596596
  C      -8.278571     -2.294247      1.930170
  F      -9.622873     -2.553139      1.843616
  S      -7.690254     -0.928647      1.236775
  C      -2.640111     -4.001471      5.331862
  C      -1.304061     -3.761456      5.747454
  C      -1.025618     -2.928786      6.817338
  C      -2.062341     -2.296710      7.526690
  C      -3.376936     -2.561662      7.186611
  C      -3.697759     -3.440012      6.128607
  C      -5.040997     -3.891555      5.868262
  O      -5.398150     -4.378241      4.735766
  C      -6.078471     -3.964804      6.908080
  F      -7.299056     -4.210119      6.355600
  S      -5.955771     -3.902186      8.536691
  H       0.034340     -3.927207      1.605799
  H       1.772773     -2.547228      2.591682
  H       1.182466     -0.562815      4.007626
  H      -1.211968     -0.009537      4.365992
  H      -7.183080     -7.757538      3.973332
  H      -9.431754     -7.751045      4.904288
  H     -10.860353     -5.694000      4.771192
  H      -9.968708     -3.671094      3.692006
  H      -0.482179     -4.179511      5.168337
  H       0.014805     -2.732663      7.083240
  H      -1.836020     -1.611309      8.344092
  H      -4.186163     -2.087029      7.736804
  N      -5.070269     -4.012204      0.631788
  H      -5.121436     -3.037933      0.321047
  H      -6.000108     -4.429459      0.567368
  H      -4.439771     -4.541039      0.032369
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.805914933325
  N      -2.654936     -3.531587      1.782837
  C      -2.291598     -4.225216      0.561413
  C      -2.436420     -5.732478      0.738048
  N      -3.383099     -6.088921      1.858651
  C      -4.408791     -7.043441      1.366376
  C      -5.517450     -7.119218      2.372020
  N      -5.984239     -5.765111      2.642605
  Mo     -4.462011     -4.195555      2.826272
  N      -2.944165     -4.765883      4.238352
  C      -1.920229     -5.683125      3.776839
  C      -2.618609     -6.738561      2.965850
  H      -1.419112     -6.160828      4.634722
  H      -1.135186     -5.178621      3.184321
  H      -3.332173     -7.259122      3.614502
  H      -1.922469     -7.480071      2.541852
  H      -6.334313     -7.731999      1.954770
  H      -5.180727     -7.638653      3.288716
  H      -4.799331     -6.671241      0.409609
  H      -3.948102     -8.029127      1.182829
  H      -1.248417     -4.012318      0.299707
  H      -2.851737     -3.838557     -0.307157
  H      -1.457411     -6.147674      1.010291
  H      -2.776653     -6.229418     -0.180652
  C      -1.646083     -2.779778      2.377241
  C      -0.269165     -3.068164      2.196368
  C       0.731163     -2.288552      2.766614
  C       0.407651     -1.184130      3.559918
  C      -0.930521     -0.875835      3.763573
  C      -1.957478     -1.644027      3.189336
  C      -3.355196     -1.364569      3.447387
  O      -4.198363     -2.346032      3.446183
  C      -3.914367     -0.067256      3.744948
  F      -5.197726     -0.168306      4.202900
  S      -3.267378      1.427847      3.531945
  C      -7.227276     -5.719574      3.233747
  C      -7.778879     -6.869308      3.864556
  C      -9.052150     -6.868576      4.405283
  C      -9.858246     -5.720861      4.336270
  C      -9.363772     -4.586543      3.723101
  C      -8.059950     -4.545869      3.172332
  C      -7.515015     -3.348610      2.597304
  O      -6.239111     -3.124243      2.608382
  C      -8.278366     -2.315522      1.918550
  F      -9.626149     -2.563010      1.855374
  S      -7.687494     -0.975061      1.177073
  C      -2.643161     -3.997258      5.329672
  C      -1.307340     -3.766623      5.749950
  C      -1.027497     -2.928527      6.815405
  C      -2.061513     -2.282613      7.515728
  C      -3.376969     -2.540657      7.173278
  C      -3.699778     -3.425007      6.121161
  C      -5.043083     -3.878230      5.864400
  O      -5.397586     -4.381004      4.739833
  C      -6.081994     -3.936082      6.905900
  F      -7.302930     -4.179909      6.355418
  S      -5.958742     -3.857281      8.533510
  H       0.036953     -3.933154      1.607740
  H       1.775600     -2.558428      2.597969
  H       1.188618     -0.576289      4.017262
  H      -1.206797     -0.020257      4.376002
  H      -7.172685     -7.765817      3.972996
  H      -9.418968     -7.765369      4.908375
  H     -10.852395     -5.712867      4.783625
  H      -9.969093     -3.684401      3.704678
  H      -0.485183     -4.192564      5.177116
  H       0.013425     -2.738287      7.083620
  H      -1.832686     -1.592499      8.328411
  H      -4.184743     -2.056118      7.716860
  N      -5.074818     -3.991518      0.631474
  H      -5.117269     -3.012529      0.333051
  H      -6.015353     -4.385553      0.570597
  H      -4.471734     -4.520477      0.002254
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.806978044951
  N      -2.651224     -3.534025      1.780652
  C      -2.287908     -4.223361      0.556830
  C      -2.434030     -5.731488      0.738741
  N      -3.384547     -6.085679      1.853796
  C      -4.410831     -7.035269      1.353475
  C      -5.517930     -7.117655      2.359268
  N      -5.975180     -5.763712      2.645543
  Mo     -4.455138     -4.197768      2.821658
  N      -2.950843     -4.758752      4.234520
  C      -1.930055     -5.685710      3.781411
  C      -2.628571     -6.738325      2.965376
  H      -1.437827     -6.165202      4.643100
  H      -1.138647     -5.185609      3.193783
  H      -3.347139     -7.257358      3.609520
  H      -1.932512     -7.482614      2.546011
  H      -6.339025     -7.720711      1.936087
  H      -5.184325     -7.649514      3.269588
  H      -4.800849     -6.653537      0.400416
  H      -3.952698     -8.020521      1.161673
  H      -1.243968     -4.016373      0.293478
  H      -2.852822     -3.839529     -0.309282
  H      -1.456994     -6.149002      1.016170
  H      -2.767731     -6.238101     -0.177079
  C      -1.643128     -2.782871      2.378144
  C      -0.267318     -3.073667      2.196757
  C       0.735324     -2.297572      2.768510
  C       0.414839     -1.194713      3.564498
  C      -0.923080     -0.884776      3.769915
  C      -1.951855     -1.649144      3.194218
  C      -3.350025     -1.370232      3.455084
  O      -4.193890     -2.350298      3.434943
  C      -3.909703     -0.077166      3.772262
  F      -5.195144     -0.187449      4.223212
  S      -3.261577      1.420607      3.590819
  C      -7.217882     -5.723707      3.240870
  C      -7.764975     -6.877530      3.868068
  C      -9.037220     -6.882416      4.411587
  C      -9.847488     -5.737688      4.348281
  C      -9.358611     -4.599991      3.736367
  C      -8.056250     -4.554059      3.183860
  C      -7.515493     -3.356776      2.603045
  O      -6.240467     -3.128860      2.620905
  C      -8.278079     -2.336678      1.906546
  F      -9.629224     -2.570741      1.867738
  S      -7.685162     -1.021440      1.120629
  C      -2.649385     -3.993547      5.328947
  C      -1.314095     -3.773153      5.754548
  C      -1.032331     -2.928763      6.814905
  C      -2.063190     -2.267540      7.504791
  C      -3.379502     -2.518200      7.159684
  C      -3.704696     -3.409232      6.114198
  C      -5.048275     -3.862354      5.859910
  O      -5.399542     -4.380867      4.742797
  C      -6.089373     -3.903474      6.902165
  F      -7.309951     -4.146592      6.352131
  S      -5.966529     -3.808006      8.528700
  H       0.037990     -3.937728      1.606346
  H       1.778984     -2.569818      2.598690
  H       1.197550     -0.590027      4.022980
  H      -1.198278     -0.031139      4.385346
  H      -7.157924     -7.773971      3.972149
  H      -9.400284     -7.782198      4.912092
  H     -10.840570     -5.734946      4.798063
  H      -9.966875     -3.699889      3.720064
  H      -0.491719     -4.207509      5.188524
  H       0.009168     -2.744959      7.085364
  H      -1.831718     -1.571484      8.311660
  H      -4.185604     -2.022561      7.695609
  N      -5.083097     -3.970805      0.626297
  H      -5.113829     -2.986640      0.342217
  H      -6.032976     -4.342637      0.567475
  H      -4.505517     -4.496999     -0.029199
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.807926713345
  N      -2.647790     -3.537562      1.779215
  C      -2.283643     -4.225179      0.555541
  C      -2.429531     -5.730399      0.737594
  N      -3.384746     -6.083890      1.848607
  C      -4.411469     -7.027751      1.339107
  C      -5.518856     -7.117606      2.343280
  N      -5.965051     -5.763117      2.647723
  Mo     -4.450463     -4.198614      2.818118
  N      -2.957838     -4.753280      4.231962
  C      -1.939654     -5.687709      3.785555
  C      -2.637112     -6.738286      2.964428
  H      -1.454890     -6.168835      4.650261
  H      -1.143020     -5.190878      3.202246
  H      -3.359911     -7.257000      3.604018
  H      -1.939225     -7.483428      2.549506
  H      -6.344482     -7.709481      1.913693
  H      -5.188269     -7.663249      3.246394
  H      -4.800963     -6.634838      0.390449
  H      -3.954286     -8.011535      1.137556
  H      -1.240027     -4.022460      0.287981
  H      -2.854173     -3.842780     -0.307721
  H      -1.454001     -6.151401      1.015685
  H      -2.758448     -6.238458     -0.179038
  C      -1.640107     -2.787756      2.380263
  C      -0.265328     -3.083688      2.200383
  C       0.740488     -2.312564      2.773931
  C       0.423182     -1.209743      3.570835
  C      -0.914084     -0.895892      3.775875
  C      -1.945809     -1.655019      3.198638
  C      -3.344240     -1.372833      3.460534
  O      -4.190423     -2.350727      3.423831
  C      -3.901987     -0.083652      3.793876
  F      -5.190400     -0.198666      4.237062
  S      -3.249822      1.415171      3.640295
  C      -7.208511     -5.728051      3.247750
  C      -7.750788     -6.885084      3.872246
  C      -9.022765     -6.897163      4.417129
  C      -9.838787     -5.756780      4.356354
  C      -9.355223     -4.616007      3.745453
  C      -8.053200     -4.563133      3.193923
  C      -7.518781     -3.363030      2.611190
  O      -6.245516     -3.128383      2.637919
  C      -8.283693     -2.356152      1.899584
  F      -9.636553     -2.582724      1.881826
  S      -7.692428     -1.062135      1.077139
  C      -2.656313     -3.988664      5.327938
  C      -1.321280     -3.775277      5.756547
  C      -1.037042     -2.923572      6.810761
  C      -2.065196     -2.249129      7.491190
  C      -3.382279     -2.495385      7.145575
  C      -3.710192     -3.394101      6.107579
  C      -5.054097     -3.847227      5.856492
  O      -5.402875     -4.379907      4.745742
  C      -6.096369     -3.872903      6.899263
  F      -7.317029     -4.115945      6.349698
  S      -5.973101     -3.761597      8.524690
  H       0.037665     -3.948599      1.610181
  H       1.783072     -2.589338      2.604738
  H       1.207628     -0.608552      4.031022
  H      -1.187392     -0.043042      4.393155
  H      -7.142167     -7.780770      3.973990
  H      -9.380744     -7.800166      4.915518
  H     -10.831736     -5.759661      4.806484
  H      -9.967319     -3.718362      3.729470
  H      -0.499299     -4.217748      5.196295
  H       0.005060     -2.744246      7.081942
  H      -1.831366     -1.545948      8.291222
  H      -4.186723     -1.990127      7.674955
  N      -5.090757     -3.948867      0.629808
  H      -5.107270     -2.959455      0.361397
  H      -6.049087     -4.299895      0.577237
  H      -4.539941     -4.471790     -0.053646
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.808762673535
  N      -2.644533     -3.539134      1.778753
  C      -2.279840     -4.224864      0.554993
  C      -2.424558     -5.733779      0.739300
  N      -3.385217     -6.084026      1.844781
  C      -4.412429     -7.021100      1.325256
  C      -5.520967     -7.117962      2.326830
  N      -5.953530     -5.763555      2.652310
  Mo     -4.446352     -4.199329      2.816391
  N      -2.965787     -4.749747      4.231038
  C      -1.950682     -5.691873      3.791272
  C      -2.646905     -6.740122      2.965065
  H      -1.474164     -6.175162      4.659156
  H      -1.148378     -5.198838      3.212773
  H      -3.374253     -7.258129      3.600109
  H      -1.946815     -7.485892      2.554851
  H      -6.352427     -7.696204      1.890772
  H      -5.193264     -7.679292      3.221385
  H      -4.800134     -6.616716      0.380750
  H      -3.955592     -8.003077      1.114408
  H      -1.236734     -4.027380      0.281362
  H      -2.858469     -3.844658     -0.304502
  H      -1.450200     -6.157714      1.017336
  H      -2.748526     -6.242162     -0.178899
  C      -1.637084     -2.790489      2.382793
  C      -0.263150     -3.089818      2.201908
  C       0.745716     -2.323005      2.775874
  C       0.430831     -1.220922      3.574784
  C      -0.905447     -0.904593      3.781219
  C      -1.940600     -1.659248      3.203539
  C      -3.338344     -1.374208      3.468513
  O      -4.188917     -2.348187      3.416588
  C      -3.892652     -0.088713      3.819112
  F      -5.183601     -0.206574      4.255631
  S      -3.235908      1.410735      3.694032
  C      -7.198481     -5.732396      3.255430
  C      -7.735932     -6.891860      3.877499
  C      -9.008241     -6.911316      4.422590
  C      -9.829799     -5.775346      4.362247
  C      -9.350893     -4.631988      3.751552
  C      -8.048908     -4.572437      3.202017
  C      -7.520548     -3.369434      2.617118
  O      -6.249639     -3.127324      2.655870
  C      -8.286797     -2.377473      1.887439
  F      -9.640688     -2.597572      1.887103
  S      -7.695495     -1.104991      1.031298
  C      -2.663636     -3.985883      5.328635
  C      -1.328382     -3.779852      5.759248
  C      -1.040052     -2.920655      6.806503
  C      -2.064983     -2.232426      7.477585
  C      -3.383003     -2.474003      7.132277
  C      -3.715117     -3.380688      6.102473
  C      -5.060341     -3.832085      5.855556
  O      -5.408555     -4.378188      4.750987
  C      -6.102563     -3.842196      6.898591
  F      -7.324051     -4.086394      6.350413
  S      -5.978878     -3.714671      8.522904
  H       0.036698     -3.955028      1.610600
  H       1.787304     -2.602838      2.605754
  H       1.216527     -0.622329      4.036349
  H      -1.176282     -0.053204      4.401565
  H      -7.124734     -7.786111      3.977827
  H      -9.361057     -7.817210      4.919370
  H     -10.823099     -5.783137      4.811579
  H      -9.966901     -3.736920      3.734538
  H      -0.507966     -4.231100      5.203790
  H       0.002864     -2.746045      7.077541
  H      -1.828165     -1.521569      8.269950
  H      -4.185168     -1.958585      7.655283
  N      -5.104074     -3.927119      0.628530
  H      -5.106042     -2.932863      0.376652
  H      -6.069449     -4.258816      0.579759
  H      -4.575335     -4.444230     -0.076459
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.809462569697
  N      -2.641729     -3.540189      1.779344
  C      -2.277536     -4.226798      0.557632
  C      -2.419012     -5.733685      0.741541
  N      -3.385913     -6.082547      1.842052
  C      -4.412800     -7.013286      1.311526
  C      -5.523426     -7.118415      2.309445
  N      -5.945444     -5.765326      2.656278
  Mo     -4.444327     -4.199951      2.815562
  N      -2.972270     -4.749091      4.232012
  C      -1.960552     -5.697037      3.796271
  C      -2.655967     -6.742013      2.965477
  H      -1.490891     -6.183412      4.666170
  H      -1.153393     -5.207048      3.221948
  H      -3.387599     -7.259503      3.596084
  H      -1.954101     -7.487776      2.558238
  H      -6.359501     -7.684025      1.866409
  H      -5.197897     -7.695238      3.195070
  H      -4.798148     -6.597492      0.370969
  H      -3.954514     -7.992455      1.091104
  H      -1.235629     -4.031971      0.277234
  H      -2.863347     -3.849226     -0.298068
  H      -1.444770     -6.159290      1.017069
  H      -2.740008     -6.236245     -0.180912
  C      -1.633376     -2.794697      2.386101
  C      -0.260062     -3.098258      2.205915
  C       0.750980     -2.336142      2.781788
  C       0.437614     -1.234638      3.582625
  C      -0.897515     -0.915038      3.788777
  C      -1.935566     -1.664818      3.208868
  C      -3.332313     -1.375188      3.472703
  O      -4.189200     -2.343622      3.407832
  C      -3.881976     -0.091202      3.833918
  F      -5.175865     -0.206898      4.262949
  S      -3.219222      1.407723      3.729831
  C      -7.191505     -5.737915      3.262013
  C      -7.723305     -6.899166      3.883412
  C      -8.996073     -6.925815      4.428166
  C      -9.823389     -5.794433      4.365867
  C      -9.349381     -4.649072      3.754219
  C      -8.047111     -4.582860      3.206944
  C      -7.523865     -3.376468      2.622172
  O      -6.256095     -3.124096      2.676486
  C      -8.291631     -2.398378      1.875454
  F      -9.645376     -2.617142      1.883907
  S      -7.700710     -1.139102      0.999273
  C      -2.669206     -3.983221      5.328696
  C      -1.333296     -3.781543      5.759447
  C      -1.041044     -2.914399      6.798947
  C      -2.063587     -2.214557      7.461833
  C      -3.382378     -2.454009      7.118525
  C      -3.718570     -3.369200      6.097355
  C      -5.065274     -3.819531      5.856118
  O      -5.414672     -4.377743      4.757688
  C      -6.105913     -3.815360      6.899700
  F      -7.329105     -4.062492      6.354874
  S      -5.981057     -3.671123      8.522760
  H       0.036000     -3.964202      1.613834
  H       1.791804     -2.619044      2.612308
  H       1.223949     -0.638903      4.046940
  H      -1.165699     -0.064979      4.412137
  H      -7.107839     -7.790667      3.983617
  H      -9.343312     -7.833789      4.925007
  H     -10.817239     -5.806504      4.813937
  H      -9.969714     -3.756984      3.735605
  H      -0.515110     -4.241450      5.207808
  H       0.002525     -2.742440      7.069033
  H      -1.824163     -1.495702      8.246120
  H      -4.182509     -1.930202      7.636360
  N      -5.116301     -3.904641      0.634202
  H      -5.104381     -2.906166      0.398940
  H      -6.088322     -4.217610      0.592043
  H      -4.610638     -4.416311     -0.094065
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.810056639980
  N      -2.639458     -3.538793      1.780276
  C      -2.276231     -4.226117      0.560042
  C      -2.413268     -5.735264      0.746699
  N      -3.386133     -6.081718      1.840392
  C      -4.413309     -7.005512      1.299287
  C      -5.525627     -7.117589      2.293942
  N      -5.937611     -5.767313      2.663373
  Mo     -4.442372     -4.200724      2.815695
  N      -2.978881     -4.749452      4.233715
  C      -1.970494     -5.703121      3.802018
  C      -2.665014     -6.744858      2.967178
  H      -1.507921     -6.192405      4.674160
  H      -1.158208     -5.216555      3.231967
  H      -3.401341     -7.260996      3.593421
  H      -1.961966     -7.491406      2.563327
  H      -6.366705     -7.669628      1.843683
  H      -5.202561     -7.710952      3.169613
  H      -4.794645     -6.579600      0.361615
  H      -3.955095     -7.982889      1.071072
  H      -1.236176     -4.033565      0.270645
  H      -2.871867     -3.853580     -0.290923
  H      -1.438740     -6.161763      1.019764
  H      -2.731714     -6.233902     -0.178926
  C      -1.629810     -2.797366      2.389148
  C      -0.257046     -3.103132      2.207221
  C       0.755447     -2.345172      2.784846
  C       0.443502     -1.245624      3.589722
  C      -0.890306     -0.924219      3.797729
  C      -1.930973     -1.669851      3.215539
  C      -3.325794     -1.377336      3.479180
  O      -4.190522     -2.338023      3.401418
  C      -3.870174     -0.093580      3.851783
  F      -5.165760     -0.206593      4.275342
  S      -3.201524      1.404279      3.768066
  C      -7.184910     -5.743591      3.269512
  C      -7.711213     -6.906326      3.891057
  C      -8.985367     -6.939330      4.433107
  C      -9.818269     -5.812609      4.365294
  C      -9.348676     -4.665850      3.751908
  C      -8.045186     -4.593664      3.209546
  C      -7.525416     -3.385190      2.624257
  O      -6.261332     -3.121508      2.696924
  C      -8.294701     -2.421204      1.861369
  F      -9.647284     -2.644426      1.871830
  S      -7.705916     -1.171679      0.968763
  C      -2.673611     -3.981986      5.329424
  C      -1.336745     -3.785510      5.759681
  C      -1.039585     -2.910878      6.791351
  C      -2.058930     -2.198895      7.446380
  C      -3.378812     -2.435301      7.105418
  C      -3.719991     -3.358742      6.093263
  C      -5.069165     -3.806662      5.858238
  O      -5.420942     -4.376572      4.766459
  C      -6.107756     -3.787302      6.902068
  F      -7.333000     -4.038227      6.361725
  S      -5.982486     -3.624196      8.523705
  H       0.035066     -3.968593      1.612488
  H       1.795739     -2.629396      2.614579
  H       1.230450     -0.652879      4.056887
  H      -1.155536     -0.076969      4.426100
  H      -7.090264     -7.793977      3.992735
  H      -9.328323     -7.848364      4.930878
  H     -10.813600     -5.828495      4.809986
  H      -9.974178     -3.777298      3.728503
  H      -0.521576     -4.254754      5.211492
  H       0.004752     -2.742265      7.060389
  H      -1.816083     -1.472526      8.222587
  H      -4.176373     -1.902914      7.618464
  N      -5.133442     -3.882953      0.635197
  H      -5.110151     -2.880893      0.416037
  H      -6.111241     -4.178069      0.597832
  H      -4.646419     -4.387706     -0.110023
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.810539742010
  N      -2.637282     -3.536119      1.780366
  C      -2.276709     -4.225872      0.562175
  C      -2.407744     -5.732899      0.751435
  N      -3.386417     -6.078677      1.838959
  C      -4.413590     -6.996558      1.287878
  C      -5.527303     -7.115958      2.279528
  N      -5.932274     -5.769406      2.669517
  Mo     -4.441098     -4.201211      2.814446
  N      -2.984666     -4.750988      4.235859
  C      -1.979276     -5.709253      3.807186
  C      -2.673452     -6.747127      2.968232
  H      -1.522755     -6.201582      4.680904
  H      -1.162349     -5.225514      3.241187
  H      -3.414747     -7.261670      3.589846
  H      -1.970537     -7.494969      2.566579
  H      -6.372003     -7.656111      1.821667
  H      -5.207043     -7.724845      3.145569
  H      -4.790720     -6.561818      0.352556
  H      -3.955588     -7.972362      1.052761
  H      -1.239415     -4.032530      0.262713
  H      -2.881646     -3.859218     -0.283593
  H      -1.432790     -6.159695      1.022289
  H      -2.724692     -6.227233     -0.177166
  C      -1.625678     -2.800898      2.391558
  C      -0.253526     -3.108877      2.207672
  C       0.759934     -2.355895      2.789011
  C       0.449752     -1.259865      3.600009
  C      -0.882863     -0.936320      3.809876
  C      -1.925507     -1.676432      3.223000
  C      -3.318752     -1.380415      3.483510
  O      -4.191816     -2.332050      3.392576
  C      -3.857342     -0.095074      3.864107
  F      -5.154611     -0.203660      4.281780
  S      -3.181863      1.400546      3.795263
  C      -7.179994     -5.749990      3.276069
  C      -7.699583     -6.914352      3.899481
  C      -8.974324     -6.953179      4.439957
  C      -9.812923     -5.831139      4.367004
  C      -9.349233     -4.683206      3.750744
  C      -8.045245     -4.605268      3.210937
  C      -7.527910     -3.395183      2.625313
  O      -6.268058     -3.119069      2.717187
  C      -8.297278     -2.444924      1.845550
  F      -9.647972     -2.677670      1.846937
  S      -7.710874     -1.194464      0.951610
  C      -2.677444     -3.980743      5.329564
  C      -1.339891     -3.788377      5.759752
  C      -1.038990     -2.906295      6.783744
  C      -2.055558     -2.182991      7.430747
  C      -3.376369     -2.417195      7.092011
  C      -3.721563     -3.348851      6.088754
  C      -5.072885     -3.794773      5.859422
  O      -5.426846     -4.375500      4.774443
  C      -6.109944     -3.760653      6.903322
  F      -7.336699     -4.016279      6.367343
  S      -5.985233     -3.577673      8.523271
  H       0.034739     -3.972746      1.608809
  H       1.799851     -2.641008      2.617986
  H       1.237609     -0.671662      4.071373
  H      -1.145184     -0.093018      4.444655
  H      -7.071993     -7.797215      4.002911
  H      -9.312727     -7.862476      4.940284
  H     -10.808925     -5.850754      4.810102
  H      -9.980131     -3.798614      3.723927
  H      -0.527376     -4.266626      5.215483
  H       0.005831     -2.740127      7.052301
  H      -1.809656     -1.449254      8.198925
  H      -4.171750     -1.876995      7.600238
  N      -5.148626     -3.860786      0.639034
  H      -5.115460     -2.855474      0.435991
  H      -6.132079     -4.138031      0.608275
  H      -4.681705     -4.358907     -0.125272
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.811049761559
  N      -2.635081     -3.534342      1.780180
  C      -2.280079     -4.225323      0.561646
  C      -2.402033     -5.731446      0.757094
  N      -3.386067     -6.076264      1.838476
  C      -4.413274     -6.988869      1.278420
  C      -5.528103     -7.114765      2.267604
  N      -5.926870     -5.771886      2.676007
  Mo     -4.439736     -4.202329      2.811694
  N      -2.989870     -4.752322      4.237372
  C      -1.986410     -5.714290      3.812396
  C      -2.680534     -6.749223      2.970103
  H      -1.535096     -6.208478      4.687799
  H      -1.165419     -5.233044      3.249972
  H      -3.426452     -7.261707      3.587726
  H      -1.978470     -7.498928      2.570503
  H      -6.375852     -7.644025      1.802497
  H      -5.211246     -7.738089      3.124520
  H      -4.786318     -6.546607      0.345038
  H      -3.956287     -7.963778      1.037672
  H      -1.249169     -4.018690      0.248439
  H      -2.898875     -3.865647     -0.276911
  H      -1.426551     -6.156130      1.029440
  H      -2.716874     -6.226444     -0.172029
  C      -1.621685     -2.805313      2.393278
  C      -0.250191     -3.114227      2.205488
  C       0.764247     -2.366040      2.790573
  C       0.456342     -1.274802      3.609248
  C      -0.875265     -0.950023      3.822502
  C      -1.919633     -1.684511      3.231028
  C      -3.311581     -1.385544      3.489546
  O      -4.192401     -2.327833      3.384772
  C      -3.844016     -0.098576      3.879599
  F      -5.142005     -0.203723      4.293980
  S      -3.160870      1.393756      3.825238
  C      -7.174829     -5.756224      3.283100
  C      -7.688841     -6.921711      3.908911
  C      -8.964578     -6.965022      4.446699
  C      -9.808514     -5.847525      4.366974
  C      -9.349761     -4.698972      3.747751
  C      -8.044691     -4.616263      3.212364
  C      -7.529258     -3.405120      2.625959
  O      -6.273503     -3.117708      2.735667
  C      -8.299624     -2.466804      1.833776
  F      -9.646708     -2.719181      1.816852
  S      -7.718437     -1.216077      0.935635
  C      -2.681102     -3.979345      5.329280
  C      -1.343204     -3.790841      5.759857
  C      -1.039135     -2.901599      6.776624
  C      -2.052817     -2.167520      7.415665
  C      -3.374564     -2.399667      7.078869
  C      -3.723164     -3.339067      6.084154
  C      -5.076193     -3.783307      5.859645
  O      -5.431477     -4.374134      4.781286
  C      -6.112542     -3.735285      6.903702
  F      -7.340084     -3.995392      6.371258
  S      -5.988765     -3.532284      8.521592
  H       0.034878     -3.975330      1.601213
  H       1.803836     -2.651103      2.617411
  H       1.245603     -0.691660      4.084495
  H      -1.135047     -0.111572      4.464615
  H      -7.055393     -7.800111      4.015027
  H      -9.300027     -7.873944      4.949650
  H     -10.805740     -5.870693      4.807198
  H      -9.986087     -3.818232      3.715160
  H      -0.532738     -4.277230      5.219836
  H       0.006094     -2.737705      7.044938
  H      -1.803917     -1.426788      8.176034
  H      -4.167941     -1.852039      7.582214
  N      -5.162448     -3.836857      0.640385
  H      -5.119879     -2.828496      0.454183
  H      -6.151395     -4.095451      0.616756
  H      -4.715053     -4.326298     -0.138202
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.811509917382
  N      -2.632346     -3.534903      1.779138
  C      -2.283420     -4.227611      0.559503
  C      -2.392213     -5.732522      0.764907
  N      -3.383153     -6.075563      1.839832
  C      -4.409863     -6.983914      1.271315
  C      -5.527047     -7.114344      2.257125
  N      -5.921794     -5.774610      2.679261
  Mo     -4.438474     -4.204288      2.805574
  N      -2.995348     -4.753476      4.238899
  C      -1.992325     -5.718452      3.819590
  C      -2.685774     -6.751854      2.974748
  H      -1.546162     -6.212922      4.697450
  H      -1.167249     -5.239789      3.260729
  H      -3.436756     -7.261258      3.588588
  H      -1.985089     -7.504378      2.578087
  H      -6.376255     -7.634981      1.784579
  H      -5.215115     -7.749371      3.107086
  H      -4.777727     -6.536210      0.338544
  H      -3.954480     -7.958915      1.027779
  H      -1.262714     -3.994243      0.230836
  H      -2.918914     -3.877424     -0.270891
  H      -1.415912     -6.151349      1.043341
  H      -2.701998     -6.234110     -0.162460
  C      -1.618024     -2.810679      2.392242
  C      -0.247390     -3.118925      2.197756
  C       0.768115     -2.374261      2.785173
  C       0.463009     -1.288552      3.612357
  C      -0.867807     -0.963553      3.830743
  C      -1.913705     -1.693002      3.235704
  C      -3.304903     -1.391789      3.492771
  O      -4.192291     -2.325367      3.375514
  C      -3.831799     -0.102921      3.891228
  F      -5.130794     -0.205529      4.301248
  S      -3.143209      1.386315      3.842974
  C      -7.169630     -5.762394      3.286835
  C      -7.678069     -6.928589      3.916135
  C      -8.953931     -6.974957      4.453058
  C      -9.802360     -5.861285      4.368198
  C      -9.348673     -4.712590      3.745201
  C      -8.043575     -4.626653      3.211485
  C      -7.529855     -3.414909      2.623483
  O      -6.277443     -3.117867      2.747422
  C      -8.302370     -2.485486      1.824368
  F      -9.649396     -2.741350      1.812394
  S      -7.734599     -1.206123      0.957317
  C      -2.686592     -3.978130      5.329514
  C      -1.349188     -3.793726      5.762926
  C      -1.043804     -2.898899      6.774441
  C      -2.055289     -2.155244      7.405192
  C      -3.377535     -2.385034      7.068020
  C      -3.727671     -3.330573      6.079912
  C      -5.081603     -3.773334      5.857050
  O      -5.436291     -4.372203      4.784115
  C      -6.119471     -3.713862      6.900211
  F      -7.345953     -3.979396      6.368701
  S      -5.998500     -3.496004      8.516348
  H       0.034906     -3.976382      1.586963
  H       1.807435     -2.657975      2.608016
  H       1.254275     -0.710308      4.090174
  H      -1.125370     -0.130204      4.480211
  H      -7.039316     -7.802938      4.024454
  H      -9.287057     -7.882864      4.959382
  H     -10.799931     -5.887477      4.807537
  H      -9.989496     -3.835131      3.707977
  H      -0.539395     -4.286898      5.228138
  H       0.001428     -2.737551      7.044320
  H      -1.804407     -1.408853      8.159270
  H      -4.169707     -1.830899      7.566044
  N      -5.170367     -3.814843      0.636751
  H      -5.119610     -2.804068      0.466195
  H      -6.164186     -4.055428      0.619859
  H      -4.737248     -4.296843     -0.151449
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.811886588419
  N      -2.632840     -3.535318      1.778514
  C      -2.290497     -4.228798      0.556317
  C      -2.383554     -5.731443      0.771404
  N      -3.381407     -6.072863      1.841022
  C      -4.407854     -6.976752      1.264459
  C      -5.527499     -7.110972      2.246999
  N      -5.918235     -5.773794      2.681188
  Mo     -4.438962     -4.204065      2.799634
  N      -3.001439     -4.752465      4.240132
  C      -1.998359     -5.719775      3.825507
  C      -2.691396     -6.752185      2.978548
  H      -1.556026     -6.214200      4.705234
  H      -1.170152     -5.243071      3.269368
  H      -3.446732     -7.258630      3.589347
  H      -1.992426     -7.507508      2.584184
  H      -6.377735     -7.623988      1.767652
  H      -5.220636     -7.756077      3.091017
  H      -4.771231     -6.523474      0.332674
  H      -3.954535     -7.952059      1.018129
  H      -1.282509     -3.963113      0.212415
  H      -2.943837     -3.888806     -0.264674
  H      -1.406015     -6.141617      1.058191
  H      -2.685481     -6.243081     -0.153035
  C      -1.617151     -2.815742      2.390540
  C      -0.247973     -3.124831      2.187957
  C       0.770195     -2.385175      2.777295
  C       0.469953     -1.305324      3.613848
  C      -0.859684     -0.978872      3.838667
  C      -1.908430     -1.701540      3.240719
  C      -3.298953     -1.396975      3.498306
  O      -4.191944     -2.322744      3.369695
  C      -3.819520     -0.107057      3.907191
  F      -5.116551     -0.208837      4.322705
  S      -3.122863      1.377819      3.870413
  C      -7.165383     -5.765405      3.290940
  C      -7.667759     -6.933324      3.922001
  C      -8.942419     -6.983462      4.461018
  C      -9.794810     -5.872976      4.376507
  C      -9.346967     -4.723012      3.751215
  C      -8.043395     -4.633372      3.215032
  C      -7.531988     -3.419681      2.626317
  O      -6.281453     -3.116606      2.758792
  C      -8.303914     -2.497884      1.819432
  F      -9.642242     -2.793927      1.757228
  S      -7.738532     -1.227861      0.936486
  C      -2.692311     -3.975993      5.330061
  C      -1.355259     -3.794986      5.765544
  C      -1.048548     -2.896072      6.773227
  C      -2.057754     -2.145108      7.398214
  C      -3.380591     -2.372949      7.061217
  C      -3.732153     -3.322704      6.077923
  C      -5.086360     -3.764663      5.856120
  O      -5.440317     -4.369090      4.787521
  C      -6.125662     -3.696685      6.899540
  F      -7.351698     -3.960612      6.367759
  S      -6.005852     -3.465294      8.513520
  H       0.030583     -3.978599      1.570260
  H       1.808688     -2.668803      2.594976
  H       1.264518     -0.733387      4.093720
  H      -1.114010     -0.150717      4.495895
  H      -7.024688     -7.804690      4.029369
  H      -9.272595     -7.891416      4.969243
  H     -10.791302     -5.902812      4.818110
  H      -9.991159     -3.848212      3.714226
  H      -0.545580     -4.292597      5.234752
  H      -0.003140     -2.736953      7.043863
  H      -1.804825     -1.394511      8.147371
  H      -4.171608     -1.813821      7.555457
  N      -5.177366     -3.790713      0.634120
  H      -5.118578     -2.778070      0.477898
  H      -6.175318     -4.014813      0.624176
  H      -4.754744     -4.266910     -0.163171
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.812215682321
  N      -2.634555     -3.537809      1.777336
  C      -2.295668     -4.233860      0.554805
  C      -2.372434     -5.733340      0.778972
  N      -3.378337     -6.072087      1.842166
  C      -4.403574     -6.970956      1.256164
  C      -5.526407     -7.109585      2.234227
  N      -5.912068     -5.775159      2.682709
  Mo     -4.438824     -4.204730      2.795216
  N      -3.006613     -4.749883      4.241187
  C      -2.004510     -5.720964      3.831619
  C      -2.696787     -6.753046      2.983552
  H      -1.566306     -6.214943      4.713601
  H      -1.173173     -5.247148      3.277503
  H      -3.456689     -7.255943      3.591587
  H      -1.998579     -7.511176      2.593223
  H      -6.377978     -7.613787      1.747968
  H      -5.224221     -7.765238      3.071669
  H      -4.762489     -6.510778      0.326016
  H      -3.950959     -7.945569      1.005856
  H      -1.296847     -3.949466      0.199239
  H      -2.963611     -3.906047     -0.258668
  H      -1.393928     -6.131061      1.079738
  H      -2.661779     -6.255395     -0.143699
  C      -1.617142     -2.821682      2.389121
  C      -0.248962     -3.133811      2.183042
  C       0.771673     -2.399700      2.775064
  C       0.475214     -1.323583      3.617868
  C      -0.853139     -0.994257      3.845692
  C      -1.904769     -1.710215      3.244571
  C      -3.294413     -1.401347      3.501819
  O      -4.192347     -2.320484      3.362779
  C      -3.809349     -0.111603      3.920509
  F      -5.106940     -0.211433      4.334676
  S      -3.106851      1.370340      3.893566
  C      -7.160457     -5.771019      3.292731
  C      -7.659472     -6.940518      3.922927
  C      -8.935251     -6.995011      4.459392
  C      -9.791784     -5.888070      4.371561
  C      -9.346645     -4.736708      3.746428
  C      -8.042068     -4.642819      3.214928
  C      -7.533338     -3.426764      2.627675
  O      -6.285137     -3.118119      2.770732
  C      -8.308323     -2.508155      1.821920
  F      -9.646444     -2.809128      1.763908
  S      -7.754584     -1.220443      0.956667
  C      -2.696449     -3.970542      5.328981
  C      -1.359203     -3.790500      5.764333
  C      -1.050653     -2.885172      6.765793
  C      -2.057994     -2.126989      7.384896
  C      -3.381415     -2.355097      7.050204
  C      -3.734846     -3.311274      6.073917
  C      -5.089199     -3.754556      5.856007
  O      -5.443063     -4.366651      4.792919
  C      -6.128109     -3.678162      6.900665
  F      -7.353915     -3.946653      6.371510
  S      -6.006058     -3.438694      8.512918
  H       0.026151     -3.985970      1.561787
  H       1.809280     -2.685246      2.590650
  H       1.272158     -0.757447      4.100676
  H      -1.104464     -0.169991      4.508909
  H      -7.013572     -7.809665      4.031018
  H      -9.263888     -7.903862      4.967008
  H     -10.789591     -5.921977      4.809915
  H      -9.994565     -3.864465      3.704742
  H      -0.549917     -4.292566      5.237164
  H      -0.004859     -2.726572      7.035276
  H      -1.803172     -1.370382      8.127302
  H      -4.171267     -1.790795      7.540429
  N      -5.185250     -3.772176      0.634305
  H      -5.117436     -2.758384      0.489160
  H      -6.186391     -3.982110      0.630845
  H      -4.774220     -4.243623     -0.173449
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.812586794784
  N      -2.637760     -3.542411      1.776220
  C      -2.298827     -4.241857      0.554967
  C      -2.356298     -5.738428      0.789490
  N      -3.373790     -6.073716      1.843969
  C      -4.397628     -6.965617      1.245977
  C      -5.526460     -7.106700      2.216691
  N      -5.906019     -5.774455      2.678825
  Mo     -4.439044     -4.205017      2.790788
  N      -3.012894     -4.747123      4.243460
  C      -2.013137     -5.724381      3.840716
  C      -2.704654     -6.756187      2.991168
  H      -1.581323     -6.217928      4.726039
  H      -1.177124     -5.255451      3.289489
  H      -3.471088     -7.253719      3.595488
  H      -2.007232     -7.518548      2.607637
  H      -6.378971     -7.601184      1.722449
  H      -5.231031     -7.771909      3.048914
  H      -4.749757     -6.497470      0.317127
  H      -3.946368     -7.939927      0.992285
  H      -1.306924     -3.946721      0.189035
  H      -2.979659     -3.930251     -0.252729
  H      -1.377251     -6.118165      1.110910
  H      -2.625537     -6.275300     -0.130671
  C      -1.618749     -2.825697      2.385348
  C      -0.251309     -3.138382      2.173552
  C       0.772077     -2.405943      2.763120
  C       0.478991     -1.331361      3.609079
  C      -0.848203     -1.001430      3.841613
  C      -1.902790     -1.714700      3.242327
  C      -3.291409     -1.403340      3.502800
  O      -4.191943     -2.319442      3.357670
  C      -3.802340     -0.115554      3.930591
  F      -5.101411     -0.214375      4.341603
  S      -3.097380      1.365356      3.909064
  C      -7.155755     -5.774845      3.289843
  C      -7.650922     -6.946507      3.917736
  C      -8.926009     -7.005590      4.456181
  C      -9.785314     -5.900728      4.372171
  C      -9.343261     -4.747003      3.748640
  C      -8.039941     -4.649398      3.215498
  C      -7.534408     -3.429812      2.631365
  O      -6.286505     -3.120705      2.778140
  C      -8.311101     -2.508888      1.831451
  F      -9.650204     -2.809720      1.777987
  S      -7.765060     -1.203030      0.988643
  C      -2.702261     -3.967568      5.330799
  C      -1.365472     -3.791413      5.769244
  C      -1.055808     -2.881994      6.766708
  C      -2.061596     -2.116260      7.379229
  C      -3.385211     -2.343285      7.044728
  C      -3.739690     -3.303605      6.072954
  C      -5.093851     -3.747873      5.856455
  O      -5.446999     -4.364765      4.797189
  C      -6.133235     -3.666077      6.901956
  F      -7.360175     -3.925361      6.371976
  S      -6.009125     -3.418586      8.512102
  H       0.021198     -3.989682      1.550170
  H       1.808780     -2.691955      2.574486
  H       1.278048     -0.767305      4.090875
  H      -1.097030     -0.179279      4.508508
  H      -7.003722     -7.815045      4.023001
  H      -9.251754     -7.916543      4.961856
  H     -10.782472     -5.938341      4.811680
  H      -9.992783     -3.875821      3.708645
  H      -0.555947     -4.297752      5.246520
  H      -0.009842     -2.725648      7.036807
  H      -1.805425     -1.354739      8.116061
  H      -4.174265     -1.774104      7.530710
  N      -5.189027     -3.757550      0.633468
  H      -5.111907     -2.743570      0.494518
  H      -6.192199     -3.957718      0.634512
  H      -4.785274     -4.226616     -0.180384
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.812966639252
  N      -2.644927     -3.548037      1.773634
  C      -2.303248     -4.251398      0.555028
  C      -2.337391     -5.745281      0.802595
  N      -3.368122     -6.076829      1.847172
  C      -4.390122     -6.961393      1.236737
  C      -5.527665     -7.102078      2.197328
  N      -5.901462     -5.771222      2.670695
  Mo     -4.441208     -4.203443      2.786362
  N      -3.018842     -4.740279      4.245597
  C      -2.021466     -5.723955      3.850177
  C      -2.712240     -6.758087      3.001660
  H      -1.595129     -6.215069      4.739470
  H      -1.181518     -5.260603      3.300115
  H      -3.485137     -7.248876      3.603364
  H      -2.014999     -7.525369      2.627483
  H      -6.380279     -7.587187      1.694523
  H      -5.240617     -7.774461      3.026604
  H      -4.733018     -6.486163      0.307889
  H      -3.940683     -7.936136      0.981866
  H      -1.315742     -3.954497      0.179254
  H      -2.995466     -3.961085     -0.248834
  H      -1.357756     -6.101584      1.147692
  H      -2.580072     -6.302018     -0.112976
  C      -1.623118     -2.829781      2.379790
  C      -0.256750     -3.146335      2.165664
  C       0.770360     -2.417233      2.753245
  C       0.481545     -1.342154      3.599974
  C      -0.844182     -1.009051      3.834784
  C      -1.902417     -1.718677      3.237342
  C      -3.289767     -1.402887      3.501179
  O      -4.191633     -2.318529      3.354220
  C      -3.796995     -0.117255      3.934344
  F      -5.094717     -0.215346      4.352229
  S      -3.086807      1.361973      3.924485
  C      -7.152989     -5.776025      3.282630
  C      -7.645215     -6.950215      3.906373
  C      -8.919253     -7.013941      4.447944
  C      -9.780276     -5.910170      4.371214
  C      -9.340263     -4.753418      3.751430
  C      -8.038629     -4.652303      3.215050
  C      -7.536197     -3.428158      2.636931
  O      -6.286390     -3.124033      2.780301
  C      -8.314253     -2.497619      1.850935
  F      -9.654669     -2.796575      1.800525
  S      -7.772011     -1.176202      1.030810
  C      -2.707365     -3.959623      5.331032
  C      -1.370715     -3.782887      5.770062
  C      -1.061163     -2.868867      6.763360
  C      -2.066914     -2.099454      7.371970
  C      -3.390430     -2.329055      7.039461
  C      -3.744621     -3.293770      6.071879
  C      -5.097789     -3.742556      5.857732
  O      -5.450769     -4.362322      4.801502
  C      -6.136767     -3.660666      6.905736
  F      -7.360246     -3.940411      6.379918
  S      -6.004186     -3.440112      8.517932
  H       0.013022     -3.998497      1.542530
  H       1.805638     -2.706609      2.562160
  H       1.282916     -0.780426      4.080721
  H      -1.090038     -0.187090      4.503097
  H      -6.998597     -7.819713      4.007114
  H      -9.241981     -7.928066      4.949761
  H     -10.776379     -5.951309      4.812746
  H      -9.989945     -3.882180      3.715984
  H      -0.560126     -4.291155      5.250764
  H      -0.015030     -2.712026      7.032485
  H      -1.810661     -1.333064      8.103657
  H      -4.179593     -1.757458      7.522575
  N      -5.192287     -3.747698      0.632012
  H      -5.107239     -2.734586      0.492546
  H      -6.195920     -3.945084      0.636268
  H      -4.789846     -4.218354     -0.182396
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.813356849138
  N      -2.653107     -3.552000      1.769814
  C      -2.309148     -4.258842      0.554106
  C      -2.317604     -5.750576      0.817359
  N      -3.361716     -6.080232      1.850027
  C      -4.381567     -6.956564      1.226066
  C      -5.528417     -7.097231      2.175550
  N      -5.897198     -5.768656      2.661520
  Mo     -4.443593     -4.201912      2.782711
  N      -3.023049     -4.735256      4.247469
  C      -2.028574     -5.724998      3.858671
  C      -2.719621     -6.760859      3.011416
  H      -1.607496     -6.213931      4.751666
  H      -1.184733     -5.267385      3.309564
  H      -3.499310     -7.244452      3.610263
  H      -2.022899     -7.533309      2.646691
  H      -6.380892     -7.572123      1.663215
  H      -5.250094     -7.777657      3.001097
  H      -4.713197     -6.473962      0.296793
  H      -3.934550     -7.932030      0.970018
  H      -1.326528     -3.959959      0.167429
  H      -3.013613     -3.991318     -0.245756
  H      -1.338304     -6.082075      1.186463
  H      -2.531867     -6.328205     -0.092328
  C      -1.627961     -2.832703      2.373262
  C      -0.263014     -3.153518      2.157270
  C       0.767880     -2.428447      2.743388
  C       0.483683     -1.353018      3.591155
  C      -0.840545     -1.016437      3.828273
  C      -1.902421     -1.722188      3.232311
  C      -3.288408     -1.402647      3.500426
  O      -4.191197     -2.318429      3.353260
  C      -3.793079     -0.119038      3.937299
  F      -5.093083     -0.215041      4.350591
  S      -3.082518      1.360961      3.929577
  C      -7.149814     -5.778720      3.275121
  C      -7.638934     -6.956488      3.893153
  C      -8.911923     -7.025523      4.437533
  C      -9.774809     -5.922875      4.369053
  C      -9.337124     -4.762195      3.754841
  C      -8.036806     -4.656356      3.216034
  C      -7.537157     -3.427002      2.646315
  O      -6.285184     -3.128786      2.784753
  C      -8.316382     -2.484884      1.876332
  F      -9.656520     -2.786642      1.821030
  S      -7.775402     -1.153731      1.072166
  C      -2.710746     -3.953987      5.331313
  C      -1.374116     -3.775315      5.770052
  C      -1.065487     -2.859047      6.761534
  C      -2.071990     -2.089990      7.369989
  C      -3.395248     -2.322543      7.039178
  C      -3.748218     -3.288349      6.072254
  C      -5.100186     -3.742028      5.860900
  O      -5.454080     -4.363185      4.807422
  C      -6.136740     -3.661680      6.913599
  F      -7.366571     -3.906695      6.386824
  S      -5.997718     -3.421901      8.521482
  H       0.003925     -4.006381      1.534062
  H       1.801627     -2.721537      2.549914
  H       1.287366     -0.793740      4.070956
  H      -1.083123     -0.194466      4.497720
  H      -6.992749     -7.826922      3.988129
  H      -9.231443     -7.943499      4.934292
  H     -10.770036     -5.968142      4.812118
  H      -9.987386     -3.891161      3.725129
  H      -0.562453     -4.283860      5.252578
  H      -0.019339     -2.701238      7.030026
  H      -1.816320     -1.321710      8.099853
  H      -4.185213     -1.752117      7.522669
  N      -5.198748     -3.736940      0.632095
  H      -5.107147     -2.724815      0.491521
  H      -6.202177     -3.934232      0.639777
  H      -4.796660     -4.209299     -0.180910
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.813742913184
  N      -2.655173     -3.553816      1.765909
  C      -2.311500     -4.266950      0.554178
  C      -2.298962     -5.755301      0.836070
  N      -3.356923     -6.082509      1.854652
  C      -4.374885     -6.949443      1.216264
  C      -5.529660     -7.091258      2.155917
  N      -5.893631     -5.766018      2.655704
  Mo     -4.443675     -4.200232      2.778961
  N      -3.028473     -4.735291      4.251616
  C      -2.038915     -5.733162      3.871582
  C      -2.731862     -6.766407      3.022688
  H      -1.626665     -6.222200      4.768669
  H      -1.188441     -5.283270      3.326401
  H      -3.521036     -7.241340      3.616088
  H      -2.038039     -7.545577      2.666581
  H      -6.382300     -7.554970      1.633694
  H      -5.259994     -7.782116      2.975571
  H      -4.694013     -6.459194      0.286541
  H      -3.931253     -7.926024      0.958467
  H      -1.337004     -3.955643      0.156121
  H      -3.028824     -4.018463     -0.241036
  H      -1.323857     -6.067610      1.231354
  H      -2.488827     -6.350547     -0.067949
  C      -1.628029     -2.833444      2.365564
  C      -0.264253     -3.153307      2.143055
  C       0.768895     -2.427036      2.723770
  C       0.487976     -1.351211      3.572099
  C      -0.835392     -1.015014      3.814713
  C      -1.899382     -1.721814      3.223753
  C      -3.284104     -1.401995      3.496965
  O      -4.188755     -2.316055      3.349685
  C      -3.785847     -0.119009      3.938389
  F      -5.088414     -0.212205      4.344253
  S      -3.074448      1.360954      3.930960
  C      -7.145698     -5.780405      3.271989
  C      -7.631162     -6.961270      3.886677
  C      -8.902719     -7.034016      4.434086
  C      -9.767172     -5.932324      4.371668
  C      -9.332796     -4.768639      3.760779
  C      -8.033860     -4.658993      3.219168
  C      -7.535628     -3.426538      2.654401
  O      -6.283089     -3.129863      2.792669
  C      -8.315287     -2.479827      1.890934
  F      -9.653395     -2.789424      1.823989
  S      -7.776289     -1.142514      1.095999
  C      -2.716638     -3.954241      5.335599
  C      -1.380889     -3.780466      5.778924
  C      -1.072143     -2.862589      6.768731
  C      -2.077416     -2.087324      7.371308
  C      -3.400666     -2.317224      7.038658
  C      -3.753922     -3.285056      6.073941
  C      -5.105938     -3.738789      5.862856
  O      -5.459525     -4.362674      4.812421
  C      -6.142966     -3.656194      6.916661
  F      -7.372705     -3.898929      6.389717
  S      -6.001718     -3.426092      8.525301
  H       0.000455     -4.005632      1.518131
  H       1.801894     -2.719434      2.525326
  H       1.293442     -0.791039      4.047846
  H      -1.075600     -0.192771      4.484776
  H      -6.983743     -7.831325      3.976557
  H      -9.219512     -7.954318      4.928265
  H     -10.761360     -5.980626      4.816781
  H      -9.984380     -3.898525      3.735947
  H      -0.569558     -4.293434      5.265284
  H      -0.026209     -2.707480      7.039649
  H      -1.820662     -1.316427      8.097942
  H      -4.190008     -1.742897      7.518509
  N      -5.204448     -3.721398      0.631975
  H      -5.105571     -2.709602      0.495227
  H      -6.208817     -3.912784      0.643507
  H      -4.807400     -4.193456     -0.182006
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.814165542285
  N      -2.655758     -3.551854      1.757232
  C      -2.312591     -4.275253      0.552427
  C      -2.280239     -5.758420      0.860862
  N      -3.352431     -6.085514      1.860816
  C      -4.367667     -6.942202      1.206664
  C      -5.532008     -7.085164      2.134240
  N      -5.893976     -5.764428      2.647414
  Mo     -4.444423     -4.197387      2.775170
  N      -3.032404     -4.737453      4.255279
  C      -2.048792     -5.743243      3.885156
  C      -2.746076     -6.773125      3.035815
  H      -1.645034     -6.231695      4.786550
  H      -1.191656     -5.302260      3.343126
  H      -3.545926     -7.237079      3.623402
  H      -2.056481     -7.560451      2.688959
  H      -6.383614     -7.537595      1.600196
  H      -5.272107     -7.787167      2.947387
  H      -4.668908     -6.445533      0.274321
  H      -3.928576     -7.921024      0.948851
  H      -1.346122     -3.951896      0.143161
  H      -3.039110     -4.050031     -0.242106
  H      -1.308052     -6.045630      1.280259
  H      -2.441626     -6.372927     -0.036499
  C      -1.626154     -2.833664      2.355741
  C      -0.263872     -3.153871      2.129728
  C       0.770689     -2.428091      2.708565
  C       0.492581     -1.352266      3.557682
  C      -0.830346     -1.014783      3.803111
  C      -1.895198     -1.721647      3.214011
  C      -3.278829     -1.400786      3.489180
  O      -4.185337     -2.313162      3.346251
  C      -3.777633     -0.115479      3.928737
  F      -5.076123     -0.206063      4.346468
  S      -3.056672      1.360460      3.939476
  C      -7.143427     -5.783159      3.267501
  C      -7.625885     -6.968419      3.877162
  C      -8.895347     -7.044003      4.428328
  C      -9.759811     -5.941796      4.374870
  C      -9.328721     -4.774094      3.769992
  C      -8.031347     -4.660448      3.224234
  C      -7.532630     -3.425123      2.667150
  O      -6.279091     -3.130766      2.801574
  C      -8.313060     -2.470221      1.913290
  F      -9.648967     -2.784713      1.835461
  S      -7.773242     -1.129860      1.124801
  C      -2.722181     -3.952824      5.336975
  C      -1.387113     -3.777879      5.781750
  C      -1.080277     -2.856541      6.768607
  C      -2.086455     -2.079619      7.367296
  C      -3.409469     -2.311631      7.034899
  C      -3.760827     -3.282668      6.072751
  C      -5.112356     -3.739768      5.864209
  O      -5.466718     -4.366727      4.817073
  C      -6.148219     -3.656592      6.920446
  F      -7.378749     -3.897302      6.394998
  S      -6.004220     -3.439524      8.530739
  H      -0.001056     -4.005195      1.502518
  H       1.803158     -2.720806      2.507706
  H       1.299145     -0.792023      4.031422
  H      -1.068421     -0.191529      4.472739
  H      -6.976997     -7.838135      3.959161
  H      -9.209904     -7.967063      4.918790
  H     -10.752633     -5.992310      4.822891
  H      -9.981302     -3.904740      3.754247
  H      -0.576496     -4.294075      5.270172
  H      -0.034928     -2.699224      7.040657
  H      -1.830186     -1.305939      8.091061
  H      -4.199484     -1.736518      7.512627
  N      -5.213659     -3.707257      0.631661
  H      -5.111111     -2.695966      0.495911
  H      -6.217871     -3.897987      0.645827
  H      -4.818445     -4.182892     -0.181687
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.814510325989
  N      -2.658355     -3.548638      1.748646
  C      -2.315544     -4.283092      0.549947
  C      -2.263587     -5.759359      0.882533
  N      -3.347890     -6.085929      1.866371
  C      -4.360383     -6.933107      1.197430
  C      -5.533751     -7.078651      2.113127
  N      -5.893762     -5.763061      2.640597
  Mo     -4.445340     -4.193322      2.773447
  N      -3.034561     -4.735048      4.257080
  C      -2.054704     -5.746137      3.894535
  C      -2.755675     -6.775469      3.046759
  H      -1.655209     -6.232361      4.799104
  H      -1.193830     -5.311526      3.352770
  H      -3.562879     -7.230109      3.631146
  H      -2.069458     -7.569183      2.707125
  H      -6.384055     -7.519958      1.567626
  H      -5.282931     -7.792132      2.918847
  H      -4.645957     -6.429883      0.263607
  H      -3.924559     -7.913227      0.938283
  H      -1.356123     -3.952974      0.129370
  H      -3.049469     -4.081137     -0.243537
  H      -1.296267     -6.020688      1.328700
  H      -2.395601     -6.392299     -0.007301
  C      -1.625435     -2.836271      2.348714
  C      -0.264824     -3.162876      2.123755
  C       0.772512     -2.443111      2.705238
  C       0.498900     -1.367232      3.555422
  C      -0.822861     -1.023389      3.800188
  C      -1.890395     -1.724684      3.209319
  C      -3.273361     -1.399090      3.483941
  O      -4.181982     -2.309488      3.344287
  C      -3.770721     -0.110734      3.917520
  F      -5.077576     -0.193470      4.308930
  S      -3.054288      1.367876      3.910327
  C      -7.141746     -5.786917      3.262664
  C      -7.623244     -6.977261      3.863851
  C      -8.892003     -7.056934      4.415738
  C      -9.756389     -5.954332      4.371349
  C      -9.326519     -4.781715      3.775656
  C      -8.029618     -4.663297      3.229366
  C      -7.530671     -3.424053      2.682858
  O      -6.276262     -3.132019      2.813893
  C      -8.313413     -2.459088      1.943193
  F      -9.648906     -2.773154      1.865128
  S      -7.774318     -1.113451      1.163868
  C      -2.725325     -3.945009      5.335036
  C      -1.389948     -3.764089      5.776647
  C      -1.085005     -2.840759      6.762137
  C      -2.093277     -2.068657      7.363566
  C      -3.416016     -2.305392      7.033376
  C      -3.765136     -3.277357      6.071271
  C      -5.115513     -3.740601      5.867863
  O      -5.471560     -4.371827      4.824619
  C      -6.147640     -3.656885      6.928598
  F      -7.379211     -3.903629      6.408709
  S      -5.996079     -3.453162      8.539910
  H      -0.005333     -4.014518      1.495826
  H       1.803797     -2.740756      2.505427
  H       1.307398     -0.811062      4.030650
  H      -1.056949     -0.198966      4.469403
  H      -6.973650     -7.847089      3.937736
  H      -9.205665     -7.983867      4.899447
  H     -10.749049     -6.007939      4.819451
  H      -9.979978     -3.912864      3.768191
  H      -0.579837     -4.280303      5.264141
  H      -0.040050     -2.679208      7.033361
  H      -1.838469     -1.295557      8.088565
  H      -4.207424     -1.734169      7.513639
  N      -5.224655     -3.694205      0.634966
  H      -5.119236     -2.683434      0.499205
  H      -6.228706     -3.885533      0.652194
  H      -4.833246     -4.173198     -0.177906
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.814809007071
  N      -2.660942     -3.549278      1.742112
  C      -2.317376     -4.295041      0.549027
  C      -2.246127     -5.763694      0.900873
  N      -3.342757     -6.086752      1.871952
  C      -4.352519     -6.924367      1.188290
  C      -5.533534     -7.073381      2.093370
  N      -5.890067     -5.762724      2.635472
  Mo     -4.444870     -4.191315      2.771982
  N      -3.039470     -4.732202      4.259846
  C      -2.062995     -5.750014      3.906216
  C      -2.765209     -6.778858      3.057633
  H      -1.669985     -6.234562      4.814483
  H      -1.197158     -5.321750      3.367041
  H      -3.579799     -7.225200      3.638125
  H      -2.082179     -7.578364      2.724947
  H      -6.382776     -7.503815      1.537689
  H      -5.290868     -7.798191      2.891374
  H      -4.626851     -6.413257      0.255284
  H      -3.918410     -7.904458      0.925890
  H      -1.365240     -3.958000      0.117552
  H      -3.060308     -4.113303     -0.240680
  H      -1.287544     -6.005418      1.376314
  H      -2.351234     -6.413019      0.019212
  C      -1.625547     -2.839781      2.340818
  C      -0.265802     -3.168955      2.112424
  C       0.774291     -2.449749      2.690155
  C       0.504561     -1.371592      3.538495
  C      -0.816022     -1.025161      3.786093
  C      -1.886291     -1.726339      3.200496
  C      -3.268041     -1.397792      3.478038
  O      -4.178434     -2.306816      3.340720
  C      -3.761359     -0.107927      3.911401
  F      -5.064165     -0.188846      4.316772
  S      -3.035664      1.366105      3.917057
  C      -7.138481     -5.792040      3.257623
  C      -7.619577     -6.986789      3.849985
  C      -8.888447     -7.071507      4.401201
  C      -9.753562     -5.969390      4.364465
  C      -9.324061     -4.792260      3.777284
  C      -8.027285     -4.669192      3.232329
  C      -7.529406     -3.425912      2.694701
  O      -6.274809     -3.135002      2.826108
  C      -8.314303     -2.454456      1.965989
  F      -9.651577     -2.763291      1.897801
  S      -7.779500     -1.096527      1.205389
  C      -2.731321     -3.939531      5.336585
  C      -1.396147     -3.758247      5.778709
  C      -1.091526     -2.833189      6.762761
  C      -2.100175     -2.059890      7.362245
  C      -3.422769     -2.297538      7.032189
  C      -3.771273     -3.271513      6.071805
  C      -5.120913     -3.738150      5.871335
  O      -5.476368     -4.375239      4.832379
  C      -6.151654     -3.651487      6.934255
  F      -7.385634     -3.885903      6.414600
  S      -5.997101     -3.443580      8.544408
  H      -0.009086     -4.021340      1.484711
  H       1.804602     -2.749180      2.488009
  H       1.315081     -0.815380      4.010257
  H      -1.046936     -0.198401      4.453631
  H      -6.969603     -7.856774      3.917490
  H      -9.201573     -8.002297      4.877804
  H     -10.746535     -6.026834      4.811397
  H      -9.978365     -3.923849      3.775381
  H      -0.586287     -4.275753      5.266993
  H      -0.046756     -2.670819      7.034185
  H      -1.845628     -1.285728      8.086281
  H      -4.214435     -1.725880      7.511592
  N      -5.231485     -3.682235      0.639101
  H      -5.120479     -2.671891      0.505420
  H      -6.236438     -3.869206      0.659878
  H      -4.848265     -4.161997     -0.175310
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.815039197239
  N      -2.660559     -3.543728      1.730754
  C      -2.315704     -4.307747      0.547066
  C      -2.231544     -5.766315      0.922226
  N      -3.338343     -6.087226      1.880480
  C      -4.344486     -6.913973      1.180502
  C      -5.533369     -7.068490      2.073702
  N      -5.889228     -5.763983      2.630968
  Mo     -4.442834     -4.187691      2.775310
  N      -3.044704     -4.731957      4.263673
  C      -2.072544     -5.757157      3.922761
  C      -2.776650     -6.783699      3.071209
  H      -1.688711     -6.240315      4.835609
  H      -1.199711     -5.336090      3.389182
  H      -3.599843     -7.220220      3.647076
  H      -2.098434     -7.589844      2.744629
  H      -6.380150     -7.488852      1.506478
  H      -5.298613     -7.806114      2.862353
  H      -4.606435     -6.394485      0.248432
  H      -3.911491     -7.893550      0.913643
  H      -1.368500     -3.968554      0.106015
  H      -3.060272     -4.149665     -0.244357
  H      -1.269392     -5.976324      1.405772
  H      -2.309965     -6.429392      0.047860
  C      -1.622171     -2.842531      2.331096
  C      -0.262943     -3.174943      2.100439
  C       0.779470     -2.457189      2.676470
  C       0.513501     -1.376831      3.522845
  C      -0.806047     -1.026466      3.771525
  C      -1.878537     -1.726724      3.190073
  C      -3.259263     -1.394559      3.468410
  O      -4.170761     -2.303125      3.339716
  C      -3.749244     -0.099830      3.892835
  F      -5.051481     -0.174938      4.300313
  S      -3.016967      1.370342      3.893811
  C      -7.136813     -5.799181      3.252475
  C      -7.620804     -7.000334      3.830082
  C      -8.889673     -7.090021      4.380148
  C      -9.752731     -5.986056      4.357440
  C      -9.321162     -4.802319      3.785192
  C      -8.024610     -4.674450      3.241152
  C      -7.525623     -3.426473      2.716969
  O      -6.271014     -3.137210      2.847491
  C      -8.311857     -2.446289      1.999403
  F      -9.651389     -2.744092      1.943877
  S      -7.776058     -1.081618      1.251820
  C      -2.739451     -3.934623      5.339122
  C      -1.404112     -3.748187      5.778236
  C      -1.100528     -2.820510      6.760203
  C      -2.111240     -2.049723      7.359530
  C      -3.433563     -2.292038      7.031612
  C      -3.780347     -3.269460      6.073829
  C      -5.128869     -3.742424      5.878341
  O      -5.483264     -4.387431      4.844038
  C      -6.157807     -3.652967      6.942845
  F      -7.394389     -3.875225      6.422748
  S      -6.002567     -3.445349      8.553171
  H      -0.008844     -4.027246      1.471961
  H       1.808992     -2.758820      2.473459
  H       1.325720     -0.820984      3.992130
  H      -1.033497     -0.196369      4.436325
  H      -6.971299     -7.871384      3.886690
  H      -9.204502     -8.026252      4.844867
  H     -10.745917     -6.046821      4.803447
  H      -9.974654     -3.933340      3.795358
  H      -0.595202     -4.264457      5.263673
  H      -0.056112     -2.652684      7.029607
  H      -1.858238     -1.274521      8.083088
  H      -4.226130     -1.721688      7.510971
  N      -5.239370     -3.667893      0.649626
  H      -5.125651     -2.657750      0.517456
  H      -6.245060     -3.852595      0.671350
  H      -4.865207     -4.151070     -0.171165
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.815264560279
  N      -2.666120     -3.543274      1.722552
  C      -2.320802     -4.316928      0.543876
  C      -2.215074     -5.768961      0.937159
  N      -3.332961     -6.085771      1.885136
  C      -4.335942     -6.904671      1.172296
  C      -5.531171     -7.062731      2.056399
  N      -5.884228     -5.762711      2.626111
  Mo     -4.442523     -4.185572      2.773017
  N      -3.050957     -4.725751      4.263908
  C      -2.080862     -5.757389      3.933265
  C      -2.783824     -6.784085      3.080047
  H      -1.705205     -6.238512      4.850459
  H      -1.202496     -5.341740      3.404626
  H      -3.613137     -7.214101      3.652237
  H      -2.108112     -7.594661      2.759676
  H      -6.376466     -7.474164      1.480501
  H      -5.303803     -7.809509      2.838567
  H      -4.591047     -6.376941      0.242842
  H      -3.903430     -7.883239      0.901288
  H      -1.383756     -3.965219      0.090833
  H      -3.077971     -4.177951     -0.240591
  H      -1.262821     -5.960603      1.446732
  H      -2.269213     -6.449217      0.074237
  C      -1.624201     -2.846400      2.321564
  C      -0.266187     -3.183886      2.088254
  C       0.779980     -2.472526      2.665473
  C       0.519806     -1.393985      3.515960
  C      -0.797803     -1.038853      3.767150
  C      -1.874340     -1.731921      3.184713
  C      -3.253577     -1.394820      3.465587
  O      -4.167515     -2.300911      3.336320
  C      -3.739022     -0.099514      3.893178
  F      -5.042475     -0.171774      4.298261
  S      -3.004429      1.369016      3.888501
  C      -7.132877     -5.803568      3.246997
  C      -7.614900     -7.008640      3.817315
  C      -8.882797     -7.103880      4.369055
  C      -9.747113     -6.000885      4.356098
  C      -9.317272     -4.812900      3.790772
  C      -8.022443     -4.680516      3.244294
  C      -7.525597     -3.427714      2.727724
  O      -6.270884     -3.140013      2.859807
  C      -8.312212     -2.442462      2.018271
  F      -9.651134     -2.743781      1.955134
  S      -7.778832     -1.069341      1.284389
  C      -2.746187     -3.926947      5.339240
  C      -1.410699     -3.737410      5.776223
  C      -1.107038     -2.807292      6.755994
  C      -2.118198     -2.037335      7.355592
  C      -3.440510     -2.282665      7.030000
  C      -3.787002     -3.262062      6.074138
  C      -5.134673     -3.739945      5.882360
  O      -5.487617     -4.390321      4.852442
  C      -6.163513     -3.646300      6.948230
  F      -7.400193     -3.867206      6.428606
  S      -6.005129     -3.440604      8.557700
  H      -0.015711     -4.035550      1.457594
  H       1.807899     -2.778184      2.460363
  H       1.335229     -0.843760      3.986315
  H      -1.021091     -0.210312      4.435297
  H      -6.964977     -7.879849      3.867638
  H      -9.196110     -8.043700      4.827486
  H     -10.739206     -6.066070      4.803841
  H      -9.970925     -3.944308      3.808077
  H      -0.600902     -4.252369      5.261787
  H      -0.062450     -2.637606      7.023509
  H      -1.865688     -1.260635      8.077636
  H      -4.233366     -1.712783      7.509580
  N      -5.245269     -3.651908      0.653597
  H      -5.125078     -2.642045      0.525546
  H      -6.252500     -3.828120      0.678972
  H      -4.880122     -4.133759     -0.170311
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.815469212773
  N      -2.672441     -3.541824      1.710621
  C      -2.327052     -4.327350      0.539391
  C      -2.199205     -5.772338      0.955358
  N      -3.325879     -6.085424      1.894031
  C      -4.325263     -6.897953      1.169450
  C      -5.527311     -7.058544      2.043926
  N      -5.879254     -5.762223      2.623004
  Mo     -4.441001     -4.184176      2.773042
  N      -3.056437     -4.718633      4.265219
  C      -2.088174     -5.757682      3.948501
  C      -2.788334     -6.784591      3.093041
  H      -1.724461     -6.236166      4.871785
  H      -1.201953     -5.348547      3.428111
  H      -3.623403     -7.208880      3.661333
  H      -2.114232     -7.598956      2.779325
  H      -6.370166     -7.462645      1.459319
  H      -5.307897     -7.812564      2.821305
  H      -4.574363     -6.362799      0.242487
  H      -3.892779     -7.875437      0.895075
  H      -1.400672     -3.967141      0.071252
  H      -3.096268     -4.211193     -0.238045
  H      -1.252146     -5.937597      1.482267
  H      -2.229664     -6.471892      0.106632
  C      -1.626110     -2.848540      2.306525
  C      -0.269089     -3.187452      2.067158
  C       0.780535     -2.479741      2.642353
  C       0.526139     -1.402821      3.496805
  C      -0.789656     -1.045405      3.752796
  C      -1.869880     -1.734538      3.172611
  C      -3.247142     -1.394279      3.458783
  O      -4.162758     -2.299339      3.333299
  C      -3.728001     -0.097822      3.887520
  F      -5.030627     -0.167163      4.296580
  S      -2.990149      1.368550      3.874707
  C      -7.129986     -5.807248      3.240909
  C      -7.613237     -7.015917      3.802171
  C      -8.881920     -7.115413      4.351701
  C      -9.746601     -6.012654      4.345980
  C      -9.315411     -4.820822      3.789480
  C      -8.020214     -4.684964      3.245558
  C      -7.523615     -3.427253      2.739490
  O      -6.268733     -3.143159      2.874371
  C      -8.310063     -2.434378      2.041350
  F      -9.648413     -2.738514      1.971134
  S      -7.777886     -1.054687      1.318955
  C      -2.752990     -3.920141      5.342677
  C      -1.417818     -3.729285      5.778867
  C      -1.114243     -2.799930      6.759572
  C      -2.126006     -2.032485      7.361039
  C      -3.448209     -2.280099      7.036624
  C      -3.794062     -3.258242      6.079381
  C      -5.141197     -3.740697      5.890462
  O      -5.492677     -4.395332      4.864389
  C      -6.169338     -3.644515      6.958261
  F      -7.406481     -3.863446      6.439630
  S      -6.006402     -3.446009      8.567376
  H      -0.021382     -4.037291      1.433072
  H       1.806969     -2.787074      2.432328
  H       1.344773     -0.856060      3.965605
  H      -1.009269     -0.218352      4.424059
  H      -6.964495     -7.888303      3.847676
  H      -9.196237     -8.058705      4.802215
  H     -10.739195     -6.081614      4.791969
  H      -9.968546     -3.951826      3.811286
  H      -0.606788     -4.241763      5.263893
  H      -0.069546     -2.629549      7.026131
  H      -1.874417     -1.256271      8.083881
  H      -4.241636     -1.712886      7.518643
  N      -5.250631     -3.636433      0.659078
  H      -5.124288     -2.626954      0.534030
  H      -6.259557     -3.803500      0.686490
  H      -4.893933     -4.117141     -0.167859
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.815673449249
  N      -2.678876     -3.539161      1.696102
  C      -2.334255     -4.336287      0.533034
  C      -2.186224     -5.773617      0.972865
  N      -3.318775     -6.085002      1.903660
  C      -4.314593     -6.893965      1.170234
  C      -5.522393     -7.056242      2.036460
  N      -5.875699     -5.762279      2.619850
  Mo     -4.439114     -4.184050      2.773502
  N      -3.061292     -4.712002      4.265789
  C      -2.094365     -5.758635      3.964530
  C      -2.790511     -6.785095      3.105697
  H      -1.745370     -6.234788      4.894615
  H      -1.198694     -5.356572      3.455109
  H      -3.630352     -7.206157      3.669628
  H      -2.116629     -7.601638      2.797411
  H      -6.362128     -7.456288      1.444552
  H      -5.309792     -7.814238      2.811791
  H      -4.559745     -6.353805      0.245068
  H      -3.881441     -7.870455      0.894041
  H      -1.418293     -3.970389      0.049006
  H      -3.113847     -4.243608     -0.237617
  H      -1.242176     -5.908572      1.512400
  H      -2.195188     -6.491512      0.138807
  C      -1.627402     -2.850909      2.289657
  C      -0.271498     -3.188326      2.041015
  C       0.781420     -2.485717      2.616003
  C       0.533058     -1.414297      3.479403
  C      -0.780961     -1.056281      3.742341
  C      -1.864634     -1.740139      3.162200
  C      -3.239556     -1.396574      3.454007
  O      -4.157615     -2.299492      3.331724
  C      -3.714970     -0.098375      3.883656
  F      -5.015664     -0.163742      4.299467
  S      -2.971830      1.364966      3.864534
  C      -7.128230     -5.810258      3.234405
  C      -7.613158     -7.022249      3.787170
  C      -8.882380     -7.124839      4.334869
  C      -9.746671     -6.021718      4.336504
  C      -9.313975     -4.826549      3.788348
  C      -8.018474     -4.688036      3.245935
  C      -7.520879     -3.425850      2.750580
  O      -6.266014     -3.146027      2.889221
  C      -8.304835     -2.425760      2.059981
  F      -9.642722     -2.730775      1.979963
  S      -7.771299     -1.038907      1.352787
  C      -2.760271     -3.913145      5.345819
  C      -1.425688     -3.717219      5.779753
  C      -1.123570     -2.787185      6.760593
  C      -2.137173     -2.024086      7.363748
  C      -3.458973     -2.277183      7.041338
  C      -3.802779     -3.256202      6.084437
  C      -5.149409     -3.745467      5.899611
  O      -5.499477     -4.403371      4.876857
  C      -6.176364     -3.650442      6.970090
  F      -7.414426     -3.863463      6.451719
  S      -6.009415     -3.464856      8.579844
  H      -0.026249     -4.032619      1.398818
  H       1.806380     -2.792756      2.398397
  H       1.355011     -0.872394      3.947988
  H      -0.996980     -0.233217      4.419668
  H      -6.965994     -7.896032      3.827994
  H      -9.197937     -8.071082      4.778274
  H     -10.739429     -6.093627      4.781617
  H      -9.965858     -3.956835      3.815550
  H      -0.612516     -4.225906      5.264444
  H      -0.078940     -2.613637      7.025334
  H      -1.887902     -1.247002      8.086451
  H      -4.253734     -1.713747      7.525532
  N      -5.254933     -3.620160      0.664562
  H      -5.122337     -2.610977      0.543138
  H      -6.265824     -3.776631      0.692202
  H      -4.905939     -4.098567     -0.166643
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.815870849171
  N      -2.683988     -3.537364      1.680761
  C      -2.341648     -4.345798      0.525968
  C      -2.175556     -5.774158      0.989665
  N      -3.311810     -6.085328      1.914173
  C      -4.304462     -6.893697      1.175407
  C      -5.516559     -7.056182      2.035536
  N      -5.873115     -5.762750      2.618085
  Mo     -4.436380     -4.185660      2.774259
  N      -3.064175     -4.706582      4.266997
  C      -2.098606     -5.760650      3.980937
  C      -2.790283     -6.786228      3.118268
  H      -1.765509     -6.234844      4.917839
  H      -1.192974     -5.366189      3.483466
  H      -3.633492     -7.207059      3.677433
  H      -2.114900     -7.603070      2.813917
  H      -6.353116     -7.455442      1.438536
  H      -5.308868     -7.814578      2.811699
  H      -4.547037     -6.352044      0.250451
  H      -3.870158     -7.869745      0.899907
  H      -1.435180     -3.978318      0.025537
  H      -3.130298     -4.276409     -0.237396
  H      -1.234891     -5.878395      1.541054
  H      -2.165474     -6.508116      0.169534
  C      -1.627624     -2.851974      2.270454
  C      -0.272646     -3.183202      2.008864
  C       0.782806     -2.483163      2.581924
  C       0.539529     -1.418889      3.455804
  C      -0.773152     -1.063959      3.728511
  C      -1.859428     -1.745254      3.149857
  C      -3.231823     -1.400410      3.449457
  O      -4.152659     -2.300748      3.330346
  C      -3.702090     -0.100891      3.881181
  F      -5.000313     -0.162548      4.304346
  S      -2.954321      1.360213      3.857741
  C      -7.127770     -5.811763      3.228502
  C      -7.615748     -7.025861      3.774592
  C      -8.886653     -7.129477      4.318060
  C      -9.750230     -6.025738      4.322041
  C      -9.314687     -4.828695      3.780650
  C      -8.017233     -4.689017      3.243076
  C      -7.516865     -3.423758      2.758163
  O      -6.262359     -3.148217      2.903165
  C      -8.297914     -2.416537      2.074229
  F      -9.635243     -2.722260      1.985380
  S      -7.762734     -1.022856      1.382626
  C      -2.766548     -3.907629      5.350358
  C      -1.433117     -3.706922      5.783239
  C      -1.133446     -2.777721      6.766136
  C      -2.149485     -2.020676      7.371801
  C      -3.470632     -2.279891      7.050527
  C      -3.811115     -3.257602      6.091487
  C      -5.157469     -3.752715      5.910210
  O      -5.507582     -4.411673      4.889923
  C      -6.181585     -3.660183      6.984681
  F      -7.421641     -3.865729      6.468377
  S      -6.008119     -3.489350      8.595197
  H      -0.028773     -4.019509      1.356184
  H       1.806621     -2.786420      2.353785
  H       1.364249     -0.880047      3.923003
  H      -0.986379     -0.246050      4.412884
  H      -6.970544     -7.901059      3.813696
  H      -9.204476     -8.077454      4.756132
  H     -10.744374     -6.099178      4.763798
  H      -9.965491     -3.958136      3.809166
  H      -0.617463     -4.211377      5.267688
  H      -0.089126     -2.601125      7.030035
  H      -1.903405     -1.243948      8.096007
  H      -4.267491     -1.722582      7.538507
  N      -5.258137     -3.605159      0.670160
  H      -5.118105     -2.596403      0.552723
  H      -6.271123     -3.749607      0.697311
  H      -4.916381     -4.080263     -0.166573
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.816045712366
  N      -2.687508     -3.536898      1.667331
  C      -2.349279     -4.356464      0.519573
  C      -2.165826     -5.774607      1.005403
  N      -3.305772     -6.086297      1.923939
  C      -4.295327     -6.894810      1.180905
  C      -5.511188     -7.056475      2.035846
  N      -5.871587     -5.762624      2.615627
  Mo     -4.433662     -4.188099      2.774205
  N      -3.066719     -4.703255      4.269099
  C      -2.102496     -5.763354      3.996276
  C      -2.789728     -6.788118      3.129734
  H      -1.783365     -6.235776      4.938967
  H      -1.188384     -5.375790      3.509152
  H      -3.635201     -7.210930      3.683790
  H      -2.111574     -7.603816      2.828052
  H      -6.344843     -7.456092      1.434988
  H      -5.307297     -7.813889      2.813858
  H      -4.534089     -6.353903      0.254544
  H      -3.860012     -7.871158      0.908044
  H      -1.452104     -3.988822      0.002745
  H      -3.147153     -4.309014     -0.234969
  H      -1.229873     -5.850846      1.569249
  H      -2.137783     -6.521666      0.197524
  C      -1.626965     -2.853290      2.252377
  C      -0.273188     -3.177409      1.976380
  C       0.784875     -2.480087      2.547869
  C       0.546654     -1.424551      3.433720
  C      -0.764708     -1.073783      3.717763
  C      -1.853659     -1.752170      3.140316
  C      -3.223519     -1.406292      3.448530
  O      -4.148154     -2.302544      3.330204
  C      -3.688562     -0.106103      3.884938
  F      -4.984338     -0.164788      4.314624
  S      -2.936645      1.353444      3.862882
  C      -7.127994     -5.812720      3.222416
  C      -7.618126     -7.028783      3.762850
  C      -8.890473     -7.133285      4.302559
  C      -9.753360     -6.029063      4.308222
  C      -9.315809     -4.830352      3.772611
  C      -8.016610     -4.689440      3.239010
  C      -7.512851     -3.421833      2.763963
  O      -6.258797     -3.149798      2.916107
  C      -8.290365     -2.408120      2.084548
  F      -9.626904     -2.714346      1.985065
  S      -7.753052     -1.005978      1.413084
  C      -2.773048     -3.902494      5.354301
  C      -1.440760     -3.694597      5.785040
  C      -1.144305     -2.763979      6.768151
  C      -2.163292     -2.012853      7.375236
  C      -3.483651     -2.280119      7.055961
  C      -3.819962     -3.259287      6.097275
  C      -5.165929     -3.760728      5.920480
  O      -5.517231     -4.419940      4.902593
  C      -6.186335     -3.672390      7.000045
  F      -7.429243     -3.864743      6.485807
  S      -6.005874     -3.519790      8.611681
  H      -0.030941     -4.004759      1.312143
  H       1.807481     -2.778551      2.308210
  H       1.373995     -0.888913      3.899933
  H      -0.974778     -0.261787      4.409986
  H      -6.974057     -7.904755      3.800496
  H      -9.209782     -8.082677      4.736497
  H     -10.748749     -6.103642      4.747025
  H      -9.965955     -3.959396      3.802608
  H      -0.622778     -4.195389      5.269564
  H      -0.100442     -2.582454      7.030511
  H      -1.920865     -1.234974      8.099464
  H      -4.282858     -1.728219      7.546184
  N      -5.261297     -3.589375      0.675625
  H      -5.111548     -2.581331      0.563495
  H      -6.276286     -3.720890      0.702314
  H      -4.926960     -4.059992     -0.167102
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.816197549929
  N      -2.689253     -3.538840      1.657080
  C      -2.357303     -4.369269      0.514547
  C      -2.157397     -5.776990      1.019559
  N      -3.300396     -6.088886      1.933624
  C      -4.286804     -6.898770      1.187891
  C      -5.505873     -7.057759      2.038622
  N      -5.869722     -5.762121      2.613754
  Mo     -4.430557     -4.191256      2.773483
  N      -3.069347     -4.701425      4.272731
  C      -2.105808     -5.765247      4.010729
  C      -2.787907     -6.790421      3.141173
  H      -1.796931     -6.235579      4.957923
  H      -1.185808     -5.382677      3.530942
  H      -3.634127     -7.217429      3.690588
  H      -2.105454     -7.603359      2.841332
  H      -6.337280     -7.458797      1.435659
  H      -5.304757     -7.812612      2.819655
  H      -4.520895     -6.361307      0.258421
  H      -3.850592     -7.876228      0.920101
  H      -1.469477     -4.002481     -0.018821
  H      -3.165627     -4.341029     -0.228707
  H      -1.224700     -5.829233      1.591769
  H      -2.114507     -6.534253      0.221873
  C      -1.625799     -2.854026      2.234829
  C      -0.273470     -3.169979      1.942563
  C       0.787356     -2.473384      2.510024
  C       0.554112     -1.426073      3.406795
  C      -0.755845     -1.081013      3.704189
  C      -1.847765     -1.758307      3.130743
  C      -3.215131     -1.412720      3.449736
  O      -4.144043     -2.304293      3.330522
  C      -3.675127     -0.113434      3.895352
  F      -4.968784     -0.171207      4.330508
  S      -2.920843      1.345666      3.879778
  C      -7.128460     -5.813118      3.216479
  C      -7.620611     -7.030373      3.752781
  C      -8.895144     -7.135564      4.287217
  C      -9.757831     -6.031355      4.291234
  C      -9.318061     -4.831520      3.760233
  C      -8.016434     -4.689576      3.232568
  C      -7.508856     -3.420254      2.766853
  O      -6.255513     -3.151004      2.927912
  C      -8.283001     -2.400711      2.091421
  F      -9.618294     -2.708760      1.979932
  S      -7.743996     -0.990170      1.440240
  C      -2.779861     -3.898332      5.359082
  C      -1.448612     -3.683719      5.788117
  C      -1.155381     -2.752148      6.771842
  C      -2.177166     -2.007294      7.381112
  C      -3.496691     -2.282232      7.063681
  C      -3.828697     -3.261489      6.103925
  C      -5.174256     -3.767460      5.930979
  O      -5.527951     -4.426219      4.915646
  C      -6.190359     -3.681280      7.016150
  F      -7.436581     -3.858929      6.505105
  S      -6.000884     -3.547484      8.628357
  H      -0.033272     -3.989408      1.268122
  H       1.808629     -2.765997      2.257763
  H       1.383929     -0.891912      3.870291
  H      -0.962361     -0.274341      4.403543
  H      -6.977060     -7.906539      3.791160
  H      -9.215876     -8.085870      4.718099
  H     -10.755232     -6.106674      4.725383
  H      -9.968281     -3.960555      3.789166
  H      -0.628723     -4.181297      5.272536
  H      -0.112028     -2.566012      7.032999
  H      -1.938189     -1.229232      8.106301
  H      -4.298312     -1.736259      7.556772
  N      -5.263992     -3.572460      0.680845
  H      -5.100912     -2.565632      0.576366
  H      -6.280929     -3.689182      0.707325
  H      -4.937657     -4.036921     -0.169061
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.816332165499
  N      -2.690369     -3.542785      1.650361
  C      -2.365662     -4.383046      0.511113
  C      -2.149866     -5.781231      1.031575
  N      -3.295368     -6.093167      1.942396
  C      -4.278440     -6.905409      1.195205
  C      -5.500796     -7.059852      2.041808
  N      -5.867912     -5.761491      2.610579
  Mo     -4.427780     -4.194479      2.771744
  N      -3.072917     -4.700272      4.276998
  C      -2.108041     -5.764312      4.022552
  C      -2.784399     -6.792504      3.152000
  H      -1.803247     -6.231528      4.972629
  H      -1.186051     -5.383326      3.545284
  H      -3.629901     -7.224750      3.698270
  H      -2.096719     -7.601688      2.853740
  H      -6.330182     -7.463435      1.437918
  H      -5.302095     -7.810722      2.827085
  H      -4.506786     -6.373780      0.261064
  H      -3.841719     -7.884826      0.934916
  H      -1.487436     -4.016132     -0.037866
  H      -3.185036     -4.371710     -0.219311
  H      -1.220104     -5.813662      1.610237
  H      -2.093664     -6.546911      0.242695
  C      -1.624906     -2.855670      2.219667
  C      -0.274345     -3.165225      1.911764
  C       0.789800     -2.469528      2.474474
  C       0.562070     -1.429492      3.380846
  C      -0.746138     -1.089394      3.691711
  C      -1.841742     -1.765121      3.123356
  C      -3.206675     -1.419709      3.453672
  O      -4.139932     -2.306502      3.332371
  C      -3.661500     -0.122565      3.911711
  F      -4.953804     -0.180926      4.350794
  S      -2.905435      1.336226      3.907559
  C      -7.129298     -5.813783      3.209133
  C      -7.623148     -7.032007      3.741765
  C      -8.899873     -7.138366      4.270975
  C      -9.762559     -6.034464      4.273437
  C      -9.320621     -4.833318      3.747182
  C      -8.016878     -4.690130      3.225128
  C      -7.505595     -3.418869      2.769525
  O      -6.252727     -3.152835      2.938182
  C      -8.276610     -2.392308      2.100410
  F      -9.610622     -2.701740      1.975957
  S      -7.736010     -0.972296      1.472323
  C      -2.787491     -3.893802      5.363148
  C      -1.456816     -3.670526      5.788904
  C      -1.166768     -2.736398      6.771475
  C      -2.191390     -1.997658      7.382852
  C      -3.510043     -2.281650      7.068934
  C      -3.837893     -3.263064      6.110111
  C      -5.182890     -3.773753      5.941308
  O      -5.539373     -4.432131      4.928786
  C      -6.195320     -3.689559      7.032185
  F      -7.444768     -3.846087      6.523007
  S      -5.997166     -3.581661      8.644923
  H      -0.037069     -3.978672      1.229275
  H       1.809410     -2.757415      2.210319
  H       1.394495     -0.896574      3.841102
  H      -0.948267     -0.287130      4.397296
  H      -6.979790     -7.908112      3.781321
  H      -9.221689     -8.089704      4.698748
  H     -10.761940     -6.110549      4.702923
  H      -9.971033     -3.962484      3.775663
  H      -0.635358     -4.164544      5.272384
  H      -0.123888     -2.543771      7.029851
  H      -1.955625     -1.218053      8.107422
  H      -4.313852     -1.740467      7.563721
  N      -5.265729     -3.553873      0.685468
  H      -5.086591     -2.548833      0.591117
  H      -6.284302     -3.655704      0.711158
  H      -4.946585     -4.010807     -0.170896
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.816451523895
  N      -2.690838     -3.548997      1.646545
  C      -2.373734     -4.396968      0.508900
  C      -2.144032     -5.787407      1.040708
  N      -3.290451     -6.099084      1.950314
  C      -4.270456     -6.914551      1.203363
  C      -5.495387     -7.063468      2.046920
  N      -5.865449     -5.761528      2.607463
  Mo     -4.424893     -4.197718      2.768892
  N      -3.077675     -4.698869      4.281564
  C      -2.109283     -5.760235      4.031910
  C      -2.779199     -6.793970      3.162448
  H      -1.803100     -6.223398      4.983480
  H      -1.188654     -5.377708      3.553091
  H      -3.622990     -7.231470      3.707219
  H      -2.085937     -7.599091      2.866213
  H      -6.323193     -7.471209      1.443876
  H      -5.297969     -7.808740      2.837691
  H      -4.494071     -6.389644      0.264228
  H      -3.833509     -7.896204      0.951380
  H      -1.504928     -4.029017     -0.054146
  H      -3.204194     -4.399728     -0.208135
  H      -1.215012     -5.804325      1.621246
  H      -2.077754     -6.559571      0.258871
  C      -1.624256     -2.857615      2.205952
  C      -0.275447     -3.161752      1.883466
  C       0.792052     -2.465464      2.439288
  C       0.569678     -1.430279      3.352248
  C      -0.736612     -1.094812      3.676006
  C      -1.836208     -1.770331      3.115130
  C      -3.198942     -1.425696      3.456903
  O      -4.135863     -2.308657      3.333293
  C      -3.649354     -0.131835      3.928955
  F      -4.941065     -0.192661      4.370716
  S      -2.893009      1.327022      3.938631
  C      -7.129906     -5.814801      3.201656
  C      -7.625845     -7.033458      3.731193
  C      -8.904969     -7.141038      4.254818
  C      -9.767794     -6.037622      4.255091
  C      -9.323226     -4.835364      3.733232
  C      -8.017427     -4.691201      3.217082
  C      -7.502697     -3.417921      2.771370
  O      -6.250246     -3.155731      2.946676
  C      -8.270339     -2.384101      2.109101
  F      -9.603169     -2.693969      1.971219
  S      -7.727432     -0.955473      1.503221
  C      -2.795918     -3.889519      5.367606
  C      -1.465422     -3.658369      5.790012
  C      -1.177879     -2.723678      6.772894
  C      -2.204911     -1.992405      7.388907
  C      -3.522683     -2.284186      7.078312
  C      -3.847177     -3.264768      6.117582
  C      -5.191884     -3.777927      5.951616
  O      -5.551397     -4.436467      4.942549
  C      -6.201547     -3.691979      7.047493
  F      -7.453924     -3.823213      6.539627
  S      -5.994235     -3.613582      8.659938
  H      -0.041418     -3.971690      1.195847
  H       1.809872     -2.749386      2.164153
  H       1.404491     -0.896898      3.807647
  H      -0.934134     -0.295168      4.385758
  H      -6.982925     -7.909648      3.772843
  H      -9.227985     -8.093330      4.679526
  H     -10.769297     -6.114249      4.679518
  H      -9.973763     -3.964613      3.760975
  H      -0.642843     -4.147793      5.270907
  H      -0.135398     -2.525210      7.028479
  H      -1.971731     -1.213253      8.114791
  H      -4.328419     -1.749070      7.576792
  N      -5.266019     -3.534532      0.688660
  H      -5.068605     -2.531875      0.607673
  H      -6.285957     -3.621098      0.712568
  H      -4.952876     -3.982455     -0.174517
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.816574965203
  N      -2.691812     -3.556691      1.645019
  C      -2.380509     -4.410676      0.508893
  C      -2.136878     -5.794681      1.049997
  N      -3.284741     -6.105895      1.957639
  C      -4.262030     -6.921767      1.208881
  C      -5.489923     -7.067058      2.048576
  N      -5.862746     -5.762966      2.603363
  Mo     -4.422099     -4.200602      2.765843
  N      -3.084046     -4.697415      4.286659
  C      -2.111111     -5.755317      4.040411
  C      -2.775147     -6.795818      3.173198
  H      -1.800480     -6.213836      4.992690
  H      -1.193497     -5.370013      3.557896
  H      -3.618599     -7.235246      3.717137
  H      -2.078096     -7.599003      2.880933
  H      -6.315898     -7.478061      1.445421
  H      -5.293961     -7.808392      2.843357
  H      -4.480796     -6.399413      0.266878
  H      -3.825839     -7.905150      0.961886
  H      -1.521400     -4.039148     -0.066473
  H      -3.221385     -4.428004     -0.195467
  H      -1.210636     -5.798725      1.635012
  H      -2.059227     -6.573246      0.275425
  C      -1.624096     -2.860932      2.194732
  C      -0.277073     -3.161602      1.859824
  C       0.793954     -2.464953      2.408380
  C       0.577082     -1.432560      3.325598
  C      -0.727129     -1.099944      3.660297
  C      -1.830909     -1.775120      3.107440
  C      -3.191584     -1.430615      3.458900
  O      -4.130875     -2.311344      3.334094
  C      -3.638146     -0.139925      3.942969
  F      -4.930378     -0.202985      4.385223
  S      -2.881184      1.318316      3.966323
  C      -7.130118     -5.817706      3.193201
  C      -7.629035     -7.037475      3.717167
  C      -8.910388     -7.146882      4.235498
  C      -9.772884     -6.043560      4.236714
  C      -9.324911     -4.839333      3.721764
  C      -8.017415     -4.693925      3.211141
  C      -7.499615     -3.417911      2.777106
  O      -6.246931     -3.161312      2.955381
  C      -8.264655     -2.374272      2.126999
  F      -9.596973     -2.682203      1.978441
  S      -7.719130     -0.937250      1.543584
  C      -2.804848     -3.884945      5.371866
  C      -1.473968     -3.644788      5.788850
  C      -1.187950     -2.708645      6.770623
  C      -2.216910     -1.984428      7.391739
  C      -3.533918     -2.284269      7.086105
  C      -3.856299     -3.265497      6.125231
  C      -5.201042     -3.781036      5.962795
  O      -5.563304     -4.441897      4.958579
  C      -6.209516     -3.690504      7.062709
  F      -7.464066     -3.786175      6.553923
  S      -5.995342     -3.650381      8.674425
  H      -0.046811     -3.969872      1.169056
  H       1.809856     -2.746675      2.124051
  H       1.414228     -0.898289      3.775660
  H      -0.919850     -0.301153      4.372337
  H      -6.987419     -7.914523      3.758816
  H      -9.235146     -8.100995      4.654733
  H     -10.776369     -6.121122      4.656223
  H      -9.975044     -3.968313      3.751059
  H      -0.650900     -4.128810      5.265466
  H      -0.145714     -2.503182      7.021686
  H      -1.985498     -1.204721      8.117557
  H      -4.340910     -1.754163      7.587966
  N      -5.265575     -3.515960      0.691329
  H      -5.050736     -2.516003      0.625289
  H      -6.286447     -3.589659      0.712080
  H      -4.956022     -3.955396     -0.176659
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.816754072562
  N      -2.690836     -3.566679      1.646438
  C      -2.385592     -4.421245      0.508896
  C      -2.134554     -5.802649      1.052622
  N      -3.279560     -6.114089      1.962471
  C      -4.255572     -6.932262      1.215789
  C      -5.483931     -7.073874      2.055002
  N      -5.860100     -5.766618      2.600314
  Mo     -4.418661     -4.204197      2.761098
  N      -3.092413     -4.696626      4.291631
  C      -2.112056     -5.747851      4.045472
  C      -2.768849     -6.796589      3.181525
  H      -1.792711     -6.201678      4.996992
  H      -1.200189     -5.356425      3.556999
  H      -3.611019     -7.238106      3.725951
  H      -2.067480     -7.597466      2.893784
  H      -6.308653     -7.491581      1.454890
  H      -5.286550     -7.808515      2.855726
  H      -4.473411     -6.412511      0.271897
  H      -3.820248     -7.917130      0.972807
  H      -1.534661     -4.047063     -0.076520
  H      -3.234378     -4.448604     -0.184770
  H      -1.205356     -5.800692      1.632962
  H      -2.054325     -6.582942      0.279996
  C      -1.622845     -2.864397      2.185962
  C      -0.277287     -3.161536      1.840619
  C       0.796474     -2.463649      2.381871
  C       0.583769     -1.432862      3.301736
  C      -0.718701     -1.103126      3.645511
  C      -1.826026     -1.778859      3.100483
  C      -3.185261     -1.435131      3.459411
  O      -4.126005     -2.314482      3.331956
  C      -3.629460     -0.148077      3.954876
  F      -4.923056     -0.214484      4.395711
  S      -2.872810      1.309639      3.994700
  C      -7.130040     -5.821864      3.185820
  C      -7.632295     -7.042460      3.704501
  C      -8.915700     -7.153328      4.217960
  C      -9.777616     -6.049861      4.220491
  C      -9.326002     -4.843928      3.711919
  C      -8.017104     -4.697844      3.206120
  C      -7.496219     -3.419573      2.782251
  O      -6.243252     -3.169307      2.962247
  C      -8.258000     -2.366875      2.142579
  F      -9.590145     -2.671034      1.984356
  S      -7.708215     -0.923594      1.578248
  C      -2.814831     -3.881701      5.376480
  C      -1.483148     -3.633008      5.787004
  C      -1.197330     -2.696952      6.768649
  C      -2.227399     -1.980820      7.397386
  C      -3.543784     -2.287671      7.097127
  C      -3.865452     -3.267179      6.134193
  C      -5.211516     -3.781293      5.974833
  O      -5.577677     -4.446255      4.977486
  C      -6.219984     -3.678848      7.077444
  F      -7.475695     -3.724477      6.566493
  S      -6.000637     -3.686480      8.687350
  H      -0.050426     -3.969528      1.148451
  H       1.810769     -2.743443      2.090042
  H       1.422442     -0.896725      3.746725
  H      -0.907409     -0.304484      4.358777
  H      -6.992396     -7.920740      3.745856
  H      -9.242388     -8.109129      4.631807
  H     -10.782906     -6.127896      4.635500
  H      -9.975495     -3.972528      3.743037
  H      -0.660392     -4.110899      5.257549
  H      -0.155178     -2.485154      7.014765
  H      -1.996802     -1.202111      8.124518
  H      -4.351519     -1.763879      7.604709
  N      -5.263338     -3.496898      0.691051
  H      -5.029976     -2.500174      0.645959
  H      -6.284991     -3.557119      0.705972
  H      -4.954414     -3.924608     -0.183020
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.817059212548
  N      -2.689176     -3.578727      1.652509
  C      -2.385233     -4.427062      0.511550
  C      -2.131899     -5.811110      1.049473
  N      -3.273896     -6.122601      1.961339
  C      -4.250269     -6.939917      1.215672
  C      -5.478098     -7.081424      2.055210
  N      -5.857043     -5.773647      2.595738
  Mo     -4.415386     -4.206258      2.753320
  N      -3.105188     -4.696273      4.295708
  C      -2.115065     -5.738515      4.044831
  C      -2.764867     -6.796487      3.185069
  H      -1.781945     -6.187938      4.993560
  H      -1.212010     -5.337569      3.547678
  H      -3.608215     -7.234563      3.730757
  H      -2.061866     -7.598547      2.905432
  H      -6.301751     -7.504732      1.457559
  H      -5.278196     -7.812508      2.858880
  H      -4.469267     -6.416417      0.273896
  H      -3.816971     -7.925152      0.970573
  H      -1.540306     -4.046057     -0.077795
  H      -3.238258     -4.461469     -0.176512
  H      -1.201750     -5.816443      1.628338
  H      -2.053136     -6.588681      0.273855
  C      -1.621222     -2.869689      2.184389
  C      -0.276526     -3.168380      1.836611
  C       0.799294     -2.469733      2.371992
  C       0.588934     -1.435402      3.288500
  C      -0.712439     -1.104026      3.634138
  C      -1.822428     -1.780318      3.095415
  C      -3.181442     -1.435931      3.454610
  O      -4.120872     -2.316895      3.324294
  C      -3.625703     -0.151150      3.954155
  F      -4.923245     -0.219261      4.387452
  S      -2.868757      1.305175      4.008946
  C      -7.128045     -5.830447      3.178763
  C      -7.633211     -7.053136      3.689747
  C      -8.917162     -7.166624      4.201803
  C      -9.778084     -6.062630      4.212247
  C      -9.323473     -4.853739      3.712254
  C      -8.014950     -4.706299      3.207344
  C      -7.492374     -3.425278      2.793370
  O      -6.237988     -3.183345      2.967746
  C      -8.252648     -2.361760      2.169874
  F      -9.586305     -2.658073      2.010975
  S      -7.698003     -0.914592      1.618808
  C      -2.826469     -3.879973      5.380226
  C      -1.492987     -3.624919      5.782798
  C      -1.204257     -2.689009      6.763117
  C      -2.233344     -1.978277      7.400046
  C      -3.549742     -2.289376      7.106527
  C      -3.874219     -3.267257      6.142664
  C      -5.223541     -3.775079      5.987484
  O      -5.594844     -4.449817      5.001967
  C      -6.234669     -3.647513      7.089785
  F      -7.487557     -3.618013      6.573273
  S      -6.016655     -3.715987      8.696139
  H      -0.053266     -3.980776      1.148337
  H       1.812632     -2.751844      2.079171
  H       1.428243     -0.896949      3.729484
  H      -0.898290     -0.302119      4.344670
  H      -6.995693     -7.933384      3.725999
  H      -9.245350     -8.125296      4.607769
  H     -10.783897     -6.141877      4.625624
  H      -9.971849     -3.981795      3.749950
  H      -0.672394     -4.097782      5.245604
  H      -0.161704     -2.472305      7.003153
  H      -2.000922     -1.200256      8.127281
  H      -4.356577     -1.770015      7.620496
  N      -5.261252     -3.478852      0.686483
  H      -5.012968     -2.485264      0.667870
  H      -6.283178     -3.530428      0.692351
  H      -4.947584     -3.894224     -0.190899
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.817478135371
  N      -2.685767     -3.589526      1.658600
  C      -2.379464     -4.425706      0.512766
  C      -2.131035     -5.817566      1.037840
  N      -3.268750     -6.129330      1.952895
  C      -4.247534     -6.945693      1.209842
  C      -5.472462     -7.089935      2.052531
  N      -5.853893     -5.783250      2.591111
  Mo     -4.411748     -4.207045      2.742144
  N      -3.121237     -4.696887      4.296532
  C      -2.120826     -5.730110      4.039255
  C      -2.762556     -6.794910      3.181134
  H      -1.776596     -6.177377      4.984939
  H      -1.225352     -5.318365      3.537229
  H      -3.608387     -7.228087      3.727077
  H      -2.058518     -7.599120      2.911054
  H      -6.295547     -7.518289      1.457471
  H      -5.268566     -7.819654      2.856883
  H      -4.472591     -6.415478      0.273122
  H      -3.815852     -7.929923      0.958350
  H      -1.537415     -4.037345     -0.075442
  H      -3.232227     -4.461875     -0.175957
  H      -1.196037     -5.840568      1.608681
  H      -2.062694     -6.586761      0.252961
  C      -1.617884     -2.874722      2.187992
  C      -0.272947     -3.177742      1.846331
  C       0.802969     -2.479297      2.380797
  C       0.591654     -1.439159      3.290809
  C      -0.709952     -1.103375      3.630413
  C      -1.820163     -1.779939      3.092447
  C      -3.180379     -1.433915      3.443701
  O      -4.116391     -2.318267      3.309480
  C      -3.626945     -0.149273      3.938899
  F      -4.929134     -0.216678      4.361901
  S      -2.868933      1.305560      4.002258
  C      -7.123750     -5.841730      3.174647
  C      -7.630214     -7.066997      3.678911
  C      -8.912656     -7.182803      4.194470
  C      -9.772139     -6.077916      4.217104
  C      -9.316379     -4.866039      3.724342
  C      -8.010240     -4.717516      3.214884
  C      -7.486911     -3.434528      2.807083
  O      -6.230444     -3.201746      2.971625
  C      -8.246880     -2.361741      2.199375
  F      -9.583088     -2.648741      2.048429
  S      -7.687781     -0.914416      1.651422
  C      -2.839685     -3.881427      5.382644
  C      -1.504165     -3.623867      5.777962
  C      -1.209899     -2.688572      6.756785
  C      -2.235852     -1.979646      7.400921
  C      -3.552972     -2.291498      7.113611
  C      -3.883011     -3.267680      6.149797
  C      -5.237839     -3.764238      6.000848
  O      -5.616694     -4.452883      5.032132
  C      -6.252808     -3.599731      7.099712
  F      -7.495378     -3.475434      6.575108
  S      -6.045946     -3.735604      8.700904
  H      -0.051634     -3.996306      1.164789
  H       1.816597     -2.766042      2.093688
  H       1.430223     -0.899372      3.731556
  H      -0.895824     -0.297330      4.336444
  H      -6.995135     -7.949345      3.706629
  H      -9.241379     -8.144303      4.593316
  H     -10.776725     -6.158466      4.633072
  H      -9.963242     -3.993448      3.771192
  H      -0.686624     -4.094560      5.234439
  H      -0.166432     -2.470653      6.991582
  H      -1.999592     -1.202624      8.127931
  H      -4.357605     -1.774875      7.634246
  N      -5.260255     -3.463141      0.676338
  H      -5.003800     -2.471836      0.686475
  H      -6.282221     -3.509573      0.670933
  H      -4.937228     -3.865786     -0.203948
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.818025656444
  N      -2.681780     -3.597506      1.660077
  C      -2.369810     -4.422793      0.512150
  C      -2.125953     -5.822379      1.025414
  N      -3.262920     -6.133141      1.940446
  C      -4.244355     -6.946548      1.197445
  C      -5.466831     -7.096223      2.042194
  N      -5.849888     -5.793111      2.584655
  Mo     -4.407496     -4.206103      2.728509
  N      -3.140580     -4.697401      4.294807
  C      -2.132238     -5.725737      4.035008
  C      -2.764662     -6.793025      3.173592
  H      -1.786569     -6.173513      4.979937
  H      -1.238856     -5.305518      3.536500
  H      -3.615483     -7.220858      3.716054
  H      -2.059668     -7.600035      2.914743
  H      -6.289102     -7.525453      1.446208
  H      -5.260998     -7.829310      2.843341
  H      -4.475920     -6.406820      0.267650
  H      -3.813639     -7.928606      0.936684
  H      -1.529905     -4.026931     -0.073937
  H      -3.221039     -4.461301     -0.179723
  H      -1.189730     -5.865331      1.593280
  H      -2.067700     -6.583115      0.231525
  C      -1.613217     -2.879087      2.191278
  C      -0.268055     -3.187393      1.858873
  C       0.807100     -2.490284      2.395891
  C       0.593786     -1.444282      3.299141
  C      -0.708623     -1.102398      3.628990
  C      -1.817476     -1.778853      3.087928
  C      -3.179442     -1.430011      3.427138
  O      -4.111032     -2.318667      3.290097
  C      -3.628643     -0.143430      3.911106
  F      -4.934491     -0.206912      4.325000
  S      -2.867479      1.309865      3.974216
  C      -7.116889     -5.854561      3.171329
  C      -7.623003     -7.083639      3.667939
  C      -8.902063     -7.201956      4.191263
  C      -9.759382     -6.095840      4.231229
  C      -9.304336     -4.880345      3.746163
  C      -8.002297     -4.730261      3.227453
  C      -7.478259     -3.445532      2.825348
  O      -6.218731     -3.223756      2.976915
  C      -8.238153     -2.363002      2.235645
  F      -9.577812     -2.639248      2.099907
  S      -7.675307     -0.916668      1.687886
  C      -2.856151     -3.883793      5.384278
  C      -1.518989     -3.626046      5.773468
  C      -1.218073     -2.691851      6.751385
  C      -2.239608     -1.983090      7.402113
  C      -3.557907     -2.294143      7.120158
  C      -3.894476     -3.267691      6.156137
  C      -5.256174     -3.751303      6.017328
  O      -5.645478     -4.458148      5.071421
  C      -6.274226     -3.541003      7.110699
  F      -7.498345     -3.321909      6.576537
  S      -6.086837     -3.739781      8.705533
  H      -0.047935     -4.011092      1.183150
  H       1.821501     -2.782265      2.117038
  H       1.431464     -0.904708      3.741831
  H      -0.896132     -0.292256      4.330039
  H      -6.990406     -7.968067      3.682913
  H      -9.230437     -8.166705      4.582574
  H     -10.761108     -6.178470      4.653568
  H      -9.949022     -4.006952      3.805527
  H      -0.704126     -4.096352      5.225865
  H      -0.173322     -2.475613      6.981843
  H      -1.998841     -1.208013      8.129663
  H      -4.359899     -1.780753      7.648605
  N      -5.261152     -3.449700      0.663008
  H      -5.003876     -2.459347      0.697659
  H      -6.283037     -3.493964      0.646193
  H      -4.927251     -3.841989     -0.218385
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.818845007114
  N      -2.676298     -3.600002      1.652510
  C      -2.357166     -4.418119      0.506693
  C      -2.116601     -5.823293      1.012917
  N      -3.256721     -6.132429      1.924803
  C      -4.240257     -6.943546      1.180480
  C      -5.460982     -7.100219      2.025992
  N      -5.845671     -5.802332      2.576060
  Mo     -4.402422     -4.203992      2.712769
  N      -3.163256     -4.697744      4.290254
  C      -2.150311     -5.727472      4.034828
  C      -2.771021     -6.790620      3.162570
  H      -1.818971     -6.179777      4.982934
  H      -1.250120     -5.302924      3.553061
  H      -3.628513     -7.216272      3.695934
  H      -2.063245     -7.599043      2.915210
  H      -6.281808     -7.526609      1.425290
  H      -5.255839     -7.840144      2.821102
  H      -4.478345     -6.395477      0.257351
  H      -3.808461     -7.922502      0.910850
  H      -1.518746     -4.017048     -0.078229
  H      -3.205595     -4.459564     -0.190194
  H      -1.181132     -5.883090      1.580805
  H      -2.068244     -6.576846      0.211626
  C      -1.606059     -2.881510      2.190886
  C      -0.260985     -3.194464      1.868947
  C       0.812232     -2.500342      2.413592
  C       0.596068     -1.451094      3.312898
  C      -0.707724     -1.102781      3.630881
  C      -1.813001     -1.778531      3.081238
  C      -3.177004     -1.426245      3.406039
  O      -4.104074     -2.319076      3.267965
  C      -3.628179     -0.135608      3.872584
  F      -4.935182     -0.190724      4.281107
  S      -2.860424      1.316179      3.923742
  C      -7.108261     -5.867576      3.168253
  C      -7.612929     -7.101598      3.656295
  C      -8.887065     -7.221385      4.190755
  C      -9.740732     -6.113247      4.251594
  C      -9.287847     -4.893968      3.774690
  C      -7.990763     -4.742405      3.243582
  C      -7.464447     -3.456892      2.847768
  O      -6.200483     -3.249152      2.984635
  C      -8.222977     -2.363482      2.278199
  F      -9.566576     -2.628222      2.163194
  S      -7.656368     -0.919518      1.728945
  C      -2.877126     -3.886741      5.385356
  C      -1.539371     -3.629361      5.768932
  C      -1.231550     -2.695539      6.746132
  C      -2.247733     -1.985416      7.401617
  C      -3.567626     -2.296201      7.124385
  C      -3.910436     -3.268778      6.162322
  C      -5.280342     -3.740713      6.041330
  O      -5.685408     -4.470143      5.125888
  C      -6.297561     -3.480921      7.130094
  F      -7.500082     -3.182045      6.588116
  S      -6.129758     -3.725634      8.719361
  H      -0.040514     -4.019745      1.195298
  H       1.827884     -2.796548      2.143960
  H       1.433019     -0.914629      3.760698
  H      -0.898902     -0.290431      4.328370
  H      -6.983137     -7.988002      3.654908
  H      -9.214948     -8.189313      4.574688
  H     -10.738267     -6.198416      4.683321
  H      -9.929168     -4.019233      3.848610
  H      -0.725675     -4.100079      5.220247
  H      -0.185123     -2.482818      6.972081
  H      -2.002928     -1.212009      8.129564
  H      -4.366930     -1.786251      7.660525
  N      -5.263975     -3.440750      0.646942
  H      -5.016545     -2.448345      0.695431
  H      -6.285847     -3.486321      0.620147
  H      -4.918212     -3.826928     -0.234283
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.819966330102
  N      -2.668061     -3.598771      1.638446
  C      -2.346008     -4.417534      0.497047
  C      -2.105302     -5.822208      1.003924
  N      -3.251487     -6.128554      1.911159
  C      -4.234428     -6.940475      1.164998
  C      -5.454672     -7.101715      2.009754
  N      -5.840961     -5.807576      2.566158
  Mo     -4.397176     -4.201992      2.697063
  N      -3.187629     -4.699451      4.286425
  C      -2.171634     -5.732562      4.039599
  C      -2.778845     -6.787731      3.152890
  H      -1.862608     -6.190980      4.992620
  H      -1.261089     -5.306012      3.580295
  H      -3.641658     -7.217946      3.673256
  H      -2.064540     -7.593694      2.914734
  H      -6.274012     -7.524063      1.403587
  H      -5.251714     -7.847294      2.799816
  H      -4.475097     -6.390841      0.243743
  H      -3.799191     -7.917099      0.892733
  H      -1.508737     -4.016892     -0.090602
  H      -3.194082     -4.461279     -0.201385
  H      -1.171442     -5.890926      1.574052
  H      -2.065006     -6.572037      0.198830
  C      -1.596401     -2.882067      2.184069
  C      -0.252270     -3.197430      1.866978
  C       0.819259     -2.505754      2.419053
  C       0.601392     -1.456790      3.318458
  C      -0.703471     -1.104572      3.629688
  C      -1.805050     -1.780107      3.071783
  C      -3.170604     -1.425365      3.388347
  O      -4.096079     -2.319353      3.249674
  C      -3.621920     -0.131579      3.842057
  F      -4.926820     -0.177623      4.251005
  S      -2.846733      1.319767      3.879086
  C      -7.099843     -5.877493      3.164306
  C      -7.602182     -7.116540      3.644241
  C      -8.871988     -7.237123      4.188312
  C      -9.721841     -6.127157      4.266825
  C      -9.271839     -4.904430      3.797963
  C      -7.978421     -4.751032      3.256694
  C      -7.447891     -3.465949      2.868697
  O      -6.178707     -3.273200      2.993984
  C      -8.201856     -2.361477      2.317424
  F      -9.549073     -2.615662      2.220367
  S      -7.630126     -0.919303      1.771840
  C      -2.903024     -3.889937      5.387569
  C      -1.565783     -3.630453      5.765246
  C      -1.252645     -2.694988      6.741175
  C      -2.263897     -1.983724      7.399551
  C      -3.585316     -2.297569      7.127403
  C      -3.932270     -3.272621      6.170325
  C      -5.309963     -3.737083      6.073956
  O      -5.736218     -4.488752      5.192544
  C      -6.319319     -3.434804      7.164111
  F      -7.501975     -3.069012      6.621858
  S      -6.163837     -3.711861      8.749167
  H      -0.030687     -4.020718      1.191275
  H       1.835876     -2.803144      2.154326
  H       1.438709     -0.924413      3.770477
  H      -0.898019     -0.292139      4.325873
  H      -6.974395     -8.003879      3.627756
  H      -9.199227     -8.207750      4.566039
  H     -10.715720     -6.215241      4.706567
  H      -9.909800     -4.028412      3.884261
  H      -0.751306     -4.100018      5.217000
  H      -0.204431     -2.484645      6.960961
  H      -2.017015     -1.210262      8.126756
  H      -4.382453     -1.790324      7.669278
  N      -5.265841     -3.434533      0.632203
  H      -5.032098     -2.438365      0.680484
  H      -6.287974     -3.481353      0.600234
  H      -4.912299     -3.818151     -0.248947
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.821314020580
  N      -2.655935     -3.595642      1.622932
  C      -2.337729     -4.423749      0.485425
  C      -2.094803     -5.821479      0.999194
  N      -3.248820     -6.123668      1.901794
  C      -4.227609     -6.938148      1.151856
  C      -5.448829     -7.100617      1.994315
  N      -5.835316     -5.807728      2.556149
  Mo     -4.392859     -4.201115      2.683247
  N      -3.211498     -4.703819      4.285753
  C      -2.192792     -5.738438      4.047379
  C      -2.787210     -6.785788      3.146933
  H      -1.902681     -6.201897      5.004156
  H      -1.274831     -5.309863      3.605904
  H      -3.652585     -7.226440      3.653264
  H      -2.063889     -7.585804      2.913961
  H      -6.267752     -7.518048      1.384063
  H      -5.248314     -7.849702      2.780966
  H      -4.464337     -6.393212      0.227052
  H      -3.787777     -7.913799      0.882847
  H      -1.500228     -4.029273     -0.107220
  H      -3.188711     -4.466882     -0.209613
  H      -1.161614     -5.890825      1.570973
  H      -2.060299     -6.571529      0.194089
  C      -1.584494     -2.882193      2.172642
  C      -0.241685     -3.199251      1.853900
  C       0.829421     -2.509256      2.411016
  C       0.611819     -1.463085      3.313312
  C      -0.693320     -1.109304      3.624690
  C      -1.792953     -1.784305      3.061922
  C      -3.159182     -1.428275      3.379644
  O      -4.087696     -2.318839      3.239801
  C      -3.608475     -0.133961      3.832447
  F      -4.908900     -0.173645      4.246503
  S      -2.827315      1.318253      3.862190
  C      -7.092756     -5.883987      3.159583
  C      -7.592228     -7.127601      3.631680
  C      -8.859522     -7.249479      4.181296
  C      -9.706453     -6.138537      4.272262
  C      -9.259389     -4.912445      3.811997
  C      -7.967732     -4.756299      3.264935
  C      -7.432690     -3.472296      2.886526
  O      -6.157944     -3.292811      3.004413
  C      -8.179885     -2.356542      2.353198
  F      -9.530678     -2.601030      2.269950
  S      -7.601947     -0.914518      1.817898
  C      -2.932122     -3.891116      5.389447
  C      -1.596054     -3.623447      5.759460
  C      -1.280758     -2.682633      6.731884
  C      -2.289088     -1.972792      7.392374
  C      -3.611254     -2.295265      7.126981
  C      -3.959138     -3.276555      6.177454
  C      -5.341746     -3.740604      6.111118
  O      -5.792652     -4.514556      5.265517
  C      -6.336169     -3.403846      7.208743
  F      -7.502860     -2.983201      6.673657
  S      -6.187147     -3.706134      8.790637
  H      -0.018801     -4.018919      1.174316
  H       1.846398     -2.805784      2.146462
  H       1.450835     -0.934684      3.766965
  H      -0.889264     -0.297921      4.321335
  H      -6.964885     -8.014491      3.603437
  H      -9.185864     -8.222623      4.553277
  H     -10.698227     -6.230039      4.716400
  H      -9.894930     -4.035666      3.907476
  H      -0.779116     -4.088776      5.211515
  H      -0.231066     -2.470501      6.942851
  H      -2.043215     -1.197065      8.117528
  H      -4.407241     -1.791183      7.673238
  N      -5.264029     -3.431388      0.621752
  H      -5.043796     -2.430897      0.655448
  H      -6.286668     -3.479712      0.590737
  H      -4.909491     -3.815347     -0.259790
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.822661989742
  N      -2.643374     -3.592852      1.612837
  C      -2.332277     -4.433032      0.476846
  C      -2.086669     -5.822677      0.998445
  N      -3.247814     -6.120561      1.896877
  C      -4.220810     -6.935076      1.139964
  C      -5.444533     -7.097764      1.978338
  N      -5.827626     -5.805454      2.548284
  Mo     -4.389855     -4.200993      2.672577
  N      -3.233578     -4.709955      4.288249
  C      -2.211814     -5.742522      4.055891
  C      -2.794616     -6.786399      3.144835
  H      -1.929393     -6.208494      5.013692
  H      -1.292341     -5.310193      3.621831
  H      -3.660639     -7.238432      3.639330
  H      -2.063143     -7.579656      2.913661
  H      -6.264903     -7.507969      1.365572
  H      -5.246762     -7.851017      2.761033
  H      -4.449285     -6.393559      0.211027
  H      -3.778119     -7.910469      0.873762
  H      -1.494169     -4.045483     -0.120251
  H      -3.188226     -4.474419     -0.211529
  H      -1.154110     -5.888605      1.571533
  H      -2.053635     -6.576122      0.196326
  C      -1.573283     -2.883530      2.161450
  C      -0.231263     -3.203279      1.837461
  C       0.841440     -2.515553      2.395813
  C       0.626600     -1.471989      3.301136
  C      -0.677459     -1.116608      3.616672
  C      -1.778923     -1.788839      3.054129
  C      -3.144599     -1.431530      3.378712
  O      -4.079238     -2.315979      3.236935
  C      -3.590426     -0.138867      3.841152
  F      -4.887173     -0.177466      4.261194
  S      -2.807456      1.314633      3.873048
  C      -7.085726     -5.889926      3.155661
  C      -7.582834     -7.137457      3.618433
  C      -8.849447     -7.263420      4.169508
  C      -9.695503     -6.153213      4.270307
  C      -9.250404     -4.923086      3.820227
  C      -7.959390     -4.762488      3.271879
  C      -7.422095     -3.478066      2.905055
  O      -6.142974     -3.308830      3.017959
  C      -8.162082     -2.350893      2.390498
  F      -9.516531     -2.584525      2.316807
  S      -7.576863     -0.908264      1.866688
  C      -2.960550     -3.890104      5.390027
  C      -1.625080     -3.610053      5.750646
  C      -1.309457     -2.661588      6.716872
  C      -2.316998     -1.954816      7.379526
  C      -3.638830     -2.288632      7.122841
  C      -3.986565     -3.278230      6.182002
  C      -5.370412     -3.746381      6.145227
  O      -5.842670     -4.544953      5.336818
  C      -6.349966     -3.374860      7.247971
  F      -7.495956     -2.896688      6.717392
  S      -6.218460     -3.707717      8.825423
  H      -0.008545     -4.020667      1.155280
  H       1.857820     -2.812237      2.128863
  H       1.468130     -0.946734      3.753939
  H      -0.871325     -0.305630      4.314131
  H      -6.955064     -8.023402      3.580941
  H      -9.174602     -8.239793      4.533846
  H     -10.686714     -6.249058      4.715038
  H      -9.885078     -4.046640      3.923464
  H      -0.806275     -4.069768      5.200859
  H      -0.258877     -2.443774      6.917564
  H      -2.073612     -1.175217      8.101348
  H      -4.434053     -1.787795      7.673090
  N      -5.260165     -3.428829      0.616943
  H      -5.049217     -2.425415      0.633803
  H      -6.283167     -3.480087      0.589448
  H      -4.909757     -3.812077     -0.265716
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.823945259223
  N      -2.632400     -3.590295      1.608148
  C      -2.328204     -4.440856      0.472236
  C      -2.080794     -5.824659      1.001495
  N      -3.247590     -6.119977      1.895171
  C      -4.214839     -6.931096      1.128820
  C      -5.442801     -7.094285      1.960913
  N      -5.818922     -5.803364      2.542620
  Mo     -4.387858     -4.202356      2.665026
  N      -3.252206     -4.717627      4.292082
  C      -2.228471     -5.747258      4.064586
  C      -2.800657     -6.791234      3.144494
  H      -1.946161     -6.214459      5.021548
  H      -1.310203     -5.311585      3.631116
  H      -3.666446     -7.253988      3.629372
  H      -2.063003     -7.577877      2.911762
  H      -6.265920     -7.494154      1.345749
  H      -5.249265     -7.854043      2.737951
  H      -4.433368     -6.389198      0.197429
  H      -3.771784     -7.906620      0.863007
  H      -1.489500     -4.058482     -0.127377
  H      -3.188862     -4.480970     -0.209222
  H      -1.149816     -5.883579      1.577296
  H      -2.043151     -6.584133      0.205079
  C      -1.563753     -2.885620      2.152032
  C      -0.221289     -3.206964      1.821836
  C       0.853869     -2.521632      2.378291
  C       0.642868     -1.479788      3.286144
  C      -0.659296     -1.123618      3.607095
  C      -1.765154     -1.792179      3.048988
  C      -3.128893     -1.434036      3.382205
  O      -4.070704     -2.311478      3.238612
  C      -3.569535     -0.143765      3.860184
  F      -4.864643     -0.184945      4.285687
  S      -2.787490      1.309609      3.900024
  C      -7.078394     -5.896061      3.153485
  C      -7.574667     -7.146333      3.606223
  C      -8.841707     -7.278276      4.156265
  C      -9.688573     -6.170026      4.265514
  C      -9.243605     -4.935575      3.826586
  C      -7.952603     -4.769869      3.280478
  C      -7.415212     -3.482913      2.927116
  O      -6.133405     -3.322100      3.036005
  C      -8.148489     -2.344287      2.432421
  F      -9.506465     -2.565358      2.365152
  S      -7.555406     -0.901294      1.917155
  C      -2.984941     -3.889257      5.389200
  C      -1.649570     -3.594772      5.740205
  C      -1.335175     -2.637618      6.698237
  C      -2.344254     -1.934572      7.362200
  C      -3.664471     -2.280840      7.114865
  C      -4.011195     -3.280190      6.183435
  C      -5.392751     -3.756443      6.173225
  O      -5.879642     -4.583351      5.403340
  C      -6.363268     -3.344788      7.271534
  F      -7.479517     -2.805835      6.734668
  S      -6.266014     -3.703994      8.844624
  H       0.000566     -4.023224      1.138255
  H       1.869076     -2.819050      2.107510
  H       1.486487     -0.955870      3.736709
  H      -0.849113     -0.312169      4.305186
  H      -6.946945     -8.031943      3.561535
  H      -9.165803     -8.258207      4.511653
  H     -10.680227     -6.270268      4.708303
  H      -9.878396     -4.060179      3.937050
  H      -0.830163     -4.049218      5.186944
  H      -0.284620     -2.411091      6.889261
  H      -2.104425     -1.149664      8.079405
  H      -4.459670     -1.783126      7.668295
  N      -5.256231     -3.428530      0.617618
  H      -5.052323     -2.423238      0.620047
  H      -6.279222     -3.486569      0.594365
  H      -4.912195     -3.809410     -0.267025
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.825095384508
  N      -2.624944     -3.588985      1.607077
  C      -2.323728     -4.443698      0.470918
  C      -2.075740     -5.826138      1.005881
  N      -3.246305     -6.121444      1.893648
  C      -4.209817     -6.926481      1.117729
  C      -5.442865     -7.091235      1.942390
  N      -5.810739     -5.803732      2.538149
  Mo     -4.385617     -4.204462      2.658498
  N      -3.267639     -4.726098      4.294363
  C      -2.243183     -5.754045      4.071757
  C      -2.805424     -6.798838      3.143096
  H      -1.959803     -6.222836      5.027377
  H      -1.325192     -5.316741      3.638631
  H      -3.672135     -7.268851      3.619707
  H      -2.064044     -7.580721      2.908533
  H      -6.268553     -7.479087      1.323523
  H      -5.255186     -7.859868      2.712065
  H      -4.420436     -6.379808      0.187025
  H      -3.768515     -7.902159      0.849492
  H      -1.485339     -4.062601     -0.129361
  H      -3.187297     -4.484742     -0.206191
  H      -1.147981     -5.877727      1.587121
  H      -2.028239     -6.591646      0.215634
  C      -1.556299     -2.887650      2.145635
  C      -0.212718     -3.208999      1.811656
  C       0.864677     -2.525801      2.364597
  C       0.657196     -1.483899      3.273520
  C      -0.643200     -1.127394      3.597805
  C      -1.753798     -1.792737      3.045269
  C      -3.115208     -1.434124      3.383901
  O      -4.062054     -2.306270      3.238665
  C      -3.550535     -0.145226      3.875039
  F      -4.845727     -0.190508      4.305659
  S      -2.770904      1.306488      3.922418
  C      -7.070051     -5.902476      3.153425
  C      -7.566846     -7.154712      3.596337
  C      -8.833648     -7.292976      4.146603
  C      -9.681552     -6.186888      4.266212
  C      -9.235312     -4.948214      3.838383
  C      -7.945143     -4.777914      3.293743
  C      -7.408370     -3.486833      2.954430
  O      -6.125287     -3.334715      3.057247
  C      -8.136715     -2.337153      2.480864
  F      -9.497628     -2.544724      2.421013
  S      -7.536558     -0.894159      1.970325
  C      -3.003939     -3.891813      5.387887
  C      -1.668610     -3.585140      5.731640
  C      -1.356054     -2.620005      6.681251
  C      -2.368004     -1.919042      7.344175
  C      -3.685967     -2.275766      7.104376
  C      -4.031310     -3.284764      6.182069
  C      -5.409326     -3.769409      6.192338
  O      -5.901038     -4.628240      5.462311
  C      -6.381400     -3.310439      7.271659
  F      -7.455150     -2.709104      6.712231
  S      -6.337554     -3.686702      8.840981
  H       0.007634     -4.025704      1.128127
  H       1.878606     -2.824740      2.090680
  H       1.501675     -0.959686      3.722097
  H      -0.828994     -0.314863      4.295974
  H      -6.940808     -8.041320      3.544158
  H      -9.156848     -8.276415      4.492829
  H     -10.673248     -6.290839      4.707848
  H      -9.870012     -4.073996      3.957821
  H      -0.849933     -4.037096      5.175183
  H      -0.306370     -2.384633      6.866086
  H      -2.131482     -1.128166      8.055844
  H      -4.481958     -1.780211      7.659209
  N      -5.254720     -3.429224      0.620506
  H      -5.056747     -2.422691      0.617058
  H      -6.277245     -3.497438      0.600151
  H      -4.915566     -3.805746     -0.266850
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.826117656431
  N      -2.619678     -3.588312      1.607399
  C      -2.319146     -4.443343      0.471289
  C      -2.071805     -5.826401      1.011831
  N      -3.244722     -6.123686      1.892645
  C      -4.205994     -6.921453      1.107430
  C      -5.444768     -7.087780      1.923832
  N      -5.804416     -5.805348      2.534798
  Mo     -4.382665     -4.207807      2.653855
  N      -3.277583     -4.736011      4.295281
  C      -2.254569     -5.764857      4.078083
  C      -2.809683     -6.808750      3.140873
  H      -1.972212     -6.236215      5.032653
  H      -1.334392     -5.329245      3.647090
  H      -3.678518     -7.283134      3.609719
  H      -2.066599     -7.587590      2.903654
  H      -6.272189     -7.462497      1.299422
  H      -5.264625     -7.866649      2.685072
  H      -4.409770     -6.368753      0.178665
  H      -3.767477     -7.897602      0.836527
  H      -1.481146     -4.062530     -0.128948
  H      -3.183993     -4.486312     -0.204023
  H      -1.148333     -5.867566      1.600766
  H      -2.009760     -6.597898      0.228297
  C      -1.549562     -2.888949      2.141014
  C      -0.205099     -3.208052      1.803977
  C       0.874250     -2.525878      2.352005
  C       0.669963     -1.483303      3.261627
  C      -0.629150     -1.128076      3.589027
  C      -1.743783     -1.791866      3.042612
  C      -3.102690     -1.433795      3.385642
  O      -4.052932     -2.301261      3.238891
  C      -3.531627     -0.145434      3.889191
  F      -4.826410     -0.195175      4.327943
  S      -2.754527      1.303722      3.941944
  C      -7.061696     -5.907122      3.155851
  C      -7.560355     -7.161002      3.589135
  C      -8.826112     -7.304465      4.141122
  C      -9.674146     -6.199872      4.272757
  C      -9.225555     -4.957428      3.855956
  C      -7.936676     -4.783453      3.311566
  C      -7.400184     -3.487646      2.986401
  O      -6.116583     -3.344221      3.082462
  C      -8.125869     -2.328565      2.532979
  F      -9.488779     -2.524117      2.482587
  S      -7.520625     -0.885762      2.024432
  C      -3.016574     -3.897668      5.386208
  C      -1.682324     -3.579774      5.726134
  C      -1.374553     -2.606055      6.667298
  C      -2.391742     -1.906179      7.324998
  C      -3.706766     -2.272949      7.089324
  C      -4.047528     -3.292680      6.176451
  C      -5.420273     -3.789516      6.201706
  O      -5.905474     -4.685445      5.512620
  C      -6.404760     -3.280597      7.246622
  F      -7.430555     -2.631317      6.648492
  S      -6.424118     -3.650282      8.815907
  H       0.013311     -4.025500      1.120496
  H       1.886877     -2.825630      2.074263
  H       1.514400     -0.957281      3.708002
  H      -0.811505     -0.314726      4.287474
  H      -6.937629     -8.049713      3.528735
  H      -9.148974     -8.291016      4.478643
  H     -10.665438     -6.306392      4.714390
  H      -9.859491     -4.084200      3.985964
  H      -0.864061     -4.031582      5.168814
  H      -0.326886     -2.360807      6.850374
  H      -2.159864     -1.108133      8.030106
  H      -4.505641     -1.779115      7.642185
  N      -5.255240     -3.432062      0.627362
  H      -5.063541     -2.424387      0.621888
  H      -6.276917     -3.513371      0.611342
  H      -4.921311     -3.804185     -0.263685
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.827004615095
  N      -2.616143     -3.588809      1.606189
  C      -2.314301     -4.441124      0.470559
  C      -2.066214     -5.825406      1.015256
  N      -3.241376     -6.124527      1.889347
  C      -4.202430     -6.915150      1.096542
  C      -5.445625     -7.083476      1.906394
  N      -5.799547     -5.807533      2.532075
  Mo     -4.377724     -4.209124      2.648748
  N      -3.285728     -4.744715      4.293601
  C      -2.264635     -5.776634      4.082535
  C      -2.814705     -6.815991      3.136953
  H      -1.989410     -6.251709      5.037430
  H      -1.339220     -5.344035      3.659558
  H      -3.688219     -7.289928      3.597666
  H      -2.071622     -7.594994      2.900806
  H      -6.273309     -7.446203      1.274998
  H      -5.272741     -7.872721      2.658674
  H      -4.402227     -6.355809      0.170989
  H      -3.766410     -7.891374      0.822228
  H      -1.478066     -4.059233     -0.131022
  H      -3.179972     -4.487402     -0.204504
  H      -1.147280     -5.858323      1.612239
  H      -1.990583     -6.600509      0.236369
  C      -1.542830     -2.889720      2.137465
  C      -0.199092     -3.208390      1.799381
  C       0.882237     -2.527807      2.344180
  C       0.681027     -1.484069      3.253803
  C      -0.617381     -1.128164      3.582343
  C      -1.734315     -1.790736      3.038871
  C      -3.091861     -1.431910      3.382900
  O      -4.042823     -2.296629      3.234481
  C      -3.515461     -0.142857      3.892199
  F      -4.808968     -0.194037      4.338847
  S      -2.738622      1.304409      3.944610
  C      -7.052633     -5.910898      3.159928
  C      -7.553052     -7.167775      3.582355
  C      -8.815761     -7.315027      4.140163
  C      -9.661253     -6.210642      4.289462
  C      -9.210928     -4.964574      3.884326
  C      -7.925019     -4.787488      3.334855
  C      -7.387069     -3.488208      3.022402
  O      -6.102314     -3.354520      3.107924
  C      -8.111568     -2.320703      2.589453
  F      -9.475780     -2.506236      2.554124
  S      -7.502951     -0.878502      2.082063
  C      -3.026975     -3.905165      5.384925
  C      -1.695148     -3.578703      5.724304
  C      -1.393902     -2.596772      6.658707
  C      -2.416613     -1.896689      7.308278
  C      -3.729181     -2.271895      7.073122
  C      -4.063022     -3.301469      6.168666
  C      -5.431869     -3.809850      6.204002
  O      -5.901968     -4.744780      5.558769
  C      -6.435977     -3.252693      7.204954
  F      -7.412383     -2.571142      6.560200
  S      -6.523125     -3.605055      8.774486
  H       0.016282     -4.027076      1.116191
  H       1.893704     -2.829428      2.064375
  H       1.525741     -0.957692      3.699066
  H      -0.797252     -0.314418      4.281155
  H      -6.934806     -8.058789      3.509270
  H      -9.138774     -8.304671      4.468445
  H     -10.650495     -6.319400      4.734946
  H      -9.842279     -4.091782      4.028710
  H      -0.875747     -4.031281      5.169144
  H      -0.348606     -2.343145      6.843579
  H      -2.189493     -1.091767      8.007026
  H      -4.532029     -1.779595      7.621957
  N      -5.259002     -3.431825      0.632890
  H      -5.074007     -2.423003      0.630722
  H      -6.279791     -3.524681      0.621184
  H      -4.928148     -3.800043     -0.261396
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.827830561898
  N      -2.612933     -3.588612      1.606137
  C      -2.312452     -4.439289      0.470119
  C      -2.064789     -5.823252      1.021214
  N      -3.239900     -6.125036      1.890351
  C      -4.201002     -6.910020      1.091412
  C      -5.448709     -7.077505      1.895143
  N      -5.797221     -5.806953      2.533129
  Mo     -4.372312     -4.212612      2.648960
  N      -3.282882     -4.754608      4.292641
  C      -2.265717     -5.790364      4.087036
  C      -2.816743     -6.824610      3.135074
  H      -1.997075     -6.268651      5.042339
  H      -1.334790     -5.363673      3.669885
  H      -3.693240     -7.298550      3.590027
  H      -2.074608     -7.603407      2.895338
  H      -6.276352     -7.429002      1.257086
  H      -5.283384     -7.875044      2.640261
  H      -4.395632     -6.347922      0.166691
  H      -3.767659     -7.887464      0.817326
  H      -1.476416     -4.060295     -0.133178
  H      -3.178573     -4.485787     -0.204964
  H      -1.149744     -5.839304      1.625493
  H      -1.972844     -6.603638      0.249212
  C      -1.536401     -2.888669      2.132950
  C      -0.194341     -3.203911      1.788387
  C       0.889737     -2.523645      2.327552
  C       0.692749     -1.481586      3.240282
  C      -0.604735     -1.128220      3.575452
  C      -1.724315     -1.790357      3.036699
  C      -3.079933     -1.432456      3.387323
  O      -4.032806     -2.292080      3.236714
  C      -3.496253     -0.144650      3.910284
  F      -4.785848     -0.200300      4.370797
  S      -2.721102      1.301794      3.965363
  C      -7.046049     -5.909420      3.167813
  C      -7.549677     -7.168964      3.579526
  C      -8.809747     -7.318334      4.142053
  C      -9.651675     -6.213305      4.307329
  C      -9.198742     -4.964545      3.913378
  C      -7.914803     -4.785018      3.360215
  C      -7.376127     -3.482571      3.058299
  O      -6.090750     -3.354579      3.138373
  C      -8.102334     -2.311329      2.637544
  F      -9.466741     -2.492403      2.614123
  S      -7.493595     -0.869692      2.128868
  C      -3.028672     -3.914057      5.383608
  C      -1.701162     -3.578009      5.726840
  C      -1.412707     -2.586706      6.655444
  C      -2.444812     -1.887573      7.291520
  C      -3.753895     -2.272544      7.051780
  C      -4.073987     -3.313768      6.155885
  C      -5.434618     -3.842848      6.193067
  O      -5.875094     -4.821105      5.589339
  C      -6.469468     -3.243021      7.132901
  F      -7.405026     -2.562253      6.427141
  S      -6.621938     -3.538606      8.709049
  H       0.017601     -4.021583      1.102756
  H       1.899536     -2.824255      2.040851
  H       1.538170     -0.954179      3.682800
  H      -0.781137     -0.316194      4.277161
  H      -6.936509     -8.062479      3.494888
  H      -9.133846     -8.310424      4.461894
  H     -10.639338     -6.323080      4.755926
  H      -9.827242     -4.092002      4.070894
  H      -0.878316     -4.031310      5.177043
  H      -0.371348     -2.322173      6.846913
  H      -2.226099     -1.074444      7.983392
  H      -4.563969     -1.781817      7.591466
  N      -5.262290     -3.434124      0.647703
  H      -5.082721     -2.424466      0.645336
  H      -6.281911     -3.539299      0.647032
  H      -4.939506     -3.799865     -0.251244
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.828593736069
  N      -2.610617     -3.590381      1.602870
  C      -2.309251     -4.437355      0.466650
  C      -2.058122     -5.821282      1.019912
  N      -3.234932     -6.123260      1.885771
  C      -4.198242     -6.903035      1.083171
  C      -5.446850     -7.072019      1.885392
  N      -5.794706     -5.807524      2.533876
  Mo     -4.364664     -4.209933      2.644694
  N      -3.286922     -4.759975      4.288420
  C      -2.270589     -5.799011      4.087892
  C      -2.820565     -6.825920      3.130423
  H      -2.014394     -6.280885      5.045002
  H      -1.333487     -5.374306      3.683349
  H      -3.702900     -7.294585      3.579097
  H      -2.080087     -7.608271      2.895724
  H      -6.273194     -7.416353      1.241095
  H      -5.285264     -7.876911      2.623282
  H      -4.392708     -6.335934      0.161708
  H      -3.766230     -7.879976      0.805498
  H      -1.476328     -4.057380     -0.140515
  H      -3.176250     -4.486878     -0.208389
  H      -1.146038     -5.831585      1.629276
  H      -1.958825     -6.602070      0.249191
  C      -1.529873     -2.888217      2.129345
  C      -0.190906     -3.206828      1.783394
  C       0.895602     -2.529401      2.322713
  C       0.701951     -1.487684      3.236256
  C      -0.595004     -1.130321      3.572109
  C      -1.714805     -1.790480      3.031393
  C      -3.070688     -1.428730      3.380434
  O      -4.022187     -2.287440      3.227479
  C      -3.483489     -0.140170      3.902389
  F      -4.771503     -0.191266      4.365403
  S      -2.703092      1.305632      3.954374
  C      -7.038095     -5.911727      3.174975
  C      -7.543665     -7.176450      3.572908
  C      -8.798385     -7.327594      4.145761
  C      -9.632985     -6.220960      4.336264
  C      -9.179328     -4.969109      3.955301
  C      -7.900315     -4.786883      3.390155
  C      -7.358543     -3.484022      3.096945
  O      -6.070706     -3.363814      3.162855
  C      -8.085717     -2.306872      2.694985
  F      -9.450394     -2.483404      2.691488
  S      -7.477005     -0.865678      2.187916
  C      -3.035833     -3.922367      5.383733
  C      -1.712596     -3.579854      5.729460
  C      -1.433968     -2.581937      6.655610
  C      -2.471571     -1.884361      7.282615
  C      -3.778942     -2.277189      7.039396
  C      -4.087602     -3.325299      6.148690
  C      -5.446067     -3.865311      6.185664
  O      -5.861142     -4.879863      5.628588
  C      -6.509587     -3.220791      7.063122
  F      -7.388714     -2.526943      6.301491
  S      -6.742471     -3.483751      8.635188
  H       0.017221     -4.024763      1.097060
  H       1.904406     -2.832541      2.035256
  H       1.549287     -0.963426      3.678860
  H      -0.769558     -0.319157      4.275223
  H      -6.936057     -8.071406      3.469140
  H      -9.123962     -8.322741      4.454634
  H     -10.616386     -6.332923      4.793730
  H      -9.802010     -4.096092      4.131665
  H      -0.885286     -4.030858      5.184367
  H      -0.395269     -2.310366      6.851691
  H      -2.258399     -1.065925      7.969843
  H      -4.594097     -1.789620      7.574102
  N      -5.269537     -3.426264      0.652362
  H      -5.095094     -2.415880      0.658935
  H      -6.288490     -3.537211      0.657230
  H      -4.946748     -3.788927     -0.248444
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.829251829424
  N      -2.607837     -3.588828      1.598627
  C      -2.310545     -4.438530      0.462164
  C      -2.054899     -5.818019      1.022202
  N      -3.233618     -6.119393      1.886342
  C      -4.197731     -6.894491      1.079469
  C      -5.447785     -7.063242      1.880078
  N      -5.792489     -5.802973      2.539011
  Mo     -4.358309     -4.208494      2.647052
  N      -3.279922     -4.762737      4.285722
  C      -2.268139     -5.807153      4.089839
  C      -2.822138     -6.828409      3.128399
  H      -2.022783     -6.291331      5.048644
  H      -1.325784     -5.387187      3.693059
  H      -3.706437     -7.295419      3.574534
  H      -2.083746     -7.612264      2.891405
  H      -6.274318     -7.398860      1.231282
  H      -5.289975     -7.874623      2.611335
  H      -4.388500     -6.325914      0.158219
  H      -3.766652     -7.871555      0.800764
  H      -1.477916     -4.063042     -0.148332
  H      -3.179190     -4.485638     -0.211587
  H      -1.146732     -5.813556      1.637273
  H      -1.945800     -6.603794      0.257940
  C      -1.524610     -2.886240      2.122383
  C      -0.187937     -3.206207      1.769119
  C       0.901391     -2.531427      2.307844
  C       0.712209     -1.494297      3.226694
  C      -0.583131     -1.135716      3.569101
  C      -1.704628     -1.792430      3.027875
  C      -3.059446     -1.427627      3.382209
  O      -4.013186     -2.282323      3.226465
  C      -3.467750     -0.141009      3.911566
  F      -4.752500     -0.190313      4.380000
  S      -2.683598      1.305008      3.963907
  C      -7.032752     -5.910021      3.185406
  C      -7.541270     -7.178593      3.570016
  C      -8.792315     -7.330745      4.149862
  C      -9.619769     -6.222367      4.360761
  C      -9.164760     -4.968381      3.991224
  C      -7.888896     -4.783999      3.417857
  C      -7.346341     -3.481010      3.129793
  O      -6.056612     -3.362348      3.190793
  C      -8.074463     -2.302443      2.734691
  F      -9.439556     -2.477307      2.743828
  S      -7.466796     -0.862901      2.224325
  C      -3.035936     -3.926996      5.383797
  C      -1.717838     -3.576113      5.735136
  C      -1.454018     -2.572344      6.660981
  C      -2.500159     -1.879834      7.277539
  C      -3.804685     -2.282001      7.027512
  C      -4.097038     -3.336473      6.139950
  C      -5.448327     -3.896340      6.169530
  O      -5.826674     -4.949200      5.657960
  C      -6.543968     -3.219381      6.978392
  F      -7.376420     -2.534418      6.159455
  S      -6.848829     -3.424185      8.547526
  H       0.018119     -4.020902      1.078714
  H       1.908825     -2.834093      2.015075
  H       1.562530     -0.974013      3.668423
  H      -0.754466     -0.328060      4.276937
  H      -6.938299     -8.074402      3.450466
  H      -9.120029     -8.328220      4.448828
  H     -10.599913     -6.336000      4.824929
  H      -9.781708     -4.094557      4.182610
  H      -0.883381     -4.021763      5.196382
  H      -0.418728     -2.292364      6.863452
  H      -2.296387     -1.056276      7.961413
  H      -4.626616     -1.798305      7.555019
  N      -5.277827     -3.423973      0.667152
  H      -5.111051     -2.412275      0.668801
  H      -6.295618     -3.542995      0.687456
  H      -4.962365     -3.788390     -0.235149
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.829768934769
  N      -2.604168     -3.589296      1.593587
  C      -2.311639     -4.444394      0.457495
  C      -2.052101     -5.818858      1.024381
  N      -3.230999     -6.117637      1.889330
  C      -4.195746     -6.891753      1.082347
  C      -5.445190     -7.059723      1.883963
  N      -5.789864     -5.799677      2.544595
  Mo     -4.352816     -4.204624      2.647344
  N      -3.277466     -4.760443      4.282377
  C      -2.265974     -5.805464      4.091762
  C      -2.819881     -6.826867      3.130909
  H      -2.025926     -6.288550      5.052394
  H      -1.322408     -5.385524      3.698045
  H      -3.703930     -7.293530      3.577761
  H      -2.081956     -7.611152      2.894182
  H      -6.272046     -7.393823      1.234820
  H      -5.287385     -7.872216      2.613842
  H      -4.385787     -6.323626      0.160677
  H      -3.765120     -7.868956      0.803186
  H      -1.481194     -4.071645     -0.157821
  H      -3.182553     -4.493105     -0.212956
  H      -1.145139     -5.803857      1.640780
  H      -1.940600     -6.608895      0.264887
  C      -1.520145     -2.885075      2.111473
  C      -0.184737     -3.204239      1.748907
  C       0.906737     -2.532792      2.288047
  C       0.721830     -1.502355      3.214811
  C      -0.571397     -1.143379      3.564248
  C      -1.695286     -1.795081      3.021848
  C      -3.048447     -1.425977      3.380046
  O      -4.006252     -2.276275      3.220104
  C      -3.452043     -0.141034      3.915083
  F      -4.736107     -0.185464      4.382794
  S      -2.659996      1.302075      3.974286
  C      -7.029499     -5.910547      3.192383
  C      -7.542583     -7.181388      3.564750
  C      -8.791850     -7.333636      4.148246
  C      -9.612750     -6.223484      4.375203
  C      -9.154800     -4.968111      4.015602
  C      -7.880776     -4.783515      3.437482
  C      -7.337611     -3.481441      3.152302
  O      -6.046729     -3.363644      3.212491
  C      -8.065418     -2.302267      2.759270
  F      -9.431181     -2.476037      2.774749
  S      -7.459194     -0.864003      2.244148
  C      -3.040289     -3.926127      5.383475
  C      -1.725731     -3.563705      5.733539
  C      -1.472169     -2.560411      6.663875
  C      -2.524170     -1.882135      7.284402
  C      -3.825860     -2.295458      7.033191
  C      -4.106508     -3.348276      6.141068
  C      -5.452910     -3.923466      6.166872
  O      -5.804476     -5.004434      5.697472
  C      -6.569677     -3.217844      6.922663
  F      -7.340441     -2.506277      6.068018
  S      -6.953412     -3.411208      8.475353
  H       0.020112     -4.013702      1.052314
  H       1.912977     -2.833582      1.989211
  H       1.575205     -0.986855      3.656463
  H      -0.739571     -0.340048      4.277751
  H      -6.943994     -8.078123      3.432323
  H      -9.123104     -8.332798      4.437420
  H     -10.590982     -6.338013      4.843264
  H      -9.766518     -4.092928      4.217517
  H      -0.886173     -3.997820      5.193151
  H      -0.439293     -2.271488      6.866309
  H      -2.327983     -1.059332      7.971350
  H      -4.651608     -1.823236      7.565308
  N      -5.286135     -3.413666      0.674845
  H      -5.120579     -2.401802      0.679856
  H      -6.303626     -3.532694      0.703834
  H      -4.973726     -3.775306     -0.229565
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.830226427067
  N      -2.602892     -3.588650      1.582851
  C      -2.314529     -4.454272      0.451941
  C      -2.046194     -5.819072      1.032758
  N      -3.229050     -6.114700      1.896679
  C      -4.192318     -6.889205      1.088874
  C      -5.442631     -7.056109      1.889722
  N      -5.788757     -5.794339      2.549093
  Mo     -4.350723     -4.199275      2.647973
  N      -3.270863     -4.746315      4.277901
  C      -2.262756     -5.796398      4.096388
  C      -2.818107     -6.822377      3.138952
  H      -2.030550     -6.275007      5.061048
  H      -1.317046     -5.379990      3.704483
  H      -3.700407     -7.288900      3.589512
  H      -2.080915     -7.607341      2.902555
  H      -6.269085     -7.389925      1.240164
  H      -5.285493     -7.867809      2.620531
  H      -4.379580     -6.323480      0.165019
  H      -3.761021     -7.866598      0.811014
  H      -1.485014     -4.085951     -0.167364
  H      -3.186976     -4.505986     -0.215539
  H      -1.143699     -5.787885      1.654298
  H      -1.928541     -6.618196      0.283932
  C      -1.519856     -2.883206      2.094858
  C      -0.184163     -3.200133      1.723942
  C       0.908094     -2.532347      2.266123
  C       0.726274     -1.510529      3.202752
  C      -0.565023     -1.152095      3.557742
  C      -1.690664     -1.797766      3.011277
  C      -3.041788     -1.423973      3.371837
  O      -4.004426     -2.270716      3.208979
  C      -3.443493     -0.140282      3.907795
  F      -4.728289     -0.178507      4.369957
  S      -2.643926      1.300291      3.970976
  C      -7.030757     -5.908655      3.194262
  C      -7.549571     -7.179258      3.558872
  C      -8.799599     -7.328549      4.141812
  C      -9.614945     -6.215658      4.375599
  C      -9.153147     -4.960846      4.020192
  C      -7.878825     -4.779405      3.440871
  C      -7.335178     -3.479709      3.152534
  O      -6.043609     -3.359424      3.222206
  C      -8.059923     -2.303059      2.749057
  F      -9.426981     -2.477390      2.757916
  S      -7.453145     -0.867362      2.227135
  C      -3.041089     -3.915602      5.382875
  C      -1.729081     -3.541002      5.728586
  C      -1.482661     -2.546800      6.671317
  C      -2.538412     -1.892302      7.308543
  C      -3.837217     -2.317465      7.058523
  C      -4.108786     -3.359447      6.152067
  C      -5.448299     -3.953676      6.174924
  O      -5.775299     -5.053972      5.733876
  C      -6.572754     -3.237955      6.913151
  F      -7.288300     -2.468666      6.061787
  S      -7.011026     -3.458095      8.447172
  H       0.022723     -4.002721      1.020323
  H       1.913693     -2.830232      1.962083
  H       1.582514     -1.001408      3.646489
  H      -0.731939     -0.354938      4.278483
  H      -6.954424     -8.077272      3.420744
  H      -9.135426     -8.327774      4.425220
  H     -10.592683     -6.329200      4.845031
  H      -9.760035     -4.082881      4.224775
  H      -0.885463     -3.956176      5.179591
  H      -0.451301     -2.249301      6.869196
  H      -2.349044     -1.076669      8.005837
  H      -4.664444     -1.863353      7.604303
  N      -5.298532     -3.410715      0.679413
  H      -5.139803     -2.397678      0.676206
  H      -6.315077     -3.533290      0.719826
  H      -4.986517     -3.777075     -0.222378
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.830623198854
  N      -2.599284     -3.591268      1.577054
  C      -2.314045     -4.461674      0.448605
  C      -2.045029     -5.823685      1.036987
  N      -3.227217     -6.116847      1.901014
  C      -4.191218     -6.891426      1.095288
  C      -5.441297     -7.055928      1.896276
  N      -5.787306     -5.791544      2.550476
  Mo     -4.346664     -4.195741      2.647102
  N      -3.269101     -4.740392      4.273978
  C      -2.261741     -5.791766      4.100083
  C      -2.815357     -6.821353      3.144723
  H      -2.031138     -6.267238      5.066525
  H      -1.315446     -5.377208      3.707662
  H      -3.696879     -7.287459      3.597573
  H      -2.078394     -7.606595      2.909336
  H      -6.268078     -7.392427      1.248581
  H      -5.284246     -7.864582      2.630785
  H      -4.379394     -6.326147      0.171327
  H      -3.761785     -7.869852      0.817971
  H      -1.486509     -4.095350     -0.174084
  H      -3.187507     -4.517317     -0.216471
  H      -1.143476     -5.783161      1.659425
  H      -1.924555     -6.628034      0.294184
  C      -1.515725     -2.884659      2.082095
  C      -0.179935     -3.196128      1.703440
  C       0.913717     -2.529863      2.242814
  C       0.735783     -1.512167      3.185535
  C      -0.553925     -1.156798      3.546575
  C      -1.682646     -1.800345      3.003146
  C      -3.030946     -1.425353      3.368410
  O      -3.997591     -2.267736      3.201766
  C      -3.428673     -0.143025      3.911199
  F      -4.713808     -0.181282      4.374597
  S      -2.625221      1.293251      3.984773
  C      -7.028844     -5.906533      3.196355
  C      -7.551479     -7.176217      3.556940
  C      -8.800307     -7.324735      4.143135
  C      -9.612062     -6.211052      4.385561
  C      -9.147014     -4.956012      4.033252
  C      -7.874707     -4.776862      3.450225
  C      -7.331212     -3.477048      3.161615
  O      -6.040100     -3.358148      3.234407
  C      -8.055814     -2.301360      2.756468
  F      -9.423380     -2.474566      2.765844
  S      -7.450596     -0.865193      2.230675
  C      -3.045872     -3.911625      5.382712
  C      -1.737447     -3.519716      5.723239
  C      -1.499440     -2.530892      6.673149
  C      -2.561469     -1.897811      7.322033
  C      -3.855807     -2.335727      7.071464
  C      -4.117399     -3.373718      6.157564
  C      -5.450828     -3.986077      6.182068
  O      -5.757966     -5.100475      5.764723
  C      -6.589103     -3.251745      6.883649
  F      -7.229293     -2.424542      6.025744
  S      -7.106855     -3.502942      8.386307
  H       0.026012     -3.995000      0.995180
  H       1.918066     -2.825120      1.932153
  H       1.593371     -1.004332      3.628038
  H      -0.718860     -0.362185      4.270803
  H      -6.960416     -8.076207      3.413025
  H      -9.138437     -8.324398      4.422184
  H     -10.588304     -6.323864      4.858121
  H      -9.750689     -4.076711      4.242447
  H      -0.891615     -3.919546      5.166252
  H      -0.471276     -2.221044      6.868473
  H      -2.379914     -1.087896      8.027977
  H      -4.686053     -1.898435      7.627052
  N      -5.301672     -3.398362      0.681686
  H      -5.139304     -2.386019      0.686518
  H      -6.318204     -3.519060      0.723616
  H      -4.989842     -3.759747     -0.221962
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.831062453060
  N      -2.596004     -3.592348      1.566886
  C      -2.312240     -4.467244      0.443520
  C      -2.043585     -5.826115      1.041255
  N      -3.226905     -6.117216      1.903650
  C      -4.191687     -6.890690      1.099192
  C      -5.442026     -7.053154      1.899598
  N      -5.787196     -5.786864      2.550010
  Mo     -4.342665     -4.190731      2.646031
  N      -3.264137     -4.729597      4.268835
  C      -2.260924     -5.786620      4.103831
  C      -2.815188     -6.818797      3.149458
  H      -2.035477     -6.259116      5.072768
  H      -1.311627     -5.377440      3.712918
  H      -3.696722     -7.282868      3.604658
  H      -2.079492     -7.605517      2.915159
  H      -6.268998     -7.391416      1.253043
  H      -5.285801     -7.859326      2.637305
  H      -4.380139     -6.324827      0.175653
  H      -3.764491     -7.870145      0.821827
  H      -1.484109     -4.103758     -0.179746
  H      -3.184259     -4.523765     -0.223082
  H      -1.144994     -5.776211      1.667406
  H      -1.917815     -6.636639      0.306065
  C      -1.511770     -2.886501      2.068075
  C      -0.175663     -3.193723      1.686070
  C       0.918917     -2.529218      2.223636
  C       0.744145     -1.513800      3.170653
  C      -0.544791     -1.161022      3.534762
  C      -1.675718     -1.802642      2.992500
  C      -3.021568     -1.427271      3.359923
  O      -3.990544     -2.267057      3.190840
  C      -3.418578     -0.145164      3.905586
  F      -4.704506     -0.185244      4.368735
  S      -2.614854      1.288443      3.985950
  C      -7.026887     -5.900753      3.198840
  C      -7.551334     -7.168445      3.562157
  C      -8.797802     -7.314669      4.154431
  C      -9.607033     -6.200205      4.401251
  C      -9.140920     -4.946077      4.044770
  C      -7.871766     -4.770807      3.455344
  C      -7.329256     -3.471247      3.160562
  O      -6.038753     -3.351481      3.238319
  C      -8.055401     -2.300533      2.747513
  F      -9.422953     -2.476359      2.754012
  S      -7.453528     -0.864063      2.214401
  C      -3.048483     -3.905781      5.384084
  C      -1.744648     -3.496225      5.720874
  C      -1.515976     -2.515744      6.680943
  C      -2.585214     -1.907535      7.342955
  C      -3.874134     -2.360101      7.091322
  C      -4.124012     -3.390955      6.166043
  C      -5.450003     -4.023788      6.187546
  O      -5.732241     -5.147635      5.782709
  C      -6.598397     -3.279021      6.864249
  F      -7.148883     -2.369839      6.026409
  S      -7.197685     -3.582993      8.325230
  H       0.029523     -3.991055      0.975484
  H       1.922318     -2.823528      1.909063
  H       1.602425     -1.007557      3.613368
  H      -0.709447     -0.369249      4.262422
  H      -6.963704     -8.070517      3.416249
  H      -9.136410     -8.313762      4.435005
  H     -10.580666     -6.311209      4.879430
  H      -9.742244     -4.065146      4.254883
  H      -0.897115     -3.878857      5.154106
  H      -0.491808     -2.192050      6.874458
  H      -2.412459     -1.104609      8.058956
  H      -4.708070     -1.941308      7.656524
  N      -5.305410     -3.390468      0.682752
  H      -5.145029     -2.377953      0.689583
  H      -6.321157     -3.514836      0.728114
  H      -4.992793     -3.752054     -0.219889
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.831492565811
  N      -2.591636     -3.594770      1.557422
  C      -2.310021     -4.473899      0.437870
  C      -2.041606     -5.829869      1.043129
  N      -3.225466     -6.118312      1.904596
  C      -4.191774     -6.890310      1.101363
  C      -5.442200     -7.050245      1.901792
  N      -5.786691     -5.782525      2.549195
  Mo     -4.336787     -4.186315      2.644410
  N      -3.261828     -4.724020      4.265173
  C      -2.260977     -5.784416      4.107046
  C      -2.815095     -6.816797      3.152795
  H      -2.040138     -6.255271      5.077766
  H      -1.308950     -5.378593      3.718904
  H      -3.697837     -7.278550      3.607928
  H      -2.079811     -7.604851      2.921233
  H      -6.269242     -7.390462      1.256231
  H      -5.286174     -7.854100      2.642128
  H      -4.380171     -6.323328      0.178490
  H      -3.767018     -7.870799      0.823819
  H      -1.481941     -4.114302     -0.187738
  H      -3.182047     -4.531703     -0.229175
  H      -1.144476     -5.773420      1.671058
  H      -1.911834     -6.644675      0.313292
  C      -1.506006     -2.888405      2.055109
  C      -0.170783     -3.193026      1.670043
  C       0.925204     -2.528472      2.203703
  C       0.753462     -1.512978      3.151954
  C      -0.534939     -1.162447      3.519883
  C      -1.667538     -1.804500      2.980892
  C      -3.011739     -1.429838      3.351594
  O      -3.981397     -2.268484      3.181144
  C      -3.408020     -0.148595      3.901819
  F      -4.694536     -0.190859      4.364384
  S      -2.604516      1.283404      3.990418
  C      -7.023350     -5.894267      3.202980
  C      -7.548482     -7.160879      3.569691
  C      -8.791691     -7.304813      4.169442
  C      -9.598262     -6.189604      4.420863
  C      -9.132323     -4.936290      4.059971
  C      -7.866800     -4.763931      3.462875
  C      -7.323706     -3.464426      3.164054
  O      -6.033128     -3.346539      3.242308
  C      -8.050873     -2.296469      2.748349
  F      -9.418083     -2.474499      2.752330
  S      -7.450186     -0.858575      2.214950
  C      -3.053768     -3.902910      5.385978
  C      -1.755804     -3.475684      5.720469
  C      -1.538618     -2.500255      6.688285
  C      -2.615697     -1.915166      7.359298
  C      -3.898670     -2.384162      7.106405
  C      -4.135099     -3.409171      6.171442
  C      -5.455211     -4.060089      6.189397
  O      -5.712938     -5.192706      5.798413
  C      -6.613254     -3.304381      6.840331
  F      -7.065781     -2.315871      6.034556
  S      -7.301439     -3.662319      8.248330
  H       0.031913     -3.990992      0.959270
  H       1.927568     -2.822474      1.885609
  H       1.612350     -1.006317      3.592754
  H      -0.698886     -0.372197      4.249483
  H      -6.964272     -8.064771      3.421397
  H      -9.129839     -8.303411      4.452493
  H     -10.568989     -6.298828      4.905246
  H      -9.731682     -4.054376      4.271893
  H      -0.906223     -3.843732      5.146710
  H      -0.519396     -2.161563      6.881936
  H      -2.452558     -1.116495      8.082237
  H      -4.737369     -1.982618      7.677854
  N      -5.305509     -3.380407      0.683609
  H      -5.144587     -2.368184      0.695828
  H      -6.320809     -3.506727      0.730353
  H      -4.992789     -3.740189     -0.219621
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.831953752820
  N      -2.586586     -3.595341      1.546864
  C      -2.307888     -4.479278      0.430784
  C      -2.040008     -5.831903      1.043171
  N      -3.224385     -6.117379      1.904218
  C      -4.193022     -6.887146      1.101523
  C      -5.443342     -7.044667      1.902719
  N      -5.785338     -5.776710      2.550032
  Mo     -4.329265     -4.181827      2.643483
  N      -3.258985     -4.721284      4.262697
  C      -2.261137     -5.785158      4.110049
  C      -2.815956     -6.815137      3.154023
  H      -2.046316     -6.256083      5.082114
  H      -1.305436     -5.382738      3.726785
  H      -3.700692     -7.274851      3.607104
  H      -2.081070     -7.604300      2.924282
  H      -6.271161     -7.384791      1.257940
  H      -5.287428     -7.848031      2.643538
  H      -4.380636     -6.318662      0.179450
  H      -3.770822     -7.868528      0.823358
  H      -1.479362     -4.124206     -0.197085
  H      -3.180406     -4.535934     -0.237169
  H      -1.144320     -5.770228      1.672890
  H      -1.906148     -6.650429      0.318114
  C      -1.498786     -2.889686      2.042689
  C      -0.165382     -3.194479      1.654868
  C       0.932757     -2.530330      2.184776
  C       0.764375     -1.514442      3.133362
  C      -0.523331     -1.164565      3.505644
  C      -1.657566     -1.806436      2.969675
  C      -3.000641     -1.432438      3.344066
  O      -3.969946     -2.270661      3.173245
  C      -3.396153     -0.151569      3.898263
  F      -4.682275     -0.196028      4.361550
  S      -2.593536      1.280061      3.992619
  C      -7.017593     -5.885853      3.211334
  C      -7.541484     -7.152110      3.582739
  C      -8.780543     -7.293947      4.191327
  C      -9.584907     -6.178113      4.446519
  C      -9.121012     -4.925594      4.080031
  C      -7.859535     -4.755137      3.474235
  C      -7.316010     -3.455688      3.170652
  O      -6.024885     -3.339946      3.246973
  C      -8.045081     -2.290296      2.754284
  F      -9.411621     -2.471416      2.758227
  S      -7.445763     -0.851150      2.221366
  C      -3.059738     -3.900634      5.387470
  C      -1.768893     -3.456287      5.722090
  C      -1.566483     -2.483268      6.696045
  C      -2.652700     -1.920230      7.371459
  C      -3.929173     -2.406295      7.115088
  C      -4.149324     -3.426717      6.171775
  C      -5.462599     -4.097428      6.183313
  O      -5.690373     -5.239900      5.807394
  C      -6.632678     -3.334934      6.806152
  F      -6.984191     -2.272549      6.046268
  S      -7.417973     -3.746632      8.147147
  H       0.033127     -3.994009      0.944635
  H       1.933937     -2.825271      1.863869
  H       1.624251     -1.007699      3.571968
  H      -0.685444     -0.375896      4.237391
  H      -6.959815     -8.057205      3.432120
  H      -9.116990     -8.291996      4.478478
  H     -10.552450     -6.285765      4.937587
  H      -9.719403     -4.043306      4.293336
  H      -0.916369     -3.812092      5.144520
  H      -0.553344     -2.128552      6.892688
  H      -2.500748     -1.123652      8.099082
  H      -4.774009     -2.020593      7.688810
  N      -5.303253     -3.372435      0.687304
  H      -5.144166     -2.360074      0.701761
  H      -6.317854     -3.502835      0.737546
  H      -4.993489     -3.731330     -0.217182
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670655-mszY/orca E -7245.832392944435
  N      -2.582530     -3.595758      1.537597
  C      -2.307251     -4.484610      0.423965
  C      -2.038314     -5.833539      1.042902
  N      -3.222215     -6.115713      1.905064
  C      -4.193420     -6.884376      1.103539
  C      -5.443215     -7.039286      1.906461
  N      -5.783190     -5.770831      2.553170
  Mo     -4.321815     -4.177426      2.642032
  N      -3.256851     -4.719416      4.260885
  C      -2.259860     -5.783924      4.112364
  C      -2.814503     -6.812747      3.155738
  H      -2.049267     -6.254646      5.085563
  H      -1.301870     -5.382594      3.733109
  H      -3.700393     -7.271663      3.607052
  H      -2.079200     -7.602044      2.927470
  H      -6.271908     -7.379852      1.262922
  H      -5.286509     -7.842066      2.647626
  H      -4.380616     -6.315380      0.181731
  H      -3.773153     -7.866528      0.825396
  H      -1.479469     -4.134051     -0.207599
  H      -3.181582     -4.541257     -0.242844
  H      -1.142866     -5.767027      1.672607
  H      -1.901646     -6.655439      0.322068
  C      -1.492378     -2.889731      2.030070
  C      -0.161289     -3.196383      1.637830
  C       0.939537     -2.532803      2.163699
  C       0.774923     -1.516997      3.112535
  C      -0.511426     -1.166224      3.490132
  C      -1.647749     -1.807144      2.957658
  C      -2.989958     -1.432375      3.336041
  O      -3.959180     -2.270453      3.165610
  C      -3.383005     -0.151645      3.893115
  F      -4.668878     -0.195189      4.356150
  S      -2.578587      1.279105      3.991785
  C      -7.011815     -5.877971      3.221194
  C      -7.534534     -7.144317      3.595964
  C      -8.769700     -7.284339      4.212563
  C      -9.571540     -6.167653      4.471821
  C      -9.109635     -4.915854      4.101107
  C      -7.851709     -4.746555      3.487375
  C      -7.307804     -3.447475      3.179904
  O      -6.015908     -3.334274      3.252813
  C      -8.038131     -2.282967      2.764886
  F      -9.404218     -2.465975      2.770308
  S      -7.439097     -0.843252      2.233461
  C      -3.066930     -3.898845      5.389064
  C      -1.782855     -3.439709      5.725276
  C      -1.595092     -2.470086      6.706487
  C      -2.689209     -1.928982      7.386401
  C      -3.959587     -2.429685      7.124966
  C      -4.164392     -3.443319      6.171785
  C      -5.470997     -4.131453      6.174458
  O      -5.669503     -5.283473      5.816140
  C      -6.656193     -3.363718      6.763349
  F      -6.910331     -2.239119      6.057642
  S      -7.542483     -3.822075      8.023944
  H       0.032411     -3.997238      0.927947
  H       1.939325     -2.828926      1.839589
  H       1.636416     -1.010500      3.548263
  H      -0.670009     -0.378634      4.223695
  H      -6.955024     -8.050208      3.442684
  H      -9.104711     -8.281951      4.502980
  H     -10.536203     -6.273905      4.968882
  H      -9.706795     -4.033292      4.316731
  H      -0.927034     -3.783576      5.145110
  H      -0.587925     -2.101065      6.907469
  H      -2.547729     -1.135711      8.119790
  H      -4.809907     -2.060080      7.701287
  N      -5.300281     -3.364629      0.691117
  H      -5.141630     -2.352346      0.708629
  H      -6.314386     -3.497684      0.744606
  H      -4.993991     -3.721163     -0.215688
