73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7299.811531069535
  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
  N      -4.590954     -4.997221     -0.245686
  H      -5.157626     -5.820990     -0.393887
  H      -3.666384     -5.151577     -0.623866
  H      -5.017295     -4.206857     -0.709622
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7299.916116585485
  N      -3.044410     -3.527870      1.980687
  C      -3.030159     -4.137301      0.658141
  C      -2.513507     -5.583363      0.889688
  N      -3.327822     -6.136420      2.019673
  C      -4.336352     -7.095990      1.504847
  C      -5.463149     -7.153358      2.523249
  N      -5.791803     -5.757505      2.819354
  Mo     -4.357848     -4.341950      3.199158
  N      -2.870900     -4.938163      4.365264
  C      -1.802005     -5.808955      3.887975
  C      -2.450567     -6.841406      2.982716
  H      -1.306072     -6.318768      4.722079
  H      -1.050093     -5.215601      3.343387
  H      -3.058644     -7.510448      3.599882
  H      -1.697717     -7.441791      2.457209
  H      -6.326120     -7.676874      2.095866
  H      -5.152133     -7.683196      3.436749
  H      -4.754737     -6.719634      0.576708
  H      -3.882151     -8.077248      1.320407
  H      -2.414555     -3.566039     -0.050567
  H      -4.098164     -4.141523      0.241283
  H      -1.459015     -5.549272      1.178855
  H      -2.603655     -6.204495     -0.008389
  C      -2.049039     -2.611135      2.251401
  C      -0.811507     -2.615102      1.579581
  C       0.179745     -1.703658      1.886054
  C      -0.020844     -0.743156      2.877610
  C      -1.229472     -0.689952      3.539892
  C      -2.258239     -1.596642      3.236006
  C      -3.549673     -1.532370      3.873702
  O      -4.236660     -2.619151      3.999578
  C      -4.172853     -0.333690      4.334276
  F      -5.366161     -0.591737      4.946939
  S      -3.737560      1.233721      4.126116
  C      -7.088330     -5.495757      3.192208
  C      -7.875312     -6.469844      3.839455
  C      -9.160284     -6.196676      4.255763
  C      -9.734287     -4.945217      4.020993
  C      -9.015010     -3.979848      3.350833
  C      -7.704071     -4.226772      2.908509
  C      -6.953301     -3.282204      2.109055
  O      -5.678704     -3.375645      2.090185
  C      -7.516807     -2.262111      1.263005
  F      -8.862397     -2.203756      1.168230
  S      -6.606959     -1.206354      0.393199
  C      -2.596383     -4.254527      5.535101
  C      -1.274114     -3.992762      5.940644
  C      -0.998844     -3.223804      7.052631
  C      -2.035469     -2.695141      7.822510
  C      -3.342090     -2.975773      7.488803
  C      -3.660944     -3.772707      6.373758
  C      -5.021175     -4.180946      6.092994
  O      -5.346743     -4.587737      4.913390
  C      -6.066611     -4.256687      7.074861
  F      -7.259709     -4.579360      6.500702
  S      -6.032787     -4.100470      8.708363
  H      -0.597986     -3.365333      0.829894
  H       1.127397     -1.754396      1.365836
  H       0.768652     -0.052174      3.137544
  H      -1.379016      0.023993      4.337106
  H      -7.440866     -7.429252      4.084012
  H      -9.720033     -6.953025      4.790352
  H     -10.734697     -4.730370      4.370453
  H      -9.457137     -3.008149      3.184997
  H      -0.446386     -4.338115      5.338601
  H       0.029486     -3.005951      7.308595
  H      -1.818345     -2.062827      8.671805
  H      -4.146551     -2.556045      8.073291
  N      -4.515810     -4.732525      1.067047
  N      -4.640764     -5.007544     -0.342576
  H      -5.221466     -5.833400     -0.502768
  H      -3.717954     -5.173131     -0.746785
  H      -5.074047     -4.207500     -0.812600
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7299.994347080755
  N      -3.029733     -3.517812      1.978901
  C      -3.007062     -4.125301      0.656586
  C      -2.482790     -5.586916      0.896977
  N      -3.310762     -6.150900      2.026971
  C      -4.320743     -7.119534      1.516491
  C      -5.456470     -7.162895      2.528427
  N      -5.805567     -5.763568      2.818846
  Mo     -4.363550     -4.339318      3.200119
  N      -2.863334     -4.944819      4.369159
  C      -1.791527     -5.815295      3.896842
  C      -2.433100     -6.852246      2.996057
  H      -1.296816     -6.321590      4.735187
  H      -1.037274     -5.222636      3.352237
  H      -3.043403     -7.521885      3.611940
  H      -1.674969     -7.453595      2.475964
  H      -6.315656     -7.695216      2.101475
  H      -5.145095     -7.683134      3.448892
  H      -4.739328     -6.759777      0.585059
  H      -3.861177     -8.101864      1.343339
  H      -2.386905     -3.541158     -0.044682
  H      -4.105813     -4.120845      0.199455
  H      -1.431827     -5.550917      1.202987
  H      -2.555605     -6.209707     -0.004692
  C      -2.030621     -2.601677      2.257614
  C      -0.789583     -2.615275      1.589118
  C       0.207998     -1.706065      1.898011
  C       0.005678     -0.742409      2.889205
  C      -1.209763     -0.683010      3.547009
  C      -2.243763     -1.585191      3.240402
  C      -3.540535     -1.513738      3.874269
  O      -4.234268     -2.603030      3.999667
  C      -4.166637     -0.311667      4.336089
  F      -5.361784     -0.574624      4.946280
  S      -3.730091      1.255959      4.132748
  C      -7.107466     -5.499201      3.191900
  C      -7.890873     -6.478132      3.837655
  C      -9.179379     -6.209344      4.258331
  C      -9.756939     -4.956326      4.029740
  C      -9.038303     -3.984479      3.360956
  C      -7.725340     -4.225079      2.913409
  C      -6.981063     -3.264611      2.118057
  O      -5.704950     -3.349586      2.087470
  C      -7.556368     -2.235894      1.278908
  F      -8.905458     -2.197075      1.201766
  S      -6.670208     -1.162636      0.404947
  C      -2.593529     -4.256587      5.542906
  C      -1.269149     -3.995283      5.947142
  C      -0.991399     -3.221726      7.059471
  C      -2.029040     -2.689155      7.828702
  C      -3.339230     -2.970766      7.494787
  C      -3.661202     -3.771520      6.381015
  C      -5.027667     -4.177100      6.103853
  O      -5.361686     -4.585870      4.923265
  C      -6.076697     -4.249529      7.091717
  F      -7.271284     -4.567283      6.514234
  S      -6.040869     -4.093167      8.724235
  H      -0.577305     -3.371706      0.839954
  H       1.160286     -1.762495      1.380539
  H       0.799199     -0.052494      3.153157
  H      -1.361159      0.034627      4.343935
  H      -7.451589     -7.439866      4.077804
  H      -9.737646     -6.971708      4.792210
  H     -10.759797     -4.743894      4.383096
  H      -9.483604     -3.010584      3.200611
  H      -0.440792     -4.344650      5.342878
  H       0.040492     -3.003709      7.314619
  H      -1.810827     -2.052263      8.678196
  H      -4.144980     -2.547506      8.079597
  N      -4.532105     -4.728137      1.015300
  N      -4.681024     -5.026277     -0.446936
  H      -5.270721     -5.852015     -0.613627
  H      -3.760194     -5.201662     -0.868321
  H      -5.117953     -4.223544     -0.925060
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.053065647605
  N      -3.016086     -3.510871      1.976006
  C      -2.986214     -4.117200      0.657790
  C      -2.455924     -5.589392      0.906646
  N      -3.294593     -6.162138      2.034885
  C      -4.305562     -7.137848      1.530513
  C      -5.450298     -7.168115      2.535038
  N      -5.818118     -5.768079      2.818315
  Mo     -4.368613     -4.335907      3.201638
  N      -2.855895     -4.949731      4.374322
  C      -1.781619     -5.818993      3.906496
  C      -2.416997     -6.859225      3.009660
  H      -1.288013     -6.321686      4.748838
  H      -1.024873     -5.227550      3.361968
  H      -3.029845     -7.528975      3.624216
  H      -1.654756     -7.461716      2.494301
  H      -6.305591     -7.708842      2.108416
  H      -5.139790     -7.679385      3.462247
  H      -4.722445     -6.792958      0.594549
  H      -3.841831     -8.121404      1.369407
  H      -2.364477     -3.522164     -0.037412
  H      -4.113878     -4.098886      0.158782
  H      -1.408511     -5.551853      1.228324
  H      -2.512686     -6.214128      0.002750
  C      -2.014127     -2.596734      2.262331
  C      -0.769953     -2.620156      1.597671
  C       0.232971     -1.713866      1.908883
  C       0.029476     -0.747024      2.899079
  C      -1.191107     -0.680755      3.551923
  C      -2.230425     -1.577872      3.243210
  C      -3.530207     -1.497796      3.874362
  O      -4.230885     -2.586051      4.000889
  C      -4.155942     -0.291181      4.337769
  F      -5.351363     -0.556012      4.948005
  S      -3.714301      1.274387      4.137250
  C      -7.122983     -5.503012      3.190225
  C      -7.902300     -6.487669      3.833114
  C      -9.193499     -6.224882      4.257714
  C      -9.774987     -4.970935      4.036708
  C      -9.058029     -3.992403      3.371044
  C      -7.743310     -4.225030      2.918337
  C      -7.006676     -3.248511      2.129261
  O      -5.730949     -3.321837      2.085040
  C      -7.595141     -2.211439      1.298005
  F      -8.947180     -2.193530      1.237825
  S      -6.734217     -1.120826      0.422533
  C      -2.591945     -4.257420      5.551133
  C      -1.266439     -3.995998      5.954900
  C      -0.987419     -3.218121      7.067027
  C      -2.026225     -2.682270      7.834406
  C      -3.338569     -2.965381      7.499523
  C      -3.662313     -3.769841      6.387469
  C      -5.033518     -4.172520      6.113797
  O      -5.376785     -4.582886      4.934579
  C      -6.085005     -4.241586      7.107751
  F      -7.280832     -4.553897      6.527480
  S      -6.045767     -4.085439      8.738798
  H      -0.558965     -3.382236      0.850041
  H       1.189227     -1.776293      1.394590
  H       0.826668     -0.058839      3.166614
  H      -1.343682      0.040712      4.347798
  H      -7.457793     -7.450907      4.067775
  H      -9.749455     -6.993735      4.789579
  H     -10.779759     -4.761840      4.393743
  H      -9.507049     -3.017163      3.217419
  H      -0.437506     -4.348836      5.349399
  H       0.047096     -2.999723      7.321779
  H      -1.808116     -2.041004      8.683668
  H      -4.145791     -2.539221      8.083754
  N      -4.548855     -4.720649      0.961963
  N      -4.720072     -5.040218     -0.554773
  H      -5.317521     -5.863123     -0.725823
  H      -3.803624     -5.224400     -0.989998
  H      -5.157933     -4.236870     -1.037897
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.097767625151
  N      -3.003263     -3.507211      1.972983
  C      -2.967474     -4.114696      0.662585
  C      -2.433543     -5.591456      0.918480
  N      -3.279699     -6.169610      2.042592
  C      -4.291833     -7.149356      1.544568
  C      -5.444950     -7.168535      2.541511
  N      -5.828591     -5.770395      2.817335
  Mo     -4.372471     -4.331844      3.203621
  N      -2.848725     -4.951952      4.380158
  C      -1.772312     -5.819161      3.915841
  C      -2.402616     -6.861948      3.022350
  H      -1.279409     -6.318194      4.761702
  H      -1.013173     -5.229312      3.371357
  H      -3.018029     -7.531373      3.635714
  H      -1.637602     -7.465750      2.510725
  H      -6.296455     -7.716559      2.114699
  H      -5.136665     -7.672608      3.474666
  H      -4.704962     -6.815714      0.601934
  H      -3.825913     -8.134501      1.395279
  H      -2.347580     -3.511797     -0.029556
  H      -4.123305     -4.077922      0.121653
  H      -1.389350     -5.552880      1.253490
  H      -2.476901     -6.218348      0.014256
  C      -1.999441     -2.595830      2.266417
  C      -0.752157     -2.628763      1.606215
  C       0.254861     -1.725812      1.919595
  C       0.050691     -0.755563      2.908115
  C      -1.173459     -0.681992      3.555544
  C      -2.217991     -1.574028      3.245138
  C      -3.518695     -1.484988      3.874333
  O      -4.226330     -2.569292      4.003094
  C      -4.141395     -0.272801      4.339772
  F      -5.335581     -0.536936      4.952168
  S      -3.691796      1.289032      4.140590
  C      -7.134392     -5.506896      3.186910
  C      -7.909922     -6.498420      3.825175
  C      -9.202932     -6.243114      4.252938
  C      -9.788575     -4.988517      4.041186
  C      -9.074134     -4.002980      3.380858
  C      -7.757744     -4.226153      2.923321
  C      -7.029303     -3.234038      2.142946
  O      -5.755025     -3.293308      2.084146
  C      -7.631688     -2.189049      1.320200
  F      -8.985940     -2.191807      1.274468
  S      -6.795401     -1.082146      0.446096
  C      -2.591200     -4.256295      5.559451
  C      -1.265411     -3.994020      5.963642
  C      -0.986290     -3.212346      7.075221
  C      -2.026429     -2.674067      7.839880
  C      -3.339642     -2.959211      7.503360
  C      -3.663759     -3.767107      6.393185
  C      -5.038288     -4.166993      6.122380
  O      -5.390628     -4.578363      4.945983
  C      -6.091106     -4.233158      7.122289
  F      -7.288121     -4.539541      6.540070
  S      -6.047464     -4.078084      8.751775
  H      -0.542126     -3.395974      0.861182
  H       1.214470     -1.794408      1.408955
  H       0.851134     -0.069624      3.178697
  H      -1.326681      0.043416      4.349546
  H      -7.460224     -7.462542      4.053169
  H      -9.756057     -7.018947      4.781097
  H     -10.794790     -4.783697      4.401537
  H      -9.527312     -3.027172      3.235353
  H      -0.435854     -4.349498      5.357807
  H       0.049920     -2.993322      7.329986
  H      -1.809553     -2.028850      8.688625
  H      -4.148506     -2.531016      8.086337
  N      -4.565085     -4.710771      0.910553
  N      -4.759389     -5.053632     -0.661983
  H      -5.363744     -5.872352     -0.832386
  H      -3.849634     -5.246411     -1.109394
  H      -5.196757     -4.251373     -1.148112
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.132728184751
  N      -2.991241     -3.506781      1.970418
  C      -2.950903     -4.118108      0.670735
  C      -2.415796     -5.593638      0.931864
  N      -3.266125     -6.174234      2.050127
  C      -4.279551     -7.155817      1.558817
  C      -5.439886     -7.165632      2.548312
  N      -5.836498     -5.770956      2.816102
  Mo     -4.374861     -4.327705      3.205520
  N      -2.842269     -4.951508      4.386222
  C      -1.763816     -5.816004      3.924745
  C      -2.390033     -6.861352      3.034362
  H      -1.271242     -6.311148      4.773741
  H      -1.002493     -5.228035      3.380240
  H      -3.007836     -7.529930      3.646974
  H      -1.623435     -7.466733      2.525719
  H      -6.287523     -7.720361      2.121040
  H      -5.134848     -7.663806      3.486768
  H      -4.686719     -6.831211      0.608954
  H      -3.813254     -8.142983      1.421379
  H      -2.336307     -3.510417     -0.021918
  H      -4.134519     -4.057625      0.088962
  H      -1.374250     -5.554119      1.277255
  H      -2.448950     -6.222889      0.028630
  C      -1.986619     -2.598414      2.270285
  C      -0.736130     -2.640192      1.614968
  C       0.273750     -1.740763      1.930263
  C       0.069385     -0.766715      2.916512
  C      -1.157042     -0.685610      3.558241
  C      -2.206500     -1.572970      3.246415
  C      -3.506536     -1.475383      3.873848
  O      -4.220979     -2.553702      4.005458
  C      -4.124450     -0.256845      4.341506
  F      -5.316232     -0.518420      4.957433
  S      -3.665280      1.300235      4.142491
  C      -7.141685     -5.510824      3.182570
  C      -7.914320     -6.509717      3.815163
  C      -9.208273     -6.262447      4.245314
  C      -9.797917     -5.007250      4.043742
  C      -9.086411     -4.014952      3.390191
  C      -7.768476     -4.228185      2.928218
  C      -7.048299     -3.221710      2.158150
  O      -5.775887     -3.265299      2.084716
  C      -7.665136     -2.169568      1.344147
  F      -9.020817     -2.191808      1.309746
  S      -6.851800     -1.047552      0.474033
  C      -2.591267     -4.253329      5.567536
  C      -1.265814     -3.989539      5.972777
  C      -0.987478     -3.204629      7.083574
  C      -2.029082     -2.664735      7.845025
  C      -3.342228     -2.952422      7.506505
  C      -3.665483     -3.763501      6.398212
  C      -5.042024     -4.161269      6.129151
  O      -5.402181     -4.572872      4.955883
  C      -6.095433     -4.225877      7.134222
  F      -7.293386     -4.526331      6.550433
  S      -6.047547     -4.073655      8.762470
  H      -0.526667     -3.412072      0.873487
  H       1.236131     -1.815583      1.423657
  H       0.872657     -0.083399      3.189509
  H      -1.310561      0.043812      4.349593
  H      -7.459958     -7.474244      4.035971
  H      -9.758395     -7.045145      4.768642
  H     -10.805038     -4.807067      4.407061
  H      -9.543769     -3.039174      3.253623
  H      -0.435607     -4.346782      5.367278
  H       0.049605     -2.984758      7.338603
  H      -1.814297     -2.016045      8.692978
  H      -4.152777     -2.523082      8.087800
  N      -4.579806     -4.697859      0.862498
  N      -4.798954     -5.064493     -0.767092
  H      -5.409853     -5.878194     -0.933042
  H      -3.897631     -5.265406     -1.226481
  H      -5.234844     -4.263152     -1.252882
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.161130699021
  N      -2.979613     -3.508926      1.968926
  C      -2.936387     -4.127760      0.681323
  C      -2.402090     -5.596848      0.945547
  N      -3.253709     -6.176949      2.057344
  C      -4.268890     -7.158217      1.572312
  C      -5.435029     -7.160663      2.554764
  N      -5.841685     -5.770167      2.814610
  Mo     -4.375541     -4.323986      3.207159
  N      -2.836410     -4.948609      4.392293
  C      -1.755864     -5.810045      3.932996
  C      -2.378928     -6.858505      3.045817
  H      -1.263179     -6.301029      4.784770
  H      -0.992697     -5.224133      3.388255
  H      -2.998730     -7.525664      3.658434
  H      -1.611733     -7.465810      2.539616
  H      -6.278814     -7.721296      2.126542
  H      -5.134042     -7.654618      3.497638
  H      -4.667984     -6.839809      0.614938
  H      -3.804038     -8.147903      1.446216
  H      -2.330504     -3.518400     -0.016203
  H      -4.148136     -4.039156      0.061038
  H      -1.362266     -5.556425      1.297754
  H      -2.428657     -6.228850      0.044240
  C      -1.975356     -2.603251      2.274337
  C      -0.721553     -2.652788      1.623971
  C       0.290060     -1.756715      1.940883
  C       0.085791     -0.778530      2.924540
  C      -1.142020     -0.690085      3.560576
  C      -2.195899     -1.573550      3.247512
  C      -3.494262     -1.468570      3.873238
  O      -4.215255     -2.539938      4.007842
  C      -4.106693     -0.243402      4.343366
  F      -5.295237     -0.501685      4.963598
  S      -3.637893      1.308690      4.143839
  C      -7.145444     -5.514561      3.177575
  C      -7.916505     -6.520912      3.803494
  C      -9.210827     -6.281521      4.235213
  C      -9.803976     -5.025513      4.044454
  C      -9.095228     -4.026865      3.398802
  C      -7.775828     -4.230514      2.933002
  C      -7.063385     -3.211262      2.174310
  O      -5.792928     -3.238618      2.087142
  C      -7.694409     -2.152599      1.368912
  F      -9.050735     -2.192417      1.342166
  S      -6.901148     -1.016623      0.505186
  C      -2.591636     -4.248661      5.575354
  C      -1.266928     -3.982698      5.982058
  C      -0.990131     -3.195030      7.092032
  C      -2.033421     -2.654294      7.850116
  C      -3.345903     -2.945051      7.509460
  C      -3.667159     -3.759123      6.402899
  C      -5.044588     -4.155797      6.134253
  O      -5.410549     -4.566888      4.963507
  C      -6.098216     -4.220655      7.143285
  F      -7.296833     -4.515501      6.558036
  S      -6.046810     -4.073401      8.770809
  H      -0.512266     -3.428943      0.886652
  H       1.254765     -1.837514      1.438503
  H       0.891496     -0.097945      3.199367
  H      -1.295726      0.043276      4.348785
  H      -7.458390     -7.485713      4.016872
  H      -9.758246     -7.070740      4.752770
  H     -10.811605     -4.829943      4.410343
  H      -9.556359     -3.051377      3.271629
  H      -0.435939     -4.340830      5.377356
  H       0.047188     -2.974022      7.347535
  H      -1.821354     -2.002546      8.697109
  H      -4.158219     -2.515441      8.088880
  N      -4.591938     -4.682526      0.819299
  N      -4.839340     -5.074312     -0.867594
  H      -5.456648     -5.883205     -1.024803
  H      -3.947565     -5.282943     -1.339190
  H      -5.273721     -4.273065     -1.350239
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.184978988969
  N      -2.968346     -3.512902      1.968886
  C      -2.923822     -4.142835      0.693272
  C      -2.391121     -5.601601      0.959259
  N      -3.242047     -6.178995      2.064811
  C      -4.259145     -7.158595      1.585154
  C      -5.429940     -7.155279      2.560782
  N      -5.844297     -5.768761      2.812916
  Mo     -4.374645     -4.321183      3.208339
  N      -2.831256     -4.943843      4.398329
  C      -1.748440     -5.802119      3.941036
  C      -2.368936     -6.854599      3.057653
  H      -1.255332     -6.288544      4.795433
  H      -0.983826     -5.218384      3.395746
  H      -2.990288     -7.519776      3.671159
  H      -1.601695     -7.464148      2.553832
  H      -6.269822     -7.721214      2.131098
  H      -5.133597     -7.646307      3.507346
  H      -4.648155     -6.844204      0.620649
  H      -3.797028     -8.151159      1.469896
  H      -2.329512     -3.534453     -0.013066
  H      -4.164195     -4.022372      0.037079
  H      -1.352089     -5.560032      1.315092
  H      -2.413957     -6.236728      0.060398
  C      -1.965619     -2.609402      2.278560
  C      -0.708644     -2.665403      1.632605
  C       0.303830     -1.772315      1.950646
  C       0.099917     -0.789837      2.931696
  C      -1.128645     -0.694560      3.562503
  C      -2.186356     -1.575040      3.248533
  C      -3.482534     -1.464150      3.872638
  O      -4.209822     -2.528443      4.010077
  C      -4.089516     -0.232556      4.345484
  F      -5.274401     -0.487617      4.970310
  S      -3.612122      1.314883      4.145085
  C      -7.146448     -5.518039      3.172307
  C      -7.917325     -6.531378      3.790851
  C      -9.211681     -6.299001      4.223497
  C      -9.807536     -5.041879      4.043798
  C      -9.100917     -4.037532      3.406612
  C      -7.780207     -4.232763      2.937600
  C      -7.074524     -3.202425      2.190758
  O      -5.806049     -3.214005      2.091452
  C      -7.718747     -2.137501      1.393838
  F      -9.074996     -2.192560      1.371200
  S      -6.941994     -0.988361      0.538931
  C      -2.592154     -4.242777      5.582861
  C      -1.268436     -3.974142      5.991182
  C      -0.993768     -3.184073      7.100367
  C      -2.038967     -2.643103      7.855133
  C      -3.350473     -2.937361      7.512441
  C      -3.668794     -3.754303      6.407407
  C      -5.046102     -4.151107      6.137762
  O      -5.415402     -4.561094      4.968432
  C      -6.099940     -4.218163      7.149264
  F      -7.298856     -4.508065      6.562405
  S      -6.046008     -4.077882      8.776553
  H      -0.499461     -3.445468      0.899621
  H       1.270439     -1.858567      1.452311
  H       0.907746     -0.111895      3.207730
  H      -1.282466      0.042509      4.347409
  H      -7.456619     -7.496589      3.996882
  H      -9.757014     -7.094132      4.734751
  H     -10.815349     -4.850498      4.411963
  H      -9.564991     -3.062264      3.288917
  H      -0.436503     -4.332433      5.387552
  H       0.043343     -2.961628      7.356501
  H      -1.829956     -1.988596      8.701039
  H      -4.164629     -2.508205      8.089962
  N      -4.600696     -4.665306      0.781252
  N      -4.880792     -5.082333     -0.962882
  H      -5.504428     -5.886722     -1.108048
  H      -3.999447     -5.298035     -1.448009
  H      -5.314148     -4.279736     -1.439464
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.205582599533
  N      -2.957274     -3.518000      1.970298
  C      -2.912963     -4.162552      0.705680
  C      -2.382405     -5.608696      0.972158
  N      -3.231233     -6.181682      2.072589
  C      -4.250667     -7.158676      1.597137
  C      -5.424895     -7.150489      2.566328
  N      -5.844761     -5.767164      2.811092
  Mo     -4.372417     -4.319453      3.209039
  N      -2.826768     -4.937793      4.404372
  C      -1.741605     -5.793260      3.948843
  C      -2.360068     -6.850942      3.070157
  H      -1.247752     -6.274683      4.805783
  H      -0.975975     -5.211895      3.402459
  H      -2.982546     -7.513477      3.685572
  H      -1.593107     -7.463153      2.568962
  H      -6.261021     -7.721087      2.134901
  H      -5.133616     -7.639507      3.516026
  H      -4.628452     -6.846696      0.625848
  H      -3.792366     -8.154439      1.492166
  H      -2.332552     -3.557546     -0.012997
  H      -4.181644     -4.006603      0.016040
  H      -1.343212     -5.566149      1.328653
  H      -2.404400     -6.246932      0.075701
  C      -1.957070     -2.616071      2.282683
  C      -0.697232     -2.676982      1.640196
  C       0.315335     -1.786171      1.958786
  C       0.111755     -0.799500      2.937415
  C      -1.117170     -0.698311      3.563730
  C      -2.177965     -1.576861      3.249351
  C      -3.471778     -1.461641      3.872233
  O      -4.205248     -2.519246      4.012269
  C      -4.073656     -0.224236      4.348221
  F      -5.254692     -0.476662      4.977895
  S      -3.589330      1.319258      4.146830
  C      -7.145580     -5.521176      3.167122
  C      -7.917371     -6.540953      3.777445
  C      -9.211709     -6.314662      4.210547
  C      -9.809453     -5.056165      4.042248
  C      -9.104136     -4.046565      3.414004
  C      -7.782281     -4.234683      2.942378
  C      -7.082103     -3.194528      2.207727
  O      -5.815660     -3.191473      2.098268
  C      -7.737899     -2.123142      1.419229
  F      -9.093438     -2.191277      1.397068
  S      -6.973689     -0.961376      0.575643
  C      -2.592627     -4.236087      5.590170
  C      -1.270043     -3.964374      6.000190
  C      -0.998057     -3.171984      7.108594
  C      -2.045387     -2.631090      7.860084
  C      -3.355750     -2.929200      7.515572
  C      -3.670340     -3.749086      6.411935
  C      -5.046570     -4.147146      6.139958
  O      -5.416673     -4.555594      4.970861
  C      -6.100996     -4.218207      7.152339
  F      -7.299751     -4.503741      6.563380
  S      -6.045640     -4.086658      8.779726
  H      -0.488184     -3.460609      0.911396
  H       1.283517     -1.876965      1.464077
  H       0.921346     -0.123811      3.214092
  H      -1.271213      0.042171      4.345389
  H      -7.455170     -7.506906      3.976075
  H      -9.755666     -7.115242      4.714970
  H     -10.817264     -4.868572      4.412477
  H      -9.570203     -3.071246      3.305854
  H      -0.436934     -4.322290      5.397882
  H       0.038553     -2.947762      7.365525
  H      -1.839586     -1.973859      8.704732
  H      -4.171859     -2.500960      8.091165
  N      -4.605426     -4.646717      0.748530
  N      -4.921588     -5.088393     -1.052502
  H      -5.551057     -5.888770     -1.183274
  H      -4.050570     -5.310221     -1.550673
  H      -5.354484     -4.283274     -1.521249
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.223798621371
  N      -2.946803     -3.523828      1.973049
  C      -2.903955     -4.185435      0.718110
  C      -2.374664     -5.618138      0.985279
  N      -3.221049     -6.185702      2.081390
  C      -4.242905     -7.159404      1.608395
  C      -5.419853     -7.146981      2.571332
  N      -5.843395     -5.765868      2.809257
  Mo     -4.369265     -4.319063      3.209276
  N      -2.823154     -4.931138      4.410771
  C      -1.735613     -5.784267      3.957193
  C      -2.352288     -6.848182      3.084225
  H      -1.240874     -6.260188      4.816753
  H      -0.969379     -5.205469      3.409145
  H      -2.975631     -7.507509      3.702328
  H      -1.585544     -7.463334      2.586268
  H      -6.252482     -7.721452      2.137851
  H      -5.134011     -7.634709      3.523700
  H      -4.608617     -6.848272      0.630636
  H      -3.789098     -8.158484      1.512964
  H      -2.338942     -3.585429     -0.015042
  H      -4.199379     -3.990991     -0.003675
  H      -1.334778     -5.574583      1.340744
  H      -2.397154     -6.259462      0.091551
  C      -1.949764     -2.622998      2.286308
  C      -0.687725     -2.687231      1.645825
  C       0.324418     -1.797886      1.964131
  C       0.121195     -0.807449      2.940726
  C      -1.107726     -0.701510      3.563739
  C      -2.170908     -1.579100      3.249763
  C      -3.462333     -1.460961      3.872177
  O      -4.202049     -2.512482      4.014608
  C      -4.059377     -0.218622      4.351776
  F      -5.236635     -0.469035      4.986532
  S      -3.569880      1.321793      4.149372
  C      -7.143418     -5.524023      3.162431
  C      -7.916842     -6.549378      3.764158
  C      -9.211187     -6.328020      4.197642
  C      -9.809928     -5.068034      4.040801
  C      -9.105045     -4.053760      3.421385
  C      -7.782392     -4.236358      2.947535
  C      -7.086407     -3.187542      2.224844
  O      -5.822133     -3.171567      2.107428
  C      -7.751965     -2.109380      1.444645
  F      -9.106286     -2.188796      1.420018
  S      -6.996700     -0.935551      0.614371
  C      -2.593291     -4.229122      5.597451
  C      -1.271921     -3.954175      6.009166
  C      -1.003058     -3.159355      7.116674
  C      -2.052652     -2.618532      7.864902
  C      -3.361801     -2.920639      7.518874
  C      -3.672097     -3.743637      6.416573
  C      -5.046266     -4.144036      6.141026
  O      -5.414806     -4.550807      4.971192
  C      -6.101825     -4.220615      7.152910
  F      -7.299881     -4.502471      6.561348
  S      -6.045812     -4.098781      8.780457
  H      -0.479215     -3.473993      0.920690
  H       1.293734     -1.892057      1.472197
  H       0.932201     -0.133475      3.217389
  H      -1.261955      0.041981      4.342426
  H      -7.454203     -7.516426      3.955495
  H      -9.754414     -7.133469      4.695121
  H     -10.817530     -4.883651      4.413075
  H      -9.572042     -3.078013      3.322581
  H      -0.437450     -4.311461      5.408411
  H       0.032862     -2.933084      7.374517
  H      -1.849991     -1.958459      8.708034
  H      -4.179919     -2.493480      8.092472
  N      -4.605841     -4.627815      0.720563
  N      -4.960740     -5.091002     -1.138298
  H      -5.595620     -5.887675     -1.253897
  H      -4.100515     -5.317779     -1.650598
  H      -5.393731     -4.282080     -1.597100
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.240166800957
  N      -2.937312     -3.529821      1.976528
  C      -2.897178     -4.210147      0.729778
  C      -2.367944     -5.629935      0.998111
  N      -3.211859     -6.191522      2.091056
  C      -4.236213     -7.161432      1.619116
  C      -5.415130     -7.144844      2.576233
  N      -5.840507     -5.764867      2.807686
  Mo     -4.365567     -4.319792      3.208916
  N      -2.820473     -4.924183      4.417611
  C      -1.730710     -5.775741      3.966038
  C      -2.345912     -6.846775      3.099752
  H      -1.234961     -6.245756      4.828269
  H      -0.964239     -5.199803      3.415645
  H      -2.970011     -7.502271      3.721250
  H      -1.579255     -7.465202      2.605752
  H      -6.244812     -7.722303      2.140766
  H      -5.134900     -7.631625      3.530957
  H      -4.589723     -6.850037      0.635482
  H      -3.787422     -8.163882      1.532421
  H      -2.348290     -3.616483     -0.019065
  H      -4.216103     -3.974840     -0.023907
  H      -1.327050     -5.585466      1.351427
  H      -2.391952     -6.273889      0.106615
  C      -1.943571     -2.629653      2.288977
  C      -0.680103     -2.695589      1.648980
  C       0.331311     -1.806901      1.966370
  C       0.128375     -0.813542      2.941552
  C      -1.100322     -0.704235      3.562500
  C      -2.165210     -1.581627      3.249588
  C      -3.454362     -1.461775      3.872478
  O      -4.200482     -2.507902      4.017002
  C      -4.046636     -0.215640      4.356404
  F      -5.220281     -0.464658      4.996644
  S      -3.553582      1.322670      4.153413
  C      -7.140423     -5.526417      3.158790
  C      -7.915672     -6.556463      3.751910
  C      -9.210145     -6.339052      4.185954
  C      -9.809109     -5.077664      4.040412
  C      -9.103945     -4.059223      3.429294
  C      -7.780978     -4.237806      2.953437
  C      -7.088002     -3.181159      2.242057
  O      -5.826025     -3.154307      2.118926
  C      -7.761589     -2.095950      1.470027
  F      -9.114336     -2.185543      1.440552
  S      -7.012425     -0.910386      0.654746
  C      -2.594259     -4.222126      5.604806
  C      -1.274130     -3.944120      6.018399
  C      -1.008791     -3.146739      7.124907
  C      -2.060705     -2.605667      7.869805
  C      -3.368603     -2.911569      7.522451
  C      -3.674218     -3.737809      6.421402
  C      -5.045343     -4.141455      6.141179
  O      -5.410247     -4.546497      4.969903
  C      -6.102742     -4.225047      7.151418
  F      -7.299465     -4.503690      6.556544
  S      -6.046717     -4.113605      8.779019
  H      -0.472593     -3.484908      0.926709
  H       1.301355     -1.903102      1.476237
  H       0.940431     -0.140719      3.217797
  H      -1.254721      0.041719      4.338706
  H      -7.453411     -7.524904      3.936091
  H      -9.753107     -7.148855      4.676597
  H     -10.816339     -4.895945      4.414794
  H      -9.570937     -3.082697      3.339410
  H      -0.438107     -4.300761      5.419511
  H       0.026334     -2.918339      7.383866
  H      -1.860971     -1.942617      8.711201
  H      -4.188754     -2.485403      8.093922
  N      -4.601902     -4.609202      0.696482
  N      -4.995928     -5.090449     -1.221854
  H      -5.635424     -5.883924     -1.322781
  H      -4.145951     -5.320874     -1.747805
  H      -5.429415     -4.277144     -1.669800
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.255106435738
  N      -2.929115     -3.535717      1.980247
  C      -2.892944     -4.235267      0.740149
  C      -2.362136     -5.643643      1.010759
  N      -3.203940     -6.199051      2.101527
  C      -4.230695     -7.164903      1.629546
  C      -5.410870     -7.143963      2.581509
  N      -5.836283     -5.764079      2.806739
  Mo     -4.361565     -4.321474      3.207975
  N      -2.818677     -4.917311      4.425056
  C      -1.727010     -5.768086      3.975539
  C      -2.341157     -6.846673      3.116651
  H      -1.230188     -6.232003      4.840420
  H      -0.960604     -5.195296      3.422172
  H      -2.966048     -7.497766      3.742039
  H      -1.574426     -7.468645      2.627286
  H      -6.238344     -7.723485      2.144402
  H      -5.136229     -7.629846      3.538389
  H      -4.572637     -6.852524      0.640860
  H      -3.787202     -8.170638      1.550675
  H      -2.359885     -3.648837     -0.024409
  H      -4.230978     -3.957582     -0.046078
  H      -1.320276     -5.598174      1.361661
  H      -2.387770     -6.289915      0.121231
  C      -1.938342     -2.635948      2.290454
  C      -0.674379     -2.702184      1.649412
  C       0.336227     -1.813485      1.965361
  C       0.133644     -0.818262      2.939881
  C      -1.094604     -0.706950      3.560082
  C      -2.160632     -1.584646      3.248800
  C      -3.447718     -1.463976      3.873091
  O      -4.200343     -2.505326      4.019297
  C      -4.035231     -0.215240      4.361967
  F      -5.205513     -0.463325      5.008010
  S      -3.540083      1.321898      4.158935
  C      -7.136774     -5.528305      3.156702
  C      -7.913519     -6.562134      3.741867
  C      -9.208227     -6.347851      4.176827
  C      -9.806842     -5.085334      4.041884
  C      -9.100975     -4.063267      3.437954
  C      -7.778274     -4.239201      2.960165
  C      -7.087315     -3.175506      2.258890
  O      -5.827599     -3.140054      2.132272
  C      -7.767333     -2.083310      1.494795
  F      -9.118348     -2.182448      1.458743
  S      -7.022192     -0.886258      0.695728
  C      -2.595669     -4.215334      5.612330
  C      -1.276811     -3.934502      6.028175
  C      -1.015499     -3.134349      7.133553
  C      -2.069819     -2.592634      7.874945
  C      -3.376384     -2.902069      7.526283
  C      -3.676936     -3.731665      6.426407
  C      -5.044095     -4.139438      6.140642
  O      -5.403624     -4.542735      4.967492
  C      -6.103975     -4.231364      7.148400
  F      -7.298757     -4.507304      6.549604
  S      -6.048281     -4.130412      8.775842
  H      -0.468496     -3.493356      0.928991
  H       1.306532     -1.910397      1.475896
  H       0.946420     -0.146078      3.215389
  H      -1.249017      0.040867      4.334396
  H      -7.452171     -7.532085      3.919327
  H      -9.751129     -7.161451      4.661159
  H     -10.813555     -4.905738      4.418449
  H      -9.567284     -3.085758      3.356163
  H      -0.438997     -4.290575      5.431576
  H       0.018723     -2.903738      7.393918
  H      -1.872839     -1.926460      8.714415
  H      -4.198656     -2.476728      8.095381
  N      -4.593698     -4.591052      0.674960
  N      -5.026174     -5.086054     -1.305031
  H      -5.669527     -5.876665     -1.392857
  H      -4.186219     -5.318724     -1.844350
  H      -5.460410     -4.268100     -1.741548
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.268835649556
  N      -2.922478     -3.541257      1.983729
  C      -2.891425     -4.259717      0.748891
  C      -2.357391     -5.658464      1.023181
  N      -3.197584     -6.207812      2.112626
  C      -4.226504     -7.169534      1.639599
  C      -5.407319     -7.144033      2.587262
  N      -5.831059     -5.763297      2.806516
  Mo     -4.357483     -4.323816      3.206582
  N      -2.817669     -4.910684      4.433270
  C      -1.724585     -5.761465      3.985732
  C      -2.338207     -6.847573      3.134634
  H      -1.226580     -6.219370      4.853094
  H      -0.958492     -5.192063      3.428826
  H      -2.964041     -7.493791      3.764162
  H      -1.571279     -7.473279      2.650404
  H      -6.233403     -7.724688      2.148969
  H      -5.138102     -7.628945      3.546150
  H      -4.558006     -6.855655      0.646595
  H      -3.788339     -8.178359      1.567481
  H      -2.373017     -3.681241     -0.030687
  H      -4.243505     -3.939493     -0.070902
  H      -1.314809     -5.611700      1.371859
  H      -2.384367     -6.306776      0.135346
  C      -1.934126     -2.641631      2.290520
  C      -0.670710     -2.706965      1.646878
  C       0.339186     -1.817804      1.960999
  C       0.137257     -0.821914      2.935795
  C      -1.090238     -0.709855      3.556657
  C      -2.157014     -1.588098      3.247438
  C      -3.442175     -1.467315      3.874099
  O      -4.201277     -2.504399      4.021376
  C      -4.024772     -0.217103      4.368709
  F      -5.191800     -0.464578      5.020962
  S      -3.528683      1.319633      4.166356
  C      -7.132757     -5.529610      3.156266
  C      -7.910385     -6.566451      3.734510
  C      -9.205395     -6.354670      4.170783
  C      -9.803327     -5.091349      4.045423
  C      -9.096654     -4.066150      3.447323
  C      -7.774753     -4.240536      2.967589
  C      -7.084992     -3.170595      2.275042
  O      -5.827240     -3.128954      2.147184
  C      -7.769727     -2.071773      1.518542
  F      -9.119021     -2.180060      1.474296
  S      -7.026919     -0.863449      0.736636
  C      -2.597484     -4.208854      5.620172
  C      -1.279879     -3.925521      6.038686
  C      -1.023014     -3.122426      7.142811
  C      -2.079804     -2.579635      7.880487
  C      -3.384983     -2.892274      7.530446
  C      -3.680234     -3.725286      6.431684
  C      -5.042789     -4.137940      6.139816
  O      -5.395645     -4.539500      4.964560
  C      -6.105610     -4.239302      7.144567
  F      -7.297975     -4.513006      6.541408
  S      -6.050340     -4.148791      8.771674
  H      -0.467170     -3.499184      0.927140
  H       1.309233     -1.914237      1.470947
  H       0.950536     -0.149996      3.210338
  H      -1.244294      0.039175      4.329788
  H      -7.450268     -7.537910      3.905876
  H      -9.748250     -7.171550      4.649544
  H     -10.809423     -4.913402      4.424235
  H      -9.561896     -3.087584      3.372600
  H      -0.440058     -4.281204      5.444775
  H       0.010231     -2.889606      7.404903
  H      -1.885389     -1.910232      8.717899
  H      -4.209458     -2.467556      8.096919
  N      -4.581190     -4.573442      0.654786
  N      -5.050488     -5.078624     -1.388334
  H      -5.696920     -5.866816     -1.464768
  H      -4.220138     -5.312298     -1.940617
  H      -5.485832     -4.256248     -1.813676
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.281488038798
  N      -2.917575     -3.546359      1.986657
  C      -2.892537     -4.282625      0.755994
  C      -2.353867     -5.673339      1.035395
  N      -3.193014     -6.217201      2.124239
  C      -4.223676     -7.175061      1.649481
  C      -5.404650     -7.144895      2.593663
  N      -5.825338     -5.762525      2.807022
  Mo     -4.353570     -4.326593      3.204865
  N      -2.817357     -4.904423      4.442280
  C      -1.723461     -5.755926      3.996549
  C      -2.337151     -6.849099      3.153347
  H      -1.224071     -6.208144      4.866059
  H      -0.957925     -5.190060      3.435617
  H      -2.964150     -7.490130      3.787020
  H      -1.569966     -7.478628      2.674500
  H      -6.230061     -7.725956      2.154680
  H      -5.140542     -7.628561      3.554501
  H      -4.546260     -6.859592      0.653087
  H      -3.790483     -8.186616      1.583001
  H      -2.386684     -3.712629     -0.037229
  H      -4.253340     -3.921027     -0.098471
  H      -1.310945     -5.624731      1.382384
  H      -2.381624     -6.323336      0.148875
  C      -1.931073     -2.646622      2.289133
  C      -0.669266     -2.710097      1.641332
  C       0.340146     -1.820282      1.953310
  C       0.139441     -0.824899      2.929420
  C      -1.086866     -0.713113      3.552404
  C      -2.154234     -1.591935      3.245621
  C      -3.437458     -1.471539      3.875600
  O      -4.202897     -2.504735      4.023152
  C      -4.014829     -0.220778      4.376868
  F      -5.178561     -0.467878      5.035712
  S      -3.518581      1.316091      4.175965
  C      -7.128703     -5.530504      3.157375
  C      -7.906531     -6.569668      3.730070
  C      -9.201847     -6.359847      4.167998
  C      -9.798983     -5.096027      4.050892
  C      -9.091664     -4.068229      3.457105
  C      -7.770960     -4.241959      2.975388
  C      -7.081730     -3.166706      2.290178
  O      -5.825430     -3.121220      2.163225
  C      -7.769363     -2.061828      1.540938
  F      -9.117024     -2.178968      1.486973
  S      -7.027607     -0.842297      0.777114
  C      -2.599608     -4.202738      5.628348
  C      -1.283194     -3.917276      6.049889
  C      -1.031047     -3.111147      7.152652
  C      -2.090345     -2.566900      7.886419
  C      -3.394128     -2.882398      7.534872
  C      -3.684005     -3.718796      6.437187
  C      -5.041672     -4.136881      6.139032
  O      -5.387123     -4.536816      4.961659
  C      -6.107518     -4.248319      7.140636
  F      -7.297283     -4.520188      6.533112
  S      -6.052319     -4.167946      8.767293
  H      -0.468833     -3.502494      0.921052
  H       1.309358     -1.915270      1.461349
  H       0.953147     -0.153046      3.202784
  H      -1.239942      0.036495      4.325097
  H      -7.447832     -7.542540      3.896204
  H      -9.744550     -7.179483      4.642119
  H     -10.804395     -4.919294      4.431971
  H      -9.555695     -3.088636      3.388244
  H      -0.441231     -4.272817      5.458979
  H       0.001176     -2.876199      7.416778
  H      -1.898302     -1.894247      8.721713
  H      -4.220868     -2.458129      8.098513
  N      -4.564302     -4.556352      0.634890
  N      -5.068110     -5.068616     -1.472012
  H      -5.716952     -5.854854     -1.539005
  H      -4.246873     -5.302199     -2.036862
  H      -5.504982     -4.242299     -1.886834
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.293134081520
  N      -2.914421     -3.551036      1.988937
  C      -2.896008     -4.303465      0.761578
  C      -2.351629     -5.687400      1.047444
  N      -3.190305     -6.226631      2.136235
  C      -4.222155     -7.181158      1.659340
  C      -5.402956     -7.146465      2.600790
  N      -5.819691     -5.761908      2.808249
  Mo     -4.350043     -4.329644      3.203002
  N      -2.817612     -4.898620      4.452028
  C      -1.723550     -5.751451      4.007856
  C      -2.337921     -6.850918      3.172381
  H      -1.222468     -6.198480      4.879048
  H      -0.958830     -5.189153      3.442506
  H      -2.966333     -7.486614      3.810001
  H      -1.570500     -7.484263      2.698915
  H      -6.228241     -7.727429      2.161574
  H      -5.143495     -7.628500      3.563568
  H      -4.537637     -6.864225      0.660506
  H      -3.793208     -8.194951      1.597331
  H      -2.399645     -3.742318     -0.043335
  H      -4.260544     -3.902738     -0.128470
  H      -1.308836     -5.636139      1.393549
  H      -2.379309     -6.338835      0.162036
  C      -1.929238     -2.650948      2.286494
  C      -0.670003     -2.711847      1.633067
  C       0.339220     -1.821400      1.942610
  C       0.140507     -0.827552      2.921034
  C      -1.084066     -0.716797      3.547551
  C      -2.152079     -1.596085      3.243579
  C      -3.433198     -1.476388      3.877763
  O      -4.204764     -2.505963      4.024672
  C      -4.004937     -0.225786      4.386688
  F      -5.165231     -0.472755      5.052401
  S      -3.508983      1.311544      4.187979
  C      -7.124955     -5.531327      3.159864
  C      -7.902340     -6.572181      3.728639
  C      -9.197914     -6.363826      4.168416
  C      -9.794360     -5.099790      4.057937
  C      -9.086733     -4.069989      3.466865
  C      -7.767435     -4.243754      2.983182
  C      -7.078145     -3.164287      2.303973
  O      -5.822673     -3.117074      2.179870
  C      -7.766710     -2.054016      1.561576
  F      -9.112819     -2.179703      1.496218
  S      -7.024990     -0.823281      0.816799
  C      -2.601903     -4.196948      5.636818
  C      -1.286595     -3.909735      6.061628
  C      -1.039259     -3.100534      7.162936
  C      -2.101060     -2.554511      7.892625
  C      -3.403471     -2.872511      7.539418
  C      -3.688066     -3.712228      6.442825
  C      -5.040891     -4.136082      6.138605
  O      -5.378833     -4.534683      4.959336
  C      -6.109489     -4.257731      7.137293
  F      -7.296742     -4.528109      6.525822
  S      -6.053726     -4.186918      8.763446
  H      -0.473392     -3.503536      0.911069
  H       1.306995     -1.914220      1.447437
  H       0.954682     -0.155698      3.192964
  H      -1.235362      0.032852      4.320480
  H      -7.445136     -7.546290      3.890625
  H      -9.740299     -7.185675      4.638973
  H     -10.799065     -4.923894      4.441197
  H      -9.549617     -3.089501      3.402472
  H      -0.442461     -4.265444      5.473931
  H      -0.008081     -2.863604      7.429348
  H      -1.911214     -1.878665      8.725814
  H      -4.232492     -2.448525      8.100077
  N      -4.543310     -4.539853      0.614538
  N      -5.079118     -5.056212     -1.556170
  H      -5.729861     -5.840873     -1.615772
  H      -4.266731     -5.288709     -2.133472
  H      -5.518013     -4.226505     -1.961142
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.303768748019
  N      -2.912872     -3.555280      1.990656
  C      -2.901395     -4.322014      0.765781
  C      -2.350644     -5.700069      1.059303
  N      -3.189392     -6.235587      2.148436
  C      -4.221767     -7.187372      1.669105
  C      -5.402234     -7.148644      2.608477
  N      -5.814647     -5.761606      2.810138
  Mo     -4.347081     -4.332806      3.201236
  N      -2.818298     -4.893269      4.462427
  C      -1.724697     -5.747936      4.019506
  C      -2.340345     -6.852750      3.191345
  H      -1.221530     -6.190363      4.891831
  H      -0.961068     -5.189135      3.449433
  H      -2.970432     -7.483104      3.832567
  H      -1.572795     -7.489861      2.723062
  H      -6.227756     -7.729158      2.169317
  H      -5.146868     -7.628742      3.573145
  H      -4.531896     -6.868956      0.668642
  H      -3.796100     -8.202832      1.610302
  H      -2.410485     -3.770047     -0.048445
  H      -4.265603     -3.885299     -0.160471
  H      -1.308451     -5.645140      1.405415
  H      -2.377248     -6.352983      0.175021
  C      -1.928563     -2.654626      2.282933
  C      -0.672717     -2.712451      1.622540
  C       0.336675     -1.821572      1.929344
  C       0.140886     -0.830100      2.910978
  C      -1.081330     -0.720894      3.542357
  C      -2.150224     -1.600435      3.241611
  C      -3.428918     -1.481602      3.880870
  O      -4.206417     -2.507706      4.026157
  C      -3.994538     -0.231683      4.398600
  F      -5.151116     -0.478875      5.071462
  S      -3.499033      1.306270      4.202851
  C      -7.121853     -5.532452      3.163507
  C      -7.898256     -6.574430      3.730042
  C      -9.194035     -6.367108      4.171656
  C      -9.790066     -5.103123      4.065977
  C      -9.082545     -4.071928      3.476088
  C      -7.764674     -4.246231      2.990619
  C      -7.074771     -3.163744      2.316229
  O      -5.819494     -3.116578      2.196676
  C      -7.762335     -2.048722      1.580234
  F      -9.106899     -2.182765      1.501665
  S      -7.019995     -0.806571      0.855705
  C      -2.604235     -4.191334      5.645527
  C      -1.289945     -3.902775      6.073752
  C      -1.047336     -3.090499      7.173527
  C      -2.111587     -2.542399      7.898999
  C      -3.412678     -2.862495      7.543960
  C      -3.692233     -3.705453      6.448516
  C      -5.040507     -4.135200      6.138836
  O      -5.371438     -4.532960      4.958107
  C      -6.111276     -4.266724      7.135191
  F      -7.296358     -4.535845      6.520565
  S      -6.054123     -4.204677      8.760821
  H      -0.480577     -3.502565      0.897741
  H       1.302396     -1.911733      1.429717
  H       0.955678     -0.158292      3.181165
  H      -1.229945      0.028371      4.316086
  H      -7.442511     -7.549551      3.889084
  H      -9.735941     -7.190643      4.639731
  H     -10.794120     -4.927774      4.451171
  H      -9.544499     -3.090736      3.414603
  H      -0.443707     -4.259041      5.489396
  H      -0.017203     -2.851826      7.442426
  H      -1.923783     -1.863490      8.730160
  H      -4.243933     -2.438595      8.101532
  N      -4.518913     -4.524193      0.593298
  N      -5.084227     -5.041933     -1.640784
  H      -5.736469     -5.825353     -1.694916
  H      -4.280635     -5.272444     -2.230639
  H      -5.525771     -4.209446     -2.036535
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.313336081272
  N      -2.912641     -3.559043      1.991984
  C      -2.908044     -4.338186      0.768708
  C      -2.350738     -5.710999      1.070863
  N      -3.190101     -6.243657      2.160638
  C      -4.222336     -7.193276      1.678616
  C      -5.402405     -7.151323      2.616499
  N      -5.810609     -5.761748      2.812623
  Mo     -4.344820     -4.335905      3.199793
  N      -2.819340     -4.888286      4.473351
  C      -1.726774     -5.745221      4.031357
  C      -2.344225     -6.854382      3.209903
  H      -1.221089     -6.183655      4.904236
  H      -0.964507     -5.189772      3.456344
  H      -2.976288     -7.479456      3.854293
  H      -1.576745     -7.495233      2.746499
  H      -6.228377     -7.731144      2.177525
  H      -5.150498     -7.629320      3.582927
  H      -4.528655     -6.873124      0.677182
  H      -3.798905     -8.209820      1.621673
  H      -2.417657     -3.795764     -0.052119
  H      -4.269328     -3.869276     -0.194111
  H      -1.309560     -5.651242      1.417803
  H      -2.375262     -6.365774      0.187976
  C      -1.928880     -2.657637      2.278803
  C      -0.677085     -2.712028      1.610287
  C       0.332880     -1.821034      1.914049
  C       0.141033     -0.832625      2.899677
  C      -1.078191     -0.725337      3.537116
  C      -2.148309     -1.604854      3.240018
  C      -3.424126     -1.486966      3.885247
  O      -4.207441     -2.509630      4.027884
  C      -3.983048     -0.238187      4.413195
  F      -5.135478     -0.486134      5.093570
  S      -3.487941      1.300450      4.221289
  C      -7.119638     -5.534189      3.168126
  C      -7.894572     -6.576777      3.734116
  C      -9.190525     -6.370142      4.177373
  C      -9.786576     -5.106491      4.074502
  C      -9.079626     -4.074503      3.484300
  C      -7.763062     -4.249680      2.997396
  C      -7.072039     -3.165399      2.326730
  O      -5.816401     -3.119640      2.213179
  C      -7.756853     -2.046252      1.596555
  F      -9.099750     -2.188730      1.502623
  S      -7.013584     -0.792327      0.893641
  C      -2.606532     -4.185719      5.654374
  C      -1.293171     -3.896345      6.086115
  C      -1.055035     -3.081077      7.184324
  C      -2.121610     -2.530533      7.905462
  C      -3.421469     -2.852154      7.548378
  C      -3.696383     -3.698242      6.454146
  C      -5.040546     -4.133747      6.139894
  O      -5.365492     -4.531357      4.958322
  C      -6.112714     -4.274411      7.134803
  F      -7.296157     -4.542328      6.518073
  S      -6.053231     -4.220243      8.759890
  H      -0.489968     -3.499724      0.881703
  H       1.295941     -1.908214      1.408819
  H       0.956657     -0.160987      3.167786
  H      -1.223227      0.023205      4.312115
  H      -7.440095     -7.552620      3.891480
  H      -9.731787     -7.194844      4.644050
  H     -10.790103     -4.931504      4.461233
  H      -9.541007     -3.092866      3.423994
  H      -0.444992     -4.253673      5.505182
  H      -0.025903     -2.841071      7.455888
  H      -1.935678     -1.848800      8.734754
  H      -4.254827     -2.428048      8.102799
  N      -4.492124     -4.509680      0.570871
  N      -5.084616     -5.026398     -1.725863
  H      -5.737986     -5.808906     -1.776097
  H      -4.289903     -5.254078     -2.328449
  H      -5.529625     -4.191807     -2.112916
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.321774321817
  N      -2.913308     -3.562334      1.993108
  C      -2.915035     -4.351981      0.770416
  C      -2.351592     -5.720124      1.081913
  N      -3.192180     -6.250597      2.172649
  C      -4.223733     -7.198595      1.687879
  C      -5.403304     -7.154443      2.624859
  N      -5.807787     -5.762468      2.815754
  Mo     -4.343336     -4.338823      3.198834
  N      -2.820708     -4.883621      4.484606
  C      -1.729670     -5.743215      4.043257
  C      -2.349360     -6.855736      3.227777
  H      -1.221061     -6.178250      4.916132
  H      -0.969008     -5.190916      3.463191
  H      -2.983760     -7.475579      3.874877
  H      -1.582254     -7.500403      2.768929
  H      -6.229829     -7.733472      2.186152
  H      -5.154099     -7.630251      3.592858
  H      -4.527696     -6.876331      0.686179
  H      -3.801533     -8.215685      1.631421
  H      -2.419517     -3.819410     -0.053926
  H      -4.272638     -3.854984     -0.229090
  H      -1.311756     -5.654386      1.430329
  H      -2.373218     -6.377448      0.200893
  C      -1.929920     -2.659986      2.274440
  C      -0.682637     -2.710642      1.596949
  C       0.328277     -1.819872      1.897416
  C       0.141321     -0.835060      2.887649
  C      -1.074343     -0.730001      3.532115
  C      -2.146019     -1.609222      3.239030
  C      -3.418448     -1.492340      3.891085
  O      -4.207540     -2.511493      4.030008
  C      -3.970069     -0.245182      4.430917
  F      -5.117772     -0.494631      5.119278
  S      -3.475256      1.294170      4.243896
  C      -7.118391     -5.536767      3.173730
  C      -7.891359     -6.579422      3.741008
  C      -9.187486     -6.373163      4.185550
  C      -9.784137     -5.110195      4.083175
  C      -9.078264     -4.078066      3.491044
  C      -7.762796     -4.254359      3.003264
  C      -7.070234     -3.169531      2.335154
  O      -5.813808     -3.126073      2.228797
  C      -7.751010     -2.046956      1.610018
  F      -9.091940     -2.198444      1.498381
  S      -7.007039     -0.780649      0.930251
  C      -2.608779     -4.180005      5.663179
  C      -1.296251     -3.890538      6.098566
  C      -1.062181     -3.072461      7.195228
  C      -2.130881     -2.518990      7.911911
  C      -3.429635     -2.841317      7.552500
  C      -3.700454     -3.690386      6.459521
  C      -5.041039     -4.131230      6.141740
  O      -5.361414     -4.529531      4.960069
  C      -6.113778     -4.279936      7.136294
  F      -7.296241     -4.546462      6.518623
  S      -6.050991     -4.232817      8.760798
  H      -0.500916     -3.495135      0.863750
  H       1.288129     -1.903855      1.385616
  H       0.957983     -0.163728      3.153373
  H      -1.215059      0.017552      4.308739
  H      -7.437773     -7.555606      3.898099
  H      -9.727930     -7.198465      4.652028
  H     -10.787328     -4.935446      4.470890
  H      -9.539565     -3.096314      3.429877
  H      -0.446360     -4.249564      5.521133
  H      -0.033968     -2.831747      7.469648
  H      -1.946610     -1.834779      8.739567
  H      -4.264873     -2.416556      8.103709
  N      -4.464073     -4.496603      0.546929
  N      -5.081610     -5.009803     -1.811708
  H      -5.735739     -5.791722     -1.859290
  H      -4.296000     -5.233742     -2.427316
  H      -5.531105     -4.173767     -2.190257
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.329059828381
  N      -2.914399     -3.565244      1.994202
  C      -2.921307     -4.363464      0.770944
  C      -2.352800     -5.727614      1.092200
  N      -3.195271     -6.256281      2.184253
  C      -4.225784     -7.203136      1.696831
  C      -5.404635     -7.157978      2.633592
  N      -5.806155     -5.763882      2.819648
  Mo     -4.342614     -4.341488      3.198477
  N      -2.822399     -4.879318      4.495980
  C      -1.733269     -5.741910      4.055072
  C      -2.355502     -6.856847      3.244713
  H      -1.221432     -6.174128      4.927450
  H      -0.974389     -5.192484      3.470001
  H      -2.992669     -7.471452      3.894053
  H      -1.589153     -7.505526      2.790146
  H      -6.231750     -7.736243      2.195247
  H      -5.157249     -7.631592      3.602914
  H      -4.528838     -6.878242      0.695585
  H      -3.803925     -8.220292      1.639430
  H      -2.414662     -3.840862     -0.053444
  H      -4.276586     -3.842650     -0.265032
  H      -1.314517     -5.654948      1.442496
  H      -2.371060     -6.388403      0.213715
  C      -1.931357     -2.661685      2.270125
  C      -0.688800     -2.708332      1.583252
  C       0.323332     -1.818047      1.880264
  C       0.141983     -0.837184      2.875472
  C      -1.069703     -0.734675      3.527600
  C      -2.143155     -1.613412      3.238770
  C      -3.411686     -1.497632      3.898415
  O      -4.206548     -2.513160      4.032537
  C      -3.955439     -0.252697      4.452007
  F      -5.097688     -0.504641      5.148955
  S      -3.460925      1.287442      4.271089
  C      -7.118008     -5.540318      3.180442
  C      -7.888442     -6.582423      3.751017
  C      -9.184793     -6.376254      4.196357
  C      -9.782747     -5.114417      4.091799
  C      -9.078501     -4.082862      3.495932
  C      -7.763850     -4.260450      3.008024
  C      -7.069437     -3.176271      2.341151
  O      -5.811945     -3.135551      2.242905
  C      -7.745419     -2.051042      1.620064
  F      -9.083832     -2.212716      1.488002
  S      -7.001478     -0.771480      0.965239
  C      -2.611001     -4.174234      5.671764
  C      -1.299200     -3.885631      6.111028
  C      -1.068683     -3.065005      7.206203
  C      -2.139231     -2.507923      7.918245
  C      -3.437042     -2.829851      7.556126
  C      -3.704440     -3.681726      6.464417
  C      -5.042038     -4.127169      6.144183
  O      -5.359481     -4.527098      4.963216
  C      -6.114608     -4.282426      7.139544
  F      -7.296816     -4.546998      6.522059
  S      -6.047596     -4.241616      8.763396
  H      -0.512550     -3.488957      0.844843
  H       1.279551     -1.898692      1.361213
  H       0.959811     -0.166237      3.138583
  H      -1.205654      0.011694      4.306073
  H      -7.435172     -7.558460      3.909406
  H      -9.724218     -7.201511      4.664008
  H     -10.785855     -4.939818      4.479805
  H      -9.540359     -3.101428      3.431536
  H      -0.447860     -4.247133      5.537233
  H      -0.041266     -2.824437      7.483721
  H      -1.956356     -1.821650      8.744543
  H      -4.273858     -2.403748      8.103996
  N      -4.435946     -4.485231      0.521239
  N      -5.076827     -4.992200     -1.898530
  H      -5.731342     -5.773873     -1.944332
  H      -4.300777     -5.211394     -2.527716
  H      -5.532076     -4.155346     -2.268323
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.335233324559
  N      -2.915450     -3.567944      1.995393
  C      -2.925824     -4.372746      0.770356
  C      -2.353959     -5.733778      1.101522
  N      -3.198928     -6.260659      2.195217
  C      -4.228200     -7.206755      1.705255
  C      -5.405965     -7.161928      2.642646
  N      -5.805417     -5.766095      2.824428
  Mo     -4.342512     -4.343861      3.198842
  N      -2.824383     -4.875526      4.507287
  C      -1.737411     -5.741366      4.066707
  C      -2.362330     -6.857808      3.260466
  H      -1.222220     -6.171371      4.938185
  H      -0.980407     -5.194419      3.476899
  H      -3.002759     -7.467138      3.911552
  H      -1.597158     -7.510780      2.809994
  H      -6.233681     -7.739561      2.204808
  H      -5.159387     -7.633475      3.612963
  H      -4.531774     -6.878538      0.705140
  H      -3.805933     -8.223559      1.645395
  H      -2.402326     -3.859942     -0.050306
  H      -4.282234     -3.832512     -0.301387
  H      -1.317302     -5.653648      1.453813
  H      -2.368842     -6.399072      0.226406
  C      -1.932879     -2.662750      2.266054
  C      -0.694966     -2.705151      1.569947
  C       0.318484     -1.815447      1.863453
  C       0.143086     -0.838657      2.863682
  C      -1.064419     -0.739057      3.523705
  C      -2.139677     -1.617273      3.239217
  C      -3.403850     -1.502778      3.907087
  O      -4.204424     -2.514602      4.035328
  C      -3.939274     -0.260859      4.476447
  F      -5.075197     -0.516570      5.182705
  S      -3.445333      1.280237      4.303003
  C      -7.118173     -5.544881      3.188356
  C      -7.885463     -6.585721      3.764344
  C      -9.182178     -6.379363      4.209795
  C      -9.782217     -5.119215      4.099980
  C      -9.080123     -4.089028      3.498441
  C      -7.765928     -4.268051      3.011440
  C      -7.069451     -3.185575      2.344399
  O      -5.810763     -3.147601      2.254910
  C      -7.740457     -2.058518      1.626312
  F      -9.075504     -2.232148      1.470835
  S      -6.997855     -0.764413      0.998785
  C      -2.613227     -4.168609      5.680022
  C      -1.302042     -3.882090      6.123544
  C      -1.074463     -3.059194      7.217289
  C      -2.146502     -2.497537      7.924377
  C      -3.443563     -2.817672      7.559066
  C      -3.708327     -3.672187      6.468651
  C      -5.043590     -4.121115      6.146965
  O      -5.359810     -4.523632      4.967502
  C      -6.115462     -4.280964      7.144233
  F      -7.298165     -4.542524      6.527888
  S      -6.043461     -4.245861      8.767345
  H      -0.523847     -3.481467      0.826074
  H       1.270825     -1.892693      1.336841
  H       0.962071     -0.168051      3.124060
  H      -1.195549      0.006021      4.304106
  H      -7.431776     -7.561022      3.925782
  H      -9.720393     -7.203838      4.680137
  H     -10.785578     -4.944690      4.487380
  H      -9.543307     -3.108451      3.428109
  H      -0.449530     -4.247003      5.553619
  H      -0.047685     -2.819844      7.498201
  H      -1.964677     -1.809608      8.749570
  H      -4.281580     -2.389212      8.103326
  N      -4.408845     -4.475777      0.493821
  N      -5.072208     -4.973705     -1.985984
  H      -5.726774     -5.755493     -2.030347
  H      -4.306533     -5.187117     -2.629667
  H      -5.534736     -4.136649     -2.346350
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.340406557251
  N      -2.916145     -3.570588      1.996769
  C      -2.927748     -4.379899      0.768796
  C      -2.354803     -5.738890      1.109771
  N      -3.202722     -6.263665      2.205290
  C      -4.230721     -7.209134      1.712702
  C      -5.406879     -7.166222      2.651726
  N      -5.805089     -5.769129      2.830186
  Mo     -4.342782     -4.345895      3.200113
  N      -2.826603     -4.872489      4.518411
  C      -1.741913     -5.741696      4.078040
  C      -2.369509     -6.858737      3.274734
  H      -1.223439     -6.170181      4.948287
  H      -0.986779     -5.196666      3.484026
  H      -3.013695     -7.462809      3.927016
  H      -1.605919     -7.516277      2.828199
  H      -6.235247     -7.743309      2.214532
  H      -5.160009     -7.636165      3.622534
  H      -4.536134     -6.876427      0.714405
  H      -3.807493     -8.225230      1.648568
  H      -2.382749     -3.876317     -0.044320
  H      -4.290401     -3.824976     -0.337390
  H      -1.319681     -5.651380      1.463871
  H      -2.366820     -6.409667      0.238865
  C      -1.934321     -2.663097      2.262343
  C      -0.700674     -2.701069      1.557726
  C       0.313995     -1.811814      1.847764
  C       0.144450     -0.838978      2.852726
  C      -1.058902     -0.742708      3.520482
  C      -2.135776     -1.620558      3.240254
  C      -3.395210     -1.507669      3.916857
  O      -4.201280     -2.515856      4.038170
  C      -3.922018     -0.269821      4.504070
  F      -5.050614     -0.530900      5.220444
  S      -3.429287      1.272540      4.339650
  C      -7.118450     -5.550340      3.197466
  C      -7.881997     -6.589114      3.780938
  C      -9.179327     -6.382307      4.225596
  C      -9.782248     -5.124516      4.107176
  C      -9.082749     -4.096543      3.498032
  C      -7.768541     -4.277079      3.013265
  C      -7.069855     -3.197171      2.344659
  O      -5.809969     -3.161609      2.264312
  C      -7.736150     -2.069146      1.628459
  F      -9.066603     -2.256989      1.446164
  S      -6.996660     -0.759002      1.030991
  C      -2.615444     -4.163534      5.687981
  C      -1.304739     -3.880609      6.136265
  C      -1.079345     -3.055708      7.228601
  C      -2.152396     -2.488175      7.930303
  C      -3.448939     -2.804849      7.561260
  C      -3.712013     -3.661858      6.472188
  C      -5.045692     -4.112703      6.149912
  O      -5.362373     -4.518678      4.972689
  C      -6.116613     -4.274651      7.150023
  F      -7.300574     -4.531485      6.535546
  S      -6.039053     -4.244856      8.772306
  H      -0.533862     -3.472932      0.808532
  H       1.262426     -1.885696      1.313681
  H       0.964420     -0.168507      3.110360
  H      -1.185575      0.001046      4.302759
  H      -7.427052     -7.563012      3.947294
  H      -9.716177     -7.205191      4.700212
  H     -10.786283     -4.949999      4.492870
  H      -9.548124     -3.117483      3.418853
  H      -0.451361     -4.250028      5.570521
  H      -0.053004     -2.818854      7.513218
  H      -1.971147     -1.798913      8.754552
  H      -4.287693     -2.372646      8.101469
  N      -4.383597     -4.468469      0.465060
  N      -5.069581     -4.955028     -2.072952
  H      -5.723855     -5.737360     -2.115475
  H      -4.315430     -5.161731     -2.732287
  H      -5.541155     -4.118484     -2.423046
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.344722650502
  N      -2.916387     -3.573339      1.998286
  C      -2.926562     -4.384905      0.766353
  C      -2.355441     -5.743260      1.116786
  N      -3.206437     -6.265383      2.214217
  C      -4.233249     -7.210457      1.719223
  C      -5.407027     -7.170941      2.661041
  N      -5.804581     -5.773047      2.837120
  Mo     -4.343135     -4.347590      3.202422
  N      -2.829017     -4.870542      4.529180
  C      -1.746585     -5.742971      4.088796
  C      -2.376734     -6.859732      3.287155
  H      -1.225066     -6.170751      4.957522
  H      -0.993267     -5.199091      3.491345
  H      -3.025000     -7.458704      3.940108
  H      -1.615084     -7.521992      2.844314
  H      -6.236186     -7.747666      2.224906
  H      -5.158640     -7.639761      3.631806
  H      -4.541911     -6.872271      0.723601
  H      -3.808602     -8.225517      1.649068
  H      -2.357128     -3.889419     -0.035636
  H      -4.301067     -3.820040     -0.372259
  H      -1.321600     -5.649249      1.472312
  H      -2.365546     -6.420183      0.250723
  C      -1.935716     -2.662682      2.259046
  C      -0.705662     -2.696134      1.547223
  C       0.309909     -1.806956      1.833918
  C       0.145623     -0.837674      2.842953
  C      -1.053862     -0.745191      3.517863
  C      -2.131920     -1.623041      3.241639
  C      -3.386387     -1.512192      3.927235
  O      -4.197485     -2.517044      4.040653
  C      -3.904579     -0.279668      4.534104
  F      -5.025005     -0.547848      5.261098
  S      -3.413995      1.264363      4.380294
  C      -7.118318     -5.556492      3.207812
  C      -7.877599     -6.592198      3.800882
  C      -9.175873     -6.384602      4.243654
  C      -9.782411     -5.129948      4.112955
  C      -9.085800     -4.105199      3.494218
  C      -7.771036     -4.287376      3.013288
  C      -7.070077     -3.210792      2.341653
  O      -5.809109     -3.177043      2.270524
  C      -7.732429     -2.082803      1.626147
  F      -9.056781     -2.287246      1.414148
  S      -6.998464     -0.755043      1.061537
  C      -2.617640     -4.159617      5.695677
  C      -1.307259     -3.882004      6.149250
  C      -1.083139     -3.055336      7.240147
  C      -2.156582     -2.480399      7.935997
  C      -3.452868     -2.791809      7.562744
  C      -3.715352     -3.651146      6.475071
  C      -5.048291     -4.101895      6.152871
  O      -5.367022     -4.511939      4.978504
  C      -6.118276     -4.262970      7.156531
  F      -7.304251     -4.512678      6.544412
  S      -6.034762     -4.238400      8.777905
  H      -0.541836     -3.463752      0.793291
  H       1.254634     -1.877636      1.292881
  H       0.966216     -0.166942      3.097934
  H      -1.176879     -0.002693      4.301819
  H      -7.420538     -7.563946      3.974234
  H      -9.711251     -7.204926      4.724294
  H     -10.787581     -4.955290      4.495673
  H      -9.554239     -3.128424      3.403086
  H      -0.453370     -4.257065      5.587993
  H      -0.057000     -2.822364      7.528698
  H      -1.975284     -1.790004      8.759320
  H      -4.291797     -2.354193      8.098344
  N      -4.360371     -4.463203      0.435440
  N      -5.069762     -4.936122     -2.158304
  H      -5.723431     -5.719392     -2.198160
  H      -4.328445     -5.135316     -2.834398
  H      -5.552087     -4.100802     -2.497116
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.348303699289
  N      -2.916283     -3.576323      1.999823
  C      -2.922243     -4.387666      0.763003
  C      -2.356266     -5.747063      1.122304
  N      -3.210049     -6.265919      2.221648
  C      -4.235848     -7.211020      1.724885
  C      -5.406181     -7.176170      2.670950
  N      -5.803351     -5.777882      2.845587
  Mo     -4.343277     -4.348977      3.205935
  N      -2.831575     -4.870005      4.539442
  C      -1.751209     -5.745158      4.098534
  C      -2.383676     -6.860785      3.297227
  H      -1.226940     -6.173207      4.965409
  H      -0.999683     -5.201400      3.498609
  H      -3.036008     -7.455098      3.950392
  H      -1.624221     -7.527650      2.857611
  H      -6.236411     -7.752818      2.236714
  H      -5.154850     -7.644306      3.641119
  H      -4.549372     -6.866736      0.732777
  H      -3.809349     -8.224707      1.647150
  H      -2.327598     -3.898593     -0.024992
  H      -4.313647     -3.817390     -0.405223
  H      -1.323288     -5.648292      1.478731
  H      -2.365777     -6.430285      0.261329
  C      -1.937229     -2.661505      2.256271
  C      -0.709732     -2.690600      1.539228
  C       0.306261     -1.800955      1.822874
  C       0.146068     -0.834471      2.834889
  C      -1.050170     -0.746122      3.515836
  C      -2.128759     -1.624522      3.243132
  C      -3.378316     -1.516146      3.937513
  O      -4.193661     -2.518283      4.042232
  C      -3.888412     -0.290140      4.564857
  F      -5.000541     -0.566796      5.302012
  S      -3.401018      1.255967      4.422876
  C      -7.117330     -5.563031      3.219598
  C      -7.871952     -6.594434      3.824432
  C      -9.171516     -6.385593      4.264169
  C      -9.782263     -5.134950      4.117385
  C      -9.088683     -4.114643      3.486996
  C      -7.772807     -4.298678      3.011551
  C      -7.069582     -3.226182      2.335214
  O      -5.807755     -3.193485      2.273006
  C      -7.729054     -2.099417      1.618892
  F      -9.045484     -2.322823      1.374558
  S      -7.003272     -0.753049      1.088974
  C      -2.619755     -4.157532      5.703230
  C      -1.309512     -3.887015      6.162519
  C      -1.085596     -3.058825      7.251922
  C      -2.158669     -2.474946      7.941604
  C      -3.454969     -2.779348      7.563859
  C      -3.718105     -3.640744      6.477576
  C      -5.051224     -4.089015      6.155894
  O      -5.373465     -4.503283      4.984826
  C      -6.120504     -4.245989      7.163554
  F      -7.309239     -4.485337      6.554055
  S      -6.030787     -4.227088      8.783954
  H      -0.547054     -3.454648      0.781684
  H       1.247809     -1.868859      1.275962
  H       0.966750     -0.162922      3.087465
  H      -1.170786     -0.004667      4.301088
  H      -7.411981     -7.563224      4.007031
  H      -9.705343     -7.202212      4.752770
  H     -10.789002     -4.959871      4.495843
  H      -9.560972     -3.141027      3.380825
  H      -0.455526     -4.268728      5.605929
  H      -0.059396     -2.831083      7.544455
  H      -1.976541     -1.783489      8.763870
  H      -4.293416     -2.334568      8.094313
  N      -4.338782     -4.459727      0.405587
  N      -5.072770     -4.916570     -2.240895
  H      -5.725530     -5.701159     -2.277048
  H      -4.345656     -5.107563     -2.934691
  H      -5.567366     -4.083136     -2.567271
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.351245089171
  N      -2.915936     -3.579669      2.001221
  C      -2.915281     -4.388156      0.758578
  C      -2.357653     -5.750295      1.125905
  N      -3.213502     -6.265292      2.227187
  C      -4.238535     -7.211040      1.729781
  C      -5.404087     -7.181912      2.681877
  N      -5.800876     -5.783598      2.856105
  Mo     -4.342817     -4.350119      3.210858
  N      -2.834120     -4.871011      4.549140
  C      -1.755422     -5.747957      4.106775
  C      -2.389813     -6.861638      3.304424
  H      -1.228628     -6.177392      4.971361
  H      -1.005802     -5.202976      3.505463
  H      -3.045730     -7.452149      3.957430
  H      -1.632620     -7.532580      2.867240
  H      -6.235829     -7.758832      2.250809
  H      -5.148140     -7.649797      3.650829
  H      -4.558669     -6.860448      0.741936
  H      -3.809726     -8.222988      1.643143
  H      -2.296942     -3.903410     -0.013817
  H      -4.327510     -3.816564     -0.435472
  H      -1.324935     -5.649233      1.482475
  H      -2.368210     -6.439364      0.269767
  C      -1.938919     -2.659747      2.254204
  C      -0.712513     -2.685141      1.534698
  C       0.303371     -1.794500      1.815898
  C       0.145513     -0.829625      2.829320
  C      -1.048508     -0.745399      3.514499
  C      -2.126850     -1.624940      3.244518
  C      -3.372010     -1.519235      3.946730
  O      -4.190500     -2.519603      4.042274
  C      -3.875342     -0.300458      4.593468
  F      -4.980245     -0.586043      5.338929
  S      -3.391894      1.247991      4.463796
  C      -7.115078     -5.569623      3.233071
  C      -7.864935     -6.595262      3.851689
  C      -9.166183     -6.384594      4.287037
  C      -9.781535     -5.138913      4.120305
  C      -9.090859     -4.124475      3.476337
  C      -7.773269     -4.310706      3.008226
  C      -7.067882     -3.243210      2.325281
  O      -5.805517     -3.210668      2.271267
  C      -7.725919     -2.119135      1.606273
  F      -9.032656     -2.363422      1.328639
  S      -7.011507     -0.753421      1.112169
  C      -2.621636     -4.157741      5.710861
  C      -1.311337     -3.895978      6.176105
  C      -1.086478     -3.066580      7.264004
  C      -2.158323     -2.472527      7.947527
  C      -3.454889     -2.768463      7.565295
  C      -3.719965     -3.631394      6.480201
  C      -5.054194     -4.074606      6.159254
  O      -5.381212     -4.492682      4.991729
  C      -6.123148     -4.224331      7.171107
  F      -7.315295     -4.449377      6.564258
  S      -6.027070     -4.212459      8.790477
  H      -0.548694     -3.446861      0.775297
  H       1.242686     -1.860500      1.264906
  H       0.965649     -0.156676      3.079984
  H      -1.168376     -0.004589      4.300452
  H      -7.401458     -7.560263      4.045926
  H      -9.698502     -7.196209      4.785528
  H     -10.790290     -4.963014      4.493064
  H      -9.567618     -3.154963      3.352041
  H      -0.457697     -4.285036      5.624141
  H      -0.059952     -2.845228      7.560335
  H      -1.974495     -1.780018      8.768526
  H      -4.292151     -2.314987      8.090249
  N      -4.318236     -4.457851      0.376333
  N      -5.078689     -4.895873     -2.319423
  H      -5.730176     -5.682166     -2.350675
  H      -4.367276     -5.078036     -3.031776
  H      -5.586850     -4.064924     -2.632003
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.353641456214
  N      -2.915374     -3.583460      2.002535
  C      -2.906424     -4.386468      0.753096
  C      -2.359704     -5.752804      1.127302
  N      -3.216750     -6.263447      2.230528
  C      -4.241391     -7.210471      1.733903
  C      -5.400690     -7.187952      2.693970
  N      -5.796861     -5.789954      2.869144
  Mo     -4.341350     -4.351141      3.217496
  N      -2.836534     -4.873619      4.558405
  C      -1.758936     -5.751032      4.113226
  C      -2.394687     -6.861953      3.308377
  H      -1.229721     -6.183104      4.974945
  H      -1.011513     -5.203187      3.511693
  H      -3.053272     -7.450005      3.960866
  H      -1.639571     -7.535964      2.872490
  H      -6.234532     -7.765379      2.267538
  H      -5.138315     -7.656188      3.660939
  H      -4.569834     -6.853584      0.751017
  H      -3.809862     -8.220312      1.637241
  H      -2.267640     -3.903827     -0.003521
  H      -4.342143     -3.816865     -0.461998
  H      -1.326519     -5.652451      1.483074
  H      -2.373165     -6.446619      0.275184
  C      -1.940713     -2.657778      2.253193
  C      -0.713848     -2.680525      1.534168
  C       0.301458     -1.788460      1.813657
  C       0.143926     -0.823738      2.826679
  C      -1.049108     -0.743235      3.513969
  C      -2.126435     -1.624465      3.245805
  C      -3.368152     -1.521327      3.954255
  O      -4.188435     -2.521120      4.040572
  C      -3.866912     -0.309827      4.617314
  F      -4.966689     -0.603865      5.368175
  S      -3.387631      1.241034      4.499793
  C      -7.111321     -5.575849      3.248369
  C      -7.856595     -6.594279      3.882314
  C      -9.159818     -6.381174      4.312062
  C      -9.779882     -5.141328      4.122258
  C      -9.091824     -4.134204      3.463164
  C      -7.772032     -4.323017      3.003832
  C      -7.064641     -3.261671      2.312096
  O      -5.802132     -3.228383      2.265059
  C      -7.722678     -2.142118      1.587687
  F      -9.017198     -2.409829      1.274330
  S      -7.022149     -0.757887      1.127604
  C      -2.623230     -4.160468      5.718884
  C      -1.312724     -3.908701      6.190079
  C      -1.085871     -3.078427      7.276508
  C      -2.155673     -2.473501      7.954236
  C      -3.452689     -2.760012      7.567769
  C      -3.720831     -3.623767      6.483500
  C      -5.057006     -4.059460      6.163373
  O      -5.389812     -4.480367      4.999467
  C      -6.126032     -4.199189      7.179423
  F      -7.322100     -4.405442      6.575118
  S      -6.023485     -4.196627      8.797698
  H      -0.546651     -3.441482      0.774943
  H       1.239704     -1.853726      1.260732
  H       0.962880     -0.148824      3.075976
  H      -1.169973     -0.002515      4.299878
  H      -7.389255     -7.554736      4.090288
  H      -9.690736     -7.186502      4.822126
  H     -10.790953     -4.964156      4.488165
  H      -9.573350     -3.169692      3.318437
  H      -0.459829     -4.305379      5.642502
  H      -0.058791     -2.864269      7.576256
  H      -1.969331     -1.779938      8.773757
  H      -4.288134     -2.296818      8.087128
  N      -4.298262     -4.457301      0.348769
  N      -5.087893     -4.873165     -2.392387
  H      -5.737709     -5.661514     -2.417468
  H      -4.393816     -5.045929     -3.124068
  H      -5.610548     -4.045143     -2.689526
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.355577367216
  N      -2.914215     -3.587979      2.003792
  C      -2.896083     -4.383304      0.746744
  C      -2.361791     -5.754795      1.126596
  N      -3.219391     -6.260573      2.231766
  C      -4.244142     -7.209347      1.737376
  C      -5.395818     -7.194158      2.707152
  N      -5.791008     -5.796787      2.885011
  Mo     -4.338210     -4.352393      3.226011
  N      -2.838641     -4.877787      4.567614
  C      -1.761479     -5.754239      4.118229
  C      -2.397795     -6.861620      3.309395
  H      -1.229955     -6.190171      4.976512
  H      -1.016610     -5.201792      3.517688
  H      -3.057941     -7.448887      3.960930
  H      -1.644283     -7.537339      2.873589
  H      -6.232383     -7.772085      2.286652
  H      -5.125322     -7.663625      3.671232
  H      -4.582298     -6.846182      0.760103
  H      -3.809626     -8.216760      1.629783
  H      -2.240974     -3.900724      0.004810
  H      -4.356934     -3.818185     -0.483824
  H      -1.327420     -5.658298      1.480540
  H      -2.380104     -6.451867      0.277331
  C      -1.942160     -2.656164      2.253240
  C      -0.713601     -2.677408      1.537085
  C       0.300726     -1.783526      1.815396
  C       0.141651     -0.817439      2.826225
  C      -1.051510     -0.740014      3.513727
  C      -2.127130     -1.623482      3.246751
  C      -3.366554     -1.522645      3.959637
  O      -4.187131     -2.523185      4.037143
  C      -3.863277     -0.318055      4.635069
  F      -4.960319     -0.619693      5.388243
  S      -3.387760      1.235111      4.529587
  C      -7.105846     -5.581495      3.265147
  C      -7.847498     -6.591416      3.914857
  C      -9.153107     -6.375160      4.337221
  C      -9.777607     -5.141830      4.121725
  C      -9.091256     -4.143421      3.446960
  C      -7.768595     -4.335299      2.998530
  C      -7.059433     -3.281597      2.295994
  O      -5.797239     -3.246569      2.254253
  C      -7.719672     -2.168773      1.563474
  F      -9.001209     -2.460666      1.218554
  S      -7.037962     -0.764664      1.138742
  C      -2.624537     -4.165416      5.727622
  C      -1.313788     -3.924248      6.204596
  C      -1.084210     -3.093137      7.289460
  C      -2.151344     -2.477031      7.961758
  C      -3.448882     -2.753799      7.571412
  C      -3.720814     -3.617896      6.487729
  C      -5.059589     -4.044145      6.168467
  O      -5.398776     -4.466724      5.008189
  C      -6.129088     -4.171680      7.188551
  F      -7.329231     -4.354970      6.586523
  S      -6.020088     -4.181796      8.805630
  H      -0.541358     -3.439156      0.779923
  H       1.238985     -1.849201      1.262524
  H       0.958832     -0.139962      3.074438
  H      -1.174897      0.001335      4.298705
  H      -7.376455     -7.546784      4.138355
  H      -9.683209     -7.173036      4.859722
  H     -10.791423     -4.962946      4.479181
  H      -9.577373     -3.184611      3.279702
  H      -0.461887     -4.328603      5.661236
  H      -0.056440     -2.886555      7.592205
  H      -1.961921     -1.782311      8.779552
  H      -4.282084     -2.280420      8.085196
  N      -4.278425     -4.458276      0.323962
  N      -5.100629     -4.848346     -2.458201
  H      -5.748337     -5.639060     -2.475759
  H      -4.425576     -5.011293     -3.209782
  H      -5.638241     -4.023529     -2.738120
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.357108567759
  N      -2.912566     -3.592888      2.005201
  C      -2.885288     -4.378777      0.739964
  C      -2.363699     -5.755864      1.123939
  N      -3.221535     -6.256401      2.231029
  C      -4.247085     -7.206942      1.739898
  C      -5.390098     -7.199803      2.720617
  N      -5.783827     -5.803361      2.903621
  Mo     -4.333249     -4.353961      3.236577
  N      -2.840655     -4.883357      4.577095
  C      -1.763316     -5.757468      4.122112
  C      -2.399332     -6.860434      3.307702
  H      -1.229642     -6.198509      4.976395
  H      -1.021336     -5.198672      3.523853
  H      -3.059917     -7.448860      3.957626
  H      -1.646754     -7.536231      2.870653
  H      -6.229971     -7.777775      2.306733
  H      -5.110199     -7.671899      3.680702
  H      -4.595865     -6.837099      0.768921
  H      -3.809586     -8.211687      1.620440
  H      -2.218248     -3.894421      0.010695
  H      -4.372338     -3.819673     -0.499470
  H      -1.327504     -5.666210      1.474961
  H      -2.388877     -6.454484      0.276172
  C      -1.943290     -2.654872      2.254404
  C      -0.712305     -2.675552      1.542571
  C       0.300762     -1.779590      1.820042
  C       0.138770     -0.810949      2.827332
  C      -1.055268     -0.735946      3.513745
  C      -2.128699     -1.622079      3.247624
  C      -3.366869     -1.523420      3.963388
  O      -4.186228     -2.526038      4.032725
  C      -3.863927     -0.325433      4.647764
  F      -4.960737     -0.634027      5.399930
  S      -3.391622      1.229889      4.554777
  C      -7.099047     -5.586053      3.283067
  C      -7.838077     -6.587092      3.947702
  C      -9.145861     -6.367249      4.362449
  C      -9.774051     -5.140358      4.121966
  C      -9.088920     -4.151269      3.431949
  C      -7.763414     -4.346560      2.993862
  C      -7.052720     -3.302013      2.278448
  O      -5.791268     -3.264605      2.239584
  C      -7.716296     -2.198318      1.533732
  F      -8.976763     -2.522247      1.142496
  S      -7.051638     -0.780303      1.132037
  C      -2.625745     -4.172281      5.737395
  C      -1.314784     -3.941782      6.219723
  C      -1.081982     -3.109893      7.303045
  C      -2.145996     -2.482897      7.970493
  C      -3.444092     -2.750187      7.576745
  C      -3.720174     -3.614053      6.493336
  C      -5.062107     -4.029409      6.174942
  O      -5.408016     -4.452275      5.018204
  C      -6.132299     -4.143204      7.198863
  F      -7.336592     -4.298636      6.598921
  S      -6.016850     -4.169758      8.814587
  H      -0.534204     -3.439280      0.788848
  H       1.239854     -1.846527      1.268729
  H       0.953752     -0.130436      3.074511
  H      -1.182175      0.006655      4.297042
  H      -7.363670     -7.537261      4.186739
  H      -9.675453     -7.157138      4.897491
  H     -10.790324     -4.959402      4.471353
  H      -9.578872     -3.198269      3.243346
  H      -0.464042     -4.353658      5.680362
  H      -0.053450     -2.911000      7.608394
  H      -1.953164     -1.787137      8.786552
  H      -4.274851     -2.267032      8.085422
  N      -4.259572     -4.460291      0.303195
  N      -5.118322     -4.820330     -2.514651
  H      -5.763442     -5.613674     -2.523408
  H      -4.463915     -4.973099     -3.286435
  H      -5.670851     -3.998774     -2.775404
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.358210661940
  N      -2.908561     -3.599458      2.005785
  C      -2.872717     -4.375900      0.732878
  C      -2.362934     -5.758153      1.120619
  N      -3.221323     -6.252415      2.229708
  C      -4.248135     -7.204757      1.742589
  C      -5.382221     -7.205710      2.734380
  N      -5.774242     -5.810362      2.924317
  Mo     -4.324937     -4.356698      3.247960
  N      -2.841872     -4.889654      4.587142
  C      -1.763683     -5.760747      4.126611
  C      -2.398178     -6.859088      3.305688
  H      -1.228563     -6.207313      4.977088
  H      -1.024466     -5.194626      3.531812
  H      -3.058561     -7.450079      3.953344
  H      -1.645585     -7.533660      2.867048
  H      -6.225555     -7.783292      2.327039
  H      -5.092608     -7.681469      3.689752
  H      -4.607466     -6.828251      0.778086
  H      -3.807806     -8.206759      1.611384
  H      -2.197797     -3.888869      0.013471
  H      -4.386034     -3.824133     -0.509200
  H      -1.324604     -5.677371      1.468012
  H      -2.396473     -6.457434      0.273684
  C      -1.942374     -2.655131      2.254990
  C      -0.708526     -2.676227      1.548327
  C       0.302915     -1.777720      1.824744
  C       0.136785     -0.805038      2.826912
  C      -1.058683     -0.731514      3.511169
  C      -2.129445     -1.620972      3.246244
  C      -3.367297     -1.524175      3.963331
  O      -4.184059     -2.530032      4.025734
  C      -3.866572     -0.332258      4.653640
  F      -4.964555     -0.647227      5.402986
  S      -3.395860      1.224716      4.574528
  C      -7.090287     -5.590254      3.299670
  C      -7.830145     -6.582115      3.975999
  C      -9.141307     -6.358067      4.378413
  C      -9.772148     -5.137776      4.110666
  C      -9.085163     -4.158692      3.408466
  C      -7.754975     -4.357446      2.987002
  C      -7.043127     -3.323685      2.258669
  O      -5.782986     -3.282676      2.220206
  C      -7.714951     -2.231175      1.501928
  F      -8.970421     -2.573528      1.110473
  S      -7.089823     -0.782050      1.155867
  C      -2.626517     -4.179295      5.747964
  C      -1.315618     -3.958742      6.235321
  C      -1.079717     -3.125326      7.316693
  C      -2.140589     -2.487658      7.979053
  C      -3.439134     -2.746503      7.582151
  C      -3.718955     -3.610458      6.499305
  C      -5.064320     -4.014354      6.181391
  O      -5.416436     -4.437048      5.028175
  C      -6.135709     -4.113132      7.208462
  F      -7.343437     -4.238357      6.609919
  S      -6.014556     -4.161166      8.822600
  H      -0.524293     -3.443204      0.799439
  H       1.243513     -1.846663      1.276249
  H       0.949179     -0.120906      3.072647
  H      -1.189898      0.013394      4.291635
  H      -7.353984     -7.527282      4.231699
  H      -9.672758     -7.139644      4.923753
  H     -10.792264     -4.954925      4.447642
  H      -9.577755     -3.211686      3.195396
  H      -0.465941     -4.378294      5.700381
  H      -0.050528     -2.933775      7.624548
  H      -1.944567     -1.790492      8.793087
  H      -4.267650     -2.254264      8.085841
  N      -4.240317     -4.465876      0.286625
  N      -5.138528     -4.793538     -2.560803
  H      -5.780537     -5.589736     -2.559318
  H      -4.505772     -4.936452     -3.352305
  H      -5.705282     -3.975264     -2.801342
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.359060173024
  N      -2.905329     -3.604909      2.006993
  C      -2.862568     -4.371365      0.726634
  C      -2.362791     -5.758399      1.116043
  N      -3.221710     -6.246725      2.227011
  C      -4.250505     -7.200064      1.743610
  C      -5.375675     -7.209660      2.746238
  N      -5.765521     -5.815633      2.946193
  Mo     -4.315953     -4.359605      3.260876
  N      -2.843774     -4.896792      4.597251
  C      -1.764364     -5.763858      4.130111
  C      -2.396871     -6.856819      3.301467
  H      -1.228034     -6.216887      4.976397
  H      -1.027973     -5.189320      3.539867
  H      -3.056181     -7.452200      3.946037
  H      -1.643622     -7.528579      2.859937
  H      -6.222654     -7.785818      2.344545
  H      -5.076450     -7.690892      3.695869
  H      -4.619965     -6.815992      0.785959
  H      -3.807857     -8.199311      1.600090
  H      -2.183553     -3.880444      0.014424
  H      -4.401922     -3.826075     -0.510568
  H      -1.322117     -5.688092      1.459020
  H      -2.406090     -6.456855      0.268838
  C      -1.942398     -2.654614      2.256690
  C      -0.705933     -2.676134      1.554753
  C       0.303717     -1.775015      1.830143
  C       0.133209     -0.798228      2.827152
  C      -1.063566     -0.726057      3.509386
  C      -2.131536     -1.619092      3.245861
  C      -3.369404     -1.524847      3.963826
  O      -4.182427     -2.534984      4.019798
  C      -3.872461     -0.339254      4.658924
  F      -4.974470     -0.660582      5.401185
  S      -3.403696      1.219393      4.594704
  C      -7.081918     -5.592729      3.316770
  C      -7.822609     -6.577230      4.002438
  C      -9.134887     -6.348731      4.398159
  C      -9.766545     -5.132404      4.112686
  C      -9.079060     -4.161916      3.399705
  C      -7.746799     -4.365056      2.985342
  C      -7.034328     -3.342683      2.242104
  O      -5.775768     -3.298629      2.200030
  C      -7.712909     -2.262293      1.469444
  F      -8.924482     -2.654288      0.995959
  S      -7.097313     -0.812106      1.116860
  C      -2.627677     -4.187766      5.759454
  C      -1.316866     -3.976352      6.250786
  C      -1.077691     -3.142120      7.330898
  C      -2.135311     -2.495559      7.989568
  C      -3.434390     -2.747038      7.590228
  C      -3.717778     -3.609940      6.507197
  C      -5.066943     -4.001825      6.189533
  O      -5.425341     -4.422562      5.039423
  C      -6.139211     -4.085990      7.219597
  F      -7.350287     -4.174782      6.622710
  S      -6.012546     -4.159073      8.831766
  H      -0.516213     -3.446536      0.810795
  H       1.245964     -1.845833      1.284736
  H       0.942935     -0.110355      3.071249
  H      -1.198965      0.021191      4.286943
  H      -7.345127     -7.518633      4.270071
  H      -9.667179     -7.123010      4.953052
  H     -10.787949     -4.946791      4.444141
  H      -9.572462     -3.218835      3.171882
  H      -0.468358     -4.402689      5.719542
  H      -0.047849     -2.957542      7.640822
  H      -1.936189     -1.797812      8.802284
  H      -4.260829     -2.247745      8.090496
  N      -4.225354     -4.470552      0.275974
  N      -5.165839     -4.760861     -2.593856
  H      -5.804307     -5.559980     -2.581759
  H      -4.555324     -4.893694     -3.404315
  H      -5.745545     -3.945425     -2.812608
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.359680782266
  N      -2.898772     -3.611727      2.006546
  C      -2.851450     -4.371737      0.721348
  C      -2.357861     -5.761336      1.113678
  N      -3.218049     -6.242884      2.226690
  C      -4.248851     -7.196922      1.746448
  C      -5.366960     -7.213979      2.757388
  N      -5.754589     -5.821191      2.969069
  Mo     -4.303218     -4.363839      3.272668
  N      -2.843604     -4.902748      4.608233
  C      -1.762192     -5.765799      4.136410
  C      -2.391575     -6.854822      3.300593
  H      -1.225785     -6.224179      4.979778
  H      -1.027776     -5.183560      3.551238
  H      -3.049323     -7.455497      3.941717
  H      -1.636316     -7.522680      2.856836
  H      -6.217082     -7.787716      2.358957
  H      -5.060422     -7.701718      3.701321
  H      -4.626173     -6.806028      0.794630
  H      -3.804446     -8.193820      1.592633
  H      -2.171335     -3.878177      0.012439
  H      -4.415422     -3.833005     -0.506588
  H      -1.315280     -5.700002      1.452581
  H      -2.410412     -6.459953      0.267102
  C      -1.939453     -2.655413      2.254634
  C      -0.701110     -2.677925      1.555978
  C       0.305695     -1.772222      1.827042
  C       0.129873     -0.788224      2.815769
  C      -1.067753     -0.716522      3.496604
  C      -2.131742     -1.615944      3.238782
  C      -3.369590     -1.524389      3.957584
  O      -4.178309     -2.539330      4.009555
  C      -3.877421     -0.344144      4.655416
  F      -4.984326     -0.670935      5.389447
  S      -3.407288      1.215046      4.609073
  C      -7.072240     -5.594972      3.329749
  C      -7.818785     -6.574069      4.017122
  C      -9.133255     -6.340822      4.401729
  C      -9.763074     -5.126492      4.101159
  C      -9.070700     -4.162985      3.384396
  C      -7.734727     -4.370196      2.982861
  C      -7.021685     -3.359528      2.226125
  O      -5.765139     -3.313709      2.176432
  C      -7.710109     -2.292037      1.438783
  F      -8.902288     -2.712188      0.941863
  S      -7.138026     -0.814560      1.136105
  C      -2.628191     -4.194897      5.772465
  C      -1.318223     -3.992233      6.268933
  C      -1.077403     -3.160019      7.350559
  C      -2.132814     -2.507767      8.006615
  C      -3.431855     -2.751525      7.602445
  C      -3.716937     -3.610347      6.516525
  C      -5.069912     -3.988560      6.196049
  O      -5.433418     -4.405229      5.047912
  C      -6.144677     -4.057662      7.226944
  F      -7.357632     -4.099709      6.629945
  S      -6.016019     -4.166203      8.836372
  H      -0.506592     -3.453543      0.818711
  H       1.249431     -1.845044      1.284469
  H       0.936039     -0.094467      3.055018
  H      -1.207876      0.036312      4.267888
  H      -7.342967     -7.513640      4.294585
  H      -9.669855     -7.109456      4.960367
  H     -10.786963     -4.938450      4.423386
  H      -9.562450     -3.222302      3.142495
  H      -0.470211     -4.424386      5.741741
  H      -0.047444     -2.983128      7.664561
  H      -1.932222     -1.812811      8.821379
  H      -4.257214     -2.248576      8.100980
  N      -4.210970     -4.480639      0.270048
  N      -5.194591     -4.734394     -2.615273
  H      -5.829161     -5.536437     -2.591862
  H      -4.605761     -4.858360     -3.442929
  H      -5.785460     -3.921536     -2.812880
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.360207177472
  N      -2.889594     -3.619219      2.005054
  C      -2.841764     -4.378088      0.719009
  C      -2.349198     -5.767551      1.114237
  N      -3.211473     -6.241976      2.229301
  C      -4.244623     -7.195684      1.751418
  C      -5.358083     -7.217800      2.767466
  N      -5.742903     -5.825996      2.992005
  Mo     -4.286865     -4.370039      3.282913
  N      -2.841565     -4.908363      4.619384
  C      -1.758186     -5.769272      4.145838
  C      -2.384244     -6.855219      3.303567
  H      -1.224162     -6.232327      4.988198
  H      -1.023425     -5.181904      3.566286
  H      -3.040617     -7.461469      3.940790
  H      -1.626105     -7.518685      2.858326
  H      -6.210691     -7.787848      2.369262
  H      -5.047510     -7.712516      3.706405
  H      -4.626334     -6.799382      0.803524
  H      -3.799704     -8.191252      1.590897
  H      -2.164902     -3.883372      0.007848
  H      -4.424895     -3.840895     -0.490984
  H      -1.305428     -5.712964      1.450034
  H      -2.409647     -6.467197      0.268995
  C      -1.934828     -2.656428      2.248347
  C      -0.696541     -2.679697      1.549360
  C       0.306446     -1.767509      1.811978
  C       0.125679     -0.774634      2.790858
  C      -1.071164     -0.703316      3.473007
  C      -2.130629     -1.611156      3.225566
  C      -3.367516     -1.523888      3.946980
  O      -4.170745     -2.544559      3.997735
  C      -3.881192     -0.349714      4.648461
  F      -4.993563     -0.683666      5.372259
  S      -3.411005      1.210226      4.623243
  C      -7.061924     -5.596393      3.338754
  C      -7.819243     -6.574040      4.017846
  C      -9.135666     -6.335855      4.390678
  C      -9.760131     -5.119299      4.084297
  C      -9.059087     -4.159327      3.372773
  C      -7.719358     -4.370586      2.984873
  C      -7.006949     -3.370787      2.216448
  O      -5.752921     -3.324375      2.151961
  C      -7.709447     -2.310850      1.425290
  F      -8.876835     -2.760050      0.897658
  S      -7.181407     -0.809336      1.173666
  C      -2.628259     -4.200778      5.785966
  C      -1.319889     -4.003318      6.287178
  C      -1.079766     -3.174171      7.371903
  C      -2.134644     -2.520196      8.026098
  C      -3.432957     -2.758483      7.615892
  C      -3.717039     -3.612222      6.525898
  C      -5.073514     -3.976729      6.200153
  O      -5.440168     -4.388139      5.053165
  C      -6.152435     -4.031484      7.229462
  F      -7.364632     -4.020060      6.630511
  S      -6.026284     -4.196438      8.833688
  H      -0.499418     -3.461707      0.819569
  H       1.250759     -1.841553      1.270597
  H       0.927801     -0.073425      3.021817
  H      -1.214942      0.057033      4.236087
  H      -7.348566     -7.515174      4.298974
  H      -9.679568     -7.102276      4.945312
  H     -10.786462     -4.929020      4.397124
  H      -9.545954     -3.217729      3.122575
  H      -0.471316     -4.438789      5.763819
  H      -0.050298     -3.002993      7.690566
  H      -1.934916     -1.829623      8.844779
  H      -4.258673     -2.255562      8.113968
  N      -4.201254     -4.495100      0.273773
  N      -5.224718     -4.707399     -2.614945
  H      -5.856655     -5.511022     -2.581613
  H      -4.654319     -4.824699     -3.456180
  H      -5.821666     -3.894570     -2.792582
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.360772536759
  N      -2.878285     -3.628704      2.001854
  C      -2.833615     -4.392357      0.719241
  C      -2.337132     -5.778659      1.117250
  N      -3.202304     -6.246685      2.233970
  C      -4.237154     -7.199930      1.757275
  C      -5.349326     -7.223932      2.774269
  N      -5.731497     -5.832560      3.009390
  Mo     -4.268476     -4.380621      3.288173
  N      -2.839080     -4.915666      4.628075
  C      -1.753309     -5.776299      4.157107
  C      -2.375591     -6.860556      3.309762
  H      -1.224219     -6.242348      5.001030
  H      -1.015768     -5.187028      3.583163
  H      -3.031163     -7.471883      3.942926
  H      -1.613836     -7.519686      2.864360
  H      -6.202917     -7.790256      2.373183
  H      -5.038883     -7.723972      3.710364
  H      -4.619015     -6.801164      0.810412
  H      -3.792451     -8.195361      1.595465
  H      -2.163189     -3.898563      0.001149
  H      -4.426934     -3.847774     -0.465697
  H      -1.293258     -5.726813      1.452176
  H      -2.402129     -6.480648      0.274261
  C      -1.929493     -2.658606      2.237989
  C      -0.692765     -2.680808      1.535724
  C       0.305441     -1.761087      1.788575
  C       0.120027     -0.760601      2.758972
  C      -1.074693     -0.691164      3.444762
  C      -2.129157     -1.608091      3.209057
  C      -3.364264     -1.527054      3.934117
  O      -4.161344     -2.553854      3.984164
  C      -3.883559     -0.360192      4.641970
  F      -5.001246     -0.702525      5.354928
  S      -3.411197      1.199556      4.645137
  C      -7.051440     -5.600315      3.340606
  C      -7.821950     -6.580431      4.003693
  C      -9.138743     -6.337125      4.368920
  C      -9.754890     -5.113482      4.070085
  C      -9.043853     -4.153282      3.370799
  C      -7.702270     -4.369352      2.990204
  C      -6.992045     -3.376901      2.213349
  O      -5.741232     -3.331229      2.126002
  C      -7.711933     -2.318031      1.429628
  F      -8.851684     -2.791680      0.866022
  S      -7.232463     -0.792658      1.243783
  C      -2.629619     -4.206301      5.796061
  C      -1.323669     -4.008326      6.300935
  C      -1.087293     -3.179556      7.387510
  C      -2.144124     -2.527676      8.039440
  C      -3.440997     -2.766664      7.624236
  C      -3.720320     -3.616297      6.530305
  C      -5.079205     -3.968978      6.197591
  O      -5.447015     -4.376617      5.051849
  C      -6.162875     -4.008268      7.224263
  F      -7.371707     -3.906664      6.627929
  S      -6.041059     -4.214974      8.823211
  H      -0.494740     -3.468651      0.812534
  H       1.249572     -1.834160      1.246807
  H       0.917801     -0.051569      2.980838
  H      -1.221080      0.075771      4.200763
  H      -7.358858     -7.526430      4.280935
  H      -9.690847     -7.104841      4.913560
  H     -10.781960     -4.920547      4.378523
  H      -9.522684     -3.206501      3.123139
  H      -0.473119     -4.444462      5.781461
  H      -0.058942     -3.009078      7.709949
  H      -1.948036     -1.839463      8.860830
  H      -4.269171     -2.267610      8.122437
  N      -4.195693     -4.513879      0.285231
  N      -5.249784     -4.674642     -2.595641
  H      -5.881424     -5.477833     -2.556113
  H      -4.692282     -4.787118     -3.445813
  H      -5.846282     -3.858172     -2.755040
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.361347582384
  N      -2.865164     -3.639547      1.997982
  C      -2.827482     -4.414692      0.723478
  C      -2.323670     -5.794775      1.125341
  N      -3.192625     -6.256670      2.243586
  C      -4.228502     -7.209594      1.767282
  C      -5.343213     -7.230295      2.780775
  N      -5.722845     -5.837999      3.020044
  Mo     -4.250193     -4.392984      3.287883
  N      -2.837317     -4.921963      4.634536
  C      -1.749325     -5.785505      4.171774
  C      -2.368320     -6.870206      3.322484
  H      -1.227489     -6.251530      5.020385
  H      -1.006561     -5.198921      3.602006
  H      -3.024553     -7.484031      3.952538
  H      -1.603280     -7.526894      2.879131
  H      -6.196061     -7.793872      2.374630
  H      -5.037563     -7.731647      3.717644
  H      -4.605908     -6.812668      0.817859
  H      -3.785041     -8.206489      1.611106
  H      -2.164884     -3.925110     -0.005218
  H      -4.419666     -3.852696     -0.433452
  H      -1.280887     -5.740622      1.462236
  H      -2.388825     -6.501397      0.286249
  C      -1.922856     -2.662098      2.224131
  C      -0.689724     -2.681786      1.514940
  C       0.303667     -1.754467      1.756752
  C       0.115485     -0.748450      2.721180
  C      -1.075556     -0.681750      3.413340
  C      -2.125516     -1.607072      3.190283
  C      -3.358178     -1.532364      3.919755
  O      -4.150053     -2.564382      3.969142
  C      -3.882057     -0.372684      4.635016
  F      -5.009111     -0.721295      5.331458
  S      -3.408641      1.186701      4.665946
  C      -7.042721     -5.603047      3.337299
  C      -7.827353     -6.587260      3.980928
  C      -9.142812     -6.337959      4.343675
  C      -9.748566     -5.104074      4.062338
  C      -9.027058     -4.141696      3.378883
  C      -7.685710     -4.363816      2.999176
  C      -6.978801     -3.374372      2.217860
  O      -5.732007     -3.330285      2.101124
  C      -7.718257     -2.308892      1.454802
  F      -8.829484     -2.798646      0.850985
  S      -7.283121     -0.765019      1.341085
  C      -2.632738     -4.207693      5.801702
  C      -1.329581     -4.004413      6.308734
  C      -1.098694     -3.170538      7.393288
  C      -2.158953     -2.520390      8.040191
  C      -3.454115     -2.765933      7.622443
  C      -3.726776     -3.617668      6.528904
  C      -5.086846     -3.962670      6.188787
  O      -5.454004     -4.370361      5.044998
  C      -6.176541     -3.987320      7.211372
  F      -7.379164     -3.856730      6.609365
  S      -6.066172     -4.294828      8.793665
  H      -0.493352     -3.474321      0.796501
  H       1.246249     -1.824581      1.211981
  H       0.909371     -0.032183      2.933476
  H      -1.222666      0.090378      4.164053
  H      -7.373884     -7.540527      4.248552
  H      -9.703316     -7.109045      4.874806
  H     -10.774714     -4.907720      4.371328
  H      -9.495567     -3.186631      3.142008
  H      -0.476371     -4.440816      5.793838
  H      -0.071718     -2.995674      7.717557
  H      -1.967870     -1.828884      8.859765
  H      -4.285434     -2.269749      8.118417
  N      -4.193661     -4.535598      0.303259
  N      -5.263420     -4.636093     -2.561640
  H      -5.897522     -5.436689     -2.520537
  H      -4.711486     -4.745860     -3.415387
  H      -5.852945     -3.812529     -2.706429
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.361937225263
  N      -2.851874     -3.651594      1.992129
  C      -2.820077     -4.441108      0.727478
  C      -2.310560     -5.813850      1.136906
  N      -3.183373     -6.270701      2.255544
  C      -4.218377     -7.224461      1.777839
  C      -5.338529     -7.239212      2.784754
  N      -5.716351     -5.845016      3.020721
  Mo     -4.234578     -4.406176      3.281078
  N      -2.836293     -4.927819      4.637495
  C      -1.746927     -5.797463      4.187367
  C      -2.363221     -6.883777      3.338335
  H      -1.233643     -6.260916      5.042699
  H      -0.997497     -5.216844      3.620355
  H      -3.022051     -7.496696      3.966518
  H      -1.596438     -7.540889      2.898661
  H      -6.189215     -7.801856      2.373013
  H      -5.040640     -7.738151      3.725271
  H      -4.588871     -6.832594      0.823761
  H      -3.775720     -8.223200      1.631225
  H      -2.161471     -3.959084     -0.010375
  H      -4.404688     -3.857168     -0.408538
  H      -1.270154     -5.751932      1.479555
  H      -2.369767     -6.527767      0.303650
  C      -1.917736     -2.664780      2.206067
  C      -0.690378     -2.677087      1.486557
  C       0.295975     -1.739271      1.715172
  C       0.104921     -0.729591      2.675339
  C      -1.081009     -0.669930      3.376858
  C      -2.123783     -1.606599      3.168576
  C      -3.352770     -1.539682      3.904705
  O      -4.139817     -2.576308      3.952461
  C      -3.879452     -0.387271      4.628592
  F      -5.014221     -0.741127      5.311490
  S      -3.402588      1.170541      4.688493
  C      -7.035770     -5.607839      3.330911
  C      -7.830849     -6.596095      3.958068
  C      -9.144092     -6.341989      4.323584
  C      -9.741293     -5.099037      4.062105
  C      -9.012153     -4.133587      3.392405
  C      -7.672422     -4.360528      3.009019
  C      -6.969884     -3.369241      2.227275
  O      -5.727562     -3.327452      2.080310
  C      -7.726961     -2.291698      1.493938
  F      -8.804817     -2.789260      0.838947
  S      -7.331282     -0.734806      1.458023
  C      -2.637530     -4.209263      5.803331
  C      -1.337519     -4.003575      6.315688
  C      -1.113683     -3.169451      7.401881
  C      -2.178534     -2.524717      8.046334
  C      -3.471257     -2.774011      7.623033
  C      -3.735614     -3.621610      6.524346
  C      -5.094788     -3.959761      6.175029
  O      -5.460809     -4.370884      5.033932
  C      -6.189338     -3.973133      7.195251
  F      -7.383113     -3.759336      6.601200
  S      -6.083623     -4.318335      8.768668
  H      -0.494890     -3.471976      0.770489
  H       1.234919     -1.802289      1.163358
  H       0.893054     -0.003783      2.876418
  H      -1.230183      0.106609      4.122731
  H      -7.385792     -7.556441      4.213776
  H      -9.710698     -7.117198      4.842128
  H     -10.765744     -4.900227      4.374870
  H      -9.472205     -3.170844      3.168676
  H      -0.481258     -4.439196      5.805124
  H      -0.088583     -2.992220      7.730668
  H      -1.993361     -1.835044      8.868717
  H      -4.306438     -2.284100      8.119206
  N      -4.189030     -4.557322      0.315954
  N      -5.261758     -4.594491     -2.535247
  H      -5.900228     -5.391228     -2.495907
  H      -4.711323     -4.702108     -3.389917
  H      -5.842109     -3.763044     -2.668708
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.362506993107
  N      -2.837824     -3.665119      1.985254
  C      -2.809210     -4.469534      0.730175
  C      -2.298434     -5.835421      1.152878
  N      -3.176046     -6.286788      2.270771
  C      -4.209209     -7.241514      1.789190
  C      -5.337439     -7.248450      2.786905
  N      -5.712846     -5.851671      3.013974
  Mo     -4.221922     -4.417827      3.270301
  N      -2.836649     -4.932462      4.639918
  C      -1.747560     -5.811686      4.205741
  C      -2.362410     -6.899953      3.358424
  H      -1.243814     -6.270875      5.068931
  H      -0.990478     -5.239411      3.640376
  H      -3.026566     -7.507934      3.985778
  H      -1.596282     -7.561191      2.923933
  H      -6.185635     -7.810618      2.369317
  H      -5.049837     -7.743375      3.732651
  H      -4.571090     -6.855664      0.829601
  H      -3.767142     -8.242021      1.653211
  H      -2.148967     -3.998563     -0.013700
  H      -4.386020     -3.863269     -0.394982
  H      -1.261461     -5.762155      1.504374
  H      -2.346612     -6.559304      0.327633
  C      -1.912915     -2.667043      2.185325
  C      -0.691872     -2.669908      1.455217
  C       0.286341     -1.720287      1.669660
  C       0.092398     -0.707792      2.626097
  C      -1.087905     -0.657475      3.338120
  C      -2.122302     -1.606332      3.144912
  C      -3.346974     -1.547377      3.889682
  O      -4.129910     -2.587865      3.934068
  C      -3.875273     -0.403371      4.624253
  F      -5.012621     -0.765235      5.300682
  S      -3.394159      1.151987      4.717141
  C      -7.031608     -5.612046      3.325152
  C      -7.832166     -6.602981      3.942154
  C      -9.142996     -6.345549      4.314077
  C      -9.734569     -5.096419      4.069697
  C      -9.001187     -4.128061      3.408980
  C      -7.663956     -4.358437      3.018978
  C      -6.965830     -3.361431      2.240692
  O      -5.728196     -3.323137      2.065389
  C      -7.735664     -2.267849      1.542028
  F      -8.773720     -2.763279      0.824215
  S      -7.383738     -0.702160      1.601503
  C      -2.643613     -4.209370      5.803421
  C      -1.346283     -4.003012      6.322705
  C      -1.129225     -3.168816      7.410043
  C      -2.198207     -2.526431      8.050641
  C      -3.488224     -2.775949      7.620318
  C      -3.745349     -3.621649      6.517811
  C      -5.101837     -3.956217      6.160322
  O      -5.467029     -4.374165      5.023049
  C      -6.202883     -3.958778      7.177797
  F      -7.385213     -3.686355      6.587712
  S      -6.104941     -4.346508      8.740219
  H      -0.494846     -3.466107      0.741010
  H       1.220500     -1.775038      1.108924
  H       0.873791      0.028391      2.815690
  H      -1.240283      0.122682      4.079552
  H      -7.393329     -7.569093      4.186400
  H      -9.712739     -7.124307      4.823903
  H     -10.757064     -4.896106      4.387799
  H      -9.455859     -3.159767      3.197272
  H      -0.487286     -4.438862      5.816976
  H      -0.105991     -2.990688      7.744201
  H      -2.017865     -1.838561      8.875650
  H      -4.326228     -2.288282      8.114178
  N      -4.178538     -4.578906      0.319133
  N      -5.247873     -4.550462     -2.526235
  H      -5.891072     -5.343309     -2.489697
  H      -4.698954     -4.654707     -3.382169
  H      -5.820976     -3.712658     -2.649931
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.363108490983
  N      -2.824226     -3.679171      1.979633
  C      -2.796305     -4.497070      0.732543
  C      -2.288003     -5.857321      1.172417
  N      -3.170761     -6.303119      2.288842
  C      -4.201685     -7.258277      1.801106
  C      -5.339880     -7.256869      2.787288
  N      -5.712643     -5.857569      3.002768
  Mo     -4.212996     -4.426674      3.258759
  N      -2.836512     -4.936310      4.642533
  C      -1.749257     -5.826132      4.224603
  C      -2.364739     -6.916863      3.381189
  H      -1.253792     -6.279546      5.095393
  H      -0.985364     -5.263038      3.658947
  H      -3.035951     -7.516563      4.009103
  H      -1.601827     -7.585238      2.952208
  H      -6.185472     -7.818507      2.363360
  H      -5.064201     -7.748196      3.738550
  H      -4.553932     -6.877822      0.836009
  H      -3.759827     -8.260090      1.674794
  H      -2.130645     -4.038962     -0.014686
  H      -4.369440     -3.870346     -0.390051
  H      -1.254859     -5.771088      1.533455
  H      -2.322241     -6.592272      0.356330
  C      -1.908177     -2.669868      2.166271
  C      -0.692829     -2.663641      1.427290
  C       0.277674     -1.703064      1.628711
  C       0.081369     -0.688417      2.581997
  C      -1.093701     -0.647493      3.303830
  C      -2.120137     -1.607237      3.123896
  C      -3.340734     -1.554657      3.877510
  O      -4.121134     -2.597963      3.916240
  C      -3.869539     -0.419073      4.623064
  F      -5.022734     -0.782756      5.273398
  S      -3.394932      1.137669      4.733434
  C      -7.030807     -5.616637      3.321206
  C      -7.832126     -6.610077      3.932498
  C      -9.142595     -6.353368      4.308361
  C      -9.733467     -5.102614      4.073303
  C      -8.998265     -4.130305      3.419485
  C      -7.661780     -4.359659      3.027534
  C      -6.967797     -3.352945      2.258172
  O      -5.734173     -3.317034      2.059704
  C      -7.745309     -2.239732      1.599408
  F      -8.738972     -2.720352      0.811804
  S      -7.439909     -0.672959      1.768093
  C      -2.647550     -4.209352      5.802895
  C      -1.351503     -4.003589      6.328114
  C      -1.138907     -3.168910      7.415217
  C      -2.210443     -2.525754      8.052365
  C      -3.498355     -2.773586      7.617056
  C      -3.751390     -3.619163      6.512365
  C      -5.104700     -3.952055      6.149727
  O      -5.471101     -4.378438      5.017251
  C      -6.212896     -3.941781      7.164984
  F      -7.382086     -3.619642      6.577186
  S      -6.124811     -4.365497      8.717174
  H      -0.491853     -3.460390      0.714690
  H       1.206821     -1.750627      1.059012
  H       0.856270      0.057209      2.761499
  H      -1.249677      0.135148      4.041937
  H      -7.396345     -7.579618      4.168254
  H      -9.712802     -7.135855      4.812090
  H     -10.755920     -4.903722      4.392554
  H      -9.452332     -3.160008      3.214206
  H      -0.490885     -4.440290      5.825859
  H      -0.116901     -2.990677      7.753314
  H      -2.032246     -1.838536      8.878496
  H      -4.337534     -2.284240      8.107505
  N      -4.164152     -4.599268      0.314401
  N      -5.228040     -4.503683     -2.533234
  H      -5.874542     -5.294070     -2.499944
  H      -4.682402     -4.601533     -3.392096
  H      -5.798778     -3.662736     -2.647809
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.363582327273
  N      -2.813005     -3.693213      1.974554
  C      -2.782550     -4.522184      0.733945
  C      -2.278677     -5.878616      1.191866
  N      -3.166914     -6.317954      2.306560
  C      -4.195973     -7.273173      1.812672
  C      -5.343956     -7.264141      2.786928
  N      -5.714509     -5.862958      2.991629
  Mo     -4.207617     -4.432831      3.248477
  N      -2.836298     -4.938779      4.645250
  C      -1.751302     -5.837598      4.241663
  C      -2.368435     -6.931463      3.403638
  H      -1.262003     -6.284748      5.118918
  H      -0.982410     -5.282592      3.674467
  H      -3.046792     -7.521975      4.032799
  H      -1.609476     -7.607731      2.980282
  H      -6.187157     -7.825192      2.357015
  H      -5.079497     -7.753431      3.742718
  H      -4.539067     -6.896712      0.842851
  H      -3.753778     -8.275660      1.693935
  H      -2.111021     -4.075933     -0.015261
  H      -4.358852     -3.880631     -0.388745
  H      -1.248768     -5.782091      1.560414
  H      -2.300442     -6.623451      0.384261
  C      -1.905623     -2.673203      2.149251
  C      -0.694684     -2.659532      1.403922
  C       0.267978     -1.688253      1.593005
  C       0.067960     -0.669714      2.541039
  C      -1.102826     -0.636975      3.270804
  C      -2.120701     -1.607804      3.103588
  C      -3.337310     -1.560346      3.865137
  O      -4.115479     -2.606522      3.898071
  C      -3.863196     -0.433252      4.623332
  F      -4.997728     -0.812278      5.299504
  S      -3.366973      1.112770      4.785345
  C      -7.032058     -5.621597      3.318561
  C      -7.831698     -6.616601      3.927930
  C      -9.143914     -6.363125      4.302796
  C      -9.737636     -5.114368      4.067887
  C      -9.001586     -4.138329      3.419335
  C      -7.663597     -4.363721      3.031522
  C      -6.973007     -3.347527      2.272354
  O      -5.742423     -3.313189      2.056564
  C      -7.754035     -2.216590      1.649360
  F      -8.699496     -2.675084      0.792145
  S      -7.498218     -0.657155      1.926597
  C      -2.650458     -4.207150      5.801780
  C      -1.354909     -4.002046      6.331876
  C      -1.144901     -3.165727      7.417315
  C      -2.217586     -2.519152      8.050917
  C      -3.503877     -2.764400      7.612064
  C      -3.755232     -3.611423      6.506953
  C      -5.106238     -3.943035      6.142558
  O      -5.474736     -4.379063      5.015686
  C      -6.221176     -3.916880      7.155760
  F      -7.377362     -3.557373      6.566955
  S      -6.147725     -4.378955      8.696672
  H      -0.487480     -3.457431      0.694208
  H       1.192893     -1.730597      1.016008
  H       0.835873      0.085519      2.710513
  H      -1.263817      0.149081      4.004433
  H      -7.396472     -7.587028      4.160678
  H      -9.713001     -7.148378      4.803624
  H     -10.761968     -4.918494      4.383107
  H      -9.458249     -3.168922      3.214328
  H      -0.493392     -4.440780      5.832915
  H      -0.123695     -2.988220      7.758484
  H      -2.039664     -1.831742      8.877107
  H      -4.343453     -2.271587      8.098717
  N      -4.148143     -4.620603      0.305460
  N      -5.209549     -4.460284     -2.548254
  H      -5.856500     -5.250710     -2.517282
  H      -4.670242     -4.548951     -3.412316
  H      -5.783889     -3.620102     -2.653781
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.364041297657
  N      -2.800937     -3.706350      1.971481
  C      -2.767957     -4.542897      0.736431
  C      -2.267351     -5.897136      1.206220
  N      -3.161345     -6.329207      2.318929
  C      -4.190617     -7.283191      1.821342
  C      -5.344113     -7.269503      2.788031
  N      -5.712244     -5.867445      2.989740
  Mo     -4.198569     -4.439192      3.244443
  N      -2.833952     -4.943512      4.649593
  C      -1.750905     -5.848360      4.255425
  C      -2.369418     -6.943267      3.420071
  H      -1.267024     -6.292921      5.136948
  H      -0.977851     -5.298561      3.688681
  H      -3.053300     -7.528215      4.048633
  H      -1.612621     -7.624576      3.001042
  H      -6.186239     -7.828699      2.353393
  H      -5.086719     -7.760129      3.745354
  H      -4.527344     -6.907396      0.849003
  H      -3.748690     -8.286136      1.706293
  H      -2.094920     -4.104516     -0.016141
  H      -4.352976     -3.889070     -0.375736
  H      -1.239135     -5.798168      1.578581
  H      -2.283836     -6.647489      0.403489
  C      -1.902034     -2.677164      2.137023
  C      -0.694035     -2.660048      1.387315
  C       0.261434     -1.679454      1.564167
  C       0.056399     -0.654372      2.503917
  C      -1.111039     -0.626007      3.239359
  C      -2.121161     -1.607227      3.085906
  C      -3.334896     -1.564713      3.853102
  O      -4.109448     -2.615358      3.881243
  C      -3.863243     -0.445560      4.619087
  F      -5.020396     -0.822588      5.258904
  S      -3.376718      1.102695      4.792819
  C      -7.028195     -5.624842      3.320352
  C      -7.829644     -6.620540      3.926224
  C      -9.143534     -6.368242      4.296706
  C      -9.738246     -5.120285      4.060243
  C      -8.999161     -4.142181      3.418355
  C      -7.658683     -4.365239      3.037455
  C      -6.971061     -3.345755      2.282071
  O      -5.744386     -3.313720      2.047099
  C      -7.757943     -2.203744      1.684626
  F      -8.653920     -2.642801      0.766747
  S      -7.562431     -0.657904      2.062055
  C      -2.650890     -4.208544      5.804344
  C      -1.356276     -4.005754      6.339005
  C      -1.147934     -3.171050      7.425689
  C      -2.221097     -2.523841      8.058521
  C      -3.506054     -2.765913      7.615560
  C      -3.755854     -3.608681      6.506575
  C      -5.107129     -3.932514      6.139385
  O      -5.477406     -4.374267      5.017187
  C      -6.227206     -3.888367      7.149932
  F      -7.366376     -3.476082      6.564204
  S      -6.175360     -4.399759      8.675272
  H      -0.481583     -3.461665      0.683272
  H       1.183886     -1.719595      0.983087
  H       0.817666      0.109880      2.662775
  H      -1.276691      0.165561      3.966026
  H      -7.396080     -7.591765      4.158306
  H      -9.713292     -7.154799      4.794765
  H     -10.764726     -4.926094      4.369407
  H      -9.456225     -3.172966      3.212310
  H      -0.494051     -4.445924      5.842547
  H      -0.127417     -2.996068      7.770283
  H      -2.043650     -1.839567      8.887444
  H      -4.346556     -2.273399      8.101313
  N      -4.133342     -4.641689      0.303463
  N      -5.202401     -4.413655     -2.549427
  H      -5.847983     -5.205348     -2.518981
  H      -4.673450     -4.491817     -3.420925
  H      -5.781814     -3.575220     -2.641985
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.364468680022
  N      -2.790372     -3.719199      1.968901
  C      -2.753877     -4.562409      0.739888
  C      -2.256374     -5.915554      1.217400
  N      -3.156239     -6.340131      2.327790
  C      -4.186867     -7.292428      1.828865
  C      -5.344515     -7.273055      2.789373
  N      -5.710812     -5.870303      2.988698
  Mo     -4.192139     -4.443905      3.241272
  N      -2.831374     -4.947232      4.652701
  C      -1.750416     -5.856749      4.265774
  C      -2.370751     -6.953165      3.433923
  H      -1.270765     -6.299139      5.150788
  H      -0.973885     -5.312057      3.698881
  H      -3.059409     -7.532822      4.062243
  H      -1.615313     -7.639223      3.020104
  H      -6.186004     -7.830633      2.351206
  H      -5.093079     -7.764799      3.747936
  H      -4.517383     -6.917661      0.853963
  H      -3.746180     -8.296351      1.718101
  H      -2.082374     -4.130009     -0.017466
  H      -4.349485     -3.898017     -0.354267
  H      -1.228716     -5.819297      1.591250
  H      -2.271670     -6.668063      0.416532
  C      -1.899512     -2.681985      2.127724
  C      -0.692450     -2.663905      1.376223
  C       0.255680     -1.674401      1.541362
  C       0.043215     -0.640313      2.469555
  C      -1.122079     -0.614012      3.208182
  C      -2.124011     -1.606029      3.069131
  C      -3.335208     -1.567797      3.840039
  O      -4.106019     -2.622993      3.864772
  C      -3.865698     -0.456224      4.613365
  F      -5.033934     -0.835365      5.232650
  S      -3.378844      1.089504      4.808629
  C      -7.024914     -5.627341      3.321923
  C      -7.827640     -6.624569      3.924370
  C      -9.143857     -6.375544      4.288245
  C      -9.741262     -5.129522      4.047897
  C      -8.999641     -4.148334      3.414213
  C      -7.655510     -4.366533      3.042436
  C      -6.970646     -3.345349      2.289388
  O      -5.746875     -3.316062      2.037531
  C      -7.761575     -2.195366      1.711326
  F      -8.606078     -2.613386      0.737312
  S      -7.622171     -0.667371      2.173339
  C      -2.650023     -4.208441      5.805537
  C      -1.356000     -4.006676      6.342336
  C      -1.148005     -3.174375      7.430906
  C      -2.220929     -2.528084      8.065168
  C      -3.505075     -2.767358      7.618872
  C      -3.754225     -3.605533      6.506497
  C      -5.107174     -3.920982      6.138227
  O      -5.478336     -4.368959      5.020528
  C      -6.231076     -3.857122      7.144735
  F      -7.349551     -3.383888      6.565249
  S      -6.206498     -4.417822      8.652833
  H      -0.474037     -3.471145      0.680569
  H       1.177540     -1.714335      0.959356
  H       0.797435      0.133091      2.617375
  H      -1.293040      0.184565      3.926006
  H      -7.394162     -7.595531      4.157390
  H      -9.713506     -7.163889      4.783598
  H     -10.770880     -4.938570      4.348408
  H      -9.458044     -3.180044      3.206221
  H      -0.493441     -4.447489      5.846977
  H      -0.127810     -3.001779      7.777629
  H      -2.043540     -1.848357      8.897809
  H      -4.346766     -2.277374      8.105488
  N      -4.120134     -4.664555      0.305683
  N      -5.196204     -4.366045     -2.540221
  H      -5.838726     -5.160518     -2.512307
  H      -4.677643     -4.432490     -3.419007
  H      -5.782811     -3.531080     -2.619962
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.364999655132
  N      -2.783643     -3.731300      1.967726
  C      -2.741986     -4.579689      0.745263
  C      -2.247211     -5.933394      1.224364
  N      -3.152283     -6.351333      2.331936
  C      -4.185342     -7.301824      1.835448
  C      -5.345601     -7.274754      2.791507
  N      -5.711759     -5.871409      2.987129
  Mo     -4.192153     -4.445714      3.238498
  N      -2.828826     -4.948927      4.653137
  C      -1.749885     -5.860647      4.270049
  C      -2.372550     -6.960113      3.444124
  H      -1.271569     -6.300384      5.157328
  H      -0.971608     -5.320963      3.700870
  H      -3.064506     -7.534385      4.073709
  H      -1.617450     -7.650721      3.036900
  H      -6.186681     -7.831989      2.351900
  H      -5.098745     -7.765896      3.751710
  H      -4.509859     -6.929880      0.857436
  H      -3.747358     -8.307623      1.731018
  H      -2.075967     -4.149951     -0.018479
  H      -4.350358     -3.905900     -0.319670
  H      -1.218552     -5.846498      1.596733
  H      -2.266640     -6.683112      0.420869
  C      -1.898867     -2.689098      2.124531
  C      -0.689852     -2.674149      1.375069
  C       0.252423     -1.678040      1.530679
  C       0.031190     -0.633234      2.444979
  C      -1.133900     -0.605148      3.183119
  C      -2.129438     -1.605940      3.056949
  C      -3.339109     -1.569819      3.828668
  O      -4.107614     -2.628556      3.850810
  C      -3.870877     -0.464663      4.609115
  F      -5.046042     -0.845736      5.213953
  S      -3.379889      1.076834      4.824590
  C      -7.024346     -5.629946      3.321778
  C      -7.826394     -6.629769      3.922391
  C      -9.145602     -6.387320      4.278050
  C      -9.748291     -5.144925      4.031363
  C      -9.006111     -4.159365      3.406105
  C      -7.657605     -4.369319      3.043893
  C      -6.974707     -3.347447      2.292751
  O      -5.751536     -3.321365      2.030992
  C      -7.764130     -2.193409      1.722271
  F      -8.556740     -2.591497      0.698603
  S      -7.669979     -0.681614      2.244552
  C      -2.647052     -4.205672      5.803364
  C      -1.352507     -4.001839      6.337493
  C      -1.142466     -3.171489      7.427384
  C      -2.214085     -2.528530      8.066855
  C      -3.498540     -2.767588      7.620825
  C      -3.748933     -3.601395      6.506183
  C      -5.104922     -3.909532      6.140565
  O      -5.476077     -4.365218      5.027109
  C      -6.229827     -3.824515      7.141816
  F      -7.325386     -3.287956      6.571748
  S      -6.235730     -4.430408      8.632323
  H      -0.466097     -3.488844      0.690053
  H       1.176146     -1.720722      0.951876
  H       0.779429      0.147761      2.582868
  H      -1.309409      0.201099      3.891280
  H      -7.390108     -7.598503      4.158970
  H      -9.713177     -7.177999      4.771988
  H     -10.781737     -4.959130      4.321644
  H      -9.467356     -3.192950      3.196021
  H      -0.490330     -4.441464      5.840308
  H      -0.121713     -2.999260      7.772538
  H      -2.035588     -1.853452      8.902917
  H      -4.341482     -2.282906      8.111025
  N      -4.110084     -4.688661      0.313808
  N      -5.189951     -4.311954     -2.516892
  H      -5.826770     -5.111593     -2.496547
  H      -4.680881     -4.364084     -3.402383
  H      -5.787117     -3.483146     -2.584485
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.365539185646
  N      -2.779350     -3.742851      1.965314
  C      -2.734463     -4.596636      0.750544
  C      -2.239100     -5.949680      1.227717
  N      -3.147248     -6.363484      2.333303
  C      -4.181852     -7.314330      1.842483
  C      -5.342972     -7.279635      2.796794
  N      -5.710673     -5.875456      2.987387
  Mo     -4.193534     -4.449268      3.233916
  N      -2.828378     -4.949882      4.651756
  C      -1.749582     -5.862043      4.272280
  C      -2.371642     -6.965425      3.451874
  H      -1.271786     -6.298401      5.161732
  H      -0.970258     -5.326342      3.700823
  H      -3.064912     -7.536116      4.083089
  H      -1.614736     -7.658532      3.051846
  H      -6.183375     -7.838590      2.358009
  H      -5.098568     -7.766819      3.759520
  H      -4.502333     -6.948237      0.861073
  H      -3.746988     -8.322475      1.746902
  H      -2.076624     -4.167382     -0.020891
  H      -4.353805     -3.910670     -0.275108
  H      -1.209105     -5.871971      1.597969
  H      -2.264928     -6.695376      0.420692
  C      -1.899028     -2.697612      2.121068
  C      -0.687536     -2.686350      1.374104
  C       0.249640     -1.684779      1.520944
  C       0.019804     -0.630054      2.422049
  C      -1.145477     -0.599636      3.159097
  C      -2.135627     -1.607815      3.044862
  C      -3.343817     -1.573621      3.817293
  O      -4.110703     -2.635227      3.837606
  C      -3.875964     -0.474623      4.606013
  F      -5.050320     -0.860697      5.208910
  S      -3.376040      1.060001      4.846817
  C      -7.022892     -5.634808      3.320110
  C      -7.826443     -6.636251      3.918285
  C      -9.146770     -6.396895      4.269642
  C      -9.751240     -5.155121      4.021925
  C      -9.008030     -4.167346      3.402779
  C      -7.657585     -4.373550      3.044370
  C      -6.976518     -3.354268      2.290716
  O      -5.754454     -3.332220      2.020333
  C      -7.763375     -2.198585      1.721949
  F      -8.508629     -2.579108      0.657878
  S      -7.705360     -0.700270      2.286471
  C      -2.646783     -4.202107      5.799351
  C      -1.352094     -3.994817      6.330715
  C      -1.141121     -3.164805      7.421035
  C      -2.212331     -2.526048      8.065069
  C      -3.496929     -2.767109      7.619855
  C      -3.747097     -3.597830      6.503284
  C      -5.104811     -3.899956      6.138819
  O      -5.474570     -4.363373      5.028992
  C      -6.230841     -3.793847      7.132883
  F      -7.300053     -3.196033      6.572124
  S      -6.268944     -4.441004      8.604756
  H      -0.460930     -3.508690      0.699382
  H       1.175624     -1.729586      0.945967
  H       0.762665      0.157641      2.550651
  H      -1.324972      0.213933      3.857813
  H      -7.389146     -7.603987      4.156669
  H      -9.713751     -7.189022      4.761873
  H     -10.786460     -4.971582      4.307132
  H      -9.468640     -3.200325      3.193595
  H      -0.489789     -4.432698      5.832162
  H      -0.119872     -2.990885      7.763769
  H      -2.033934     -1.853978      8.903447
  H      -4.341448     -2.288210      8.113411
  N      -4.103956     -4.713400      0.326700
  N      -5.185460     -4.248693     -2.480066
  H      -5.815388     -5.054284     -2.470643
  H      -4.684008     -4.285068     -3.370904
  H      -5.792079     -3.425686     -2.534713
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.366114799140
  N      -2.778398     -3.752753      1.963165
  C      -2.733195     -4.611679      0.755969
  C      -2.233908     -5.963287      1.228748
  N      -3.142657     -6.376551      2.333725
  C      -4.177717     -7.329453      1.850642
  C      -5.338884     -7.286935      2.805099
  N      -5.709661     -5.881662      2.987873
  Mo     -4.199430     -4.452453      3.226626
  N      -2.830313     -4.948042      4.648109
  C      -1.750053     -5.859192      4.271913
  C      -2.369178     -6.968614      3.458279
  H      -1.270503     -6.289924      5.163262
  H      -0.971392     -5.326506      3.696592
  H      -3.061890     -7.536227      4.092684
  H      -1.609353     -7.663141      3.065861
  H      -6.178408     -7.849706      2.369507
  H      -5.095173     -7.766162      3.771657
  H      -4.496377     -6.972221      0.865660
  H      -3.746475     -8.340317      1.766017
  H      -2.085130     -4.180905     -0.023746
  H      -4.362836     -3.911033     -0.221825
  H      -1.202639     -5.892194      1.596813
  H      -2.266481     -6.704604      0.418035
  C      -1.898785     -2.708110      2.119070
  C      -0.685163     -2.700832      1.374243
  C       0.248805     -1.695818      1.513818
  C       0.012201     -0.632588      2.403717
  C      -1.153595     -0.599233      3.139360
  C      -2.139638     -1.613018      3.035651
  C      -3.346907     -1.578124      3.807786
  O      -4.115635     -2.639649      3.827032
  C      -3.876184     -0.481440      4.602483
  F      -5.049159     -0.867261      5.207297
  S      -3.361690      1.044984      4.862470
  C      -7.022736     -5.642058      3.317686
  C      -7.826939     -6.644640      3.914597
  C      -9.147456     -6.407226      4.265030
  C      -9.752925     -5.165346      4.018430
  C      -9.010108     -4.176635      3.401197
  C      -7.659286     -4.381048      3.042536
  C      -6.979370     -3.365564      2.283786
  O      -5.757081     -3.347737      2.010812
  C      -7.759952     -2.211247      1.707502
  F      -8.469543     -2.581794      0.616638
  S      -7.720965     -0.717990      2.288122
  C      -2.648388     -4.196562      5.793069
  C      -1.353233     -3.985452      6.321700
  C      -1.142020     -3.155936      7.412503
  C      -2.213434     -2.522135      8.061279
  C      -3.498125     -2.765346      7.617293
  C      -3.747740     -3.593620      6.498586
  C      -5.105270     -3.892883      6.134103
  O      -5.472604     -4.364522      5.026813
  C      -6.233163     -3.770111      7.120190
  F      -7.278159     -3.123880      6.566544
  S      -6.297456     -4.446317      8.577109
  H      -0.459071     -3.529845      0.707518
  H       1.176709     -1.742116      0.942087
  H       0.751007      0.160234      2.524129
  H      -1.336371      0.220994      3.829479
  H      -7.388501     -7.611690      4.153597
  H      -9.713924     -7.200462      4.756027
  H     -10.788565     -4.983007      4.302871
  H      -9.469273     -3.208707      3.193156
  H      -0.490609     -4.420799      5.821500
  H      -0.120234     -2.979512      7.752365
  H      -2.035617     -1.852600      8.901789
  H      -4.343727     -2.291728      8.114369
  N      -4.103854     -4.736321      0.342745
  N      -5.181544     -4.174304     -2.433127
  H      -5.802395     -4.987288     -2.439522
  H      -4.683897     -4.192238     -3.327028
  H      -5.798073     -3.357796     -2.475702
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.366743010664
  N      -2.777725     -3.761327      1.960343
  C      -2.736747     -4.625936      0.760026
  C      -2.230068     -5.974527      1.229803
  N      -3.137413     -6.389569      2.335973
  C      -4.171096     -7.346215      1.859884
  C      -5.332212     -7.298231      2.815226
  N      -5.706295     -5.891861      2.990432
  Mo     -4.204118     -4.457834      3.216847
  N      -2.834323     -4.945292      4.644119
  C      -1.750705     -5.854893      4.272624
  C      -2.364051     -6.971222      3.464970
  H      -1.269024     -6.278597      5.166107
  H      -0.973713     -5.323312      3.693780
  H      -3.054947     -7.537277      4.102654
  H      -1.600538     -7.665489      3.079080
  H      -6.170539     -7.865480      2.383335
  H      -5.087806     -7.768134      3.785788
  H      -4.490376     -6.998364      0.872089
  H      -3.742196     -8.359064      1.785378
  H      -2.098060     -4.193896     -0.027900
  H      -4.377011     -3.908165     -0.165980
  H      -1.198427     -5.903604      1.597060
  H      -2.266652     -6.714581      0.418253
  C      -1.896877     -2.718688      2.113916
  C      -0.683453     -2.714459      1.368292
  C       0.249404     -1.707987      1.501458
  C       0.010386     -0.639566      2.385034
  C      -1.154853     -0.603840      3.121514
  C      -2.139269     -1.620233      3.025962
  C      -3.346187     -1.583933      3.798572
  O      -4.118491     -2.643553      3.816622
  C      -3.872717     -0.488714      4.598236
  F      -5.045452     -0.873991      5.203236
  S      -3.346103      1.030407      4.877270
  C      -7.020879     -5.652114      3.316189
  C      -7.826785     -6.653817      3.912818
  C      -9.146274     -6.414173      4.265308
  C      -9.750090     -5.170652      4.021253
  C      -9.007079     -4.183770      3.401723
  C      -7.657561     -4.391206      3.040115
  C      -6.978756     -3.380956      2.273682
  O      -5.756857     -3.366702      1.998465
  C      -7.755048     -2.228462      1.690241
  F      -8.438985     -2.593024      0.581486
  S      -7.730659     -0.738281      2.280091
  C      -2.653259     -4.190712      5.786691
  C      -1.358311     -3.976319      6.315619
  C      -1.149515     -3.146449      7.406452
  C      -2.222636     -2.516215      8.056558
  C      -3.506455     -2.760778      7.611667
  C      -3.753442     -3.588120      6.490861
  C      -5.108364     -3.886709      6.123089
  O      -5.473072     -4.365958      5.017860
  C      -6.240212     -3.752987      7.102567
  F      -7.263886     -3.069227      6.555195
  S      -6.324465     -4.454364      8.545369
  H      -0.461217     -3.548206      0.705970
  H       1.177552     -1.754688      0.930161
  H       0.747243      0.156072      2.498968
  H      -1.338711      0.220809      3.805949
  H      -7.389306     -7.621381      4.151513
  H      -9.713903     -7.206820      4.755938
  H     -10.784559     -4.986893      4.309063
  H      -9.462695     -3.214068      3.193837
  H      -0.494419     -4.409577      5.815938
  H      -0.127887     -2.967466      7.745558
  H      -2.046984     -1.847868      8.898511
  H      -4.352979     -2.289760      8.109820
  N      -4.108558     -4.757623      0.358620
  N      -5.180867     -4.091464     -2.382453
  H      -5.791031     -4.912410     -2.405277
  H      -4.684506     -4.088767     -3.277564
  H      -5.806625     -3.281355     -2.412488
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.367461735626
  N      -2.779051     -3.766142      1.958699
  C      -2.748302     -4.635779      0.762360
  C      -2.230548     -5.980753      1.229258
  N      -3.133484     -6.400162      2.339774
  C      -4.164035     -7.362234      1.870345
  C      -5.324955     -7.311290      2.827595
  N      -5.702711     -5.904047      2.995104
  Mo     -4.210717     -4.462141      3.205272
  N      -2.839814     -4.938613      4.639287
  C      -1.751114     -5.845411      4.271762
  C      -2.356813     -6.970320      3.470704
  H      -1.265009     -6.260229      5.166723
  H      -0.978404     -5.312270      3.688331
  H      -3.043817     -7.536036      4.112968
  H      -1.589482     -7.662866      3.089333
  H      -6.162133     -7.883711      2.400684
  H      -5.077581     -7.770579      3.802156
  H      -4.487267     -7.023954      0.880867
  H      -3.735463     -8.375943      1.803880
  H      -2.118944     -4.201615     -0.033369
  H      -4.402164     -3.901692     -0.106807
  H      -1.199027     -5.903443      1.595683
  H      -2.268563     -6.722410      0.419428
  C      -1.892434     -2.729338      2.108734
  C      -0.681407     -2.728383      1.359925
  C       0.254016     -1.723853      1.489605
  C       0.018617     -0.653947      2.372922
  C      -1.145489     -0.615164      3.111561
  C      -2.131656     -1.630019      3.019788
  C      -3.339275     -1.588491      3.791583
  O      -4.119791     -2.641705      3.809777
  C      -3.858065     -0.488604      4.591424
  F      -5.036324     -0.862029      5.192484
  S      -3.315230      1.024040      4.877132
  C      -7.019569     -5.664367      3.316422
  C      -7.825168     -6.663993      3.915693
  C      -9.144023     -6.421475      4.269877
  C      -9.747099     -5.177871      4.024250
  C      -9.005332     -4.194241      3.397534
  C      -7.657079     -4.405635      3.034195
  C      -6.977990     -3.400324      2.260558
  O      -5.754657     -3.387790      1.990968
  C      -7.749422     -2.253071      1.662403
  F      -8.425889     -2.624793      0.551208
  S      -7.725025     -0.756595      2.237058
  C      -2.659361     -4.182759      5.780111
  C      -1.364887     -3.966816      6.312185
  C      -1.160476     -3.138214      7.404264
  C      -2.236444     -2.510917      8.053663
  C      -3.518702     -2.754528      7.605512
  C      -3.761837     -3.580728      6.481850
  C      -5.111876     -3.882470      6.108231
  O      -5.473847     -4.367198      5.003222
  C      -6.249476     -3.747493      7.083503
  F      -7.262672     -3.048239      6.538717
  S      -6.340023     -4.461366      8.519097
  H      -0.466727     -3.563999      0.697087
  H       1.180755     -1.770871      0.916040
  H       0.757036      0.140747      2.483566
  H      -1.327704      0.211484      3.794167
  H      -7.387976     -7.631366      4.155980
  H      -9.712783     -7.212197      4.762387
  H     -10.780192     -4.992866      4.316347
  H      -9.458750     -3.224528      3.185457
  H      -0.499099     -4.397798      5.814022
  H      -0.139607     -2.957952      7.745200
  H      -2.063928     -1.844358      8.897863
  H      -4.365731     -2.283881      8.103249
  N      -4.122599     -4.774116      0.375121
  N      -5.188019     -4.003898     -2.328568
  H      -5.784146     -4.834528     -2.368568
  H      -4.688465     -3.978072     -3.221835
  H      -5.824470     -3.201673     -2.347643
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.368153078993
  N      -2.777482     -3.769544      1.956285
  C      -2.760942     -4.644880      0.763242
  C      -2.231784     -5.985497      1.231288
  N      -3.129626     -6.407402      2.347233
  C      -4.155778     -7.375932      1.882340
  C      -5.317750     -7.324236      2.839160
  N      -5.698393     -5.916715      3.000370
  Mo     -4.212417     -4.466616      3.193188
  N      -2.843516     -4.931236      4.635593
  C      -1.749559     -5.835394      4.272843
  C      -2.348274     -6.968161      3.478239
  H      -1.259789     -6.241552      5.169445
  H      -0.981561     -5.299648      3.685494
  H      -3.031435     -7.534158      4.124590
  H      -1.578123     -7.658682      3.099119
  H      -6.153378     -7.900974      2.415470
  H      -5.067963     -7.775554      3.816841
  H      -4.482654     -7.045383      0.891622
  H      -3.724034     -8.388643      1.821179
  H      -2.139952     -4.211953     -0.040836
  H      -4.431705     -3.896985     -0.050483
  H      -1.200951     -5.897443      1.596965
  H      -2.267557     -6.732655      0.426636
  C      -1.885152     -2.738335      2.099527
  C      -0.679295     -2.741128      1.343940
  C       0.260871     -1.740458      1.470541
  C       0.034851     -0.672062      2.358339
  C      -1.126206     -0.629517      3.102301
  C      -2.117599     -1.639155      3.012084
  C      -3.326513     -1.592093      3.783685
  O      -4.115886     -2.637794      3.801002
  C      -3.838482     -0.488734      4.584165
  F      -5.025675     -0.851586      5.174150
  S      -3.285426      1.019067      4.879892
  C      -7.017109     -5.677626      3.316973
  C      -7.822373     -6.675765      3.917743
  C      -9.142116     -6.431707      4.269288
  C      -9.745908     -5.189565      4.018701
  C      -9.004461     -4.207876      3.387918
  C      -7.655633     -4.421226      3.028320
  C      -6.976572     -3.417005      2.253623
  O      -5.752476     -3.403171      1.987409
  C      -7.748782     -2.271944      1.651397
  F      -8.417332     -2.646236      0.535828
  S      -7.737215     -0.776463      2.228112
  C      -2.665322     -4.174277      5.775093
  C      -1.372414     -3.957715      6.313200
  C      -1.174167     -3.130384      7.406754
  C      -2.253735     -2.504377      8.052419
  C      -3.533575     -2.745885      7.598209
  C      -3.771150     -3.570931      6.471788
  C      -5.116156     -3.874691      6.090251
  O      -5.475836     -4.363557      4.985943
  C      -6.261322     -3.739289      7.062090
  F      -7.265606     -3.029709      6.517423
  S      -6.360699     -4.468005      8.489369
  H      -0.473190     -3.576497      0.677753
  H       1.184139     -1.788746      0.891485
  H       0.777648      0.118792      2.467271
  H      -1.302835      0.196802      3.786628
  H      -7.385525     -7.642514      4.161142
  H      -9.712156     -7.220787      4.763048
  H     -10.779092     -5.005084      4.310895
  H      -9.457579     -3.239290      3.169963
  H      -0.503991     -4.387080      5.818416
  H      -0.154889     -2.949875      7.752436
  H      -2.085107     -1.839538      8.898857
  H      -4.381720     -2.273989      8.092971
  N      -4.139071     -4.790210      0.390098
  N      -5.200421     -3.921262     -2.276809
  H      -5.781260     -4.761776     -2.329228
  H      -4.697180     -3.872295     -3.167023
  H      -5.848371     -3.128091     -2.285833
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.368837777833
  N      -2.776066     -3.769654      1.953548
  C      -2.776113     -4.649212      0.762305
  C      -2.235689     -5.986429      1.231431
  N      -3.127504     -6.409317      2.353820
  C      -4.148641     -7.385330      1.893575
  C      -5.311978     -7.333831      2.848812
  N      -5.696754     -5.926967      3.003923
  Mo     -4.214862     -4.467202      3.180531
  N      -2.844997     -4.920026      4.630571
  C      -1.745942     -5.820242      4.270338
  C      -2.339477     -6.960983      3.483621
  H      -1.251284     -6.218078      5.167723
  H      -0.984021     -5.281164      3.678251
  H      -3.017943     -7.527477      4.134756
  H      -1.567341     -7.649351      3.104833
  H      -6.145599     -7.915377      2.428192
  H      -5.059226     -7.778915      3.828899
  H      -4.478710     -7.061632      0.901651
  H      -3.710561     -8.395422      1.836041
  H      -2.164931     -4.217925     -0.050983
  H      -4.467607     -3.894480      0.006377
  H      -1.204955     -5.888002      1.594154
  H      -2.268474     -6.739212      0.432074
  C      -1.875252     -2.747118      2.092271
  C      -0.674830     -2.755964      1.329754
  C       0.273169     -1.762237      1.456946
  C       0.060771     -0.697492      2.352513
  C      -1.097249     -0.648691      3.101371
  C      -2.097097     -1.649348      3.008641
  C      -3.308419     -1.592998      3.776803
  O      -4.110266     -2.627711      3.793112
  C      -3.808189     -0.481265      4.574358
  F      -5.009667     -0.822209      5.148327
  S      -3.238272      1.020783      4.869690
  C      -7.016977     -5.691202      3.316463
  C      -7.818695     -6.690301      3.919367
  C      -9.141409     -6.450580      4.263948
  C      -9.750911     -5.213522      4.003845
  C      -9.011902     -4.230276      3.372112
  C      -7.659869     -4.438659      3.020912
  C      -6.980714     -3.430179      2.253107
  O      -5.753960     -3.411472      1.995571
  C      -7.753914     -2.286723      1.648564
  F      -8.426445     -2.667783      0.537122
  S      -7.746063     -0.789308      2.219522
  C      -2.669714     -4.162838      5.769607
  C      -1.378965     -3.946285      6.314510
  C      -1.186984     -3.122320      7.411318
  C      -2.270063     -2.498194      8.053360
  C      -3.547351     -2.736756      7.591399
  C      -3.779090     -3.559149      6.461963
  C      -5.120328     -3.864699      6.072553
  O      -5.476573     -4.355503      4.967508
  C      -6.273261     -3.731208      7.039969
  F      -7.275282     -3.024300      6.489409
  S      -6.379846     -4.463529      8.465546
  H      -0.477923     -3.588792      0.657483
  H       1.192506     -1.813884      0.871926
  H       0.811106      0.086007      2.462741
  H      -1.265368      0.175955      3.790044
  H      -7.378763     -7.654098      4.168605
  H      -9.709971     -7.239781      4.759303
  H     -10.786329     -5.033957      4.291218
  H      -9.469800     -3.265654      3.147430
  H      -0.507686     -4.373235      5.822730
  H      -0.169672     -2.942593      7.763216
  H      -2.105250     -1.836703      8.903257
  H      -4.397351     -2.264317      8.082512
  N      -4.160272     -4.803368      0.406390
  N      -5.219139     -3.850349     -2.224359
  H      -5.782478     -4.701702     -2.286542
  H      -4.709848     -3.779322     -3.109440
  H      -5.881162     -3.068832     -2.227050
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.369617116591
  N      -2.771707     -3.768260      1.947572
  C      -2.789272     -4.652758      0.759695
  C      -2.238262     -5.986364      1.231018
  N      -3.124493     -6.406821      2.359464
  C      -4.140010     -7.391641      1.903510
  C      -5.305415     -7.340931      2.855112
  N      -5.695894     -5.935711      3.004453
  Mo     -4.213395     -4.466361      3.165910
  N      -2.843854     -4.907200      4.624217
  C      -1.739903     -5.803153      4.266860
  C      -2.329555     -6.950870      3.488027
  H      -1.242000     -6.193943      5.165419
  H      -0.983056     -5.261365      3.671120
  H      -3.003636     -7.518280      4.143128
  H      -1.555820     -7.636867      3.108402
  H      -6.135826     -7.928003      2.436184
  H      -5.050666     -7.781851      3.837080
  H      -4.470818     -7.074261      0.909643
  H      -3.692527     -8.397579      1.849597
  H      -2.189749     -4.225293     -0.064717
  H      -4.502044     -3.895864      0.063593
  H      -1.207052     -5.878889      1.589159
  H      -2.267575     -6.745268      0.437469
  C      -1.862519     -2.754944      2.082639
  C      -0.668179     -2.772014      1.312021
  C       0.289905     -1.787669      1.441383
  C       0.094859     -0.728568      2.347173
  C      -1.059367     -0.671232      3.101733
  C      -2.071304     -1.658978      3.004232
  C      -3.286012     -1.592524      3.767710
  O      -4.101161     -2.615229      3.781317
  C      -3.774685     -0.473460      4.562912
  F      -4.989486     -0.795303      5.119918
  S      -3.189700      1.022175      4.862676
  C      -7.016744     -5.705277      3.313086
  C      -7.814935     -6.708499      3.914551
  C      -9.141337     -6.477063      4.250447
  C      -9.758513     -5.245441      3.983508
  C      -9.021992     -4.256785      3.357693
  C      -7.665491     -4.455398      3.016232
  C      -6.988033     -3.436861      2.263545
  O      -5.759439     -3.410461      2.010659
  C      -7.766410     -2.289547      1.671425
  F      -8.449372     -2.669988      0.565612
  S      -7.763365     -0.796514      2.252023
  C      -2.674828     -4.149420      5.763550
  C      -1.387849     -3.932116      6.316856
  C      -1.203580     -3.111537      7.417567
  C      -2.290821     -2.489680      8.054372
  C      -3.564836     -2.726387      7.582252
  C      -3.788723     -3.545804      6.450006
  C      -5.127686     -3.850288      6.051420
  O      -5.478410     -4.341438      4.945033
  C      -6.288940     -3.716404      7.011545
  F      -7.288111     -3.013673      6.450682
  S      -6.409940     -4.449240      8.436586
  H      -0.481033     -3.600957      0.632243
  H       1.204659     -1.844763      0.849669
  H       0.855321      0.044623      2.460512
  H      -1.215123      0.150382      3.796710
  H      -7.371048     -7.669148      4.168290
  H      -9.707010     -7.269078      4.744672
  H     -10.797289     -5.073471      4.263241
  H      -9.486909     -3.296034      3.130912
  H      -0.512804     -4.356205      5.829283
  H      -0.188994     -2.932352      7.777464
  H      -2.131011     -1.831687      8.907895
  H      -4.418400     -2.254539      8.067734
  N      -4.180740     -4.816683      0.425141
  N      -5.240869     -3.793465     -2.169604
  H      -5.786616     -4.655348     -2.236160
  H      -4.725386     -3.703784     -3.048890
  H      -5.916914     -3.024278     -2.168023
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.370656519434
  N      -2.763536     -3.764915      1.938919
  C      -2.799240     -4.654692      0.755042
  C      -2.239349     -5.985342      1.228009
  N      -3.120443     -6.398744      2.362685
  C      -4.130221     -7.393558      1.910725
  C      -5.298587     -7.344144      2.856450
  N      -5.697743     -5.942045      2.999510
  Mo     -4.209462     -4.462524      3.148854
  N      -2.839427     -4.890949      4.615256
  C      -1.730715     -5.781728      4.260515
  C      -2.318377     -6.936212      3.490306
  H      -1.230730     -6.166566      5.160524
  H      -0.978014     -5.238141      3.661799
  H      -2.988317     -7.504368      4.149085
  H      -1.543674     -7.619942      3.108774
  H      -6.124000     -7.938426      2.437970
  H      -5.042934     -7.782594      3.839999
  H      -4.458602     -7.081980      0.913900
  H      -3.670307     -8.393729      1.860864
  H      -2.213978     -4.232484     -0.082382
  H      -4.533293     -3.901366      0.121545
  H      -1.206177     -5.872486      1.578172
  H      -2.266990     -6.749937      0.439977
  C      -1.845187     -2.762404      2.073431
  C      -0.656314     -2.790119      1.295391
  C       0.313973     -1.817574      1.429933
  C       0.138393     -0.765624      2.347174
  C      -1.012499     -0.697171      3.106197
  C      -2.039078     -1.668642      3.001020
  C      -3.258133     -1.589645      3.757107
  O      -4.088977     -2.597840      3.767604
  C      -3.732073     -0.460635      4.548392
  F      -4.960169     -0.758313      5.089807
  S      -3.126949      1.027060      4.846849
  C      -7.018256     -5.719775      3.304381
  C      -7.812599     -6.731652      3.899115
  C      -9.143154     -6.513705      4.225538
  C      -9.770146     -5.287309      3.957256
  C      -9.036837     -4.288129      3.345887
  C      -7.674836     -4.470868      3.014085
  C      -7.000439     -3.434677      2.288134
  O      -5.769803     -3.397796      2.038578
  C      -7.786129     -2.278138      1.722654
  F      -8.496256     -2.653931      0.631765
  S      -7.776069     -0.791453      2.317382
  C      -2.680593     -4.132510      5.755819
  C      -1.399238     -3.913278      6.319070
  C      -1.224382     -3.096756      7.424948
  C      -2.316704     -2.478631      8.055272
  C      -3.586634     -2.715311      7.570391
  C      -3.800464     -3.531317      6.435506
  C      -5.138996     -3.833445      6.026860
  O      -5.480649     -4.322416      4.917053
  C      -6.308350     -3.700421      6.976446
  F      -7.308864     -3.011684      6.398395
  S      -6.446822     -4.421825      8.407001
  H      -0.478302     -3.613588      0.606858
  H       1.224260     -1.882424      0.832100
  H       0.911076     -0.005550      2.466026
  H      -1.153468      0.120776      3.808444
  H      -7.363553     -7.689368      4.153974
  H      -9.703977     -7.312563      4.714245
  H     -10.813138     -5.125903      4.227229
  H      -9.511741     -3.331046      3.124282
  H      -0.519321     -4.333349      5.836676
  H      -0.213397     -2.917541      7.794639
  H      -2.163522     -1.824541      8.912907
  H      -4.445851     -2.246092      8.048235
  N      -4.199742     -4.826941      0.450203
  N      -5.271162     -3.758942     -2.112204
  H      -5.800131     -4.630770     -2.174849
  H      -4.749974     -3.657160     -2.985952
  H      -5.960405     -3.002083     -2.108381
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.372101515192
  N      -2.748203     -3.763599      1.927696
  C      -2.799347     -4.659365      0.751612
  C      -2.234506     -5.988127      1.224887
  N      -3.112614     -6.389123      2.363369
  C      -4.118352     -7.393197      1.914268
  C      -5.291289     -7.344258      2.850513
  N      -5.702634     -5.946815      2.986240
  Mo     -4.202134     -4.458253      3.128806
  N      -2.831416     -4.874852      4.603010
  C      -1.718814     -5.760208      4.253052
  C      -2.306463     -6.921271      3.492415
  H      -1.219364     -6.140014      5.155777
  H      -0.967360     -5.217857      3.652462
  H      -2.974317     -7.488606      4.153818
  H      -1.531032     -7.603926      3.110573
  H      -6.109088     -7.947631      2.429862
  H      -5.038169     -7.781534      3.835958
  H      -4.438474     -7.086803      0.912768
  H      -3.645923     -8.387447      1.871176
  H      -2.232076     -4.245029     -0.101816
  H      -4.553351     -3.912277      0.185150
  H      -1.197308     -5.877914      1.563517
  H      -2.265876     -6.756215      0.440490
  C      -1.823836     -2.770016      2.065098
  C      -0.638235     -2.809924      1.281990
  C       0.343165     -1.848554      1.421903
  C       0.183629     -0.801904      2.347003
  C      -0.965111     -0.720930      3.108067
  C      -2.005687     -1.676693      2.996209
  C      -3.229405     -1.586222      3.743599
  O      -4.075112     -2.580887      3.749706
  C      -3.690338     -0.449445      4.533046
  F      -4.927154     -0.728424      5.064621
  S      -3.065554      1.028937      4.834076
  C      -7.021297     -5.734338      3.286526
  C      -7.814863     -6.759839      3.864608
  C      -9.148551     -6.558215      4.183424
  C      -9.784110     -5.333107      3.926870
  C      -9.052711     -4.318690      3.341901
  C      -7.685457     -4.481904      3.016099
  C      -7.015724     -3.421878      2.327946
  O      -5.784041     -3.373577      2.073950
  C      -7.809863     -2.249065      1.808866
  F      -8.548439     -2.605554      0.729773
  S      -7.790304     -0.777747      2.438617
  C      -2.687193     -4.113580      5.744518
  C      -1.413041     -3.889289      6.317344
  C      -1.248409     -3.074815      7.427631
  C      -2.346351     -2.461784      8.050689
  C      -3.611663     -2.702727      7.552485
  C      -3.813838     -3.516712      6.416302
  C      -5.154451     -3.814415      5.998761
  O      -5.483438     -4.301256      4.884870
  C      -6.329821     -3.678112      6.933670
  F      -7.328002     -2.997624      6.336417
  S      -6.495820     -4.384539      8.369699
  H      -0.466514     -3.629132      0.587289
  H       1.250412     -1.922947      0.820511
  H       0.967270     -0.054056      2.471112
  H      -1.091746      0.094929      3.815036
  H      -7.362061     -7.717337      4.112337
  H      -9.704098     -7.368859      4.658473
  H     -10.830948     -5.182458      4.187600
  H      -9.537429     -3.362508      3.137826
  H      -0.527430     -4.304685      5.841109
  H      -0.241427     -2.893312      7.806689
  H      -2.201265     -1.810052      8.911318
  H      -4.478708     -2.238814      8.021058
  N      -4.209084     -4.837206      0.486625
  N      -5.308507     -3.746928     -2.044940
  H      -5.823555     -4.627087     -2.093446
  H      -4.787197     -3.641545     -2.917064
  H      -6.008276     -3.000739     -2.038054
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.373982598678
  N      -2.727586     -3.764246      1.916266
  C      -2.790665     -4.665343      0.751013
  C      -2.223831     -5.993776      1.220919
  N      -3.100537     -6.381080      2.361048
  C      -4.105152     -7.391795      1.913323
  C      -5.284069     -7.342419      2.837824
  N      -5.710427     -5.950592      2.965832
  Mo     -4.194463     -4.454499      3.106715
  N      -2.821835     -4.859994      4.587712
  C      -1.706047     -5.739973      4.244877
  C      -2.293955     -6.908175      3.493989
  H      -1.208719     -6.114676      5.151331
  H      -0.953303     -5.201674      3.642962
  H      -2.961609     -7.473008      4.157274
  H      -1.517279     -7.590873      3.114757
  H      -6.092172     -7.956114      2.412796
  H      -5.036652     -7.778260      3.825846
  H      -4.412846     -7.089956      0.906320
  H      -3.623543     -8.381743      1.879669
  H      -2.244774     -4.259704     -0.120190
  H      -4.562900     -3.926699      0.255322
  H      -1.181151     -5.892896      1.545491
  H      -2.265013     -6.762189      0.437363
  C      -1.800425     -2.777549      2.060317
  C      -0.615108     -2.828972      1.275555
  C       0.374819     -1.876761      1.420852
  C       0.225096     -0.832668      2.349620
  C      -0.923436     -0.739936      3.109309
  C      -1.975066     -1.683290      2.992241
  C      -3.202973     -1.583384      3.730204
  O      -4.062142     -2.566205      3.731798
  C      -3.652427     -0.440043      4.519209
  F      -4.892688     -0.704510      5.049297
  S      -3.006506      1.027617      4.823132
  C      -7.026109     -5.747307      3.260404
  C      -7.822508     -6.788260      3.814978
  C      -9.157362     -6.602059      4.129984
  C      -9.798370     -5.373849      3.896711
  C      -9.067392     -4.343607      3.344289
  C      -7.696174     -4.487821      3.019077
  C      -7.030734     -3.403322      2.373508
  O      -5.798081     -3.343955      2.111427
  C      -7.829773     -2.212638      1.906705
  F      -8.594381     -2.542112      0.836446
  S      -7.794514     -0.759201      2.575242
  C      -2.694168     -4.093694      5.729274
  C      -1.427610     -3.861937      6.310169
  C      -1.272960     -3.047848      7.423983
  C      -2.376651     -2.441237      8.040203
  C      -3.637294     -2.689675      7.529584
  C      -3.827638     -3.503208      6.393077
  C      -5.171663     -3.797524      5.969060
  O      -5.485599     -4.283261      4.850344
  C      -6.349465     -3.657456      6.887812
  F      -7.345037     -2.982144      6.272387
  S      -6.543581     -4.344218      8.330204
  H      -0.447287     -3.645882      0.577678
  H       1.281139     -1.960348      0.819227
  H       1.016674     -0.094093      2.478463
  H      -1.039008      0.076114      3.817523
  H      -7.368228     -7.748423      4.048046
  H      -9.708417     -7.426812      4.585431
  H     -10.847559     -5.231217      4.151930
  H      -9.559512     -3.385813      3.166699
  H      -0.536180     -4.272320      5.840211
  H      -0.269769     -2.862349      7.810745
  H      -2.240658     -1.790589      8.902955
  H      -4.512983     -2.232978      7.988824
  N      -4.208610     -4.845152      0.536524
  N      -5.356574     -3.755253     -1.966082
  H      -5.860205     -4.642135     -1.992410
  H      -4.842273     -3.653606     -2.841725
  H      -6.063798     -3.017315     -1.953532
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.376273419038
  N      -2.703340     -3.766186      1.906863
  C      -2.774261     -4.671803      0.756548
  C      -2.208466     -6.001596      1.219356
  N      -3.085211     -6.377062      2.357688
  C      -4.092067     -7.389816      1.907994
  C      -5.277968     -7.339909      2.819389
  N      -5.719291     -5.953816      2.941394
  Mo     -4.186806     -4.452826      3.084720
  N      -2.811580     -4.849289      4.571616
  C      -1.694006     -5.725107      4.238452
  C      -2.282522     -6.900244      3.496292
  H      -1.200130     -6.094791      5.149333
  H      -0.937439     -5.193781      3.635577
  H      -2.952136     -7.460933      4.160456
  H      -1.504218     -7.584369      3.122859
  H      -6.075709     -7.962767      2.387267
  H      -5.039225     -7.774779      3.810096
  H      -4.384764     -7.090234      0.895891
  H      -3.606903     -8.378268      1.884517
  H      -2.251658     -4.277394     -0.133573
  H      -4.562816     -3.941267      0.330845
  H      -1.159850     -5.914217      1.528959
  H      -2.264417     -6.767432      0.434270
  C      -1.777602     -2.783270      2.059478
  C      -0.589942     -2.843349      1.275641
  C       0.404898     -1.897466      1.425527
  C       0.258225     -0.853367      2.354632
  C      -0.891519     -0.751525      3.110319
  C      -1.950697     -1.687135      2.990010
  C      -3.182285     -1.581845      3.718323
  O      -4.051449     -2.556503      3.714997
  C      -3.627513     -0.434258      4.507375
  F      -4.867130     -0.692460      5.039367
  S      -2.965268      1.023448      4.817758
  C      -7.031032     -5.757069      3.230129
  C      -7.833424     -6.811465      3.760700
  C      -9.167427     -6.637161      4.075368
  C      -9.810662     -5.403195      3.869616
  C      -9.078726     -4.360577      3.348463
  C      -7.704949     -4.489200      3.019743
  C      -7.042668     -3.385083      2.413226
  O      -5.808846     -3.315985      2.141524
  C      -7.841167     -2.178218      1.994537
  F      -8.621659     -2.475534      0.925688
  S      -7.791443     -0.743984      2.702800
  C      -2.699602     -4.075944      5.712082
  C      -1.439861     -3.836220      6.298791
  C      -1.293258     -3.021450      7.415282
  C      -2.401729     -2.421097      8.026013
  C      -3.658267     -2.677492      7.504721
  C      -3.838539     -3.491717      6.368432
  C      -5.186861     -3.783214      5.940968
  O      -5.485545     -4.269448      4.817506
  C      -6.362991     -3.638415      6.843905
  F      -7.356114     -2.964816      6.213056
  S      -6.583539     -4.307874      8.290285
  H      -0.424538     -3.660099      0.577393
  H       1.312212     -1.988056      0.826442
  H       1.054025     -0.120107      2.487336
  H      -0.999848      0.066602      3.816604
  H      -7.379783     -7.775797      3.976061
  H      -9.715305     -7.474874      4.510285
  H     -10.860642     -5.264562      4.123143
  H      -9.574722     -3.399844      3.199007
  H      -0.543451     -4.242330      5.834450
  H      -0.293022     -2.832053      7.807404
  H      -2.274600     -1.771039      8.890459
  H      -4.541818     -2.227977      7.955630
  N      -4.198124     -4.849157      0.602663
  N      -5.415175     -3.776282     -1.882998
  H      -5.909879     -4.667942     -1.883727
  H      -4.915023     -3.681770     -2.766709
  H      -6.126623     -3.043824     -1.861151
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.378903994399
  N      -2.681358     -3.766196      1.898599
  C      -2.758207     -4.675376      0.766020
  C      -2.194283     -6.007742      1.220014
  N      -3.070031     -6.378791      2.355111
  C      -4.080795     -7.390435      1.902958
  C      -5.272515     -7.339347      2.804097
  N      -5.726160     -5.957299      2.919846
  Mo     -4.182143     -4.453209      3.063534
  N      -2.804970     -4.844000      4.556425
  C      -1.686337     -5.717133      4.235021
  C      -2.273379     -6.898382      3.498941
  H      -1.195806     -6.081326      5.150230
  H      -0.924805     -5.194118      3.630962
  H      -2.945359     -7.454910      4.163562
  H      -1.492463     -7.583993      3.133440
  H      -6.061510     -7.969553      2.365482
  H      -5.042636     -7.770474      3.798090
  H      -4.361773     -7.093328      0.887334
  H      -3.598529     -8.380770      1.890135
  H      -2.259293     -4.295694     -0.143521
  H      -4.563037     -3.950168      0.406512
  H      -1.140552     -5.931569      1.516045
  H      -2.266493     -6.769443      0.432318
  C      -1.758957     -2.785518      2.059319
  C      -0.567926     -2.847208      1.276552
  C       0.428366     -1.905343      1.431142
  C       0.279792     -0.861926      2.362143
  C      -0.871519     -0.757167      3.113285
  C      -1.934613     -1.689674      2.989658
  C      -3.168972     -1.582910      3.708140
  O      -4.044878     -2.552494      3.698146
  C      -3.616608     -0.432941      4.498169
  F      -4.850264     -0.692641      5.037943
  S      -2.937426      1.011875      4.825113
  C      -7.034749     -5.764022      3.203822
  C      -7.842618     -6.826700      3.719221
  C      -9.174984     -6.660545      4.034857
  C      -9.820154     -5.422225      3.847700
  C      -9.088070     -4.373443      3.345255
  C      -7.712800     -4.491488      3.012482
  C      -7.052723     -3.377311      2.429090
  O      -5.817325     -3.299877      2.151182
  C      -7.844245     -2.160247      2.037136
  F      -8.624250     -2.427539      0.959594
  S      -7.770050     -0.734076      2.761039
  C      -2.704184     -4.064296      5.695711
  C      -1.448583     -3.819644      6.285983
  C      -1.306372     -3.005398      7.405105
  C      -2.417631     -2.409534      8.013212
  C      -3.671433     -2.669857      7.484183
  C      -3.845673     -3.484099      6.346696
  C      -5.196810     -3.771586      5.917071
  O      -5.483413     -4.258615      4.789142
  C      -6.368656     -3.621678      6.807619
  F      -7.356588     -2.936062      6.172637
  S      -6.599989     -4.268776      8.261248
  H      -0.406837     -3.664122      0.577502
  H       1.337646     -1.996938      0.835292
  H       1.076409     -0.130386      2.499026
  H      -0.976834      0.062354      3.817839
  H      -7.388499     -7.793407      3.922493
  H      -9.720195     -7.506580      4.456562
  H     -10.870121     -5.285201      4.101618
  H      -9.584770     -3.410384      3.213444
  H      -0.549122     -4.222994      5.825183
  H      -0.307418     -2.815067      7.799805
  H      -2.297580     -1.761136      8.879964
  H      -4.559733     -2.224972      7.930205
  N      -4.184491     -4.847671      0.678584
  N      -5.475501     -3.790044     -1.795220
  H      -5.962217     -4.685700     -1.777149
  H      -4.993857     -3.699717     -2.689252
  H      -6.189836     -3.061702     -1.761275
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.382224458146
  N      -2.663343     -3.759897      1.891179
  C      -2.753264     -4.673044      0.772935
  C      -2.185775     -6.007148      1.221124
  N      -3.057520     -6.383023      2.357108
  C      -4.069308     -7.395556      1.907487
  C      -5.264369     -7.339682      2.804828
  N      -5.725631     -5.957915      2.908240
  Mo     -4.179538     -4.451061      3.042837
  N      -2.805676     -4.839036      4.545593
  C      -1.684957     -5.712348      4.236911
  C      -2.265540     -6.897906      3.503974
  H      -1.197460     -6.069927      5.156181
  H      -0.919169     -5.196202      3.631467
  H      -2.938706     -7.451621      4.169516
  H      -1.481374     -7.583781      3.145804
  H      -6.048065     -7.976638      2.365615
  H      -5.040295     -7.760229      3.803962
  H      -4.347251     -7.106434      0.889573
  H      -3.592306     -8.388915      1.906652
  H      -2.279577     -4.309251     -0.156434
  H      -4.577359     -3.952302      0.474460
  H      -1.129057     -5.932690      1.508158
  H      -2.268875     -6.765960      0.431765
  C      -1.739540     -2.784674      2.055995
  C      -0.548710     -2.841110      1.269776
  C       0.449659     -1.904505      1.429900
  C       0.302583     -0.867321      2.370750
  C      -0.848536     -0.765186      3.121216
  C      -1.915413     -1.693918      2.991384
  C      -3.152396     -1.585513      3.701028
  O      -4.036081     -2.548219      3.680104
  C      -3.602795     -0.434466      4.494170
  F      -4.838501     -0.688999      5.025520
  S      -2.912189      1.001490      4.832717
  C      -7.034559     -5.766157      3.188467
  C      -7.843739     -6.831585      3.700075
  C      -9.176371     -6.670555      4.013212
  C      -9.825359     -5.432494      3.826710
  C      -9.094260     -4.382433      3.327880
  C      -7.717755     -4.495855      2.996847
  C      -7.059360     -3.379619      2.418830
  O      -5.822849     -3.295356      2.142081
  C      -7.841348     -2.158104      2.030184
  F      -8.641552     -2.415257      0.964653
  S      -7.756244     -0.734575      2.760272
  C      -2.709663     -4.057587      5.685202
  C      -1.454453     -3.813842      6.278388
  C      -1.313324     -3.002963      7.400155
  C      -2.425459     -2.407825      8.007715
  C      -3.678007     -2.664619      7.474416
  C      -3.851007     -3.477814      6.333753
  C      -5.199597     -3.759890      5.897251
  O      -5.478145     -4.245323      4.764852
  C      -6.373392     -3.606792      6.778763
  F      -7.367255     -2.942974      6.126792
  S      -6.615958     -4.267553      8.222794
  H      -0.398500     -3.655284      0.564494
  H       1.359190     -1.991012      0.833735
  H       1.100700     -0.138498      2.513382
  H      -0.951389      0.051130      3.829728
  H      -7.385885     -7.796786      3.903338
  H      -9.719765     -7.519013      4.432384
  H     -10.876209     -5.298028      4.078298
  H      -9.589389     -3.418346      3.196674
  H      -0.554115     -4.216231      5.818762
  H      -0.314046     -2.815996      7.795792
  H      -2.309261     -1.762283      8.877262
  H      -4.565979     -2.218538      7.919574
  N      -4.180874     -4.843103      0.752076
  N      -5.536197     -3.784508     -1.716852
  H      -6.014226     -4.684948     -1.689774
  H      -5.072573     -3.695157     -2.620879
  H      -6.255186     -3.061128     -1.673414
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.386199412839
  N      -2.659325     -3.744030      1.890012
  C      -2.766773     -4.662545      0.776135
  C      -2.188631     -5.998421      1.222022
  N      -3.052903     -6.395893      2.364946
  C      -4.060732     -7.409879      1.922702
  C      -5.256538     -7.345513      2.825498
  N      -5.715808     -5.957649      2.912370
  Mo     -4.186415     -4.450355      3.028775
  N      -2.820357     -4.839947      4.542839
  C      -1.695736     -5.717448      4.244503
  C      -2.262969     -6.905222      3.509470
  H      -1.209262     -6.067269      5.166218
  H      -0.928755     -5.203240      3.636966
  H      -2.935064     -7.459170      4.176538
  H      -1.474848     -7.589163      3.156406
  H      -6.040986     -7.985376      2.391999
  H      -5.034592     -7.747925      3.831475
  H      -4.350655     -7.134925      0.905465
  H      -3.593727     -8.408472      1.932195
  H      -2.311807     -4.309856     -0.167133
  H      -4.612441     -3.943971      0.504765
  H      -1.133034     -5.912144      1.510120
  H      -2.273865     -6.755364      0.431000
  C      -1.731034     -2.774711      2.048809
  C      -0.545349     -2.813371      1.254980
  C       0.452023     -1.879257      1.418795
  C       0.306556     -0.853611      2.377392
  C      -0.842353     -0.765626      3.132524
  C      -1.908348     -1.695098      2.994836
  C      -3.146254     -1.591505      3.702077
  O      -4.032549     -2.551054      3.668344
  C      -3.604728     -0.446776      4.504991
  F      -4.840003     -0.707013      5.027253
  S      -2.916011      0.986708      4.861857
  C      -7.031257     -5.765282      3.190547
  C      -7.833839     -6.824259      3.717077
  C      -9.169396     -6.661593      4.024320
  C      -9.823712     -5.430607      3.812116
  C      -9.095626     -4.386679      3.292008
  C      -7.718807     -4.507477      2.969863
  C      -7.059982     -3.402484      2.366282
  O      -5.822780     -3.315154      2.102148
  C      -7.829707     -2.187175      1.939294
  F      -8.600096     -2.439000      0.850670
  S      -7.698381     -0.736651      2.610260
  C      -2.715272     -4.065487      5.686024
  C      -1.453016     -3.829142      6.278662
  C      -1.308391     -3.026719      7.403115
  C      -2.419413     -2.430781      8.016663
  C      -3.673397     -2.675030      7.488054
  C      -3.852401     -3.482933      6.339698
  C      -5.188692     -3.762302      5.892275
  O      -5.470672     -4.244610      4.757875
  C      -6.372970     -3.611912      6.777534
  F      -7.352452     -2.909901      6.152118
  S      -6.569242     -4.244258      8.239980
  H      -0.412772     -3.623517      0.539722
  H       1.360455     -1.949506      0.818883
  H       1.104002     -0.125035      2.525493
  H      -0.948015      0.041154      3.852051
  H      -7.367983     -7.782202      3.938140
  H      -9.713505     -7.502385      4.458166
  H     -10.876057     -5.300282      4.060393
  H      -9.584123     -3.423362      3.135118
  H      -0.555210     -4.230972      5.814420
  H      -0.306144     -2.847391      7.795511
  H      -2.301928     -1.790744      8.890475
  H      -4.553411     -2.223159      7.943468
  N      -4.196197     -4.836918      0.801893
  N      -5.581628     -3.755604     -1.673176
  H      -6.056272     -4.659499     -1.656361
  H      -5.132666     -3.660497     -2.585837
  H      -6.305467     -3.035439     -1.626713
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.388727268771
  N      -2.649153     -3.730071      1.890950
  C      -2.784745     -4.656939      0.772600
  C      -2.188398     -5.990132      1.222128
  N      -3.048883     -6.398464      2.375956
  C      -4.047812     -7.419922      1.942729
  C      -5.248946     -7.344679      2.843929
  N      -5.707748     -5.952777      2.911585
  Mo     -4.188050     -4.444163      3.009540
  N      -2.833195     -4.825559      4.541131
  C      -1.702024     -5.707388      4.250559
  C      -2.257047     -6.898796      3.519768
  H      -1.217818     -6.047288      5.176105
  H      -0.937399     -5.191008      3.641468
  H      -2.928185     -7.452234      4.189292
  H      -1.467081     -7.581215      3.168447
  H      -6.031610     -7.990511      2.417575
  H      -5.028092     -7.730807      3.856988
  H      -4.345246     -7.162105      0.923077
  H      -3.578732     -8.417068      1.962221
  H      -2.351907     -4.305881     -0.181759
  H      -4.647804     -3.949249      0.523403
  H      -1.136592     -5.891183      1.517664
  H      -2.263906     -6.748250      0.431136
  C      -1.709574     -2.773038      2.039685
  C      -0.536289     -2.805272      1.233361
  C       0.467255     -1.877989      1.400540
  C       0.337244     -0.864947      2.376905
  C      -0.806456     -0.780381      3.141914
  C      -1.877221     -1.701798      2.996933
  C      -3.117775     -1.592920      3.702305
  O      -4.015669     -2.538972      3.656731
  C      -3.562186     -0.448420      4.511841
  F      -4.809612     -0.689622      5.014127
  S      -2.865024      0.982648      4.871808
  C      -7.028509     -5.763355      3.187633
  C      -7.825798     -6.821434      3.713490
  C      -9.165404     -6.656441      4.013260
  C      -9.821016     -5.429734      3.791565
  C      -9.092314     -4.383806      3.271059
  C      -7.714124     -4.510556      2.959992
  C      -7.055659     -3.403665      2.358939
  O      -5.818759     -3.314686      2.102784
  C      -7.829253     -2.186722      1.930981
  F      -8.647856     -2.451519      0.880782
  S      -7.729353     -0.744754      2.625430
  C      -2.722872     -4.057099      5.686031
  C      -1.457026     -3.820958      6.280203
  C      -1.316043     -3.024304      7.405894
  C      -2.429829     -2.431147      8.020603
  C      -3.682949     -2.670455      7.494483
  C      -3.861290     -3.476276      6.343345
  C      -5.183691     -3.761487      5.878261
  O      -5.463253     -4.239963      4.742929
  C      -6.393122     -3.619358      6.759074
  F      -7.387404     -2.990141      6.095304
  S      -6.610374     -4.321953      8.187946
  H      -0.420468     -3.607378      0.504924
  H       1.370427     -1.940890      0.791814
  H       1.141381     -0.144225      2.527557
  H      -0.907617      0.016684      3.874047
  H      -7.358499     -7.776653      3.942188
  H      -9.713634     -7.493988      4.448764
  H     -10.875532     -5.306014      4.034876
  H      -9.576562     -3.419713      3.106970
  H      -0.558621     -4.218336      5.813604
  H      -0.313938     -2.844678      7.799126
  H      -2.312522     -1.793407      8.896208
  H      -4.558446     -2.215146      7.954718
  N      -4.222869     -4.842203      0.832051
  N      -5.618982     -3.747041     -1.651101
  H      -6.087950     -4.654548     -1.633351
  H      -5.173742     -3.653446     -2.566638
  H      -6.350545     -3.032696     -1.613018
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.389947618283
  N      -2.643426     -3.722717      1.888480
  C      -2.795826     -4.654113      0.770065
  C      -2.185514     -5.981590      1.222696
  N      -3.045180     -6.392906      2.378752
  C      -4.039384     -7.420481      1.950103
  C      -5.246793     -7.343172      2.842964
  N      -5.713893     -5.954482      2.902580
  Mo     -4.194104     -4.439043      2.988560
  N      -2.838187     -4.807651      4.531212
  C      -1.698809     -5.681549      4.242889
  C      -2.245922     -6.881578      3.521926
  H      -1.210792     -6.009793      5.170512
  H      -0.941714     -5.160238      3.629392
  H      -2.911998     -7.436740      4.195267
  H      -1.452711     -7.559967      3.170263
  H      -6.022794     -7.996952      2.417406
  H      -5.027053     -7.721802      3.859775
  H      -4.335131     -7.173142      0.926774
  H      -3.564702     -8.414332      1.976982
  H      -2.385175     -4.304216     -0.193343
  H      -4.668099     -3.966749      0.534632
  H      -1.138653     -5.872230      1.529745
  H      -2.244521     -6.740583      0.431221
  C      -1.695208     -2.778770      2.038984
  C      -0.534265     -2.809007      1.217322
  C       0.480284     -1.894947      1.394002
  C       0.372902     -0.901147      2.392443
  C      -0.763162     -0.814349      3.169042
  C      -1.846941     -1.718467      3.013909
  C      -3.091587     -1.598863      3.713689
  O      -4.006390     -2.525922      3.651387
  C      -3.519981     -0.452794      4.528477
  F      -4.792542     -0.658587      4.982980
  S      -2.814666      0.975944      4.884940
  C      -7.034542     -5.772898      3.174349
  C      -7.831263     -6.838349      3.687150
  C      -9.171983     -6.677033      3.982992
  C      -9.829501     -5.450170      3.770979
  C      -9.102202     -4.396257      3.266209
  C      -7.721010     -4.516993      2.959423
  C      -7.066125     -3.397795      2.382277
  O      -5.826917     -3.299710      2.130428
  C      -7.849974     -2.176302      1.981008
  F      -8.668986     -2.431440      0.928568
  S      -7.730589     -0.736288      2.675230
  C      -2.729266     -4.039054      5.675131
  C      -1.464357     -3.789524      6.265757
  C      -1.330496     -2.999658      7.396947
  C      -2.449756     -2.425969      8.019884
  C      -3.701184     -2.674030      7.493883
  C      -3.871624     -3.471442      6.338167
  C      -5.189265     -3.763932      5.865043
  O      -5.462456     -4.238914      4.728730
  C      -6.408127     -3.634827      6.741766
  F      -7.387138     -2.968131      6.097306
  S      -6.609661     -4.294093      8.195665
  H      -0.434822     -3.595652      0.469964
  H       1.376142     -1.954875      0.774255
  H       1.188418     -0.194771      2.549103
  H      -0.849220     -0.029198      3.915670
  H      -7.365710     -7.794838      3.911093
  H      -9.721068     -7.519293      4.408238
  H     -10.885181     -5.333032      4.012422
  H      -9.589444     -3.431992      3.114211
  H      -0.562477     -4.171436      5.792859
  H      -0.330114     -2.809342      7.789342
  H      -2.336419     -1.794478      8.900486
  H      -4.580876     -2.231034      7.958358
  N      -4.239089     -4.849351      0.858757
  N      -5.644714     -3.761398     -1.645007
  H      -6.104689     -4.673007     -1.619219
  H      -5.196956     -3.674426     -2.559539
  H      -6.385114     -3.056017     -1.618544
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.391072541952
  N      -2.658653     -3.714099      1.891729
  C      -2.804420     -4.648288      0.769406
  C      -2.187726     -5.968626      1.230934
  N      -3.050829     -6.392464      2.382791
  C      -4.045480     -7.416461      1.957076
  C      -5.255016     -7.336808      2.849462
  N      -5.722606     -5.948824      2.908958
  Mo     -4.214230     -4.432627      2.982922
  N      -2.849343     -4.789688      4.529389
  C      -1.703699     -5.655865      4.239073
  C      -2.244756     -6.867107      3.524883
  H      -1.208006     -5.971736      5.166737
  H      -0.956118     -5.128436      3.619529
  H      -2.904224     -7.424582      4.202890
  H      -1.447476     -7.541597      3.174752
  H      -6.029832     -7.992279      2.425368
  H      -5.033768     -7.707525      3.868665
  H      -4.345778     -7.177021      0.933060
  H      -3.578993     -8.414110      1.987853
  H      -2.396627     -4.291808     -0.190889
  H      -4.676610     -3.983075      0.458134
  H      -1.152207     -5.844611      1.567875
  H      -2.220786     -6.726779      0.437173
  C      -1.704832     -2.778072      2.040255
  C      -0.554224     -2.800341      1.205339
  C       0.466330     -1.894533      1.386522
  C       0.374604     -0.916089      2.401602
  C      -0.753271     -0.833253      3.190491
  C      -1.844308     -1.728664      3.032251
  C      -3.087529     -1.604664      3.736938
  O      -4.011904     -2.521144      3.661341
  C      -3.502822     -0.465524      4.565689
  F      -4.756588     -0.689589      5.064765
  S      -2.770413      0.934805      4.979900
  C      -7.043997     -5.769960      3.180051
  C      -7.841831     -6.833764      3.693474
  C      -9.180334     -6.663635      3.993678
  C      -9.833200     -5.434340      3.784851
  C      -9.107218     -4.383391      3.272769
  C      -7.726314     -4.511995      2.960907
  C      -7.071493     -3.396768      2.373160
  O      -5.829626     -3.295349      2.129195
  C      -7.859088     -2.182774      1.955553
  F      -8.647631     -2.444373      0.882416
  S      -7.728976     -0.729706      2.620163
  C      -2.729334     -4.022556      5.671200
  C      -1.459206     -3.758707      6.247077
  C      -1.324097     -2.977024      7.383377
  C      -2.444326     -2.427062      8.027522
  C      -3.698454     -2.683647      7.514323
  C      -3.870189     -3.470823      6.352444
  C      -5.182454     -3.777348      5.883088
  O      -5.462933     -4.248596      4.749030
  C      -6.400303     -3.666337      6.771471
  F      -7.386645     -3.008046      6.140865
  S      -6.578636     -4.356839      8.214771
  H      -0.471462     -3.574537      0.443242
  H       1.355971     -1.945969      0.757192
  H       1.196203     -0.217022      2.558815
  H      -0.829627     -0.057959      3.947900
  H      -7.382205     -7.792468      3.917732
  H      -9.734450     -7.502246      4.419615
  H     -10.886698     -5.316200      4.035384
  H      -9.590587     -3.417920      3.120603
  H      -0.558571     -4.123168      5.758365
  H      -0.322006     -2.773942      7.764775
  H      -2.328192     -1.803960      8.914256
  H      -4.576916     -2.255054      7.994964
  N      -4.248805     -4.852008      0.837936
  N      -5.623083     -3.800220     -1.729618
  H      -6.086681     -4.710915     -1.712285
  H      -5.167338     -3.724122     -2.641817
  H      -6.366821     -3.097649     -1.725940
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.392085109069
  N      -2.667525     -3.709205      1.882528
  C      -2.813451     -4.643374      0.764973
  C      -2.191476     -5.958505      1.227233
  N      -3.049241     -6.382129      2.379922
  C      -4.042091     -7.410120      1.962229
  C      -5.252593     -7.330967      2.852257
  N      -5.731700     -5.947342      2.906178
  Mo     -4.226901     -4.423458      2.968458
  N      -2.848450     -4.767454      4.517853
  C      -1.697847     -5.623580      4.225494
  C      -2.236240     -6.844234      3.522606
  H      -1.194623     -5.930209      5.152344
  H      -0.957080     -5.095343      3.598880
  H      -2.889355     -7.401426      4.206708
  H      -1.435976     -7.516240      3.174108
  H      -6.020775     -7.995515      2.429684
  H      -5.030485     -7.694163      3.873813
  H      -4.338623     -7.180189      0.935367
  H      -3.575000     -8.407637      2.002368
  H      -2.422638     -4.284166     -0.200775
  H      -4.685383     -4.000181      0.429902
  H      -1.158514     -5.826973      1.569942
  H      -2.215924     -6.718492      0.434833
  C      -1.705664     -2.784310      2.040720
  C      -0.555196     -2.806702      1.202066
  C       0.478924     -1.921045      1.402463
  C       0.404509     -0.965072      2.439733
  C      -0.721191     -0.878597      3.230325
  C      -1.829000     -1.750027      3.052684
  C      -3.073836     -1.611306      3.749555
  O      -4.015281     -2.507152      3.656274
  C      -3.469437     -0.472676      4.590409
  F      -4.739877     -0.662632      5.061234
  S      -2.705607      0.900682      5.032432
  C      -7.052238     -5.773633      3.168849
  C      -7.854871     -6.843194      3.669000
  C      -9.193172     -6.676211      3.964731
  C      -9.845756     -5.443967      3.764935
  C      -9.119356     -4.389756      3.264164
  C      -7.735812     -4.512378      2.954078
  C      -7.080637     -3.391418      2.379790
  O      -5.835880     -3.279149      2.143888
  C      -7.867489     -2.175995      1.971324
  F      -8.699100     -2.448093      0.934167
  S      -7.766187     -0.735890      2.668164
  C      -2.729882     -3.997866      5.657797
  C      -1.459531     -3.713627      6.221283
  C      -1.325526     -2.933155      7.359642
  C      -2.447163     -2.405417      8.019121
  C      -3.702374     -2.680196      7.515654
  C      -3.871715     -3.463156      6.351008
  C      -5.185318     -3.777015      5.887945
  O      -5.465106     -4.243346      4.752187
  C      -6.394890     -3.677522      6.781648
  F      -7.386995     -3.015733      6.162577
  S      -6.566066     -4.382780      8.218071
  H      -0.484098     -3.564560      0.423215
  H       1.366887     -1.972236      0.770637
  H       1.238814     -0.284761      2.612123
  H      -0.781850     -0.118519      4.004322
  H      -7.398332     -7.804770      3.888172
  H      -9.748639     -7.519190      4.380189
  H     -10.899782     -5.327577      4.014171
  H      -9.604984     -3.424020      3.121105
  H      -0.557992     -4.058760      5.720200
  H      -0.323163     -2.711861      7.730057
  H      -2.331334     -1.783945      8.906914
  H      -4.584094     -2.267409      8.004224
  N      -4.252775     -4.849920      0.842796
  N      -5.636091     -3.833074     -1.740138
  H      -6.094771     -4.746880     -1.718533
  H      -5.182253     -3.765501     -2.654362
  H      -6.386624     -3.137666     -1.744546
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.392338364945
  N      -2.677676     -3.702636      1.866751
  C      -2.830902     -4.636512      0.755475
  C      -2.200441     -5.946220      1.218349
  N      -3.047376     -6.362434      2.376724
  C      -4.034911     -7.400212      1.969801
  C      -5.244291     -7.326013      2.859097
  N      -5.738372     -5.948209      2.908435
  Mo     -4.235830     -4.411912      2.953688
  N      -2.843730     -4.743105      4.509977
  C      -1.689660     -5.590755      4.213249
  C      -2.226821     -6.815481      3.520032
  H      -1.180132     -5.893677      5.138167
  H      -0.953834     -5.062924      3.581256
  H      -2.874775     -7.372341      4.209138
  H      -1.425248     -7.485876      3.171009
  H      -6.004856     -8.001636      2.439541
  H      -5.017469     -7.684793      3.881390
  H      -4.326231     -7.178405      0.939790
  H      -3.558546     -8.393486      2.017172
  H      -2.461680     -4.275434     -0.218786
  H      -4.705824     -4.017137      0.420898
  H      -1.165519     -5.805473      1.552587
  H      -2.221734     -6.713462      0.432924
  C      -1.707728     -2.788686      2.032779
  C      -0.558190     -2.815498      1.188365
  C       0.490324     -1.950652      1.404260
  C       0.436805     -1.016167      2.461465
  C      -0.685572     -0.922210      3.254546
  C      -1.811642     -1.766492      3.059751
  C      -3.055926     -1.611857      3.750292
  O      -4.016264     -2.482323      3.645861
  C      -3.427545     -0.469973      4.601606
  F      -4.722157     -0.607229      5.021566
  S      -2.632901      0.877902      5.058909
  C      -7.056171     -5.779846      3.165107
  C      -7.860652     -6.856648      3.654448
  C      -9.199222     -6.698364      3.945554
  C      -9.855687     -5.465176      3.753377
  C      -9.130774     -4.405436      3.266774
  C      -7.744243     -4.515719      2.959094
  C      -7.089550     -3.386722      2.406991
  O      -5.841955     -3.264609      2.176853
  C      -7.875973     -2.166993      2.018259
  F      -8.682899     -2.421791      0.957314
  S      -7.719809     -0.717106      2.682771
  C      -2.734791     -3.974390      5.651286
  C      -1.468523     -3.677125      6.213071
  C      -1.339178     -2.901049      7.356091
  C      -2.463073     -2.389945      8.022956
  C      -3.716975     -2.677237      7.519012
  C      -3.880566     -3.454841      6.350501
  C      -5.198379     -3.770249      5.890041
  O      -5.472064     -4.227746      4.749548
  C      -6.402039     -3.682233      6.783014
  F      -7.411234     -3.057415      6.146212
  S      -6.602981     -4.455351      8.179246
  H      -0.495194     -3.557565      0.394485
  H       1.374547     -2.005909      0.767363
  H       1.285366     -0.357280      2.647615
  H      -0.726994     -0.176735      4.043927
  H      -7.403700     -7.819757      3.868118
  H      -9.751796     -7.547698      4.351852
  H     -10.910958     -5.352347      3.998827
  H      -9.624363     -3.441971      3.134495
  H      -0.564213     -4.006024      5.705633
  H      -0.338629     -2.667559      7.723963
  H      -2.349795     -1.772591      8.913388
  H      -4.604089     -2.277684      8.008222
  N      -4.262707     -4.848378      0.845399
  N      -5.657718     -3.852843     -1.726619
  H      -6.105973     -4.771938     -1.696364
  H      -5.202563     -3.788801     -2.640433
  H      -6.417524     -3.167495     -1.738087
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.393114657990
  N      -2.688073     -3.693637      1.852846
  C      -2.849959     -4.628575      0.742881
  C      -2.208324     -5.934785      1.207642
  N      -3.045829     -6.350288      2.374569
  C      -4.027185     -7.397877      1.978375
  C      -5.234335     -7.326831      2.871429
  N      -5.736369     -5.951078      2.914533
  Mo     -4.244052     -4.405073      2.941130
  N      -2.844875     -4.726103      4.503978
  C      -1.687050     -5.568888      4.204763
  C      -2.219183     -6.795749      3.516704
  H      -1.172152     -5.867913      5.127948
  H      -0.956106     -5.039568      3.568517
  H      -2.863176     -7.353204      4.209221
  H      -1.416153     -7.464117      3.167103
  H      -5.991807     -8.009438      2.457821
  H      -5.001705     -7.678993      3.894764
  H      -4.322573     -7.185010      0.947451
  H      -3.543296     -8.387355      2.029817
  H      -2.493617     -4.265630     -0.236444
  H      -4.733824     -4.026928      0.408580
  H      -1.172197     -5.783087      1.533611
  H      -2.228208     -6.708435      0.428686
  C      -1.708972     -2.791436      2.024518
  C      -0.562632     -2.817444      1.175612
  C       0.498566     -1.972105      1.406163
  C       0.463327     -1.060121      2.484321
  C      -0.657030     -0.963453      3.279641
  C      -1.797783     -1.782966      3.066088
  C      -3.042845     -1.616756      3.751917
  O      -4.017554     -2.465611      3.633406
  C      -3.400626     -0.475467      4.613491
  F      -4.690848     -0.611541      5.045023
  S      -2.572345      0.827471      5.134176
  C      -7.055831     -5.786654      3.162763
  C      -7.858041     -6.865012      3.651628
  C      -9.199699     -6.712425      3.931852
  C      -9.861281     -5.483383      3.727698
  C      -9.137673     -4.422241      3.242265
  C      -7.748206     -4.526743      2.947042
  C      -7.094198     -3.396340      2.401714
  O      -5.844474     -3.267657      2.183491
  C      -7.881577     -2.178959      2.006545
  F      -8.725532     -2.452548      0.979029
  S      -7.754826     -0.733046      2.685580
  C      -2.739625     -3.959221      5.645662
  C      -1.473919     -3.657256      6.207568
  C      -1.346601     -2.879795      7.348965
  C      -2.471611     -2.371121      8.016131
  C      -3.724887     -2.663932      7.514467
  C      -3.887014     -3.443395      6.346391
  C      -5.203741     -3.761719      5.886339
  O      -5.476959     -4.215270      4.744821
  C      -6.408821     -3.680981      6.781340
  F      -7.403526     -3.002872      6.175640
  S      -6.600336     -4.439348      8.186700
  H      -0.510505     -3.543959      0.366398
  H       1.379685     -2.027213      0.764891
  H       1.324014     -0.421294      2.684281
  H      -0.684589     -0.235949      4.086407
  H      -7.397579     -7.824970      3.872356
  H      -9.751117     -7.562479      4.338259
  H     -10.919054     -5.374978      3.964155
  H      -9.635855     -3.462077      3.101566
  H      -0.568735     -3.981268      5.698293
  H      -0.346628     -2.641007      7.715205
  H      -2.358580     -1.751384      8.904573
  H      -4.612872     -2.266732      8.003963
  N      -4.278645     -4.850648      0.837651
  N      -5.670747     -3.845606     -1.706569
  H      -6.107797     -4.770292     -1.680362
  H      -5.213830     -3.772046     -2.618901
  H      -6.439695     -3.170071     -1.720705
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.393237838335
  N      -2.694356     -3.687366      1.860283
  C      -2.848817     -4.623849      0.746608
  C      -2.205125     -5.933087      1.201329
  N      -3.043715     -6.353102      2.370433
  C      -4.028959     -7.395724      1.973878
  C      -5.232287     -7.323910      2.877051
  N      -5.729245     -5.944409      2.921521
  Mo     -4.250831     -4.402085      2.950849
  N      -2.846383     -4.728012      4.511710
  C      -1.690368     -5.575056      4.208494
  C      -2.222971     -6.800697      3.513611
  H      -1.174162     -5.878213      5.129446
  H      -0.956315     -5.048846      3.572133
  H      -2.870016     -7.356197      4.204897
  H      -1.420607     -7.471142      3.166461
  H      -5.993878     -8.002469      2.464688
  H      -5.000005     -7.674901      3.899857
  H      -4.332002     -7.181889      0.945402
  H      -3.555147     -8.390209      2.023447
  H      -2.489960     -4.255772     -0.230502
  H      -4.737214     -4.034386      0.367770
  H      -1.166214     -5.783689      1.520427
  H      -2.235623     -6.703261      0.419449
  C      -1.714089     -2.787633      2.036934
  C      -0.566999     -2.805806      1.190225
  C       0.493695     -1.962055      1.421222
  C       0.455052     -1.049482      2.501587
  C      -0.667796     -0.958270      3.293629
  C      -1.805912     -1.781979      3.078578
  C      -3.050767     -1.618863      3.764710
  O      -4.026303     -2.466407      3.637761
  C      -3.419009     -0.478122      4.627715
  F      -4.729798     -0.584440      4.993379
  S      -2.601112      0.834768      5.139079
  C      -7.053685     -5.777253      3.161727
  C      -7.854768     -6.851643      3.654301
  C      -9.197367     -6.697155      3.934113
  C      -9.858048     -5.468597      3.722585
  C      -9.133593     -4.412197      3.225526
  C      -7.746042     -4.523411      2.931928
  C      -7.091023     -3.402203      2.368324
  O      -5.840552     -3.273361      2.162330
  C      -7.869036     -2.190536      1.937196
  F      -8.706794     -2.470263      0.905725
  S      -7.762837     -0.738538      2.610475
  C      -2.734294     -3.966081      5.654753
  C      -1.462212     -3.667974      6.211725
  C      -1.327785     -2.890661      7.350072
  C      -2.450119     -2.380683      8.023944
  C      -3.705661     -2.673282      7.533719
  C      -3.877043     -3.452152      6.363176
  C      -5.191547     -3.772867      5.909749
  O      -5.474115     -4.221864      4.768079
  C      -6.393968     -3.698016      6.815305
  F      -7.376520     -2.972431      6.246877
  S      -6.557330     -4.455594      8.222716
  H      -0.522221     -3.531567      0.378536
  H       1.376133     -2.012437      0.781476
  H       1.313272     -0.407922      2.703053
  H      -0.700075     -0.232356      4.101786
  H      -7.390067     -7.808412      3.879989
  H      -9.750515     -7.544035      4.344682
  H     -10.915281     -5.358058      3.960475
  H      -9.624886     -3.450179      3.073234
  H      -0.560780     -3.994644      5.697716
  H      -0.324431     -2.654015      7.708801
  H      -2.333389     -1.758995      8.910959
  H      -4.588097     -2.276450      8.033822
  N      -4.276968     -4.838462      0.838690
  N      -5.693286     -3.869717     -1.719955
  H      -6.138827     -4.790879     -1.698005
  H      -5.249889     -3.799229     -2.640039
  H      -6.458811     -3.189208     -1.728256
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.393819781686
  N      -2.698923     -3.680004      1.846668
  C      -2.862992     -4.618423      0.735532
  C      -2.211517     -5.924600      1.195137
  N      -3.043508     -6.340808      2.370065
  C      -4.023584     -7.394209      1.981468
  C      -5.224112     -7.326280      2.887200
  N      -5.726882     -5.949612      2.927822
  Mo     -4.253882     -4.398180      2.941116
  N      -2.846032     -4.714626      4.506850
  C      -1.685938     -5.553504      4.200963
  C      -2.214266     -6.782108      3.510127
  H      -1.164212     -5.852675      5.120261
  H      -0.958046     -5.023042      3.561116
  H      -2.856059     -7.340455      4.203920
  H      -1.410319     -7.448560      3.159313
  H      -5.983606     -8.009712      2.479449
  H      -4.987097     -7.674182      3.909924
  H      -4.332625     -7.186375      0.953501
  H      -3.539103     -8.383156      2.032012
  H      -2.511945     -4.255362     -0.245757
  H      -4.765748     -4.037941      0.387451
  H      -1.170757     -5.769566      1.505139
  H      -2.243412     -6.700514      0.419245
  C      -1.711004     -2.791501      2.028160
  C      -0.568193     -2.811175      1.176677
  C       0.503515     -1.983942      1.417534
  C       0.480927     -1.088170      2.512767
  C      -0.638918     -0.993455      3.308768
  C      -1.788800     -1.797463      3.082060
  C      -3.034784     -1.622591      3.763557
  O      -4.022917     -2.451438      3.625586
  C      -3.386680     -0.481265      4.636984
  F      -4.697012     -0.574236      5.004986
  S      -2.535912      0.789564      5.197591
  C      -7.052907     -5.788244      3.161037
  C      -7.849405     -6.865297      3.656264
  C      -9.195346     -6.720388      3.924149
  C      -9.864632     -5.499181      3.697973
  C      -9.144349     -4.439225      3.202764
  C      -7.752937     -4.539826      2.921804
  C      -7.101036     -3.411960      2.369304
  O      -5.848355     -3.276044      2.173336
  C      -7.882370     -2.200118      1.943850
  F      -8.721155     -2.479312      0.912365
  S      -7.755934     -0.741388      2.598499
  C      -2.739197     -3.952002      5.648676
  C      -1.469053     -3.654473      6.211515
  C      -1.338277     -2.876185      7.349323
  C      -2.463062     -2.364303      8.018180
  C      -3.716359     -2.656389      7.522692
  C      -3.883685     -3.433901      6.351245
  C      -5.197509     -3.752013      5.895861
  O      -5.479813     -4.201047      4.754694
  C      -6.400863     -3.671567      6.799830
  F      -7.387422     -2.961634      6.217192
  S      -6.576728     -4.439748      8.199807
  H      -0.533595     -3.523906      0.353115
  H       1.382346     -2.035831      0.772988
  H       1.348554     -0.462279      2.722300
  H      -0.660049     -0.279800      4.127981
  H      -7.378057     -7.815583      3.893647
  H      -9.743932     -7.568553      4.337998
  H     -10.924885     -5.395662      3.925038
  H      -9.642753     -3.482500      3.042784
  H      -0.565891     -3.983595      5.702292
  H      -0.336345     -2.641924      7.713339
  H      -2.348955     -1.742194      8.905314
  H      -4.601723     -2.260683      8.019632
  N      -4.291046     -4.841963      0.842731
  N      -5.717186     -3.844118     -1.671323
  H      -6.146572     -4.772417     -1.650822
  H      -5.272466     -3.759812     -2.589082
  H      -6.492401     -3.175251     -1.676115
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.394194991106
  N      -2.705310     -3.675003      1.836332
  C      -2.872318     -4.613296      0.725931
  C      -2.216092     -5.916517      1.185450
  N      -3.041680     -6.327708      2.364703
  C      -4.018174     -7.387505      1.982894
  C      -5.215532     -7.324281      2.891638
  N      -5.726010     -5.951242      2.931640
  Mo     -4.259525     -4.392542      2.934263
  N      -2.842796     -4.699551      4.501596
  C      -1.680304     -5.531473      4.190612
  C      -2.206414     -6.763320      3.504012
  H      -1.153098     -5.828931      5.107424
  H      -0.957419     -4.998748      3.547729
  H      -2.844103     -7.322975      4.200510
  H      -1.400841     -7.427055      3.151843
  H      -5.971862     -8.013106      2.487050
  H      -4.973278     -7.670582      3.913929
  H      -4.330354     -7.182168      0.955410
  H      -3.525581     -8.372507      2.033409
  H      -2.527027     -4.248859     -0.256535
  H      -4.783454     -4.052304      0.375528
  H      -1.173590     -5.760425      1.488273
  H      -2.251171     -6.694828      0.412045
  C      -1.709912     -2.798004      2.027858
  C      -0.567044     -2.819993      1.174897
  C       0.514651     -2.009793      1.428421
  C       0.503927     -1.129691      2.536346
  C      -0.614890     -1.029752      3.332526
  C      -1.776073     -1.814151      3.093397
  C      -3.022966     -1.627790      3.769146
  O      -4.024353     -2.435605      3.615395
  C      -3.359605     -0.490579      4.656705
  F      -4.676805     -0.557518      5.002074
  S      -2.476785      0.727000      5.279768
  C      -7.052272     -5.795043      3.157907
  C      -7.847193     -6.874810      3.653557
  C      -9.194363     -6.736554      3.914644
  C      -9.868929     -5.519290      3.681652
  C      -9.151836     -4.456637      3.189603
  C      -7.757365     -4.548254      2.915756
  C      -7.109141     -3.415018      2.371814
  O      -5.854479     -3.271910      2.184058
  C      -7.894996     -2.207174      1.946759
  F      -8.735055     -2.494324      0.918331
  S      -7.761872     -0.742125      2.585550
  C      -2.740533     -3.935597      5.642272
  C      -1.472413     -3.632335      6.206430
  C      -1.344407     -2.850821      7.342621
  C      -2.470830     -2.340241      8.009454
  C      -3.722609     -2.638269      7.512776
  C      -3.887146     -3.419066      6.343592
  C      -5.203727     -3.737579      5.890490
  O      -5.486954     -4.185371      4.749429
  C      -6.404285     -3.657985      6.795349
  F      -7.390442     -2.945722      6.212411
  S      -6.595247     -4.450903      8.179438
  H      -0.539213     -3.519925      0.340755
  H       1.392503     -2.064675      0.782727
  H       1.379942     -0.518828      2.755060
  H      -0.626327     -0.327132      4.161300
  H      -7.372250     -7.821804      3.897188
  H      -9.739777     -7.586726      4.328541
  H     -10.930873     -5.419769      3.902541
  H      -9.655968     -3.503358      3.027089
  H      -0.567849     -3.958898      5.698109
  H      -0.343644     -2.611738      7.706513
  H      -2.358718     -1.714364      8.893940
  H      -4.610585     -2.244967      8.006480
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  N      -5.749104     -3.843414     -1.646409
  H      -6.170734     -4.775334     -1.625690
  H      -5.308029     -3.751432     -2.564993
  H      -6.529556     -3.180778     -1.643988
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.394546127586
  N      -2.709478     -3.668402      1.827207
  C      -2.878974     -4.607910      0.716673
  C      -2.218428     -5.908857      1.178557
  N      -3.040314     -6.318440      2.361474
  C      -4.013140     -7.384018      1.984835
  C      -5.206657     -7.323838      2.898944
  N      -5.720000     -5.951979      2.938145
  Mo     -4.262447     -4.388680      2.930270
  N      -2.842821     -4.689917      4.499884
  C      -1.678298     -5.517852      4.185807
  C      -2.200919     -6.750787      3.499518
  H      -1.148183     -5.814962      5.101080
  H      -0.958635     -4.982196      3.542053
  H      -2.835822     -7.312561      4.196845
  H      -1.393821     -7.411630      3.145737
  H      -5.962953     -8.015036      2.498588
  H      -4.959421     -7.668408      3.920594
  H      -4.332360     -7.180391      0.959128
  H      -3.513952     -8.365633      2.033321
  H      -2.533028     -4.244263     -0.265613
  H      -4.801424     -4.061603      0.368185
  H      -1.174798     -5.751624      1.476661
  H      -2.256465     -6.688926      0.407088
  C      -1.707320     -2.801352      2.024953
  C      -0.565562     -2.824264      1.170736
  C       0.523478     -2.026440      1.431789
  C       0.521280     -1.156568      2.547985
  C      -0.596523     -1.053944      3.345230
  C      -1.764608     -1.825992      3.099185
  C      -3.012470     -1.631237      3.771176
  O      -4.023821     -2.422611      3.602952
  C      -3.338332     -0.498990      4.671587
  F      -4.666735     -0.526983      4.973566
  S      -2.432530      0.671605      5.348941
  C      -7.048432     -5.800665      3.159128
  C      -7.838244     -6.881365      3.660504
  C      -9.187556     -6.750078      3.914311
  C      -9.868927     -5.539642      3.668088
  C      -9.156536     -4.475513      3.172135
  C      -7.759836     -4.560065      2.905719
  C      -7.115979     -3.423738      2.361834
  O      -5.860541     -3.274427      2.183659
  C      -7.905764     -2.221460      1.929301
  F      -8.748626     -2.519308      0.905786
  S      -7.771520     -0.749098      2.551105
  C      -2.742690     -3.927837      5.640862
  C      -1.475538     -3.629235      6.211667
  C      -1.349492     -2.847830      7.347651
  C      -2.477210     -2.332939      8.009853
  C      -3.727467     -2.627790      7.508816
  C      -3.890208     -3.407111      6.338283
  C      -5.206488     -3.719909      5.882223
  O      -5.492947     -4.166927      4.741945
  C      -6.408563     -3.633926      6.786144
  F      -7.387620     -2.912733      6.203094
  S      -6.608103     -4.433982      8.164741
  H      -0.545019     -3.515310      0.329002
  H       1.400293     -2.082747      0.784786
  H       1.402534     -0.555082      2.771428
  H      -0.602790     -0.358665      4.180258
  H      -7.356913     -7.822193      3.915163
  H      -9.729011     -7.600108      4.333652
  H     -10.932684     -5.445462      3.882619
  H      -9.665368     -3.526524      3.000722
  H      -0.570057     -3.959774      5.707707
  H      -0.349390     -2.612591      7.715734
  H      -2.366553     -1.706180      8.893906
  H      -4.616398     -2.232663      7.999644
  N      -4.302364     -4.840435      0.835473
  N      -5.782429     -3.826736     -1.613745
  H      -6.194466     -4.762872     -1.597892
  H      -5.346897     -3.721289     -2.533332
  H      -6.568417     -3.170987     -1.599685
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.394957514167
  N      -2.706413     -3.666193      1.827486
  C      -2.876154     -4.607081      0.715999
  C      -2.214807     -5.907748      1.174568
  N      -3.036556     -6.317624      2.357573
  C      -4.009232     -7.382374      1.980896
  C      -5.201111     -7.322456      2.897689
  N      -5.713522     -5.949966      2.938091
  Mo     -4.262227     -4.388302      2.930183
  N      -2.843089     -4.688417      4.499304
  C      -1.677930     -5.516308      4.184765
  C      -2.198032     -6.749720      3.496385
  H      -1.149039     -5.815256      5.100066
  H      -0.957805     -4.979260      3.543085
  H      -2.832968     -7.312584      4.192769
  H      -1.389222     -7.408919      3.143704
  H      -5.958669     -8.012962      2.498586
  H      -4.952427     -7.667067      3.919000
  H      -4.332771     -7.175490      0.957134
  H      -3.508992     -8.363525      2.026049
  H      -2.524369     -4.242961     -0.263777
  H      -4.808610     -4.077890      0.358384
  H      -1.170566     -5.756388      1.473086
  H      -2.257909     -6.683544      0.398854
  C      -1.701984     -2.803535      2.028797
  C      -0.560170     -2.826139      1.174090
  C       0.530092     -2.030758      1.436216
  C       0.527818     -1.160148      2.551684
  C      -0.589128     -1.057499      3.349818
  C      -1.757203     -1.830631      3.106225
  C      -3.005040     -1.636107      3.778059
  O      -4.022492     -2.417477      3.595007
  C      -3.325373     -0.518553      4.698338
  F      -4.664214     -0.505168      4.948084
  S      -2.401150      0.590170      5.451080
  C      -7.043824     -5.801677      3.156324
  C      -7.829701     -6.882460      3.663195
  C      -9.179676     -6.754445      3.915342
  C      -9.864913     -5.548373      3.662101
  C      -9.156509     -4.484005      3.160709
  C      -7.758863     -4.565288      2.895583
  C      -7.119591     -3.427170      2.346517
  O      -5.864621     -3.273052      2.174478
  C      -7.914347     -2.233711      1.901158
  F      -8.749091     -2.544379      0.874643
  S      -7.791613     -0.755105      2.510991
  C      -2.742150     -3.926373      5.639735
  C      -1.475810     -3.631041      6.215099
  C      -1.350931     -2.845704      7.348271
  C      -2.479107     -2.323733      8.004471
  C      -3.728430     -2.616478      7.500630
  C      -3.890094     -3.398984      6.332109
  C      -5.206432     -3.706181      5.872821
  O      -5.496887     -4.155261      4.734113
  C      -6.411097     -3.610309      6.773937
  F      -7.377440     -2.872364      6.193347
  S      -6.622493     -4.417109      8.147252
  H      -0.543514     -3.515904      0.331211
  H       1.407502     -2.087409      0.790019
  H       1.408403     -0.556760      2.772812
  H      -0.596492     -0.361521      4.184438
  H      -7.344123     -7.819464      3.924226
  H      -9.718500     -7.603942      4.339204
  H     -10.929215     -5.457042      3.875496
  H      -9.667078     -3.537119      2.983732
  H      -0.569659     -3.966976      5.716141
  H      -0.351086     -2.612767      7.718393
  H      -2.369667     -1.692606      8.885457
  H      -4.617332     -2.215685      7.986690
  N      -4.298367     -4.838444      0.840825
  N      -5.823644     -3.821540     -1.578524
  H      -6.235491     -4.757775     -1.566579
  H      -5.397879     -3.708354     -2.501620
  H      -6.608672     -3.165494     -1.546651
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.395327248125
  N      -2.703972     -3.664707      1.824890
  C      -2.875423     -4.606297      0.713255
  C      -2.211751     -5.905766      1.172259
  N      -3.032086     -6.316917      2.355968
  C      -4.003231     -7.382841      1.981452
  C      -5.194288     -7.322436      2.899590
  N      -5.707026     -5.949297      2.938963
  Mo     -4.261545     -4.388040      2.926892
  N      -2.844791     -4.685389      4.497864
  C      -1.677440     -5.512041      4.184802
  C      -2.193310     -6.746235      3.495750
  H      -1.150531     -5.811025      5.101193
  H      -0.957264     -4.972570      3.545433
  H      -2.827276     -7.310846      4.191559
  H      -1.382041     -7.403127      3.144470
  H      -5.952344     -8.013494      2.502641
  H      -4.943948     -7.665275      3.921089
  H      -4.328891     -7.175784      0.958316
  H      -3.501579     -8.363274      2.025807
  H      -2.520172     -4.241204     -0.265223
  H      -4.816966     -4.095465      0.344869
  H      -1.168073     -5.755002      1.473340
  H      -2.254414     -6.680019      0.394914
  C      -1.697016     -2.805495      2.026597
  C      -0.556339     -2.827576      1.169554
  C       0.534757     -2.033177      1.431247
  C       0.533898     -1.162335      2.546123
  C      -0.580584     -1.061109      3.347594
  C      -1.748113     -1.836351      3.108226
  C      -2.994614     -1.642323      3.782147
  O      -4.019264     -2.411141      3.583729
  C      -3.306533     -0.538131      4.719733
  F      -4.653147     -0.472109      4.914797
  S      -2.366360      0.501215      5.547749
  C      -7.038720     -5.803369      3.156121
  C      -7.821386     -6.883376      3.668993
  C      -9.172003     -6.757261      3.919488
  C      -9.860038     -5.554840      3.658618
  C      -9.154387     -4.491392      3.151117
  C      -7.756208     -4.570686      2.887391
  C      -7.119545     -3.432056      2.333769
  O      -5.865643     -3.272843      2.166910
  C      -7.919115     -2.246344      1.877524
  F      -8.749119     -2.570902      0.851164
  S      -7.812574     -0.764269      2.481469
  C      -2.745027     -3.924828      5.639045
  C      -1.480804     -3.633388      6.220431
  C      -1.358883     -2.848253      7.354077
  C      -2.487914     -2.323667      8.006575
  C      -3.736090     -2.613239      7.497862
  C      -3.894448     -3.393465      6.327505
  C      -5.209660     -3.692929      5.861919
  O      -5.500902     -4.141990      4.723348
  C      -6.418510     -3.587281      6.757304
  F      -7.369418     -2.828200      6.180991
  S      -6.644178     -4.399802      8.125278
  H      -0.542411     -3.515582      0.325202
  H       1.411216     -2.088880      0.783626
  H       1.413780     -0.556426      2.763438
  H      -0.587167     -0.366309      4.183561
  H      -7.333644     -7.817546      3.936139
  H      -9.709026     -7.605492      4.348218
  H     -10.924738     -5.465428      3.871060
  H      -9.667118     -3.546675      2.968670
  H      -0.573087     -3.970873      5.725375
  H      -0.359915     -2.617059      7.727644
  H      -2.379852     -1.692150      8.887305
  H      -4.625816     -2.209605      7.980041
  N      -4.293910     -4.840663      0.838033
  N      -5.858713     -3.809726     -1.543790
  H      -6.268302     -4.747073     -1.540003
  H      -5.440250     -3.684657     -2.468584
  H      -6.644494     -3.155780     -1.495060
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.395674165907
  N      -2.698124     -3.666526      1.824032
  C      -2.872949     -4.608978      0.713653
  C      -2.206650     -5.908054      1.172575
  N      -3.025567     -6.319274      2.357037
  C      -3.996486     -7.386011      1.985500
  C      -5.187554     -7.323434      2.903713
  N      -5.700857     -5.949625      2.939749
  Mo     -4.258782     -4.388509      2.923569
  N      -2.845990     -4.684493      4.497198
  C      -1.676093     -5.509976      4.187531
  C      -2.187542     -6.745107      3.498171
  H      -1.152196     -5.808251      5.105818
  H      -0.954754     -4.968904      3.550799
  H      -2.821009     -7.311118      4.193262
  H      -1.373774     -7.400171      3.149111
  H      -5.945824     -8.015387      2.508841
  H      -4.937039     -7.663198      3.926092
  H      -4.321742     -7.180870      0.961811
  H      -3.495593     -8.366756      2.031839
  H      -2.518403     -4.243976     -0.265621
  H      -4.823321     -4.114295      0.339599
  H      -1.163151     -5.756529      1.474495
  H      -2.248802     -6.682063      0.394984
  C      -1.690389     -2.807994      2.022697
  C      -0.551302     -2.829309      1.162907
  C       0.537881     -2.030810      1.420112
  C       0.536084     -1.154740      2.530948
  C      -0.575784     -1.056069      3.335893
  C      -1.739938     -1.838737      3.103966
  C      -2.984796     -1.645971      3.779766
  O      -4.015017     -2.405358      3.570750
  C      -3.292071     -0.545261      4.721257
  F      -4.641663     -0.437135      4.874975
  S      -2.343109      0.439380      5.603385
  C      -7.033446     -5.804526      3.155029
  C      -7.814850     -6.883301      3.671705
  C      -9.166203     -6.758090      3.919569
  C      -9.855559     -5.557896      3.651594
  C      -9.150464     -4.496169      3.139479
  C      -7.752019     -4.574612      2.878661
  C      -7.115730     -3.436744      2.322057
  O      -5.862803     -3.272362      2.159687
  C      -7.918285     -2.256832      1.855511
  F      -8.737139     -2.590456      0.822624
  S      -7.829760     -0.773579      2.458792
  C      -2.748792     -3.926304      5.640337
  C      -1.486797     -3.640214      6.228060
  C      -1.367726     -2.859246      7.364957
  C      -2.497361     -2.334615      8.015922
  C      -3.744564     -2.618976      7.501249
  C      -3.899712     -3.392977      6.326268
  C      -5.213792     -3.683026      5.853355
  O      -5.502299     -4.129983      4.713005
  C      -6.427278     -3.568584      6.740910
  F      -7.360742     -2.783508      6.171395
  S      -6.672775     -4.393484      8.098036
  H      -0.537754     -3.518972      0.319840
  H       1.413056     -2.085235      0.770627
  H       1.412924     -0.541976      2.741374
  H      -0.582705     -0.360498      4.171568
  H      -7.326655     -7.815884      3.943572
  H      -9.702687     -7.605100      4.351372
  H     -10.920678     -5.469071      3.862139
  H      -9.664528     -3.553031      2.951815
  H      -0.577358     -3.977150      5.735845
  H      -0.369571     -2.630742      7.742397
  H      -2.390373     -1.705467      8.898317
  H      -4.635040     -2.214305      7.981142
  N      -4.287650     -4.845459      0.841165
  N      -5.893917     -3.791049     -1.497193
  H      -6.304027     -4.728219     -1.505442
  H      -5.483673     -3.651003     -2.423471
  H      -6.678655     -3.137729     -1.428312
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.396024308387
  N      -2.691260     -3.672154      1.824876
  C      -2.868981     -4.615238      0.715628
  C      -2.200302     -5.914494      1.176039
  N      -3.018377     -6.325440      2.360697
  C      -3.990064     -7.392634      1.992397
  C      -5.181948     -7.327007      2.909284
  N      -5.696467     -5.952967      2.940820
  Mo     -4.255183     -4.391266      2.920765
  N      -2.847767     -4.686375      4.497315
  C      -1.674816     -5.510247      4.192375
  C      -2.181551     -6.746936      3.503411
  H      -1.154175     -5.806537      5.113029
  H      -0.952261     -4.967827      3.558061
  H      -2.814526     -7.314361      4.197812
  H      -1.365136     -7.400309      3.157072
  H      -5.939954     -8.020264      2.516251
  H      -4.932039     -7.663067      3.932927
  H      -4.312673     -7.191375      0.967112
  H      -3.491414     -8.374418      2.042826
  H      -2.517548     -4.250412     -0.265280
  H      -4.827441     -4.134328      0.335364
  H      -1.157370     -5.759812      1.478854
  H      -2.239658     -6.689949      0.399859
  C      -1.684297     -2.811440      2.017689
  C      -0.547130     -2.831654      1.155204
  C       0.538055     -2.025350      1.405599
  C       0.534366     -1.142086      2.511137
  C      -0.574365     -1.047841      3.320448
  C      -1.733609     -1.840370      3.096656
  C      -2.976135     -1.650493      3.776027
  O      -4.010109     -2.403496      3.561907
  C      -3.277047     -0.555274      4.724411
  F      -4.626863     -0.413954      4.850647
  S      -2.320558      0.381676      5.648018
  C      -7.029340     -5.807333      3.153669
  C      -7.811908     -6.884518      3.671268
  C      -9.164188     -6.758817      3.914857
  C      -9.853003     -5.559308      3.640584
  C      -9.145880     -4.499568      3.126897
  C      -7.747147     -4.578374      2.871336
  C      -7.108992     -3.441934      2.314525
  O      -5.856807     -3.272498      2.155451
  C      -7.913751     -2.264854      1.841788
  F      -8.716259     -2.601551      0.796487
  S      -7.843647     -0.783488      2.450915
  C      -2.753798     -3.928172      5.640952
  C      -1.493312     -3.642598      6.230913
  C      -1.376407     -2.863580      7.369325
  C      -2.506363     -2.340785      8.020481
  C      -3.753153     -2.622967      7.502718
  C      -3.905879     -3.392921      6.324717
  C      -5.218904     -3.676600      5.846773
  O      -5.502040     -4.121510      4.704162
  C      -6.436495     -3.553894      6.726184
  F      -7.351155     -2.739784      6.166052
  S      -6.705741     -4.396630      8.067512
  H      -0.531125     -3.524981      0.315168
  H       1.411570     -2.078106      0.753740
  H       1.406666     -0.520038      2.712937
  H      -0.582493     -0.350164      4.154546
  H      -7.325588     -7.817026      3.946655
  H      -9.701835     -7.604678      4.347409
  H     -10.918713     -5.469910      3.847641
  H      -9.660507     -3.557413      2.934703
  H      -0.582266     -3.976796      5.739992
  H      -0.378850     -2.634923      7.748372
  H      -2.399515     -1.713582      8.904052
  H      -4.644351     -2.218995      7.982023
  N      -4.280853     -4.854284      0.843474
  N      -5.924417     -3.764554     -1.449028
  H      -6.338705     -4.699654     -1.475722
  H      -5.519960     -3.605308     -2.374731
  H      -6.705980     -3.110093     -1.358668
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.396354868180
  N      -2.684397     -3.679803      1.824741
  C      -2.863096     -4.625138      0.717625
  C      -2.192954     -5.924088      1.182130
  N      -3.011286     -6.332398      2.366537
  C      -3.984173     -7.400000      2.001962
  C      -5.177025     -7.330607      2.917105
  N      -5.693655     -5.957328      2.942628
  Mo     -4.251280     -4.393697      2.917468
  N      -2.849484     -4.686988      4.497891
  C      -1.673761     -5.509380      4.198411
  C      -2.176186     -6.748729      3.511432
  H      -1.155664     -5.801995      5.121605
  H      -0.950281     -4.966974      3.565110
  H      -2.809007     -7.316413      4.205824
  H      -1.357450     -7.401208      3.168655
  H      -5.934136     -8.026198      2.526412
  H      -4.927715     -7.661964      3.942381
  H      -4.303460     -7.204632      0.974553
  H      -3.487915     -8.382826      2.058341
  H      -2.515823     -4.262264     -0.265516
  H      -4.827776     -4.154704      0.330159
  H      -1.150683     -5.764733      1.484928
  H      -2.228733     -6.703085      0.409432
  C      -1.679074     -2.815618      2.010127
  C      -0.544414     -2.836147      1.144847
  C       0.536364     -2.021063      1.385943
  C       0.531102     -1.128202      2.484243
  C      -0.574506     -1.036641      3.297841
  C      -1.728670     -1.840120      3.084532
  C      -2.969380     -1.652132      3.767610
  O      -4.005521     -2.401688      3.553525
  C      -3.266846     -0.558147      4.719070
  F      -4.616039     -0.397497      4.828094
  S      -2.307679      0.344188      5.672611
  C      -7.026159     -5.810512      3.152155
  C      -7.811331     -6.886163      3.668874
  C      -9.164456     -6.759489      3.907525
  C      -9.851898     -5.559785      3.628497
  C      -9.141641     -4.501434      3.116194
  C      -7.742391     -4.580887      2.866511
  C      -7.101846     -3.445800      2.311621
  O      -5.849781     -3.272464      2.153528
  C      -7.907852     -2.267235      1.840928
  F      -8.699009     -2.599709      0.784995
  S      -7.848309     -0.790112      2.460211
  C      -2.759376     -3.927870      5.641563
  C      -1.499965     -3.641493      6.233225
  C      -1.385487     -2.867488      7.375240
  C      -2.516687     -2.350898      8.028898
  C      -3.762655     -2.632153      7.508203
  C      -3.912595     -3.394618      6.325042
  C      -5.224592     -3.673413      5.842241
  O      -5.500765     -4.114591      4.696553
  C      -6.445397     -3.546337      6.714590
  F      -7.343123     -2.705153      6.165078
  S      -6.738774     -4.412921      8.034932
  H      -0.525253     -3.534889      0.309379
  H       1.407770     -2.073671      0.731244
  H       1.398823     -0.496736      2.675988
  H      -0.583708     -0.333813      4.127406
  H      -7.327562     -7.819165      3.947087
  H      -9.703922     -7.604533      4.339345
  H     -10.918298     -5.469412      3.831227
  H      -9.656370     -3.559868      2.920792
  H      -0.587214     -3.970939      5.742453
  H      -0.388739     -2.638251      7.756100
  H      -2.410684     -1.728968      8.916255
  H      -4.655303     -2.233085      7.989339
  N      -4.274506     -4.866184      0.845212
  N      -5.943891     -3.734810     -1.407047
  H      -6.366395     -4.665357     -1.457100
  H      -5.539907     -3.554792     -2.329140
  H      -6.719842     -3.076672     -1.298032
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.396658684187
  N      -2.678730     -3.689414      1.824383
  C      -2.856396     -4.638221      0.719766
  C      -2.186492     -5.936378      1.189914
  N      -3.005787     -6.341118      2.374085
  C      -3.979792     -7.408781      2.012804
  C      -5.173628     -7.335465      2.926392
  N      -5.691953     -5.963224      2.945741
  Mo     -4.247738     -4.397378      2.915662
  N      -2.851411     -4.689453      4.499751
  C      -1.673432     -5.510360      4.205210
  C      -2.172304     -6.752761      3.521035
  H      -1.156498     -5.798560      5.130363
  H      -0.949819     -4.968750      3.571353
  H      -2.804960     -7.319900      4.216074
  H      -1.351706     -7.404804      3.181822
  H      -5.929778     -8.033456      2.538024
  H      -4.924896     -7.662252      3.953270
  H      -4.296715     -7.219454      0.983607
  H      -3.485431     -8.392367      2.075128
  H      -2.511443     -4.278727     -0.265157
  H      -4.824931     -4.173666      0.326678
  H      -1.144765     -5.772554      1.492149
  H      -2.219360     -6.719475      0.421265
  C      -1.675918     -2.820275      2.001475
  C      -0.543448     -2.841043      1.134131
  C       0.532442     -2.016539      1.365280
  C       0.524689     -1.113175      2.455412
  C      -0.578436     -1.023959      3.272524
  C      -1.726661     -1.839078      3.070163
  C      -2.964602     -1.653715      3.758497
  O      -4.001131     -2.403061      3.549741
  C      -3.256350     -0.561802      4.716157
  F      -4.603831     -0.386775      4.817679
  S      -2.290402      0.317245      5.683733
  C      -7.024200     -5.814989      3.150578
  C      -7.812549     -6.889390      3.665206
  C      -9.166656     -6.761965      3.897492
  C      -9.852525     -5.562188      3.613910
  C      -9.139027     -4.504491      3.104690
  C      -7.738716     -4.584430      2.861808
  C      -7.095646     -3.450035      2.310029
  O      -5.843301     -3.275044      2.151687
  C      -7.900895     -2.268454      1.842819
  F      -8.680193     -2.592564      0.774897
  S      -7.849054     -0.796285      2.473770
  C      -2.764649     -3.927856      5.642325
  C      -1.505587     -3.637323      6.233755
  C      -1.393306     -2.866313      7.377815
  C      -2.526339     -2.356223      8.033811
  C      -3.771185     -2.638422      7.511424
  C      -3.918749     -3.396419      6.325066
  C      -5.229654     -3.673298      5.838736
  O      -5.500017     -4.110852      4.690643
  C      -6.453064     -3.544265      6.706223
  F      -7.335176     -2.678207      6.168656
  S      -6.765908     -4.433627      8.006037
  H      -0.520673     -3.546090      0.304090
  H       1.402028     -2.069282      0.708159
  H       1.387598     -0.472367      2.637257
  H      -0.590048     -0.314229      4.096122
  H      -7.330854     -7.822506      3.946669
  H      -9.708300     -7.606386      4.327781
  H     -10.919864     -5.471228      3.811167
  H      -9.653252     -3.563323      2.906257
  H      -0.591444     -3.962025      5.742550
  H      -0.397311     -2.634799      7.759215
  H      -2.421784     -1.738861      8.924582
  H      -4.665226     -2.244315      7.994434
  N      -4.268960     -4.880202      0.846331
  N      -5.954721     -3.697089     -1.364336
  H      -6.388821     -4.620236     -1.444149
  H      -5.547445     -3.492655     -2.279898
  H      -6.722606     -3.032955     -1.236345
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.396942457869
  N      -2.675556     -3.699146      1.823205
  C      -2.851585     -4.652926      0.722595
  C      -2.182310     -5.948890      1.198810
  N      -3.002108     -6.348783      2.383294
  C      -3.976620     -7.416761      2.025699
  C      -5.171237     -7.339494      2.938155
  N      -5.691080     -5.968527      2.950879
  Mo     -4.245495     -4.400544      2.915340
  N      -2.851987     -4.689870      4.502974
  C      -1.672447     -5.508917      4.211384
  C      -2.169139     -6.755487      3.532064
  H      -1.154003     -5.791628      5.137391
  H      -0.950409     -4.969089      3.574259
  H      -2.801182     -7.320701      4.229237
  H      -1.347304     -7.407630      3.196146
  H      -5.925999     -8.040468      2.552420
  H      -4.922733     -7.661435      3.966671
  H      -4.292971     -7.233210      0.995340
  H      -3.482820     -8.400391      2.093536
  H      -2.507541     -4.298139     -0.263869
  H      -4.821603     -4.191564      0.321903
  H      -1.140714     -5.781817      1.499554
  H      -2.214142     -6.735874      0.434058
  C      -1.675314     -2.825283      1.992382
  C      -0.545528     -2.847236      1.122104
  C       0.526472     -2.014813      1.342028
  C       0.517392     -1.100654      2.423208
  C      -0.582960     -1.011477      3.244020
  C      -1.726265     -1.837162      3.055064
  C      -2.961277     -1.654136      3.749625
  O      -3.997318     -2.404616      3.548188
  C      -3.251707     -0.561045      4.709897
  F      -4.597834     -0.381326      4.805585
  S      -2.284577      0.305638      5.687078
  C      -7.023379     -5.818963      3.148998
  C      -7.815554     -6.892343      3.660943
  C      -9.170622     -6.764202      3.885499
  C      -9.854727     -5.564603      3.597001
  C      -9.138184     -4.507044      3.092152
  C      -7.736084     -4.587260      2.856911
  C      -7.091082     -3.452676      2.309017
  O      -5.837842     -3.278602      2.150451
  C      -7.893252     -2.267217      1.846364
  F      -8.662424     -2.580476      0.767502
  S      -7.845742     -0.800130      2.489418
  C      -2.767497     -3.926069      5.644204
  C      -1.508655     -3.631442      6.235735
  C      -1.398671     -2.864847      7.382833
  C      -2.534204     -2.362745      8.041716
  C      -3.777526     -2.646466      7.517492
  C      -3.922490     -3.398949      6.327357
  C      -5.232459     -3.676007      5.838247
  O      -5.500108     -4.109135      4.688395
  C      -6.457035     -3.550072      6.704837
  F      -7.328343     -2.665181      6.180182
  S      -6.782016     -4.463831      7.983865
  H      -0.521395     -3.558764      0.297712
  H       1.393802     -2.068734      0.682014
  H       1.376451     -0.451929      2.594621
  H      -0.595955     -0.293190      4.059837
  H      -7.335304     -7.824939      3.946587
  H      -9.714845     -7.608009      4.313771
  H     -10.923247     -5.473361      3.787660
  H      -9.651006     -3.565907      2.890415
  H      -0.593558     -3.951600      5.743244
  H      -0.403508     -2.631094      7.764883
  H      -2.432157     -1.751140      8.936882
  H      -4.673249     -2.258636      8.002850
  N      -4.266753     -4.895044      0.849607
  N      -5.955319     -3.658757     -1.329511
  H      -6.404297     -4.571150     -1.443752
  H      -5.538344     -3.429625     -2.234908
  H      -6.713212     -2.986343     -1.185882
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.397206190288
  N      -2.672951     -3.710842      1.820609
  C      -2.845217     -4.670071      0.725380
  C      -2.178901     -5.963781      1.209502
  N      -3.000325     -6.358699      2.394445
  C      -3.974803     -7.427351      2.040193
  C      -5.171181     -7.345416      2.950469
  N      -5.692050     -5.975445      2.955245
  Mo     -4.243564     -4.406228      2.915945
  N      -2.852686     -4.692483      4.507385
  C      -1.672200     -5.510301      4.218459
  C      -2.167930     -6.761090      3.545227
  H      -1.151379     -5.787160      5.144896
  H      -0.952217     -4.973196      3.576693
  H      -2.799844     -7.323179      4.245007
  H      -1.345527     -7.414157      3.212627
  H      -5.924159     -8.049723      2.567302
  H      -4.923514     -7.661962      3.980955
  H      -4.290438     -7.249237      1.008697
  H      -3.480868     -8.410563      2.113737
  H      -2.498622     -4.321368     -0.262147
  H      -4.810929     -4.206470      0.316453
  H      -1.137499     -5.794806      1.509915
  H      -2.209894     -6.754572      0.448541
  C      -1.676814     -2.830104      1.981331
  C      -0.548279     -2.853197      1.109541
  C       0.518794     -2.011539      1.318493
  C       0.505949     -1.085860      2.389580
  C      -0.592719     -0.996851      3.212599
  C      -1.729819     -1.833632      3.036415
  C      -2.960538     -1.654440      3.738324
  O      -3.993459     -2.410971      3.550429
  C      -3.247988     -0.559217      4.699945
  F      -4.592774     -0.379639      4.799551
  S      -2.274664      0.312784      5.665985
  C      -7.024297     -5.824243      3.146752
  C      -7.820833     -6.897016      3.654815
  C      -9.176466     -6.767363      3.872690
  C      -9.857911     -5.566802      3.582108
  C      -9.138022     -4.509042      3.083179
  C      -7.734261     -4.590535      2.853777
  C      -7.087220     -3.455435      2.310599
  O      -5.833072     -3.285403      2.149399
  C      -7.884427     -2.262727      1.860206
  F      -8.651937     -2.559818      0.775375
  S      -7.835699     -0.803988      2.522102
  C      -2.770166     -3.925966      5.646727
  C      -1.511944     -3.624737      6.237146
  C      -1.404745     -2.859702      7.385459
  C      -2.542994     -2.364911      8.045984
  C      -3.784814     -2.652850      7.521012
  C      -3.926536     -3.403424      6.329447
  C      -5.235260     -3.684076      5.838439
  O      -5.501964     -4.113266      4.687443
  C      -6.460532     -3.564450      6.706271
  F      -7.324425     -2.664658      6.195616
  S      -6.789470     -4.497060      7.970110
  H      -0.521003     -3.572615      0.292169
  H       1.384870     -2.066627      0.656917
  H       1.360512     -0.428815      2.551460
  H      -0.608941     -0.269432      4.020337
  H      -7.342268     -7.829781      3.942750
  H      -9.723766     -7.610820      4.297813
  H     -10.927411     -5.474761      3.767019
  H      -9.648316     -3.566860      2.880114
  H      -0.596141     -3.940385      5.742854
  H      -0.410560     -2.621422      7.767148
  H      -2.444094     -1.756478      8.943672
  H      -4.682383     -2.270086      8.007244
  N      -4.263037     -4.911363      0.849992
  N      -5.942904     -3.613684     -1.302264
  H      -6.410454     -4.510595     -1.457507
  H      -5.510274     -3.357932     -2.193218
  H      -6.687523     -2.929989     -1.143514
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.397426514035
  N      -2.674534     -3.719873      1.816658
  C      -2.845119     -4.686203      0.727269
  C      -2.179336     -5.976187      1.216327
  N      -3.000290     -6.364447      2.403551
  C      -3.973304     -7.435548      2.054045
  C      -5.170158     -7.349920      2.963621
  N      -5.691886     -5.980570      2.960390
  Mo     -4.244305     -4.410200      2.916763
  N      -2.851093     -4.690361      4.510871
  C      -1.670276     -5.506883      4.221662
  C      -2.166482     -6.761858      3.555614
  H      -1.144941     -5.778709      5.147062
  H      -0.953750     -4.972529      3.573809
  H      -2.797768     -7.319937      4.259073
  H      -1.344300     -7.416123      3.225061
  H      -5.921309     -8.057782      2.583650
  H      -4.922699     -7.660638      3.995965
  H      -4.291024     -7.261216      1.022475
  H      -3.477054     -8.417172      2.131272
  H      -2.494132     -4.343047     -0.260596
  H      -4.805647     -4.220820      0.310354
  H      -1.137266     -5.808718      1.515339
  H      -2.212868     -6.768905      0.457378
  C      -1.680708     -2.835874      1.972050
  C      -0.554279     -2.861336      1.096875
  C       0.511353     -2.015937      1.296255
  C       0.498637     -1.081950      2.359691
  C      -0.597153     -0.990627      3.186035
  C      -1.731976     -1.833336      3.022602
  C      -2.959037     -1.656075      3.731181
  O      -3.991349     -2.414111      3.550639
  C      -3.243705     -0.564147      4.699948
  F      -4.586596     -0.374004      4.789756
  S      -2.270507      0.286903      5.684391
  C      -7.025206     -5.830075      3.143738
  C      -7.823779     -6.903351      3.649376
  C      -9.180184     -6.774801      3.860317
  C      -9.861326     -5.575113      3.565927
  C      -9.140505     -4.516522      3.071183
  C      -7.734715     -4.596745      2.847689
  C      -7.087749     -3.459485      2.308997
  O      -5.832567     -3.293282      2.147976
  C      -7.880698     -2.262681      1.866400
  F      -8.650112     -2.549531      0.780150
  S      -7.827625     -0.808331      2.538306
  C      -2.769677     -3.921393      5.648178
  C      -1.512946     -3.614520      6.239434
  C      -1.409557     -2.849513      7.388226
  C      -2.550616     -2.359737      8.048284
  C      -3.790569     -2.651391      7.521235
  C      -3.928299     -3.401983      6.329295
  C      -5.236222     -3.686609      5.837860
  O      -5.507070     -4.113947      4.687472
  C      -6.460592     -3.573063      6.709952
  F      -7.321214     -2.664412      6.211571
  S      -6.788017     -4.520957      7.962717
  H      -0.529077     -3.586341      0.284419
  H       1.375474     -2.073326      0.632307
  H       1.351127     -0.420124      2.512935
  H      -0.613248     -0.255498      3.986485
  H      -7.344342     -7.834380      3.941285
  H      -9.728855     -7.618338      4.283576
  H     -10.931954     -5.484122      3.745060
  H      -9.649166     -3.574170      2.865450
  H      -0.596428     -3.928144      5.745002
  H      -0.416575     -2.608001      7.770949
  H      -2.455965     -1.752973      8.947746
  H      -4.690215     -2.272331      8.006645
  N      -4.264402     -4.925669      0.851989
  N      -5.926889     -3.566974     -1.272953
  H      -6.412280     -4.445599     -1.471656
  H      -5.474713     -3.285669     -2.146429
  H      -6.658080     -2.872644     -1.098759
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.397610070606
  N      -2.670246     -3.732940      1.815052
  C      -2.839384     -4.704281      0.733152
  C      -2.177093     -5.993078      1.228841
  N      -3.000102     -6.376539      2.417011
  C      -3.972966     -7.448463      2.069874
  C      -5.172677     -7.357449      2.975368
  N      -5.694419     -5.987891      2.962680
  Mo     -4.242708     -4.419343      2.918991
  N      -2.850520     -4.694628      4.516627
  C      -1.669698     -5.511556      4.230164
  C      -2.167313     -6.770031      3.571406
  H      -1.142172     -5.777914      5.155956
  H      -0.954932     -4.980780      3.577292
  H      -2.799941     -7.323009      4.277638
  H      -1.345935     -7.427011      3.244249
  H      -5.921769     -8.068138      2.596964
  H      -4.928114     -7.661848      4.010280
  H      -4.288628     -7.277435      1.037036
  H      -3.477505     -8.429981      2.152132
  H      -2.483982     -4.368694     -0.256109
  H      -4.789470     -4.229227      0.308756
  H      -1.134797     -5.827701      1.528527
  H      -2.212318     -6.788118      0.472414
  C      -1.682630     -2.840569      1.961192
  C      -0.556761     -2.866957      1.084387
  C       0.501136     -2.008910      1.270142
  C       0.480770     -1.060087      2.320156
  C      -0.613307     -0.969538      3.148396
  C      -1.738966     -1.827393      3.001307
  C      -2.961294     -1.656533      3.717472
  O      -3.987894     -2.425744      3.553566
  C      -3.248270     -0.557040      4.676754
  F      -4.591759     -0.373972      4.772086
  S      -2.273786      0.309643      5.645449
  C      -7.028121     -5.835676      3.140525
  C      -7.831220     -6.908234      3.642138
  C      -9.187719     -6.776879      3.848929
  C      -9.865262     -5.574729      3.555138
  C      -9.140446     -4.516930      3.065592
  C      -7.733847     -4.600134      2.845384
  C      -7.083438     -3.462771      2.311865
  O      -5.827782     -3.303657      2.146424
  C      -7.870577     -2.258650      1.881257
  F      -8.643332     -2.530854      0.793711
  S      -7.811704     -0.812419      2.570202
  C      -2.769864     -3.924042      5.652341
  C      -1.514664     -3.614061      6.243569
  C      -1.414175     -2.849493      7.393109
  C      -2.556758     -2.363232      8.052677
  C      -3.796148     -2.658601      7.525089
  C      -3.930410     -3.408770      6.332803
  C      -5.236831     -3.698455      5.840936
  O      -5.509436     -4.124625      4.690539
  C      -6.460415     -3.592602      6.716104
  F      -7.320402     -2.677108      6.230592
  S      -6.783945     -4.552872      7.960652
  H      -0.526857     -3.602880      0.282042
  H       1.364613     -2.066868      0.605421
  H       1.326215     -0.386685      2.461708
  H      -0.634600     -0.223898      3.939100
  H      -7.354693     -7.840581      3.934122
  H      -9.739877     -7.619958      4.268572
  H     -10.936288     -5.481761      3.730948
  H      -9.645261     -3.572421      2.860174
  H      -0.597839     -3.925955      5.748311
  H      -0.422094     -2.604981      7.776317
  H      -2.464863     -1.756818      8.952563
  H      -4.697164     -2.282068      8.010013
  N      -4.260023     -4.940343      0.855882
  N      -5.900069     -3.514985     -1.251700
  H      -6.410004     -4.367546     -1.497336
  H      -5.423656     -3.209853     -2.104222
  H      -6.611283     -2.804335     -1.061327
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.397742656448
  N      -2.669750     -3.743907      1.813486
  C      -2.837408     -4.721736      0.735273
  C      -2.175519     -6.007834      1.235709
  N      -2.999809     -6.384911      2.425380
  C      -3.971575     -7.459229      2.081724
  C      -5.171833     -7.365252      2.985893
  N      -5.694231     -5.995590      2.965716
  Mo     -4.242855     -4.426382      2.919823
  N      -2.848925     -4.696693      4.518639
  C      -1.668149     -5.514275      4.234330
  C      -2.166994     -6.774397      3.581087
  H      -1.139523     -5.777473      5.160324
  H      -0.954375     -4.985539      3.578613
  H      -2.800600     -7.323582      4.289393
  H      -1.346723     -7.433715      3.255809
  H      -5.919696     -8.078148      2.609503
  H      -4.928728     -7.664172      4.022637
  H      -4.286770     -7.290830      1.048209
  H      -3.475520     -8.440050      2.166913
  H      -2.477061     -4.390068     -0.253975
  H      -4.779584     -4.239115      0.308426
  H      -1.133367     -5.843856      1.536783
  H      -2.210687     -6.804915      0.481457
  C      -1.685230     -2.847778      1.953160
  C      -0.560075     -2.876264      1.074745
  C       0.493760     -2.011573      1.251312
  C       0.470079     -1.053041      2.292692
  C      -0.621988     -0.962116      3.123048
  C      -1.743110     -1.828160      2.986682
  C      -2.962709     -1.659149      3.707138
  O      -3.987898     -2.431813      3.551382
  C      -3.246003     -0.558628      4.665441
  F      -4.588306     -0.358954      4.749527
  S      -2.268553      0.292361      5.643954
  C      -7.029049     -5.844699      3.138626
  C      -7.832537     -6.917499      3.639291
  C      -9.189812     -6.787547      3.841756
  C      -9.867847     -5.586120      3.544688
  C      -9.142194     -4.528319      3.056773
  C      -7.735078     -4.610589      2.840196
  C      -7.083017     -3.472617      2.310406
  O      -5.827274     -3.315433      2.145752
  C      -7.867988     -2.265229      1.884739
  F      -8.643860     -2.531771      0.797892
  S      -7.804357     -0.821920      2.579250
  C      -2.770065     -3.923588      5.652666
  C      -1.516686     -3.610718      6.245348
  C      -1.419627     -2.843366      7.393535
  C      -2.563355     -2.356489      8.050060
  C      -3.801928     -2.653927      7.520850
  C      -3.933209     -3.407054      6.330034
  C      -5.239299     -3.698776      5.839056
  O      -5.514460     -4.127010      4.689862
  C      -6.462172     -3.591935      6.715288
  F      -7.319831     -2.670830      6.236327
  S      -6.786182     -4.555203      7.957600
  H      -0.528038     -3.619338      0.279097
  H       1.356467     -2.071116      0.585726
  H       1.311390     -0.372785      2.425847
  H      -0.645045     -0.210398      3.907800
  H      -7.356228     -7.848971      3.934176
  H      -9.742339     -7.630733      4.260657
  H     -10.939513     -5.494172      3.716970
  H      -9.647037     -3.584345      2.849059
  H      -0.598786     -3.922780      5.752310
  H      -0.428534     -2.597238      7.778413
  H      -2.473849     -1.748024      8.948927
  H      -4.703992     -2.276984      8.003468
  N      -4.256196     -4.955115      0.851838
  N      -5.882786     -3.448916     -1.212600
  H      -6.409549     -4.275521     -1.506451
  H      -5.387670     -3.115662     -2.043722
  H      -6.578447     -2.730363     -0.996375
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.397839983195
  N      -2.668413     -3.753755      1.808419
  C      -2.840636     -4.734309      0.735926
  C      -2.178325     -6.020002      1.240618
  N      -3.001735     -6.391866      2.432824
  C      -3.972357     -7.469263      2.092863
  C      -5.173035     -7.373337      2.994678
  N      -5.697938     -6.004475      2.966606
  Mo     -4.245664     -4.435937      2.917333
  N      -2.849429     -4.693625      4.521201
  C      -1.668448     -5.511825      4.237870
  C      -2.168716     -6.775295      3.591249
  H      -1.137648     -5.770441      5.163946
  H      -0.956522     -4.985714      3.578085
  H      -2.803557     -7.319283      4.302497
  H      -1.349772     -7.437722      3.268849
  H      -5.918589     -8.089756      2.620638
  H      -4.930993     -7.665697      4.033456
  H      -4.286320     -7.303906      1.058418
  H      -3.475557     -8.449407      2.181164
  H      -2.481999     -4.408596     -0.256125
  H      -4.774669     -4.240816      0.303106
  H      -1.134984     -5.857742      1.538049
  H      -2.217632     -6.820389      0.490225
  C      -1.687396     -2.854397      1.943652
  C      -0.562921     -2.881982      1.063189
  C       0.487043     -2.012025      1.234711
  C       0.461113     -1.048513      2.272433
  C      -0.628836     -0.959686      3.104992
  C      -1.746379     -1.831839      2.973928
  C      -2.963381     -1.666114      3.697107
  O      -3.987002     -2.441330      3.548818
  C      -3.240707     -0.567894      4.659263
  F      -4.581573     -0.354074      4.737775
  S      -2.259406      0.255418      5.655943
  C      -7.032790     -5.854617      3.136995
  C      -7.837629     -6.927859      3.635224
  C      -9.194913     -6.797702      3.836643
  C      -9.872372     -5.594996      3.541137
  C      -9.145289     -4.537098      3.056301
  C      -7.738165     -4.619610      2.840471
  C      -7.083798     -3.481334      2.316002
  O      -5.827356     -3.326996      2.150438
  C      -7.866971     -2.269076      1.899528
  F      -8.650349     -2.528525      0.816487
  S      -7.789097     -0.827527      2.596175
  C      -2.771673     -3.916957      5.651800
  C      -1.519310     -3.597747      6.242114
  C      -1.424486     -2.825613      7.387358
  C      -2.568872     -2.340195      8.042809
  C      -3.807275     -2.644480      7.515787
  C      -3.936233     -3.402615      6.328135
  C      -5.241260     -3.703819      5.841567
  O      -5.517073     -4.136865      4.694234
  C      -6.461750     -3.602051      6.720689
  F      -7.325301     -2.683559      6.245915
  S      -6.783370     -4.572514      7.958393
  H      -0.528766     -3.628696      0.271224
  H       1.349059     -2.070945      0.568170
  H       1.299062     -0.363228      2.400614
  H      -0.653195     -0.205346      3.887305
  H      -7.363267     -7.860447      3.929428
  H      -9.748154     -7.641463      4.253348
  H     -10.944087     -5.502843      3.712698
  H      -9.649815     -3.592646      2.849944
  H      -0.600843     -3.908992      5.749621
  H      -0.434110     -2.575100      7.771384
  H      -2.480820     -1.728061      8.939184
  H      -4.710567     -2.270235      7.998383
  N      -4.263197     -4.964555      0.856206
  N      -5.849086     -3.397851     -1.199108
  H      -6.400381     -4.190385     -1.538472
  H      -5.321551     -3.049101     -2.003573
  H      -6.522265     -2.662643     -0.968894
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.397956885075
  N      -2.661338     -3.766688      1.808699
  C      -2.831128     -4.750967      0.739361
  C      -2.173401     -6.036248      1.249532
  N      -3.002283     -6.402844      2.440358
  C      -3.973353     -7.479890      2.099566
  C      -5.174685     -7.381882      2.999818
  N      -5.698734     -6.012315      2.967363
  Mo     -4.244474     -4.446498      2.918078
  N      -2.849686     -4.698333      4.524494
  C      -1.670496     -5.521070      4.246027
  C      -2.173245     -6.784718      3.602149
  H      -1.142818     -5.778515      5.174226
  H      -0.955692     -4.997932      3.586913
  H      -2.811885     -7.324047      4.313585
  H      -1.356289     -7.451405      3.283465
  H      -5.920447     -8.098140      2.625982
  H      -4.934952     -7.671125      4.039871
  H      -4.285163     -7.314354      1.064434
  H      -3.478141     -8.460757      2.188815
  H      -2.466648     -4.429960     -0.252204
  H      -4.754731     -4.240427      0.305834
  H      -1.130528     -5.876766      1.549754
  H      -2.213157     -6.838745      0.501417
  C      -1.685884     -2.861418      1.935976
  C      -0.561877     -2.890104      1.054386
  C       0.478952     -2.007378      1.212179
  C       0.443806     -1.028102      2.235292
  C      -0.644593     -0.940112      3.069504
  C      -1.752134     -1.828511      2.955058
  C      -2.968719     -1.667738      3.680582
  O      -3.987796     -2.451308      3.541638
  C      -3.254863     -0.560851      4.629031
  F      -4.596375     -0.341507      4.688201
  S      -2.283589      0.259166      5.637175
  C      -7.033859     -5.862815      3.139143
  C      -7.837736     -6.934975      3.640250
  C      -9.194926     -6.804512      3.843482
  C      -9.873019     -5.602273      3.546950
  C      -9.146190     -4.545538      3.058842
  C      -7.739999     -4.628881      2.841154
  C      -7.083538     -3.492670      2.315100
  O      -5.827369     -3.340702      2.148994
  C      -7.865713     -2.278452      1.899955
  F      -8.657604     -2.538085      0.823306
  S      -7.777347     -0.835345      2.592053
  C      -2.772665     -3.920664      5.654205
  C      -1.521293     -3.607818      6.249677
  C      -1.427904     -2.837128      7.396215
  C      -2.572356     -2.346597      8.047384
  C      -3.810254     -2.645202      7.515498
  C      -3.938096     -3.402851      6.327293
  C      -5.242946     -3.704006      5.840612
  O      -5.518323     -4.143466      4.695170
  C      -6.463756     -3.597290      6.717269
  F      -7.327636     -2.680960      6.237779
  S      -6.789237     -4.562525      7.958367
  H      -0.521719     -3.647431      0.272852
  H       1.340701     -2.066658      0.545305
  H       1.273210     -0.330229      2.350270
  H      -0.675377     -0.174402      3.840010
  H      -7.364533     -7.867790      3.935569
  H      -9.747438     -7.647714      4.262237
  H     -10.944425     -5.510066      3.720126
  H      -9.651639     -3.601861      2.851298
  H      -0.601837     -3.923578      5.761975
  H      -0.437989     -2.592302      7.785154
  H      -2.485214     -1.735656      8.944833
  H      -4.713497     -2.268269      7.995990
  N      -4.253416     -4.974425      0.852731
  N      -5.816531     -3.326014     -1.168109
  H      -6.390593     -4.081332     -1.551609
  H      -5.266542     -2.959594     -1.949313
  H      -6.464741     -2.578319     -0.909205
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.398067891738
  N      -2.657102     -3.780380      1.808145
  C      -2.825165     -4.767303      0.739525
  C      -2.172356     -6.051891      1.254173
  N      -3.005365     -6.412558      2.443944
  C      -3.975550     -7.489975      2.102579
  C      -5.176330     -7.392663      3.002913
  N      -5.700411     -6.023009      2.968862
  Mo     -4.246853     -4.457875      2.916339
  N      -2.852100     -4.701692      4.525451
  C      -1.674412     -5.527607      4.249684
  C      -2.178938     -6.792022      3.608528
  H      -1.148406     -5.783971      5.179136
  H      -0.957779     -5.006782      3.590616
  H      -2.819697     -7.327579      4.320915
  H      -1.363495     -7.461948      3.292874
  H      -5.922283     -8.108792      2.629162
  H      -4.937300     -7.680760      4.043331
  H      -4.287069     -7.324560      1.067293
  H      -3.479934     -8.470731      2.191466
  H      -2.456799     -4.449155     -0.251336
  H      -4.739120     -4.236248      0.307529
  H      -1.129870     -5.893335      1.556037
  H      -2.212079     -6.857270      0.509078
  C      -1.685755     -2.871149      1.930213
  C      -0.560628     -2.898888      1.049634
  C       0.474224     -2.008815      1.202430
  C       0.432581     -1.021526      2.218376
  C      -0.656221     -0.934962      3.051714
  C      -1.757655     -1.832479      2.942998
  C      -2.975211     -1.673567      3.666078
  O      -3.991473     -2.460576      3.532869
  C      -3.265163     -0.560093      4.607206
  F      -4.604228     -0.324299      4.642483
  S      -2.297904      0.248856      5.626761
  C      -7.035652     -5.875368      3.143166
  C      -7.836200     -6.947081      3.649274
  C      -9.193390     -6.818335      3.854937
  C      -9.874400     -5.618552      3.555821
  C      -9.150563     -4.562023      3.062179
  C      -7.745063     -4.643865      2.842234
  C      -7.088525     -3.508991      2.313680
  O      -5.832138     -3.356595      2.150564
  C      -7.870822     -2.295941      1.894162
  F      -8.674299     -2.562579      0.828041
  S      -7.770795     -0.846033      2.570770
  C      -2.774893     -3.921159      5.652422
  C      -1.522845     -3.609799      6.248860
  C      -1.428796     -2.834908      7.392250
  C      -2.573003     -2.337651      8.039662
  C      -3.810719     -2.635221      7.507803
  C      -3.939826     -3.397727      6.322534
  C      -5.245011     -3.701659      5.838338
  O      -5.519719     -4.150368      4.696290
  C      -6.466222     -3.587888      6.712945
  F      -7.329593     -2.674981      6.224826
  S      -6.793936     -4.540831      7.962833
  H      -0.514943     -3.661576      0.273620
  H       1.337169     -2.067641      0.537027
  H       1.257194     -0.317177      2.327810
  H      -0.691993     -0.163413      3.816150
  H      -7.361985     -7.878644      3.947029
  H      -9.743318     -7.661260      4.277647
  H     -10.945563     -5.527988      3.731267
  H      -9.659122     -3.620535      2.852816
  H      -0.603014     -3.929407      5.764435
  H      -0.438666     -2.591466      7.781520
  H      -2.485302     -1.722815      8.934477
  H      -4.713189     -2.253676      7.986068
  N      -4.249211     -4.982871      0.846389
  N      -5.780183     -3.242006     -1.132452
  H      -6.380278     -3.953113     -1.558058
  H      -5.206875     -2.862135     -1.890094
  H      -6.398163     -2.481005     -0.840878
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.398199540759
  N      -2.651368     -3.791735      1.808024
  C      -2.818627     -4.777520      0.737039
  C      -2.173595     -6.062878      1.254199
  N      -3.010518     -6.418692      2.442091
  C      -3.979481     -7.495562      2.098403
  C      -5.178366     -7.401838      3.000827
  N      -5.701442     -6.031661      2.970523
  Mo     -4.251096     -4.467530      2.912968
  N      -2.856707     -4.703819      4.524987
  C      -1.681388     -5.533871      4.250921
  C      -2.187487     -6.797487      3.609655
  H      -1.158675     -5.792246      5.181719
  H      -0.961150     -5.014907      3.594356
  H      -2.830259     -7.330654      4.322005
  H      -1.373046     -7.469939      3.296926
  H      -5.926043     -8.115932      2.626347
  H      -4.938197     -7.693088      4.040066
  H      -4.292449     -7.327882      1.063871
  H      -3.482459     -8.476073      2.183602
  H      -2.446551     -4.459601     -0.252185
  H      -4.723495     -4.221735      0.306765
  H      -1.131441     -5.905536      1.557814
  H      -2.213687     -6.870450      0.511404
  C      -1.683403     -2.880072      1.927012
  C      -0.555840     -2.905608      1.049056
  C       0.474388     -2.010677      1.202190
  C       0.426635     -1.018890      2.214079
  C      -0.664545     -0.933296      3.043895
  C      -1.761587     -1.836736      2.935006
  C      -2.982794     -1.677625      3.649676
  O      -3.997387     -2.465328      3.518379
  C      -3.278974     -0.555680      4.582408
  F      -4.613083     -0.298401      4.583100
  S      -2.319704      0.235649      5.621526
  C      -7.036219     -5.887012      3.153418
  C      -7.829089     -6.957937      3.671416
  C      -9.185604     -6.832107      3.885068
  C      -9.872400     -5.637237      3.582092
  C      -9.156068     -4.581285      3.075354
  C      -7.751943     -4.660221      2.847858
  C      -7.098912     -3.527829      2.309396
  O      -5.842273     -3.371238      2.152853
  C      -7.885145     -2.323969      1.872376
  F      -8.709129     -2.616012      0.829259
  S      -7.771507     -0.856171      2.508388
  C      -2.778234     -3.922705      5.650513
  C      -1.524639     -3.617994      6.249918
  C      -1.427827     -2.842371      7.392022
  C      -2.571019     -2.336929      8.036813
  C      -3.808643     -2.627863      7.503124
  C      -3.940975     -3.391653      6.318692
  C      -5.246830     -3.694492      5.835138
  O      -5.519260     -4.154003      4.697009
  C      -6.470249     -3.568087      6.704734
  F      -7.330270     -2.661366      6.198529
  S      -6.804719     -4.499237      7.968925
  H      -0.504329     -3.670744      0.275785
  H       1.339839     -2.068381      0.539876
  H       1.248374     -0.311005      2.321937
  H      -0.705785     -0.157546      3.803938
  H      -7.350791     -7.886518      3.972320
  H      -9.729749     -7.674099      4.317071
  H     -10.942651     -5.549198      3.764452
  H      -9.670453     -3.643702      2.863292
  H      -0.604893     -3.942861      5.768889
  H      -0.436891     -2.604309      7.782484
  H      -2.481079     -1.721341      8.930897
  H      -4.709581     -2.240260      7.979362
  N      -4.246246     -4.981885      0.837892
  N      -5.740234     -3.159991     -1.112847
  H      -6.369295     -3.828073     -1.565193
  H      -5.147327     -2.780559     -1.855367
  H      -6.323831     -2.384394     -0.790974
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.398311267104
  N      -2.647153     -3.802009      1.808823
  C      -2.816125     -4.784218      0.734961
  C      -2.177517     -6.071039      1.251440
  N      -3.016409     -6.423683      2.438715
  C      -3.984204     -7.500035      2.092875
  C      -5.181069     -7.410778      2.997991
  N      -5.702424     -6.039853      2.973129
  Mo     -4.256820     -4.475850      2.909547
  N      -2.861193     -4.704748      4.524061
  C      -1.687892     -5.537768      4.249571
  C      -2.195545     -6.801625      3.608444
  H      -1.166508     -5.798313      5.180574
  H      -0.965229     -5.020844      3.594032
  H      -2.839062     -7.333243      4.321212
  H      -1.381336     -7.475357      3.297857
  H      -5.930645     -8.122374      2.622380
  H      -4.939126     -7.707122      4.035368
  H      -4.299881     -7.329295      1.059554
  H      -3.485427     -8.480137      2.173238
  H      -2.442713     -4.464418     -0.252925
  H      -4.713914     -4.206985      0.306909
  H      -1.135247     -5.914148      1.555338
  H      -2.218235     -6.879860      0.510035
  C      -1.682536     -2.888063      1.925274
  C      -0.552977     -2.909961      1.049144
  C       0.474293     -2.012378      1.205215
  C       0.422952     -1.019720      2.216556
  C      -0.670486     -0.935450      3.042932
  C      -1.764828     -1.841959      2.931123
  C      -2.989477     -1.681484      3.636127
  O      -4.003012     -2.467883      3.506315
  C      -3.292407     -0.550165      4.560950
  F      -4.619261     -0.270393      4.524076
  S      -2.343570      0.218937      5.623991
  C      -7.036907     -5.897214      3.163430
  C      -7.822630     -6.966600      3.694590
  C      -9.178345     -6.843123      3.915180
  C      -9.870258     -5.653302      3.606165
  C      -9.161400     -4.599051      3.085042
  C      -7.758239     -4.675602      2.850331
  C      -7.109144     -3.545558      2.301240
  O      -5.851606     -3.383474      2.155686
  C      -7.897333     -2.353343      1.840600
  F      -8.742317     -2.674270      0.823520
  S      -7.767609     -0.864513      2.425007
  C      -2.780930     -3.923266      5.648017
  C      -1.525533     -3.621536      6.247573
  C      -1.425486     -2.845551      7.388432
  C      -2.567519     -2.335592      8.033571
  C      -3.805461     -2.622258      7.500089
  C      -3.941281     -3.387045      6.316361
  C      -5.247412     -3.689404      5.833614
  O      -5.518234     -4.156653      4.698572
  C      -6.472855     -3.552278      6.699606
  F      -7.326911     -2.647150      6.180116
  S      -6.814578     -4.467044      7.973300
  H      -0.497168     -3.675078      0.276099
  H       1.341808     -2.068221      0.545372
  H       1.243749     -0.310942      2.325361
  H      -0.715592     -0.158236      3.801365
  H      -7.339208     -7.891057      4.000138
  H      -9.717204     -7.683151      4.357540
  H     -10.939578     -5.566748      3.794943
  H      -9.680463     -3.665099      2.869130
  H      -0.606536     -3.948857      5.766764
  H      -0.433490     -2.610046      7.777707
  H      -2.474868     -1.720167      8.927400
  H      -4.705072     -2.230858      7.975701
  N      -4.247586     -4.978461      0.832620
  N      -5.700907     -3.091646     -1.087029
  H      -6.360338     -3.717107     -1.556621
  H      -5.092787     -2.716522     -1.819193
  H      -6.247486     -2.301643     -0.736801
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.398438295323
  N      -2.641802     -3.809358      1.811704
  C      -2.813597     -4.786034      0.733848
  C      -2.181771     -6.075421      1.248381
  N      -3.021917     -6.426338      2.435107
  C      -3.989008     -7.502022      2.086893
  C      -5.184070     -7.417274      2.994831
  N      -5.702777     -6.045214      2.976494
  Mo     -4.262669     -4.481214      2.907549
  N      -2.864521     -4.706751      4.523120
  C      -1.693425     -5.541845      4.247823
  C      -2.202739     -6.804680      3.606053
  H      -1.173149     -5.805693      5.178648
  H      -0.968370     -5.026758      3.593525
  H      -2.846880     -7.335915      4.318443
  H      -1.388225     -7.478715      3.296801
  H      -5.936218     -8.125570      2.617922
  H      -4.939937     -7.720247      4.029833
  H      -4.307708     -7.326855      1.055098
  H      -3.488398     -8.481660      2.161273
  H      -2.438636     -4.463267     -0.252449
  H      -4.705715     -4.191661      0.306295
  H      -1.139421     -5.920107      1.553326
  H      -2.223018     -6.884284      0.507138
  C      -1.680812     -2.893107      1.926181
  C      -0.549267     -2.911251      1.051756
  C       0.475998     -2.012157      1.212180
  C       0.422466     -1.020655      2.224705
  C      -0.673490     -0.937340      3.047308
  C      -1.766692     -1.844522      2.930343
  C      -2.995605     -1.681199      3.623867
  O      -4.008055     -2.466505      3.497359
  C      -3.305484     -0.539642      4.539680
  F      -4.622888     -0.235292      4.462396
  S      -2.369265      0.204728      5.628822
  C      -7.036793     -5.903798      3.175553
  C      -7.814571     -6.971297      3.721695
  C      -9.169200     -6.850273      3.949987
  C      -9.866424     -5.665843      3.633624
  C      -9.165793     -4.614278      3.096072
  C      -7.763506     -4.688225      2.853485
  C      -7.119289     -3.560771      2.292100
  O      -5.860579     -3.391708      2.160745
  C      -7.909278     -2.384241      1.800847
  F      -8.783677     -2.741987      0.821955
  S      -7.755507     -0.869751      2.312547
  C      -2.782457     -3.925882      5.646494
  C      -1.525780     -3.627897      6.246536
  C      -1.422730     -2.854427      7.388319
  C      -2.563290     -2.342268      8.035513
  C      -3.801806     -2.623114      7.501218
  C      -3.940871     -3.385896      6.316377
  C      -5.247479     -3.684915      5.833219
  O      -5.517375     -4.156410      4.700010
  C      -6.474689     -3.538245      6.696388
  F      -7.321290     -2.631489      6.167245
  S      -6.825515     -4.441512      7.975436
  H      -0.489427     -3.675369      0.277993
  H       1.345467     -2.066285      0.554688
  H       1.243653     -0.312794      2.336190
  H      -0.721639     -0.160142      3.805675
  H      -7.324435     -7.890737      4.031865
  H      -9.702417     -7.687666      4.404015
  H     -10.934638     -5.580178      3.829358
  H      -9.689333     -3.684105      2.875452
  H      -0.607936     -3.956925      5.764559
  H      -0.429749     -2.622277      7.777118
  H      -2.467748     -1.729996      8.931166
  H      -4.700382     -2.229481      7.976911
  N      -4.247644     -4.971065      0.828129
  N      -5.673343     -3.035840     -1.081314
  H      -6.363370     -3.625661     -1.552846
  H      -5.058720     -2.671398     -1.813309
  H      -6.183074     -2.231909     -0.707896
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.398615677404
  N      -2.636712     -3.815767      1.815736
  C      -2.813191     -4.785332      0.734004
  C      -2.187615     -6.078821      1.244113
  N      -3.028111     -6.429019      2.431265
  C      -3.995021     -7.504032      2.081070
  C      -5.188141     -7.422740      2.992096
  N      -5.703337     -6.049360      2.979256
  Mo     -4.269432     -4.485068      2.906026
  N      -2.867395     -4.709142      4.522107
  C      -1.698423     -5.545822      4.245037
  C      -2.209780     -6.808117      3.602707
  H      -1.177717     -5.812571      5.174952
  H      -0.971971     -5.032989      3.590457
  H      -2.854395     -7.339215      4.314662
  H      -1.394804     -7.481947      3.293974
  H      -5.943131     -8.127672      2.614537
  H      -4.941643     -7.731816      4.024777
  H      -4.317298     -7.323663      1.051119
  H      -3.493052     -8.483309      2.149137
  H      -2.436365     -4.458997     -0.250496
  H      -4.700390     -4.176285      0.306002
  H      -1.144749     -5.927071      1.549546
  H      -2.230908     -6.886317      0.501640
  C      -1.679722     -2.896768      1.928231
  C      -0.546812     -2.910833      1.054569
  C       0.476328     -2.009758      1.218023
  C       0.421209     -1.019201      2.231518
  C      -0.676837     -0.936983      3.050914
  C      -1.768541     -1.845262      2.930105
  C      -3.001286     -1.678580      3.612293
  O      -4.011975     -2.463756      3.492846
  C      -3.318867     -0.524248      4.515497
  F      -4.624474     -0.194302      4.394481
  S      -2.398462      0.193576      5.632817
  C      -7.037179     -5.907623      3.186030
  C      -7.807462     -6.972163      3.748633
  C      -9.160691     -6.852840      3.984524
  C      -9.862405     -5.673491      3.659332
  C      -9.169545     -4.626193      3.104089
  C      -7.767988     -4.698412      2.853224
  C      -7.128283     -3.573952      2.278872
  O      -5.867768     -3.398128      2.165479
  C      -7.916994     -2.414776      1.752431
  F      -8.832319     -2.810420      0.827032
  S      -7.725660     -0.874003      2.169777
  C      -2.783334     -3.928719      5.644887
  C      -1.525860     -3.632100      6.244093
  C      -1.420720     -2.862282      7.387816
  C      -2.559985     -2.351702      8.038815
  C      -3.799314     -2.628858      7.504502
  C      -3.940585     -3.388284      6.317645
  C      -5.247126     -3.684395      5.834208
  O      -5.518069     -4.155438      4.701216
  C      -6.474741     -3.533669      6.697783
  F      -7.314129     -2.619957      6.168921
  S      -6.832885     -4.437637      7.973973
  H      -0.483529     -3.674275      0.280399
  H       1.347000     -2.062140      0.561909
  H       1.242749     -0.312167      2.345184
  H      -0.727956     -0.160050      3.809508
  H      -7.309509     -7.885513      4.064319
  H      -9.688829     -7.686372      4.451338
  H     -10.929354     -5.587341      3.862037
  H      -9.696034     -3.699401      2.877672
  H      -0.609635     -3.960927      5.758760
  H      -0.426961     -2.631655      7.775640
  H      -2.462190     -1.743678      8.937061
  H      -4.697504     -2.235906      7.981530
  N      -4.249078     -4.962057      0.825585
  N      -5.641987     -2.992837     -1.064217
  H      -6.359557     -3.546772     -1.537962
  H      -5.024190     -2.633111     -1.795790
  H      -6.117067     -2.179455     -0.665900
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.398836790707
  N      -2.630936     -3.818938      1.823515
  C      -2.813495     -4.780342      0.737394
  C      -2.193483     -6.079865      1.241044
  N      -3.033546     -6.431539      2.428287
  C      -4.001451     -7.505248      2.075752
  C      -5.193042     -7.425020      2.989070
  N      -5.703614     -6.050133      2.979996
  Mo     -4.276134     -4.484913      2.906402
  N      -2.868773     -4.715446      4.520538
  C      -1.701837     -5.552543      4.242116
  C      -2.215396     -6.813272      3.598793
  H      -1.179630     -5.821463      5.170737
  H      -0.975015     -5.041979      3.586006
  H      -2.860981     -7.345176      4.309174
  H      -1.399748     -7.486050      3.289230
  H      -5.951263     -8.126463      2.611670
  H      -4.944387     -7.738907      4.019851
  H      -4.326505     -7.318072      1.047684
  H      -3.499488     -8.484646      2.137439
  H      -2.432331     -4.450743     -0.244729
  H      -4.698113     -4.165368      0.303057
  H      -1.149966     -5.935540      1.548078
  H      -2.240100     -6.883194      0.494491
  C      -1.677821     -2.896874      1.935319
  C      -0.543260     -2.908499      1.062918
  C       0.477324     -2.004236      1.227026
  C       0.419977     -1.012734      2.239296
  C      -0.680364     -0.930939      3.055391
  C      -1.769827     -1.841328      2.933015
  C      -3.006672     -1.670382      3.604363
  O      -4.014298     -2.457926      3.497699
  C      -3.333037     -0.500654      4.488773
  F      -4.624065     -0.142721      4.318383
  S      -2.432730      0.190012      5.636312
  C      -7.037398     -5.905489      3.194532
  C      -7.800250     -6.965930      3.775682
  C      -9.151187     -6.847213      4.021398
  C      -9.856133     -5.671680      3.687841
  C      -9.170701     -4.630707      3.112888
  C      -7.770290     -4.702514      2.850147
  C      -7.134377     -3.581171      2.262055
  O      -5.871139     -3.399564      2.170746
  C      -7.917215     -2.439952      1.696951
  F      -8.888146     -2.869001      0.845263
  S      -7.670064     -0.876611      1.992803
  C      -2.782876     -3.934584      5.643063
  C      -1.525825     -3.636435      6.239965
  C      -1.420482     -2.871567      7.387254
  C      -2.558673     -2.367500      8.043521
  C      -3.799218     -2.643755      7.509652
  C      -3.940741     -3.397884      6.319634
  C      -5.247202     -3.690204      5.835944
  O      -5.522538     -4.152368      4.700268
  C      -6.472703     -3.544743      6.704979
  F      -7.306352     -2.615670      6.194053
  S      -6.834795     -4.469957      7.964716
  H      -0.475958     -3.673146      0.290321
  H       1.348800     -2.056087      0.571885
  H       1.241323     -0.305775      2.354258
  H      -0.735098     -0.154032      3.813911
  H      -7.292786     -7.872200      4.096353
  H      -9.674604     -7.675347      4.502751
  H     -10.921119     -5.582706      3.899747
  H      -9.698275     -3.706478      2.881323
  H      -0.611764     -3.963096      5.748893
  H      -0.426518     -2.640266      7.774374
  H      -2.459853     -1.764759      8.945188
  H      -4.698044     -2.255301      7.989350
  N      -4.249476     -4.952119      0.824945
  N      -5.619037     -2.971221     -1.057366
  H      -6.355526     -3.499705     -1.531162
  H      -5.006878     -2.605436     -1.790776
  H      -6.072569     -2.156571     -0.636071
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.399020415034
  N      -2.625470     -3.824969      1.829606
  C      -2.811910     -4.781060      0.740548
  C      -2.197431     -6.085465      1.239285
  N      -3.039228     -6.436499      2.425853
  C      -4.007982     -7.508305      2.070010
  C      -5.198273     -7.428678      2.984424
  N      -5.705528     -6.052830      2.977878
  Mo     -4.282787     -4.487477      2.904740
  N      -2.872562     -4.719077      4.519529
  C      -1.707471     -5.558686      4.241234
  C      -2.223159     -6.819321      3.597644
  H      -1.185347     -5.827794      5.169949
  H      -0.979524     -5.050779      3.584084
  H      -2.870944     -7.349780      4.307074
  H      -1.408087     -7.493231      3.288908
  H      -5.958997     -8.127467      2.607127
  H      -4.948673     -7.744856      4.014288
  H      -4.333374     -7.315314      1.042978
  H      -3.507179     -8.488459      2.126880
  H      -2.426111     -4.449968     -0.239431
  H      -4.689804     -4.155987      0.297633
  H      -1.153288     -5.948230      1.547317
  H      -2.247782     -6.885971      0.489976
  C      -1.676070     -2.899805      1.939564
  C      -0.539224     -2.910854      1.069474
  C       0.476494     -2.000529      1.230682
  C       0.413668     -1.003129      2.237147
  C      -0.688963     -0.921461      3.049778
  C      -1.773575     -1.838029      2.929504
  C      -3.013910     -1.664623      3.591732
  O      -4.017367     -2.456295      3.498939
  C      -3.348373     -0.480296      4.455643
  F      -4.621570     -0.092382      4.232526
  S      -2.472756      0.183205      5.635527
  C      -7.038856     -5.906064      3.200812
  C      -7.794068     -6.962915      3.798218
  C      -9.142431     -6.844503      4.055839
  C      -9.850599     -5.671805      3.718183
  C      -9.172671     -4.636368      3.124929
  C      -7.774625     -4.708255      2.847920
  C      -7.140269     -3.590122      2.249102
  O      -5.874679     -3.405146      2.176354
  C      -7.915356     -2.460096      1.657011
  F      -8.935220     -2.902112      0.871076
  S      -7.613358     -0.887938      1.848920
  C      -2.784745     -3.937010      5.640949
  C      -1.527728     -3.637685      6.235732
  C      -1.422464     -2.876359      7.385628
  C      -2.560125     -2.377615      8.045595
  C      -3.801520     -2.654610      7.512734
  C      -3.942908     -3.405053      6.320492
  C      -5.249168     -3.698232      5.838138
  O      -5.527645     -4.154212      4.700434
  C      -6.472091     -3.561663      6.712072
  F      -7.305031     -2.621882      6.219155
  S      -6.833882     -4.507204      7.956872
  H      -0.466039     -3.679868      0.301774
  H       1.349317     -2.052742      0.577317
  H       1.232242     -0.292718      2.350074
  H      -0.749520     -0.141119      3.804514
  H      -7.279382     -7.864136      4.121563
  H      -9.660726     -7.668203      4.550060
  H     -10.913035     -5.580142      3.941601
  H      -9.702688     -3.714612      2.891549
  H      -0.615030     -3.962588      5.740854
  H      -0.428505     -2.644289      7.772465
  H      -2.460905     -1.778138      8.949316
  H      -4.700789     -2.270639      7.995377
  N      -4.248390     -4.945838      0.823166
  N      -5.581906     -2.937367     -1.041476
  H      -6.338496     -3.427995     -1.524519
  H      -4.967695     -2.566370     -1.770748
  H      -6.006152     -2.121876     -0.591734
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.399181805829
  N      -2.620885     -3.821809      1.838203
  C      -2.808374     -4.775014      0.746564
  C      -2.197102     -6.084770      1.240725
  N      -3.041907     -6.438283      2.424012
  C      -4.013459     -7.505982      2.062628
  C      -5.204024     -7.422949      2.974881
  N      -5.708927     -6.046734      2.968539
  Mo     -4.287572     -4.480750      2.904068
  N      -2.876408     -4.726278      4.516754
  C      -1.712316     -5.567453      4.241196
  C      -2.229010     -6.825701      3.595964
  H      -1.191240     -5.833980      5.171170
  H      -0.983981     -5.060571      3.583351
  H      -2.880739     -7.355294      4.302518
  H      -1.415662     -7.501295      3.286630
  H      -5.966701     -8.119779      2.597905
  H      -4.955643     -7.737268      4.005599
  H      -4.334176     -7.307102      1.035222
  H      -3.517401     -8.488540      2.117486
  H      -2.415488     -4.445721     -0.231417
  H      -4.682983     -4.158260      0.285591
  H      -1.152338     -5.958208      1.550368
  H      -2.252740     -6.879800      0.485879
  C      -1.671278     -2.895876      1.951172
  C      -0.529822     -2.912750      1.087909
  C       0.480823     -1.995235      1.242544
  C       0.408937     -0.986679      2.237172
  C      -0.698039     -0.902202      3.044130
  C      -1.776635     -1.826726      2.929062
  C      -3.021205     -1.649884      3.585783
  O      -4.018855     -2.450179      3.512075
  C      -3.363355     -0.449592      4.418518
  F      -4.618344     -0.033757      4.141311
  S      -2.512109      0.202812      5.621495
  C      -7.041651     -5.896403      3.199497
  C      -7.789851     -6.951591      3.807757
  C      -9.134927     -6.833770      4.080170
  C      -9.844469     -5.660325      3.746602
  C      -9.172541     -4.628604      3.139937
  C      -7.778471     -4.700421      2.844420
  C      -7.141994     -3.582680      2.242342
  O      -5.872334     -3.400827      2.185502
  C      -7.902236     -2.448444      1.644706
  F      -8.979961     -2.870374      0.926354
  S      -7.527797     -0.880897      1.750740
  C      -2.786686     -3.941994      5.638736
  C      -1.530227     -3.638394      6.228972
  C      -1.427004     -2.881322      7.383093
  C      -2.564845     -2.393192      8.047572
  C      -3.807295     -2.675639      7.517310
  C      -3.946392     -3.420946      6.322046
  C      -5.253264     -3.716335      5.842717
  O      -5.538178     -4.154025      4.698894
  C      -6.468844     -3.607095      6.727957
  F      -7.309488     -2.651199      6.280233
  S      -6.818627     -4.601419      7.938500
  H      -0.448971     -3.690354      0.329708
  H       1.356025     -2.051778      0.592760
  H       1.223178     -0.270912      2.347128
  H      -0.766706     -0.115958      3.792174
  H      -7.269284     -7.850403      4.128216
  H      -9.648743     -7.654815      4.583249
  H     -10.903347     -5.565018      3.984746
  H      -9.705020     -3.707979      2.911480
  H      -0.618671     -3.958890      5.729120
  H      -0.433867     -2.646017      7.770223
  H      -2.467286     -1.796021      8.953120
  H      -4.707466     -2.300767      8.005780
  N      -4.242109     -4.939365      0.823297
  N      -5.558303     -2.964494     -1.054964
  H      -6.323949     -3.449218     -1.530356
  H      -4.961336     -2.587593     -1.796082
  H      -5.977797     -2.152799     -0.593293
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.399379157609
  N      -2.617917     -3.828826      1.839840
  C      -2.804977     -4.781529      0.745183
  C      -2.198228     -6.091641      1.239364
  N      -3.046046     -6.441845      2.420653
  C      -4.016949     -7.507811      2.055973
  C      -5.205850     -7.427560      2.969068
  N      -5.709904     -6.050813      2.966953
  Mo     -4.292162     -4.485099      2.899453
  N      -2.883458     -4.725413      4.515421
  C      -1.720141     -5.569672      4.241066
  C      -2.236643     -6.828176      3.595606
  H      -1.202233     -5.835605      5.172884
  H      -0.989610     -5.062975      3.585496
  H      -2.889947     -7.355450      4.302485
  H      -1.424660     -7.506382      3.288783
  H      -5.970332     -8.122197      2.591416
  H      -4.957318     -7.743593      3.999141
  H      -4.337163     -7.306933      1.028803
  H      -3.521399     -8.491032      2.107894
  H      -2.409164     -4.451573     -0.231128
  H      -4.673226     -4.149059      0.281770
  H      -1.153162     -5.966632      1.548599
  H      -2.255950     -6.887469      0.485349
  C      -1.668192     -2.903264      1.950390
  C      -0.523286     -2.922518      1.092149
  C       0.482981     -1.999961      1.244197
  C       0.403547     -0.982848      2.230094
  C      -0.706834     -0.896488      3.031938
  C      -1.780152     -1.828030      2.919371
  C      -3.027837     -1.649310      3.568457
  O      -4.023790     -2.450817      3.501003
  C      -3.373398     -0.438355      4.384786
  F      -4.603219      0.010211      4.055384
  S      -2.550119      0.187932      5.619767
  C      -7.042367     -5.902763      3.206562
  C      -7.781982     -6.956510      3.825169
  C      -9.126485     -6.842246      4.104836
  C      -9.842040     -5.674564      3.767082
  C      -9.178152     -4.643655      3.148533
  C      -7.786213     -4.711318      2.847376
  C      -7.150556     -3.595700      2.239529
  O      -5.880077     -3.412863      2.191390
  C      -7.906730     -2.467979      1.628822
  F      -9.021572     -2.885403      0.967396
  S      -7.494095     -0.905356      1.662829
  C      -2.791950     -3.942047      5.637705
  C      -1.533402     -3.642827      6.228831
  C      -1.428194     -2.887805      7.383714
  C      -2.565985     -2.397323      8.048552
  C      -3.808218     -2.675756      7.517969
  C      -3.949455     -3.419408      6.321565
  C      -5.256988     -3.715490      5.843492
  O      -5.540737     -4.155314      4.700389
  C      -6.472983     -3.604080      6.726467
  F      -7.310081     -2.644414      6.279598
  S      -6.826602     -4.598005      7.936128
  H      -0.436367     -3.705323      0.339896
  H       1.361353     -2.058324      0.598835
  H       1.214325     -0.262736      2.336901
  H      -0.782262     -0.103724      3.772544
  H      -7.258435     -7.852614      4.148562
  H      -9.634229     -7.662178      4.615846
  H     -10.899720     -5.581972      4.011628
  H      -9.718630     -3.728389      2.917671
  H      -0.621293     -3.964340      5.730761
  H      -0.434557     -2.656113      7.771584
  H      -2.467324     -1.801156      8.954723
  H      -4.706901     -2.299417      8.008109
  N      -4.242460     -4.937043      0.818601
  N      -5.521696     -2.909952     -1.028858
  H      -6.308053     -3.351591     -1.512575
  H      -4.916854     -2.534730     -1.764378
  H      -5.904992     -2.098725     -0.536023
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.399526944295
  N      -2.617417     -3.830491      1.839682
  C      -2.797724     -4.781724      0.741095
  C      -2.197175     -6.091924      1.234796
  N      -3.050267     -6.441658      2.411784
  C      -4.021897     -7.502875      2.041514
  C      -5.209933     -7.425663      2.954970
  N      -5.712554     -6.047701      2.960693
  Mo     -4.298353     -4.483955      2.890621
  N      -2.894733     -4.723148      4.508718
  C      -1.731372     -5.569819      4.236354
  C      -2.246277     -6.828144      3.589742
  H      -1.218203     -5.835062      5.170761
  H      -0.998105     -5.061490      3.585245
  H      -2.901060     -7.353657      4.296659
  H      -1.435676     -7.509353      3.286285
  H      -5.977186     -8.116247      2.575226
  H      -4.962315     -7.744806      3.984158
  H      -4.340368     -7.300432      1.014195
  H      -3.529418     -8.488205      2.091089
  H      -2.398154     -4.449004     -0.232201
  H      -4.660505     -4.136122      0.272418
  H      -1.152349     -5.967289      1.544949
  H      -2.256027     -6.887553      0.480421
  C      -1.663393     -2.908922      1.952390
  C      -0.510284     -2.934316      1.106709
  C       0.492445     -2.008056      1.260258
  C       0.400905     -0.981118      2.235002
  C      -0.717518     -0.890043      3.025395
  C      -1.785784     -1.827441      2.910760
  C      -3.038607     -1.645094      3.548843
  O      -4.032701     -2.448982      3.486629
  C      -3.388402     -0.421739      4.343183
  F      -4.584298      0.064044      3.951481
  S      -2.598272      0.182706      5.610034
  C      -7.044079     -5.903962      3.214100
  C      -7.770471     -6.957916      3.843716
  C      -9.113217     -6.848871      4.138238
  C      -9.836655     -5.686789      3.804594
  C      -9.185281     -4.653833      3.173158
  C      -7.798179     -4.716146      2.856781
  C      -7.163892     -3.603437      2.238611
  O      -5.891562     -3.424881      2.194289
  C      -7.911055     -2.486102      1.605363
  F      -9.062327     -2.892425      1.004000
  S      -7.451702     -0.934614      1.549953
  C      -2.800395     -3.943162      5.634210
  C      -1.538105     -3.648490      6.224496
  C      -1.428866     -2.900084      7.382856
  C      -2.566357     -2.411147      8.052451
  C      -3.808448     -2.683226      7.522100
  C      -3.953654     -3.420859      6.321896
  C      -5.263008     -3.715692      5.845734
  O      -5.545316     -4.154515      4.702652
  C      -6.478729     -3.602528      6.726800
  F      -7.308634     -2.634181      6.286076
  S      -6.836742     -4.601409      7.930793
  H      -0.415200     -3.723650      0.362217
  H       1.378083     -2.070181      0.625297
  H       1.208573     -0.257634      2.342402
  H      -0.802769     -0.088739      3.755753
  H      -7.243969     -7.852856      4.165990
  H      -9.611129     -7.669379      4.657940
  H     -10.891455     -5.598186      4.062877
  H      -9.737533     -3.744878      2.947623
  H      -0.624845     -3.967304      5.727021
  H      -0.434054     -2.673255      7.770263
  H      -2.466077     -1.820138      8.962059
  H      -4.704425     -2.307350      8.017623
  N      -4.235862     -4.927142      0.809782
  N      -5.482586     -2.881915     -1.007273
  H      -6.289672     -3.293011     -1.483806
  H      -4.882671     -2.509812     -1.748157
  H      -5.834455     -2.074909     -0.484972
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.399600669994
  N      -2.616443     -3.837154      1.837574
  C      -2.796455     -4.788483      0.738126
  C      -2.198627     -6.099346      1.233325
  N      -3.052493     -6.445961      2.409206
  C      -4.022982     -7.507036      2.037952
  C      -5.210719     -7.429101      2.949677
  N      -5.711859     -6.050557      2.956085
  Mo     -4.300348     -4.485339      2.882796
  N      -2.902039     -4.722385      4.505230
  C      -1.738291     -5.570785      4.235435
  C      -2.251931     -6.830223      3.590460
  H      -1.226688     -5.834119      5.171250
  H      -1.004210     -5.063784      3.584434
  H      -2.908867     -7.353345      4.297155
  H      -1.441157     -7.512930      3.290739
  H      -5.978806     -8.118884      2.570454
  H      -4.963455     -7.748333      3.978958
  H      -4.340058     -7.304515      1.010118
  H      -3.530381     -8.492253      2.087657
  H      -2.393001     -4.455383     -0.233575
  H      -4.652191     -4.134985      0.259818
  H      -1.153515     -5.977053      1.543398
  H      -2.258673     -6.895179      0.479278
  C      -1.660173     -2.916587      1.951648
  C      -0.501855     -2.947094      1.113664
  C       0.497996     -2.016595      1.265684
  C       0.398367     -0.981231      2.230099
  C      -0.725176     -0.885934      3.013082
  C      -1.788664     -1.828347      2.900834
  C      -3.044486     -1.642648      3.531212
  O      -4.035536     -2.449058      3.478085
  C      -3.401161     -0.405205      4.300153
  F      -4.570444      0.101125      3.858346
  S      -2.641724      0.190238      5.588782
  C      -7.042596     -5.908601      3.217545
  C      -7.760896     -6.963444      3.854289
  C      -9.101318     -6.857316      4.160439
  C      -9.828304     -5.696398      3.832807
  C      -9.184662     -4.662392      3.194404
  C      -7.801284     -4.722258      2.862917
  C      -7.170249     -3.608680      2.239453
  O      -5.895156     -3.434584      2.198089
  C      -7.912843     -2.489533      1.611173
  F      -9.099607     -2.874575      1.068238
  S      -7.418484     -0.949145      1.500655
  C      -2.808420     -3.941937      5.631310
  C      -1.546687     -3.644430      6.220280
  C      -1.438254     -2.900324      7.381713
  C      -2.576299     -2.417670      8.054249
  C      -3.818195     -2.690272      7.522783
  C      -3.961616     -3.423630      6.320167
  C      -5.271072     -3.718863      5.843203
  O      -5.552475     -4.153629      4.699041
  C      -6.486274     -3.610927      6.725768
  F      -7.309284     -2.629508      6.301608
  S      -6.850977     -4.629009      7.911634
  H      -0.399761     -3.742158      0.376317
  H       1.387823     -2.082647      0.637010
  H       1.203695     -0.254935      2.335981
  H      -0.817159     -0.078195      3.735748
  H      -7.230598     -7.857059      4.173863
  H      -9.592766     -7.678080      4.685789
  H     -10.880627     -5.608134      4.101314
  H      -9.742130     -3.755491      2.975555
  H      -0.632669     -3.958918      5.721263
  H      -0.443797     -2.672402      7.769358
  H      -2.476999     -1.830885      8.966588
  H      -4.715123     -2.319070      8.020382
  N      -4.240033     -4.929928      0.802951
  N      -5.445759     -2.838657     -0.998074
  H      -6.270808     -3.208632     -1.477116
  H      -4.838719     -2.463883     -1.731603
  H      -5.763269     -2.035223     -0.448863
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.399667390898
  N      -2.618463     -3.836953      1.831948
  C      -2.792818     -4.787872      0.733522
  C      -2.195876     -6.098258      1.230232
  N      -3.051919     -6.445048      2.404924
  C      -4.021907     -7.506037      2.032666
  C      -5.211340     -7.428514      2.942636
  N      -5.712335     -6.049383      2.951894
  Mo     -4.301704     -4.483467      2.874674
  N      -2.905681     -4.718720      4.497661
  C      -1.740959     -5.566413      4.230810
  C      -2.253383     -6.827513      3.587605
  H      -1.230075     -5.828497      5.167441
  H      -1.006291     -5.060192      3.580024
  H      -2.910989     -7.350188      4.293973
  H      -1.441240     -7.509981      3.290765
  H      -5.979087     -8.117220      2.561149
  H      -4.965650     -7.750390      3.971492
  H      -4.338004     -7.304282      1.004351
  H      -3.529246     -8.491129      2.083463
  H      -2.388269     -4.452964     -0.237178
  H      -4.644958     -4.132934      0.252794
  H      -1.151618     -5.974572      1.542844
  H      -2.252810     -6.894420      0.476377
  C      -1.658483     -2.920315      1.952414
  C      -0.495554     -2.954868      1.121710
  C       0.506741     -2.027524      1.280213
  C       0.404420     -0.992554      2.243971
  C      -0.724117     -0.893017      3.019797
  C      -1.789848     -1.831398      2.900686
  C      -3.049062     -1.642260      3.523925
  O      -4.040074     -2.448891      3.469458
  C      -3.408607     -0.401557      4.286392
  F      -4.570812      0.109272      3.831504
  S      -2.657405      0.193685      5.579754
  C      -7.042892     -5.910366      3.217608
  C      -7.757834     -6.967764      3.854113
  C      -9.097110     -6.863472      4.166649
  C      -9.825502     -5.701830      3.846300
  C      -9.185116     -4.665467      3.208123
  C      -7.803671     -4.723822      2.869464
  C      -7.176820     -3.608984      2.243005
  O      -5.900210     -3.438919      2.194653
  C      -7.921933     -2.486150      1.629502
  F      -9.122107     -2.861699      1.111031
  S      -7.422296     -0.946198      1.515988
  C      -2.812493     -3.937599      5.624327
  C      -1.551008     -3.636573      6.210807
  C      -1.441797     -2.894183      7.373621
  C      -2.579236     -2.415962      8.049656
  C      -3.821517     -2.689894      7.518942
  C      -3.965173     -3.421923      6.315755
  C      -5.275441     -3.716902      5.839394
  O      -5.556588     -4.151589      4.695965
  C      -6.490509     -3.606517      6.723167
  F      -7.305673     -2.616324      6.305019
  S      -6.861683     -4.630118      7.902097
  H      -0.391848     -3.750117      0.384752
  H       1.400543     -2.096298      0.657525
  H       1.211894     -0.269454      2.355415
  H      -0.817360     -0.084273      3.741040
  H      -7.226614     -7.862191      4.169393
  H      -9.585314     -7.686463      4.691505
  H     -10.876714     -5.614112      4.119468
  H      -9.744339     -3.758157      2.995071
  H      -0.636759     -3.947551      5.709788
  H      -0.446944     -2.664578      7.759302
  H      -2.479893     -1.832261      8.964086
  H      -4.718711     -2.321556      8.018202
  N      -4.233677     -4.928652      0.796029
  N      -5.432449     -2.839076     -0.999227
  H      -6.268054     -3.204378     -1.462694
  H      -4.832366     -2.469767     -1.741032
  H      -5.737063     -2.034371     -0.444329
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.399743071396
  N      -2.619138     -3.836626      1.826461
  C      -2.790616     -4.784077      0.727017
  C      -2.194807     -6.095943      1.223007
  N      -3.052712     -6.444479      2.395753
  C      -4.021832     -7.505039      2.020074
  C      -5.212111     -7.430176      2.929891
  N      -5.709826     -6.049237      2.947567
  Mo     -4.306054     -4.481342      2.862657
  N      -2.911839     -4.717679      4.486107
  C      -1.747327     -5.565641      4.224148
  C      -2.258180     -6.826630      3.580185
  H      -1.238504     -5.828992      5.161694
  H      -1.009658     -5.061999      3.574799
  H      -2.918105     -7.350115      4.283679
  H      -1.443003     -7.507415      3.287410
  H      -5.981619     -8.114415      2.544292
  H      -4.967294     -7.760228      3.956373
  H      -4.338905     -7.299391      0.992733
  H      -3.528610     -8.489844      2.067573
  H      -2.383813     -4.446182     -0.242075
  H      -4.639813     -4.126268      0.245789
  H      -1.151414     -5.972675      1.539118
  H      -2.249072     -6.891047      0.468081
  C      -1.655925     -2.924535      1.956753
  C      -0.486237     -2.961771      1.136317
  C       0.518222     -2.037925      1.305394
  C       0.411370     -1.004494      2.269600
  C      -0.724987     -0.900710      3.033925
  C      -1.792754     -1.834089      2.902862
  C      -3.058796     -1.639083      3.509602
  O      -4.049596     -2.445171      3.454348
  C      -3.425798     -0.389854      4.257673
  F      -4.568001      0.133087      3.769861
  S      -2.701469      0.192150      5.570930
  C      -7.040519     -5.911913      3.223350
  C      -7.745833     -6.969071      3.871334
  C      -9.081207     -6.866288      4.200495
  C      -9.813437     -5.705529      3.886553
  C      -9.182784     -4.671352      3.235222
  C      -7.805863     -4.729400      2.877110
  C      -7.187140     -3.616149      2.235701
  O      -5.908721     -3.448586      2.185397
  C      -7.929564     -2.500868      1.612837
  F      -9.144796     -2.870111      1.125848
  S      -7.415022     -0.967495      1.451126
  C      -2.818869     -3.935952      5.613618
  C      -1.558144     -3.635133      6.199119
  C      -1.447370     -2.897058      7.364951
  C      -2.582825     -2.422517      8.045043
  C      -3.826233     -2.694030      7.513767
  C      -3.970974     -3.421604      6.308235
  C      -5.282148     -3.710735      5.830849
  O      -5.564620     -4.143870      4.688203
  C      -6.497415     -3.593355      6.716304
  F      -7.290951     -2.578623      6.315982
  S      -6.887846     -4.631277      7.875778
  H      -0.379347     -3.756369      0.399024
  H       1.417528     -2.108878      0.690934
  H       1.221587     -0.285985      2.390315
  H      -0.821856     -0.092213      3.755199
  H      -7.207394     -7.860412      4.182547
  H      -9.561405     -7.688470      4.733841
  H     -10.860755     -5.615410      4.173785
  H      -9.743520     -3.763997      3.028397
  H      -0.645027     -3.944539      5.694789
  H      -0.451684     -2.668415      7.749232
  H      -2.482401     -1.844360      8.962889
  H      -4.723660     -2.327987      8.014361
  N      -4.230261     -4.924542      0.787153
  N      -5.413329     -2.824623     -0.985826
  H      -6.271160     -3.171414     -1.421263
  H      -4.828912     -2.462453     -1.743272
  H      -5.687595     -2.021070     -0.413155
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.399758618660
  N      -2.625835     -3.832522      1.817695
  C      -2.794681     -4.783399      0.720384
  C      -2.192161     -6.092356      1.219189
  N      -3.048497     -6.442640      2.391573
  C      -4.016455     -7.504158      2.016854
  C      -5.206895     -7.429932      2.926758
  N      -5.703629     -6.048341      2.949564
  Mo     -4.304149     -4.478036      2.854961
  N      -2.914032     -4.712106      4.478939
  C      -1.747998     -5.559522      4.221068
  C      -2.255232     -6.822142      3.576955
  H      -1.240675     -5.822031      5.159601
  H      -1.008806     -5.056670      3.572760
  H      -2.915156     -7.347074      4.279324
  H      -1.436841     -7.500425      3.287071
  H      -5.976714     -8.112415      2.538600
  H      -4.962832     -7.763882      3.952136
  H      -4.334356     -7.299525      0.989646
  H      -3.522769     -8.488705      2.065263
  H      -2.390325     -4.444995     -0.249729
  H      -4.648850     -4.134598      0.239043
  H      -1.149591     -5.963891      1.536190
  H      -2.242323     -6.888800      0.465421
  C      -1.656459     -2.927430      1.956628
  C      -0.483692     -2.968639      1.141781
  C       0.525697     -2.051316      1.318800
  C       0.419422     -1.020865      2.285892
  C      -0.720456     -0.913037      3.044896
  C      -1.792388     -1.839619      2.905897
  C      -3.060105     -1.641032      3.508464
  O      -4.054503     -2.443271      3.441296
  C      -3.425109     -0.394408      4.260900
  F      -4.573307      0.125576      3.783452
  S      -2.692789      0.190518      5.569062
  C      -7.035647     -5.913234      3.225413
  C      -7.740752     -6.973283      3.868706
  C      -9.076737     -6.872926      4.197592
  C      -9.809998     -5.711929      3.887584
  C      -9.179113     -4.674753      3.240956
  C      -7.801653     -4.730194      2.885104
  C      -7.188141     -3.614176      2.242556
  O      -5.909861     -3.452391      2.173387
  C      -7.935438     -2.497973      1.629596
  F      -9.134712     -2.876039      1.110256
  S      -7.440727     -0.954258      1.510297
  C      -2.821952     -3.930189      5.607445
  C      -1.561590     -3.629645      6.192902
  C      -1.449915     -2.892334      7.359292
  C      -2.584386     -2.418741      8.040834
  C      -3.828245     -2.689988      7.509710
  C      -3.973424     -3.415361      6.303171
  C      -5.285215     -3.699371      5.824269
  O      -5.568335     -4.133228      4.683123
  C      -6.501493     -3.570397      6.708668
  F      -7.266794     -2.527268      6.327702
  S      -6.917959     -4.621511      7.846330
  H      -0.379228     -3.760677      0.401341
  H       1.427480     -2.124524      0.708286
  H       1.232943     -0.307163      2.412924
  H      -0.815924     -0.106726      3.769044
  H      -7.202098     -7.866087      4.175302
  H      -9.556371     -7.698649      4.725934
  H     -10.858009     -5.623661      4.172863
  H      -9.739491     -3.766607      3.035009
  H      -0.648700     -3.938282      5.687783
  H      -0.453658     -2.663685      7.742100
  H      -2.483625     -1.841697      8.959237
  H      -4.725785     -2.324498      8.010646
  N      -4.235927     -4.931950      0.782830
  N      -5.423731     -2.830700     -0.982197
  H      -6.286078     -3.188027     -1.399917
  H      -4.850198     -2.469283     -1.747673
  H      -5.696718     -2.026795     -0.409373
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.399821184927
  N      -2.626669     -3.832324      1.816348
  C      -2.795255     -4.781025      0.717483
  C      -2.193721     -6.091350      1.214577
  N      -3.051464     -6.441971      2.386668
  C      -4.019245     -7.503427      2.010727
  C      -5.208113     -7.431877      2.923206
  N      -5.703365     -6.050267      2.951348
  Mo     -4.309517     -4.478051      2.850503
  N      -2.916008     -4.709305      4.474178
  C      -1.751048     -5.558219      4.216867
  C      -2.258718     -6.821374      3.572362
  H      -1.244193     -5.820717      5.155586
  H      -1.010408     -5.057196      3.568484
  H      -2.918997     -7.346412      4.274287
  H      -1.439984     -7.499308      3.282610
  H      -5.979777     -8.111899      2.533961
  H      -4.962840     -7.769527      3.947044
  H      -4.338589     -7.295699      0.984605
  H      -3.524849     -8.487783      2.055713
  H      -2.390331     -4.441666     -0.251943
  H      -4.646325     -4.127805      0.236063
  H      -1.151285     -5.963933      1.532221
  H      -2.243859     -6.887499      0.460412
  C      -1.655832     -2.930423      1.961030
  C      -0.480289     -2.972003      1.150124
  C       0.531181     -2.058657      1.334442
  C       0.425452     -1.031859      2.305933
  C      -0.717498     -0.922478      3.059899
  C      -1.792448     -1.844409      2.911742
  C      -3.064243     -1.641076      3.503930
  O      -4.060074     -2.440178      3.434435
  C      -3.432892     -0.387735      4.244565
  F      -4.571806      0.135039      3.749760
  S      -2.711199      0.199534      5.557017
  C      -7.035315     -5.915408      3.231533
  C      -7.735234     -6.973447      3.882953
  C      -9.070434     -6.874756      4.215532
  C      -9.807493     -5.717377      3.900026
  C      -9.181245     -4.683027      3.244402
  C      -7.804527     -4.737127      2.885721
  C      -7.193683     -3.623060      2.237767
  O      -5.914905     -3.459024      2.171591
  C      -7.941054     -2.512388      1.617162
  F      -9.159194     -2.885135      1.138020
  S      -7.429149     -0.978919      1.443606
  C      -2.822594     -3.926448      5.602208
  C      -1.561402     -3.624312      6.185683
  C      -1.448902     -2.887707      7.352489
  C      -2.582865     -2.416832      8.036579
  C      -3.827147     -2.689173      7.507168
  C      -3.973528     -3.413385      6.300070
  C      -5.286022     -3.697705      5.823714
  O      -5.572515     -4.130064      4.682992
  C      -6.499710     -3.568361      6.711315
  F      -7.253522     -2.509968      6.348453
  S      -6.927271     -4.632533      7.832331
  H      -0.375455     -3.761312      0.406810
  H       1.434701     -2.132591      0.726563
  H       1.241753     -0.322714      2.440131
  H      -0.813147     -0.119186      3.787261
  H      -7.191853     -7.862930      4.191250
  H      -9.546750     -7.698637      4.749660
  H     -10.854840     -5.629591      4.187839
  H      -9.743963     -3.777731      3.032353
  H      -0.649609     -3.931773      5.678092
  H      -0.452316     -2.658266      7.734018
  H      -2.481477     -1.840264      8.955239
  H      -4.724594     -2.326174      8.010304
  N      -4.235247     -4.928486      0.777091
  N      -5.414693     -2.811465     -0.978163
  H      -6.286569     -3.157867     -1.385678
  H      -4.851363     -2.450758     -1.751326
  H      -5.672354     -2.011107     -0.393575
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.399863176976
  N      -2.622720     -3.833708      1.815720
  C      -2.790927     -4.780421      0.716037
  C      -2.192944     -6.093119      1.211835
  N      -3.053156     -6.444219      2.382725
  C      -4.021291     -7.504728      2.005118
  C      -5.209290     -7.433727      2.918641
  N      -5.703409     -6.052125      2.948732
  Mo     -4.310997     -4.480737      2.847527
  N      -2.919547     -4.711227      4.473146
  C      -1.755636     -5.562857      4.217073
  C      -2.262820     -6.824870      3.570127
  H      -1.252008     -5.826378      5.157246
  H      -1.012210     -5.062663      3.571156
  H      -2.924587     -7.349787      4.270706
  H      -1.444188     -7.503165      3.281078
  H      -5.982389     -8.112318      2.529386
  H      -4.963362     -7.772384      3.942013
  H      -4.339768     -7.294251      0.979293
  H      -3.527178     -8.489379      2.048204
  H      -2.383501     -4.441924     -0.252596
  H      -4.639118     -4.123963      0.233758
  H      -1.150388     -5.969219      1.530121
  H      -2.244859     -6.888081      0.456422
  C      -1.654142     -2.930049      1.962256
  C      -0.476614     -2.969981      1.153322
  C       0.532739     -2.055009      1.339540
  C       0.423709     -1.027917      2.310874
  C      -0.720334     -0.920436      3.062933
  C      -1.793732     -1.844323      2.912700
  C      -3.067582     -1.641957      3.500453
  O      -4.062321     -2.441629      3.428489
  C      -3.440287     -0.389142      4.238653
  F      -4.577099      0.133010      3.738295
  S      -2.726862      0.197253      5.556080
  C      -7.034028     -5.916278      3.234305
  C      -7.729367     -6.971409      3.894517
  C      -9.062334     -6.871328      4.234931
  C      -9.801268     -5.715075      3.919329
  C      -9.179245     -4.683636      3.255079
  C      -7.805104     -4.739947      2.886471
  C      -7.195461     -3.628204      2.233383
  O      -5.917356     -3.461460      2.165903
  C      -7.945438     -2.518489      1.611989
  F      -9.167467     -2.891923      1.141964
  S      -7.433758     -0.986671      1.429687
  C      -2.825549     -3.928253      5.600682
  C      -1.563926     -3.628473      6.184732
  C      -1.451253     -2.890932      7.350781
  C      -2.585188     -2.417735      8.033310
  C      -3.829483     -2.688601      7.503250
  C      -3.975912     -3.413020      6.296456
  C      -5.288390     -3.696852      5.820004
  O      -5.575071     -4.129983      4.679196
  C      -6.501172     -3.565380      6.706353
  F      -7.241587     -2.491520      6.359389
  S      -6.944865     -4.639585      7.811596
  H      -0.368388     -3.759130      0.410385
  H       1.437431     -2.128080      0.733267
  H       1.238477     -0.317249      2.446309
  H      -0.818937     -0.118032      3.790959
  H      -7.183171     -7.859310      4.202863
  H      -9.535429     -7.692488      4.776086
  H     -10.846435     -5.625939      4.214466
  H      -9.743112     -3.779406      3.042859
  H      -0.652546     -3.938575      5.678016
  H      -0.454749     -2.663110      7.733468
  H      -2.483328     -1.840021      8.950925
  H      -4.726843     -2.324463      8.005902
  N      -4.231110     -4.926210      0.772142
  N      -5.402640     -2.802531     -0.982926
  H      -6.281621     -3.137550     -1.384868
  H      -4.842726     -2.447319     -1.761111
  H      -5.642528     -2.000288     -0.393744
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.399902820811
  N      -2.622700     -3.830941      1.810822
  C      -2.789733     -4.777607      0.710574
  C      -2.192001     -6.090496      1.206008
  N      -3.052612     -6.442245      2.375945
  C      -4.019894     -7.503712      1.999145
  C      -5.206335     -7.434109      2.914599
  N      -5.700377     -6.052721      2.947662
  Mo     -4.313420     -4.479658      2.839601
  N      -2.923455     -4.707196      4.466613
  C      -1.758446     -5.558070      4.211655
  C      -2.262371     -6.820811      3.564212
  H      -1.256718     -5.820369      5.153184
  H      -1.014125     -5.057076      3.567407
  H      -2.923121     -7.347143      4.264639
  H      -1.442075     -7.497191      3.275625
  H      -5.980542     -8.111871      2.526005
  H      -4.958606     -7.773747      3.937166
  H      -4.339199     -7.292973      0.973631
  H      -3.524581     -8.487825      2.041508
  H      -2.381598     -4.439689     -0.257905
  H      -4.639449     -4.123824      0.227001
  H      -1.149659     -5.967709      1.525302
  H      -2.243970     -6.884442      0.449495
  C      -1.652010     -2.931344      1.963904
  C      -0.472360     -2.972003      1.157844
  C       0.539948     -2.062253      1.351787
  C       0.432045     -1.039734      2.328300
  C      -0.713935     -0.930847      3.076968
  C      -1.791402     -1.849164      2.918180
  C      -3.068958     -1.642580      3.497802
  O      -4.067142     -2.437518      3.414445
  C      -3.441831     -0.390334      4.235535
  F      -4.577186      0.133143      3.733044
  S      -2.731827      0.197111      5.554953
  C      -7.030203     -5.917305      3.238646
  C      -7.719661     -6.969868      3.908254
  C      -9.050663     -6.869717      4.256195
  C      -9.793233     -5.716435      3.938723
  C      -9.176864     -4.687329      3.265489
  C      -7.804751     -4.743640      2.888933
  C      -7.199042     -3.633602      2.229479
  O      -5.921954     -3.463955      2.154273
  C      -7.954690     -2.526172      1.609044
  F      -9.178594     -2.904119      1.145718
  S      -7.448539     -0.994048      1.422552
  C      -2.830037     -3.925085      5.595099
  C      -1.568455     -3.627756      6.181810
  C      -1.457156     -2.893605      7.350097
  C      -2.592221     -2.422150      8.032748
  C      -3.835526     -2.689980      7.499696
  C      -3.980565     -3.409562      6.289832
  C      -5.293367     -3.689071      5.811577
  O      -5.581145     -4.120051      4.670314
  C      -6.505493     -3.552495      6.696763
  F      -7.213760     -2.445964      6.385252
  S      -6.982541     -4.649035      7.765404
  H      -0.364990     -3.757503      0.410891
  H       1.446157     -2.136226      0.747891
  H       1.249233     -0.333055      2.469966
  H      -0.811988     -0.131931      3.808729
  H      -7.169736     -7.855036      4.217841
  H      -9.519471     -7.688210      4.805095
  H     -10.836673     -5.627774      4.240021
  H      -9.743444     -3.785318      3.051577
  H      -0.656584     -3.937617      5.675883
  H      -0.461163     -2.667775      7.735223
  H      -2.491333     -1.847472      8.952531
  H      -4.733402     -2.327457      8.002903
  N      -4.230257     -4.925365      0.765434
  N      -5.402031     -2.800103     -0.988593
  H      -6.287856     -3.136622     -1.373523
  H      -4.857313     -2.447455     -1.778728
  H      -5.630739     -1.997071     -0.396326
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.399925124184
  N      -2.622691     -3.831511      1.805896
  C      -2.788664     -4.778574      0.706169
  C      -2.191949     -6.091537      1.201748
  N      -3.052500     -6.442575      2.371742
  C      -4.018963     -7.505278      1.996518
  C      -5.204152     -7.436113      2.913508
  N      -5.698340     -6.054732      2.946891
  Mo     -4.314215     -4.480658      2.833005
  N      -2.926506     -4.703913      4.461976
  C      -1.760339     -5.554341      4.207602
  C      -2.262312     -6.818469      3.561107
  H      -1.259315     -5.815273      5.149870
  H      -1.016100     -5.052989      3.563764
  H      -2.922355     -7.344915      4.262098
  H      -1.441134     -7.494155      3.273442
  H      -5.978906     -8.114267      2.526835
  H      -4.954422     -7.775075      3.935767
  H      -4.339351     -7.295900      0.971011
  H      -3.522645     -8.488843      2.039312
  H      -2.379843     -4.441142     -0.262227
  H      -4.637848     -4.123641      0.222682
  H      -1.149356     -5.969694      1.520794
  H      -2.244711     -6.884993      0.444843
  C      -1.650743     -2.933806      1.962240
  C      -0.469491     -2.975215      1.158499
  C       0.544987     -2.069009      1.357775
  C       0.437617     -1.049670      2.337628
  C      -0.709994     -0.939494      3.083620
  C      -1.790188     -1.853556      2.918807
  C      -3.069782     -1.644225      3.493262
  O      -4.069289     -2.436971      3.403262
  C      -3.443517     -0.392254      4.230748
  F      -4.581638      0.127730      3.730518
  S      -2.732374      0.201758      5.546980
  C      -7.027333     -5.919367      3.242197
  C      -7.713617     -6.971422      3.915730
  C      -9.043425     -6.871325      4.268338
  C      -9.787876     -5.719374      3.951003
  C      -9.174926     -4.690878      3.273690
  C      -7.803895     -4.746395      2.893050
  C      -7.201261     -3.637383      2.229205
  O      -5.924801     -3.467427      2.144765
  C      -7.961020     -2.530803      1.611323
  F      -9.182724     -2.912961      1.145299
  S      -7.461136     -0.996468      1.430934
  C      -2.834153     -3.921832      5.590563
  C      -1.573028     -3.623328      6.178342
  C      -1.463375     -2.890508      7.347463
  C      -2.599616     -2.421280      8.030218
  C      -3.841997     -2.688908      7.495449
  C      -3.985128     -3.406400      6.283933
  C      -5.297618     -3.684376      5.804433
  O      -5.585476     -4.113267      4.662630
  C      -6.509598     -3.544813      6.689385
  F      -7.190874     -2.412900      6.408955
  S      -7.013266     -4.659942      7.725746
  H      -0.362484     -3.758756      0.409423
  H       1.452544     -2.143780      0.756015
  H       1.256589     -0.345982      2.483927
  H      -0.807731     -0.142587      3.817624
  H      -7.162135     -7.855758      4.224822
  H      -9.509925     -7.688832      4.820687
  H     -10.830479     -5.631577      4.255476
  H      -9.743632     -3.790086      3.059990
  H      -0.660292     -3.931072      5.672723
  H      -0.467948     -2.663713      7.733453
  H      -2.499879     -1.848472      8.951304
  H      -4.740498     -2.327600      7.998597
  N      -4.229789     -4.926525      0.760072
  N      -5.396093     -2.789002     -0.981916
  H      -6.288207     -3.120158     -1.356596
  H      -4.860495     -2.434169     -1.777382
  H      -5.612068     -1.987161     -0.383193
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.399943500865
  N      -2.621788     -3.829813      1.803394
  C      -2.787112     -4.776668      0.703178
  C      -2.191375     -6.089791      1.198869
  N      -3.051304     -6.440765      2.368664
  C      -4.017324     -7.504426      1.994910
  C      -5.201411     -7.435714      2.913581
  N      -5.696051     -6.054225      2.946911
  Mo     -4.314135     -4.479483      2.828881
  N      -2.928128     -4.702424      4.458334
  C      -1.760586     -5.551225      4.204359
  C      -2.260804     -6.815341      3.558203
  H      -1.260065     -5.811714      5.147033
  H      -1.016853     -5.048372      3.561421
  H      -2.920193     -7.342626      4.259153
  H      -1.438923     -7.490272      3.270760
  H      -5.976758     -8.114446      2.529360
  H      -4.949271     -7.773839      3.935499
  H      -4.339099     -7.296228      0.969558
  H      -3.520142     -8.487539      2.037632
  H      -2.377252     -4.439250     -0.264870
  H      -4.638663     -4.124873      0.217904
  H      -1.148428     -5.969489      1.517610
  H      -2.245472     -6.882051      0.440874
  C      -1.648552     -2.933759      1.962004
  C      -0.466647     -2.975884      1.159533
  C       0.549922     -2.072660      1.362553
  C       0.443405     -1.055923      2.344859
  C      -0.705355     -0.944365      3.089108
  C      -1.787775     -1.854884      2.920333
  C      -3.068862     -1.643161      3.491357
  O      -4.069907     -2.433834      3.395581
  C      -3.442136     -0.392247      4.230239
  F      -4.582313      0.126447      3.732429
  S      -2.731730      0.203672      5.546344
  C      -7.024389     -5.918573      3.245916
  C      -7.708436     -6.969579      3.923368
  C      -9.037562     -6.869175      4.278931
  C      -9.783193     -5.718598      3.959932
  C      -9.172603     -4.691240      3.278742
  C      -7.802274     -4.746237      2.896081
  C      -7.202433     -3.638590      2.227532
  O      -5.926635     -3.467258      2.136626
  C      -7.966515     -2.534838      1.609266
  F      -9.186869     -2.922354      1.144465
  S      -7.472624     -0.998868      1.428442
  C      -2.837030     -3.921423      5.587759
  C      -1.576730     -3.624216      6.178108
  C      -1.468711     -2.894014      7.348914
  C      -2.605872     -2.426287      8.031580
  C      -3.847396     -2.692041      7.494253
  C      -3.988695     -3.405906      6.280085
  C      -5.301090     -3.679645      5.798271
  O      -5.589104     -4.103308      4.654739
  C      -6.513023     -3.538866      6.683742
  F      -7.164111     -2.380502      6.441496
  S      -7.044604     -4.675066      7.682217
  H      -0.360584     -3.757774      0.408588
  H       1.458151     -2.147968      0.761894
  H       1.263909     -0.354708      2.494545
  H      -0.802370     -0.148872      3.824799
  H      -7.156066     -7.852945      4.233496
  H      -9.502655     -7.685258      4.834553
  H     -10.825390     -5.631243      4.266003
  H      -9.743285     -3.791716      3.064317
  H      -0.662972     -3.930572      5.673417
  H      -0.473865     -2.667696      7.736671
  H      -2.507142     -1.856547      8.954733
  H      -4.746248     -2.331068      7.997033
  N      -4.228281     -4.925528      0.756595
  N      -5.398282     -2.791903     -0.985764
  H      -6.294574     -3.128088     -1.345707
  H      -4.877575     -2.434261     -1.789921
  H      -5.611481     -1.989982     -0.385905
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.399963189946
  N      -2.620695     -3.831152      1.798486
  C      -2.784909     -4.778089      0.698306
  C      -2.190860     -6.091477      1.194461
  N      -3.050668     -6.440417      2.364498
  C      -4.015704     -7.505814      1.993220
  C      -5.198349     -7.437663      2.914012
  N      -5.693622     -6.056149      2.946384
  Mo     -4.315395     -4.480009      2.820083
  N      -2.931962     -4.697798      4.451913
  C      -1.762272     -5.544952      4.199342
  C      -2.260493     -6.811031      3.555622
  H      -1.261808     -5.803249      5.142667
  H      -1.019455     -5.041409      3.556203
  H      -2.919587     -7.337709      4.257219
  H      -1.437849     -7.485930      3.270141
  H      -5.974312     -8.117519      2.533337
  H      -4.943320     -7.773979      3.935729
  H      -4.339234     -7.299758      0.967940
  H      -3.517388     -8.488333      2.036214
  H      -2.373623     -4.440523     -0.269149
  H      -4.635845     -4.126440      0.207955
  H      -1.147293     -5.973352      1.512261
  H      -2.247121     -6.882900      0.435811
  C      -1.645870     -2.937191      1.960025
  C      -0.462084     -2.981071      1.160899
  C       0.556950     -2.081511      1.369243
  C       0.450565     -1.067279      2.353809
  C      -0.700796     -0.952967      3.093933
  C      -1.785824     -1.858766      2.918978
  C      -3.069520     -1.642811      3.482597
  O      -4.071585     -2.431210      3.381275
  C      -3.443900     -0.390492      4.218576
  F      -4.583540      0.126887      3.717153
  S      -2.738622      0.209516      5.535516
  C      -7.021034     -5.920548      3.250422
  C      -7.701007     -6.969848      3.934547
  C      -9.028588     -6.869082      4.296252
  C      -9.775849     -5.719884      3.976466
  C      -9.169337     -4.694518      3.288658
  C      -7.801069     -4.749550      2.899569
  C      -7.205418     -3.644073      2.223600
  O      -5.929852     -3.472062      2.123608
  C      -7.973865     -2.543104      1.606317
  F      -9.195421     -2.932854      1.147611
  S      -7.483063     -1.006287      1.420785
  C      -2.842794     -3.917029      5.581343
  C      -1.583862     -3.618215      6.173613
  C      -1.478570     -2.891312      7.346601
  C      -2.617235     -2.429246      8.030836
  C      -3.857640     -2.695872      7.491393
  C      -3.995748     -3.404519      6.273422
  C      -5.307614     -3.674988      5.789167
  O      -5.595896     -4.089261      4.642658
  C      -6.518062     -3.536517      6.678254
  F      -7.110245     -2.332695      6.519113
  S      -7.101781     -4.712269      7.597861
  H      -0.356418     -3.761692      0.408560
  H       1.466809     -2.158064      0.771246
  H       1.273144     -0.369633      2.508757
  H      -0.797544     -0.158507      3.830804
  H      -7.146978     -7.851779      4.245717
  H      -9.490903     -7.683170      4.857036
  H     -10.816755     -5.632225      4.286921
  H      -9.742833     -3.796556      3.074979
  H      -0.668579     -3.920475      5.669105
  H      -0.484649     -2.663021      7.735617
  H      -2.520359     -1.863848      8.956879
  H      -4.757425     -2.338124      7.994903
  N      -4.226229     -4.926228      0.749947
  N      -5.388632     -2.778838     -0.977698
  H      -6.295761     -3.107748     -1.317102
  H      -4.890148     -2.411645     -1.791728
  H      -5.586498     -1.982052     -0.365327
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.399976373033
  N      -2.619840     -3.831806      1.800692
  C      -2.785064     -4.778870      0.700874
  C      -2.190768     -6.092104      1.197621
  N      -3.050615     -6.440425      2.368367
  C      -4.016004     -7.505849      1.997403
  C      -5.198997     -7.437311      2.917926
  N      -5.695025     -6.056124      2.948422
  Mo     -4.313999     -4.480832      2.824664
  N      -2.929303     -4.699374      4.455905
  C      -1.760245     -5.546912      4.202592
  C      -2.259939     -6.812270      3.558841
  H      -1.259004     -5.806025      5.145259
  H      -1.017690     -5.043582      3.558891
  H      -2.919306     -7.338416      4.260581
  H      -1.438282     -7.488053      3.272634
  H      -5.974299     -8.117976      2.537235
  H      -4.944528     -7.772725      3.940094
  H      -4.339445     -7.299908      0.972092
  H      -3.517716     -8.488392      2.040506
  H      -2.374806     -4.441636     -0.267060
  H      -4.636542     -4.128441      0.212537
  H      -1.147020     -5.973419      1.514468
  H      -2.247474     -6.884483      0.439959
  C      -1.646644     -2.935537      1.958840
  C      -0.464518     -2.978088      1.157077
  C       0.553233     -2.076349      1.361883
  C       0.447405     -1.061050      2.345520
  C      -0.702197     -0.948345      3.088565
  C      -1.785872     -1.856467      2.917381
  C      -3.067807     -1.642943      3.485428
  O      -4.068860     -2.432673      3.387274
  C      -3.441523     -0.392087      4.224756
  F      -4.585827      0.121923      3.730423
  S      -2.729950      0.209856      5.537275
  C      -7.022934     -5.920312      3.248088
  C      -7.706615     -6.970025      3.927993
  C      -9.035546     -6.868877      4.284467
  C      -9.780951     -5.718518      3.963809
  C      -9.170728     -4.692609      3.280235
  C      -7.801025     -4.748400      2.896242
  C      -7.202809     -3.642253      2.224202
  O      -5.927296     -3.470079      2.127882
  C      -7.970108     -2.539972      1.606928
  F      -9.187266     -2.930823      1.138225
  S      -7.481120     -1.001443      1.431639
  C      -2.839957     -3.918396      5.584839
  C      -1.580820     -3.619592      6.176641
  C      -1.474904     -2.891257      7.348633
  C      -2.613210     -2.427924      8.032493
  C      -3.853929     -2.695079      7.493898
  C      -3.992866     -3.405212      6.276889
  C      -5.304694     -3.677311      5.793203
  O      -5.592345     -4.091956      4.646457
  C      -6.514606     -3.540881      6.683268
  F      -7.110204     -2.338943      6.522591
  S      -7.094186     -4.715741      7.606763
  H      -0.359042     -3.759467      0.405514
  H       1.461736     -2.151833      0.761681
  H       1.268983     -0.361592      2.497535
  H      -0.798388     -0.153093      3.824628
  H      -7.154681     -7.852983      4.240131
  H      -9.500518     -7.683736      4.841920
  H     -10.822996     -5.630426      4.270230
  H      -9.742590     -3.793758      3.065736
  H      -0.665779     -3.922939      5.672393
  H      -0.480800     -2.662925      7.737170
  H      -2.515871     -1.860915      8.957452
  H      -4.753372     -2.336422      7.997169
  N      -4.225956     -4.927022      0.753513
  N      -5.394047     -2.783266     -0.980590
  H      -6.297465     -3.116912     -1.325595
  H      -4.892683     -2.414504     -1.792160
  H      -5.599639     -1.985796     -0.371668
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.399992660760
  N      -2.617743     -3.833954      1.803777
  C      -2.784397     -4.781155      0.704103
  C      -2.190155     -6.094360      1.202108
  N      -3.050832     -6.441088      2.373364
  C      -4.016840     -7.505995      2.002367
  C      -5.200347     -7.436652      2.922241
  N      -5.696741     -6.055562      2.950720
  Mo     -4.312104     -4.482085      2.829575
  N      -2.927113     -4.700882      4.460511
  C      -1.759056     -5.549753      4.207610
  C      -2.260603     -6.814377      3.563744
  H      -1.257694     -5.809915      5.149887
  H      -1.015991     -5.047312      3.563630
  H      -2.921107     -7.339279      4.265359
  H      -1.440150     -7.491698      3.277748
  H      -5.975070     -8.117685      2.540825
  H      -4.947478     -7.771487      3.945016
  H      -4.340099     -7.299434      0.977148
  H      -3.519041     -8.488828      2.045056
  H      -2.374750     -4.443868     -0.263932
  H      -4.635438     -4.131200      0.215419
  H      -1.146512     -5.974998      1.518682
  H      -2.247115     -6.888434      0.446175
  C      -1.646784     -2.934304      1.956648
  C      -0.465971     -2.975977      1.152852
  C       0.548491     -2.069094      1.351196
  C       0.440945     -1.049144      2.329901
  C      -0.707030     -0.938198      3.075749
  C      -1.786691     -1.852235      2.911871
  C      -3.066687     -1.642133      3.484625
  O      -4.065710     -2.434537      3.392590
  C      -3.440235     -0.391596      4.225101
  F      -4.581941      0.125761      3.728293
  S      -2.729819      0.203939      5.540660
  C      -7.025355     -5.920218      3.245715
  C      -7.712443     -6.970176      3.921533
  C      -9.042718     -6.868791      4.273038
  C      -9.786340     -5.717287      3.951736
  C      -9.172459     -4.691107      3.271754
  C      -7.801549     -4.748044      2.892388
  C      -7.200728     -3.641685      2.222985
  O      -5.925030     -3.469895      2.132890
  C      -7.966250     -2.539520      1.603686
  F      -9.181688     -2.929702      1.131364
  S      -7.475790     -1.000640      1.430203
  C      -2.837426     -3.919883      5.589141
  C      -1.578089     -3.621598      6.180373
  C      -1.471237     -2.893641      7.352543
  C      -2.608936     -2.430952      8.037411
  C      -3.850181     -2.697848      7.499402
  C      -3.990151     -3.406717      6.282007
  C      -5.301809     -3.680183      5.798152
  O      -5.587970     -4.093420      4.650474
  C      -6.510362     -3.545770      6.690229
  F      -7.089843     -2.333005      6.553996
  S      -7.103801     -4.729587      7.593355
  H      -0.359035     -3.760431      0.404737
  H       1.455953     -2.143623      0.749271
  H       1.259795     -0.345263      2.475989
  H      -0.804314     -0.139620      3.808119
  H      -7.162815     -7.854282      4.234725
  H      -9.509923     -7.684762      4.826971
  H     -10.829312     -5.628094      4.254588
  H      -9.742760     -3.791471      3.056375
  H      -0.663307     -3.925441      5.676001
  H      -0.476816     -2.665807      7.740568
  H      -2.511053     -1.863950      8.962204
  H      -4.749291     -2.339704      8.003525
  N      -4.225116     -4.928194      0.757484
  N      -5.393133     -2.784454     -0.978676
  H      -6.296051     -3.117079     -1.326605
  H      -4.892616     -2.410298     -1.788315
  H      -5.601940     -1.990220     -0.366582
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.399998319608
  N      -2.617075     -3.834674      1.804847
  C      -2.784400     -4.782490      0.705474
  C      -2.190124     -6.095456      1.204078
  N      -3.050862     -6.441246      2.375666
  C      -4.017054     -7.506167      2.005011
  C      -5.200833     -7.436147      2.924351
  N      -5.697504     -6.055107      2.951392
  Mo     -4.311184     -4.482399      2.831871
  N      -2.925866     -4.701040      4.462340
  C      -1.757954     -5.549756      4.209114
  C      -2.259933     -6.814586      3.565621
  H      -1.255992     -5.809675      5.151154
  H      -1.015285     -5.047437      3.564492
  H      -2.920107     -7.339301      4.267717
  H      -1.439698     -7.491941      3.279184
  H      -5.974997     -8.117586      2.542508
  H      -4.948882     -7.770307      3.947559
  H      -4.340275     -7.299729      0.979733
  H      -3.519339     -8.488989      2.048083
  H      -2.375030     -4.445661     -0.262794
  H      -4.635092     -4.132419      0.216462
  H      -1.146707     -5.975449      1.521111
  H      -2.246669     -6.890492      0.449149
  C      -1.647158     -2.933642      1.955307
  C      -0.467239     -2.974596      1.150046
  C       0.545758     -2.065516      1.345439
  C       0.437818     -1.043891      2.322439
  C      -0.709092     -0.934078      3.070054
  C      -1.787148     -1.850660      2.909421
  C      -3.066254     -1.642060      3.484669
  O      -4.064723     -2.435469      3.395099
  C      -3.439541     -0.391398      4.225265
  F      -4.577776      0.130035      3.725057
  S      -2.727992      0.202438      5.540874
  C      -7.026455     -5.919887      3.244372
  C      -7.714766     -6.969775      3.919140
  C      -9.045274     -6.867864      4.269409
  C      -9.788271     -5.715938      3.948114
  C      -9.173239     -4.689767      3.269170
  C      -7.801888     -4.747376      2.890941
  C      -7.199668     -3.640957      2.222774
  O      -5.924051     -3.469509      2.135482
  C      -7.963923     -2.538144      1.602659
  F      -9.177590     -2.928024      1.125703
  S      -7.473694     -0.998712      1.434017
  C      -2.836368     -3.920334      5.591196
  C      -1.577094     -3.622347      6.182792
  C      -1.470572     -2.895984      7.356029
  C      -2.608554     -2.434666      8.041391
  C      -3.849656     -2.700863      7.502734
  C      -3.989390     -3.407859      6.284338
  C      -5.300769     -3.682380      5.800049
  O      -5.585983     -4.095622      4.652209
  C      -6.508977     -3.548464      6.692383
  F      -7.081681     -2.331325      6.565390
  S      -7.110686     -4.736253      7.584713
  H      -0.359854     -3.760218      0.403203
  H       1.452609     -2.139570      0.742527
  H       1.255461     -0.338040      2.465691
  H      -0.806745     -0.134393      3.801131
  H      -7.165852     -7.854126      4.232783
  H      -9.513081     -7.683983      4.822642
  H     -10.831382     -5.626183      4.250267
  H      -9.742597     -3.789591      3.053733
  H      -0.662249     -3.925539      5.678120
  H      -0.476226     -2.668503      7.744431
  H      -2.511093     -1.868996      8.967093
  H      -4.748958     -2.343845      8.007439
  N      -4.224883     -4.928961      0.759421
  N      -5.392475     -2.786252     -0.980101
  H      -6.294409     -3.119518     -1.329937
  H      -4.891756     -2.410024     -1.788702
  H      -5.603455     -1.993200     -0.367169
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.399990727547
  N      -2.615930     -3.836545      1.806740
  C      -2.785219     -4.786298      0.708463
  C      -2.190562     -6.098427      1.208496
  N      -3.050998     -6.441756      2.381382
  C      -4.017662     -7.506950      2.012193
  C      -5.202024     -7.434897      2.930243
  N      -5.699436     -6.054047      2.953064
  Mo     -4.308930     -4.483047      2.837436
  N      -2.922135     -4.700474      4.466286
  C      -1.754581     -5.548739      4.211943
  C      -2.257685     -6.814639      3.570094
  H      -1.250673     -5.807333      5.153340
  H      -1.013282     -5.047029      3.565076
  H      -2.916494     -7.338836      4.273955
  H      -1.437899     -7.491821      3.282248
  H      -5.974645     -8.117670      2.547611
  H      -4.952203     -7.766752      3.954687
  H      -4.340877     -7.301365      0.986688
  H      -3.520055     -8.489652      2.056851
  H      -2.376907     -4.451006     -0.260704
  H      -4.634857     -4.135369      0.219498
  H      -1.147715     -5.976449      1.526634
  H      -2.245797     -6.895985      0.456221
  C      -1.648479     -2.932424      1.951458
  C      -0.471034     -2.971405      1.142104
  C       0.538917     -2.057861      1.330987
  C       0.430958     -1.033263      2.305176
  C      -0.712988     -0.926330      3.057544
  C      -1.787979     -1.848082      2.903933
  C      -3.064826     -1.642766      3.485408
  O      -4.062468     -2.438064      3.401357
  C      -3.437077     -0.392051      4.226839
  F      -4.574891      0.130271      3.727711
  S      -2.734632      0.184446      5.554811
  C      -7.029316     -5.918916      3.240423
  C      -7.721174     -6.968739      3.912090
  C      -9.052614     -6.865656      4.257793
  C      -9.794207     -5.713136      3.935130
  C      -9.175919     -4.686902      3.259403
  C      -7.802832     -4.745644      2.886191
  C      -7.196732     -3.638926      2.222186
  O      -5.921424     -3.468298      2.141956
  C      -7.957798     -2.533916      1.600664
  F      -9.167501     -2.923031      1.113007
  S      -7.468117     -0.993506      1.444321
  C      -2.832967     -3.919952      5.595344
  C      -1.573750     -3.621502      6.187207
  C      -1.468233     -2.898170      7.362522
  C      -2.607082     -2.440263      8.048941
  C      -3.847753     -2.705588      7.509111
  C      -3.986797     -3.409089      6.288852
  C      -5.297486     -3.687479      5.804258
  O      -5.580714     -4.102515      4.656774
  C      -6.504816     -3.554098      6.697112
  F      -7.056126     -2.323914      6.598712
  S      -7.120000     -4.746453      7.573836
  H      -0.363177     -3.759182      0.397554
  H       1.444034     -2.130699      0.725312
  H       1.246147     -0.323360      2.442078
  H      -0.810907     -0.124864      3.786490
  H      -7.173978     -7.853476      4.227332
  H      -9.522358     -7.682053      4.809050
  H     -10.838166     -5.622610      4.233987
  H      -9.742798     -3.785610      3.042208
  H      -0.658853     -3.922685      5.681380
  H      -0.474102     -2.670676      7.751414
  H      -2.510832     -1.877305      8.976559
  H      -4.747572     -2.351267      8.015133
  N      -4.225005     -4.931285      0.764337
  N      -5.391115     -2.790656     -0.983282
  H      -6.290045     -3.125964     -1.338699
  H      -4.889131     -2.409311     -1.788789
  H      -5.607413     -2.000572     -0.368299
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400008254475
  N      -2.616887     -3.835458      1.805108
  C      -2.785927     -4.784910      0.706728
  C      -2.191030     -6.097010      1.206135
  N      -3.050745     -6.441172      2.379182
  C      -4.017177     -7.506726      2.010571
  C      -5.200817     -7.435197      2.929724
  N      -5.698245     -6.054365      2.953376
  Mo     -4.309755     -4.482284      2.835149
  N      -2.922957     -4.699318      4.463993
  C      -1.755029     -5.547411      4.209745
  C      -2.257482     -6.813427      3.568101
  H      -1.251492     -5.805723      5.151391
  H      -1.013707     -5.045520      3.563243
  H      -2.916051     -7.337944      4.271932
  H      -1.437312     -7.490239      3.280398
  H      -5.973982     -8.118058      2.548377
  H      -4.949287     -7.766938      3.953807
  H      -4.340968     -7.301640      0.985167
  H      -3.519189     -8.489266      2.055205
  H      -2.377655     -4.449439     -0.262479
  H      -4.636429     -4.134447      0.218735
  H      -1.147871     -5.975567      1.523607
  H      -2.246763     -6.893553      0.452835
  C      -1.648253     -2.932914      1.952248
  C      -0.470125     -2.972288      1.143990
  C       0.541677     -2.061462      1.336482
  C       0.434632     -1.039410      2.313375
  C      -0.710309     -0.931461      3.064092
  C      -1.787405     -1.850012      2.906407
  C      -3.065176     -1.642739      3.485169
  O      -4.063907     -2.436546      3.398017
  C      -3.436827     -0.392265      4.226841
  F      -4.571813      0.133938      3.725120
  S      -2.727094      0.192875      5.547380
  C      -7.027735     -5.919056      3.243040
  C      -7.718314     -6.969015      3.915896
  C      -9.049781     -6.866747      4.261921
  C      -9.792504     -5.715414      3.937685
  C      -9.175533     -4.689188      3.260830
  C      -7.802393     -4.746453      2.888254
  C      -7.198015     -3.639924      2.222881
  O      -5.922838     -3.468494      2.138802
  C      -7.961402     -2.536058      1.602136
  F      -9.172505     -2.927322      1.119295
  S      -7.472079     -0.996517      1.438792
  C      -2.833906     -3.919240      5.593346
  C      -1.574776     -3.620896      6.185499
  C      -1.469434     -2.897494      7.360692
  C      -2.608328     -2.439307      8.046954
  C      -3.848885     -2.704469      7.506925
  C      -3.987659     -3.408196      6.286539
  C      -5.298592     -3.684916      5.801973
  O      -5.582912     -4.099592      4.654587
  C      -6.506090     -3.550481      6.694797
  F      -7.056449     -2.319854      6.596061
  S      -7.127582     -4.745563      7.563151
  H      -0.363137     -3.758320      0.397498
  H       1.447279     -2.134550      0.731573
  H       1.251383     -0.331950      2.453681
  H      -0.807655     -0.131717      3.795112
  H      -7.170140     -7.853114      4.231292
  H      -9.518982     -7.682798      4.814138
  H     -10.836762     -5.626272      4.235999
  H      -9.743769     -3.788993      3.042011
  H      -0.659800     -3.921756      5.679635
  H      -0.475382     -2.669837      7.749708
  H      -2.512037     -1.876592      8.974667
  H      -4.748555     -2.349447      8.012553
  N      -4.225933     -4.930605      0.762753
  N      -5.392851     -2.789295     -0.980389
  H      -6.293510     -3.125260     -1.330782
  H      -4.894677     -2.408430     -1.788436
  H      -5.606096     -1.998858     -0.364854
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400011050836
  N      -2.617395     -3.834962      1.804373
  C      -2.786309     -4.784479      0.706227
  C      -2.190955     -6.096319      1.205637
  N      -3.050493     -6.441025      2.378707
  C      -4.016840     -7.506638      2.010012
  C      -5.200528     -7.435181      2.929232
  N      -5.698092     -6.054458      2.952711
  Mo     -4.309870     -4.481914      2.834648
  N      -2.922799     -4.699084      4.463446
  C      -1.754997     -5.547539      4.209444
  C      -2.257542     -6.813397      3.567772
  H      -1.251822     -5.805924      5.151247
  H      -1.013377     -5.045895      3.563159
  H      -2.916332     -7.337856      4.271415
  H      -1.437374     -7.490283      3.280173
  H      -5.973687     -8.118301      2.548338
  H      -4.948482     -7.766563      3.953326
  H      -4.340423     -7.301823      0.984516
  H      -3.518809     -8.489173      2.054966
  H      -2.378234     -4.449130     -0.263148
  H      -4.637091     -4.134059      0.219369
  H      -1.147719     -5.974708      1.522813
  H      -2.246543     -6.892598      0.452034
  C      -1.648616     -2.932683      1.952232
  C      -0.470511     -2.971823      1.143913
  C       0.541818     -2.061804      1.337432
  C       0.435177     -1.040746      2.315420
  C      -0.709903     -0.932655      3.065832
  C      -1.787626     -1.850336      2.907105
  C      -3.065416     -1.642790      3.485544
  O      -4.064469     -2.436243      3.397662
  C      -3.437189     -0.392299      4.226919
  F      -4.574413      0.131351      3.727609
  S      -2.726298      0.195182      5.545898
  C      -7.027271     -5.918889      3.243114
  C      -7.717456     -6.969009      3.916270
  C      -9.048645     -6.866745      4.263145
  C      -9.791394     -5.715143      3.939863
  C      -9.174903     -4.688714      3.263003
  C      -7.802156     -4.746039      2.888824
  C      -7.197988     -3.639500      2.223247
  O      -5.922778     -3.467990      2.138052
  C      -7.961221     -2.535261      1.602357
  F      -9.170546     -2.927467      1.115514
  S      -7.472502     -0.995577      1.440501
  C      -2.833979     -3.919524      5.593051
  C      -1.574928     -3.622015      6.185757
  C      -1.469595     -2.898349      7.360698
  C      -2.608438     -2.439016      8.046251
  C      -3.848973     -2.703603      7.505892
  C      -3.987745     -3.408011      6.285739
  C      -5.298724     -3.684474      5.801272
  O      -5.583338     -4.100728      4.654374
  C      -6.506679     -3.549292      6.693538
  F      -7.062891     -2.322084      6.585180
  S      -7.126198     -4.742354      7.566057
  H      -0.363986     -3.757047      0.396522
  H       1.447315     -2.134627      0.732334
  H       1.252439     -0.334076      2.456792
  H      -0.807003     -0.133669      3.797746
  H      -7.168903     -7.853076      4.231163
  H      -9.517656     -7.682678      4.815697
  H     -10.835417     -5.626199      4.239086
  H      -9.743052     -3.788308      3.045298
  H      -0.660020     -3.923522      5.680171
  H      -0.475565     -2.671193      7.750082
  H      -2.512066     -1.875996      8.973717
  H      -4.748448     -2.347455      8.010889
  N      -4.226450     -4.930612      0.762423
  N      -5.393725     -2.789849     -0.980073
  H      -6.293783     -3.126933     -1.330889
  H      -4.894519     -2.409819     -1.787831
  H      -5.607348     -1.998886     -0.365446
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400010118742
  N      -2.618333     -3.834695      1.802607
  C      -2.787012     -4.784717      0.705154
  C      -2.190671     -6.095822      1.204927
  N      -3.049797     -6.441198      2.378162
  C      -4.015787     -7.507199      2.009572
  C      -5.199715     -7.435747      2.928666
  N      -5.697873     -6.055342      2.951077
  Mo     -4.309956     -4.481674      2.833474
  N      -2.922311     -4.698196      4.462139
  C      -1.754591     -5.547220      4.208752
  C      -2.257202     -6.813208      3.567546
  H      -1.251921     -5.805256      5.150884
  H      -1.012619     -5.046144      3.562542
  H      -2.916203     -7.337421      4.271122
  H      -1.436937     -7.490147      3.280224
  H      -5.972534     -8.119755      2.548717
  H      -4.946828     -7.765899      3.952977
  H      -4.338897     -7.303310      0.983791
  H      -3.517539     -8.489626      2.055571
  H      -2.379316     -4.449872     -0.264628
  H      -4.637965     -4.134032      0.220108
  H      -1.147355     -5.973615      1.521660
  H      -2.245761     -6.891904      0.451056
  C      -1.649495     -2.932733      1.951642
  C      -0.471488     -2.971130      1.143090
  C       0.541695     -2.062516      1.338612
  C       0.435789     -1.043524      2.318894
  C      -0.709483     -0.935445      3.068847
  C      -1.788331     -1.851569      2.908009
  C      -3.066131     -1.643581      3.485854
  O      -4.065867     -2.436337      3.396669
  C      -3.437922     -0.393219      4.227046
  F      -4.575375      0.130326      3.728267
  S      -2.722897      0.199523      5.541633
  C      -7.026573     -5.919408      3.242150
  C      -7.716468     -6.969762      3.915656
  C      -9.047385     -6.867499      4.263110
  C      -9.790202     -5.715642      3.940618
  C      -9.174187     -4.688884      3.264147
  C      -7.801763     -4.746128      2.888473
  C      -7.197862     -3.639559      2.223035
  O      -5.922654     -3.467668      2.136010
  C      -7.961277     -2.534184      1.603055
  F      -9.171472     -2.926267      1.117622
  S      -7.477740     -0.992222      1.452242
  C      -2.834326     -3.919510      5.592156
  C      -1.575645     -3.622949      6.186141
  C      -1.470948     -2.898869      7.360710
  C      -2.610088     -2.438078      8.044796
  C      -3.850319     -2.701875      7.503407
  C      -3.988468     -3.407303      6.283458
  C      -5.299295     -3.684129      5.799183
  O      -5.584255     -4.104034      4.653452
  C      -6.508022     -3.546789      6.690443
  F      -7.061370     -2.318119      6.581687
  S      -7.125366     -4.735275      7.570566
  H      -0.365806     -3.754730      0.393899
  H       1.446973     -2.134621      0.733109
  H       1.253965     -0.338307      2.462311
  H      -0.806219     -0.138060      3.802598
  H      -7.167326     -7.853589      4.230251
  H      -9.516390     -7.683131      4.816114
  H     -10.834094     -5.627308      4.240521
  H      -9.742051     -3.788159      3.047534
  H      -0.660667     -3.925109      5.681108
  H      -0.477153     -2.672190      7.751004
  H      -2.514060     -1.874745      8.972032
  H      -4.749684     -2.344032      8.007153
  N      -4.227413     -4.931533      0.761738
  N      -5.393573     -2.790020     -0.979337
  H      -6.293025     -3.128742     -1.329992
  H      -4.893884     -2.410109     -1.786776
  H      -5.606973     -1.999144     -0.364683
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400017769979
  N      -2.618403     -3.835405      1.803327
  C      -2.787876     -4.785754      0.706121
  C      -2.191268     -6.096667      1.206105
  N      -3.049856     -6.441484      2.379936
  C      -4.015942     -7.507680      2.011941
  C      -5.199909     -7.435929      2.930913
  N      -5.698519     -6.055679      2.952364
  Mo     -4.309363     -4.482164      2.835598
  N      -2.920766     -4.698139      4.463360
  C      -1.753158     -5.547040      4.209338
  C      -2.256247     -6.813267      3.568742
  H      -1.249633     -5.804831      5.151071
  H      -1.011823     -5.045981      3.562314
  H      -2.914677     -7.337341      4.272957
  H      -1.436200     -7.490208      3.280845
  H      -5.972295     -8.120429      2.550983
  H      -4.947263     -7.765487      3.955459
  H      -4.339260     -7.304098      0.986153
  H      -3.517628     -8.490040      2.058185
  H      -2.380763     -4.451208     -0.263973
  H      -4.638740     -4.134749      0.221991
  H      -1.147911     -5.974039      1.522511
  H      -2.246469     -6.893353      0.452879
  C      -1.650176     -2.932666      1.950869
  C      -0.473019     -2.970386      1.140982
  C       0.539644     -2.060951      1.335072
  C       0.434231     -1.041774      2.315276
  C      -0.710066     -0.934569      3.066800
  C      -1.788474     -1.851560      2.907439
  C      -3.065539     -1.644407      3.487194
  O      -4.065193     -2.437479      3.399273
  C      -3.436467     -0.394921      4.230428
  F      -4.573272      0.130459      3.732247
  S      -2.723313      0.191877      5.548650
  C      -7.027479     -5.919819      3.241612
  C      -7.718973     -6.970279      3.913490
  C      -9.050565     -6.867929      4.258263
  C      -9.792964     -5.716128      3.934294
  C      -9.175440     -4.689274      3.259449
  C      -7.802004     -4.746335      2.887442
  C      -7.197230     -3.639589      2.223694
  O      -5.922161     -3.467466      2.138178
  C      -7.960760     -2.533865      1.604281
  F      -9.168462     -2.927425      1.114024
  S      -7.475247     -0.992972      1.450098
  C      -2.832598     -3.919052      5.593055
  C      -1.573802     -3.621575      6.186498
  C      -1.469113     -2.897000      7.360772
  C      -2.608324     -2.436553      8.045043
  C      -3.848568     -2.700828      7.503982
  C      -3.986816     -3.406506      6.284221
  C      -5.297564     -3.685017      5.800728
  O      -5.582481     -4.106208      4.655471
  C      -6.505522     -3.546772      6.692762
  F      -7.050259     -2.313261      6.593859
  S      -7.133221     -4.738669      7.560742
  H      -0.367602     -3.754183      0.391940
  H       1.444313     -2.132590      0.728604
  H       1.252019     -0.335843      2.457343
  H      -0.806468     -0.137086      3.800437
  H      -7.170624     -7.854237      4.228983
  H      -9.520695     -7.683801      4.809967
  H     -10.837555     -5.627977      4.231765
  H      -9.742775     -3.788448      3.041171
  H      -0.658882     -3.923458      5.681210
  H      -0.475305     -2.669718      7.750677
  H      -2.512352     -1.872926      8.972151
  H      -4.747936     -2.343219      8.008019
  N      -4.228131     -4.932292      0.763612
  N      -5.394353     -2.789164     -0.978563
  H      -6.293493     -3.128508     -1.329374
  H      -4.895975     -2.406743     -1.785648
  H      -5.608713     -1.999821     -0.362235
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400019291193
  N      -2.618224     -3.836073      1.803444
  C      -2.788056     -4.787113      0.706898
  C      -2.191188     -6.097662      1.207582
  N      -3.049541     -6.441716      2.381803
  C      -4.015654     -7.508122      2.014312
  C      -5.199852     -7.435963      2.932933
  N      -5.698863     -6.055898      2.953245
  Mo     -4.308563     -4.482321      2.837022
  N      -2.919271     -4.697588      4.464454
  C      -1.751858     -5.546654      4.210340
  C      -2.255470     -6.813085      3.570408
  H      -1.247876     -5.804276      5.151876
  H      -1.010827     -5.045782      3.562771
  H      -2.913763     -7.336715      4.275094
  H      -1.435704     -7.490357      3.282488
  H      -5.971868     -8.120974      2.553161
  H      -4.947508     -7.764822      3.957776
  H      -4.338876     -7.305070      0.988386
  H      -3.517382     -8.490472      2.061039
  H      -2.381419     -4.453128     -0.263551
  H      -4.638464     -4.135758      0.223462
  H      -1.147755     -5.974623      1.523526
  H      -2.246524     -6.895027      0.455067
  C      -1.650633     -2.932461      1.949345
  C      -0.474185     -2.969969      1.138397
  C       0.537735     -2.059289      1.330364
  C       0.432314     -1.038978      2.309417
  C      -0.711259     -0.932123      3.062065
  C      -1.788870     -1.850471      2.904971
  C      -3.065237     -1.644023      3.486263
  O      -4.064500     -2.437838      3.400275
  C      -3.436302     -0.393930      4.228582
  F      -4.575723      0.128125      3.732810
  S      -2.723494      0.193140      5.546764
  C      -7.027897     -5.920039      3.241044
  C      -7.720726     -6.970637      3.911435
  C      -9.052721     -6.868115      4.254478
  C      -9.794548     -5.715945      3.930084
  C      -9.175785     -4.689006      3.256599
  C      -7.801770     -4.746238      2.886641
  C      -7.196372     -3.639464      2.223959
  O      -5.921344     -3.467285      2.139101
  C      -7.959899     -2.533562      1.604707
  F      -9.167226     -2.927259      1.113905
  S      -7.475360     -0.992084      1.453182
  C      -2.831410     -3.918978      5.594373
  C      -1.572792     -3.622604      6.188841
  C      -1.468407     -2.899319      7.363920
  C      -2.607806     -2.439145      8.048087
  C      -3.847866     -2.702276      7.506063
  C      -3.985857     -3.406541      6.285459
  C      -5.296405     -3.685388      5.801762
  O      -5.581084     -4.107689      4.656822
  C      -6.504072     -3.546065      6.693967
  F      -7.041009     -2.308418      6.603097
  S      -7.142114     -4.740797      7.550324
  H      -0.368802     -3.754543      0.390155
  H       1.441889     -2.130752      0.723108
  H       1.249504     -0.332004      2.449700
  H      -0.807703     -0.133761      3.794727
  H      -7.173125     -7.854931      4.227283
  H      -9.523810     -7.684245      4.804984
  H     -10.839522     -5.627695      4.226163
  H      -9.742602     -3.787893      3.037827
  H      -0.657730     -3.924672      5.683914
  H      -0.474725     -2.672909      7.754650
  H      -2.512093     -1.876479      8.975830
  H      -4.747320     -2.344981      8.010232
  N      -4.228280     -4.933543      0.764961
  N      -5.392995     -2.787736     -0.977369
  H      -6.292342     -3.126698     -1.328015
  H      -4.895654     -2.403414     -1.784183
  H      -5.607252     -1.999764     -0.359237
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400020475192
  N      -2.618625     -3.836912      1.803685
  C      -2.788740     -4.788749      0.707907
  C      -2.191277     -6.098737      1.209497
  N      -3.049214     -6.442249      2.384100
  C      -4.015224     -7.508970      2.016975
  C      -5.199967     -7.436512      2.934859
  N      -5.699836     -6.056836      2.953637
  Mo     -4.307655     -4.482880      2.839253
  N      -2.917201     -4.697550      4.465948
  C      -1.750156     -5.546907      4.211647
  C      -2.254562     -6.813310      3.572343
  H      -1.245618     -5.804663      5.152841
  H      -1.009520     -5.046088      3.563533
  H      -2.912746     -7.336453      4.277525
  H      -1.435215     -7.491058      3.284334
  H      -5.971277     -8.122396      2.555211
  H      -4.948056     -7.764449      3.960119
  H      -4.338109     -7.306626      0.990808
  H      -3.516947     -8.491280      2.064350
  H      -2.382794     -4.455380     -0.262994
  H      -4.638609     -4.136883      0.226315
  H      -1.147728     -5.975029      1.524716
  H      -2.246698     -6.896852      0.457752
  C      -1.652029     -2.931984      1.947591
  C      -0.476610     -2.968852      1.135096
  C       0.534296     -2.056542      1.324440
  C       0.428859     -1.035075      2.302303
  C      -0.713644     -0.929034      3.056655
  C      -1.790158     -1.849207      2.902466
  C      -3.065410     -1.644148      3.486368
  O      -4.064125     -2.439096      3.402814
  C      -3.436251     -0.394292      4.229353
  F      -4.577383      0.126328      3.735752
  S      -2.721291      0.193918      5.545764
  C      -7.028779     -5.921004      3.239697
  C      -7.723540     -6.972143      3.907429
  C      -9.055896     -6.869310      4.248677
  C      -9.796718     -5.716077      3.925077
  C      -9.176278     -4.688687      3.253990
  C      -7.801669     -4.746300      2.885893
  C      -7.195476     -3.639411      2.224666
  O      -5.920555     -3.467056      2.140302
  C      -7.958916     -2.533547      1.604727
  F      -9.161187     -2.929783      1.104123
  S      -7.473752     -0.992369      1.452348
  C      -2.829834     -3.919468      5.596030
  C      -1.571500     -3.624579      6.192010
  C      -1.467544     -2.901915      7.367461
  C      -2.607195     -2.440920      8.050731
  C      -3.846968     -2.702568      7.507392
  C      -3.984653     -3.406086      6.286285
  C      -5.294926     -3.686033      5.802701
  O      -5.579310     -4.111829      4.658893
  C      -6.502317     -3.543821      6.694823
  F      -7.023436     -2.298215      6.619693
  S      -7.151109     -4.738589      7.542892
  H      -0.371337     -3.754178      0.387625
  H       1.437701     -2.127463      0.716004
  H       1.245207     -0.326696      2.440363
  H      -0.810102     -0.129795      3.788358
  H      -7.177097     -7.857250      4.223016
  H      -9.528343     -7.686048      4.797118
  H     -10.841999     -5.627613      4.219979
  H      -9.742229     -3.786816      3.035895
  H      -0.656199     -3.927595      5.688089
  H      -0.474062     -2.676659      7.759356
  H      -2.511784     -1.878605      8.978741
  H      -4.746448     -2.344790      8.011218
  N      -4.229032     -4.935436      0.766769
  N      -5.391132     -2.785115     -0.975127
  H      -6.290632     -3.124072     -1.325317
  H      -4.895429     -2.397741     -1.781455
  H      -5.605703     -1.999548     -0.354067
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400024611171
  N      -2.619515     -3.837596      1.803944
  C      -2.789210     -4.789230      0.708056
  C      -2.191469     -6.099172      1.209516
  N      -3.049396     -6.443280      2.383982
  C      -4.015154     -7.510091      2.016382
  C      -5.200320     -7.438013      2.933751
  N      -5.700655     -6.058585      2.952449
  Mo     -4.307864     -4.484112      2.839767
  N      -2.916856     -4.698744      4.466090
  C      -1.750044     -5.548347      4.211607
  C      -2.254826     -6.814562      3.572202
  H      -1.245323     -5.806442      5.152588
  H      -1.009505     -5.047488      3.563409
  H      -2.913167     -7.337599      4.277339
  H      -1.435661     -7.492553      3.284200
  H      -5.971228     -8.124192      2.553810
  H      -4.948641     -7.765977      3.959085
  H      -4.337617     -7.307792      0.990088
  H      -3.516780     -8.492360      2.063855
  H      -2.383337     -4.455641     -0.262799
  H      -4.638549     -4.136594      0.227742
  H      -1.147889     -5.975274      1.524538
  H      -2.246713     -6.897099      0.457545
  C      -1.653090     -2.932519      1.948320
  C      -0.477677     -2.968955      1.135787
  C       0.533493     -2.057131      1.325921
  C       0.428364     -1.036606      2.304811
  C      -0.714006     -0.931027      3.059409
  C      -1.790891     -1.850663      2.904404
  C      -3.065861     -1.646191      3.489124
  O      -4.064492     -2.441230      3.405346
  C      -3.435900     -0.398420      4.236049
  F      -4.576608      0.124514      3.743767
  S      -2.720201      0.186691      5.553466
  C      -7.029427     -5.922775      3.238200
  C      -7.724875     -6.974469      3.904467
  C      -9.057113     -6.871410      4.245893
  C      -9.797295     -5.717136      3.924236
  C      -9.176308     -4.689183      3.254618
  C      -7.801847     -4.747200      2.885803
  C      -7.195495     -3.639988      2.225398
  O      -5.920587     -3.467580      2.140708
  C      -7.958886     -2.533501      1.606131
  F      -9.161574     -2.928929      1.106040
  S      -7.476184     -0.990922      1.460375
  C      -2.829218     -3.919243      5.595026
  C      -1.570711     -3.622508      6.189762
  C      -1.466373     -2.895742      7.362612
  C      -2.605793     -2.432258      8.044595
  C      -3.845752     -2.695855      7.502656
  C      -3.983972     -3.403680      6.284015
  C      -5.294334     -3.686159      5.802072
  O      -5.578985     -4.116059      4.659752
  C      -6.501541     -3.542371      6.694280
  F      -7.025483     -2.298340      6.612655
  S      -7.149541     -4.734710      7.546402
  H      -0.372622     -3.753687      0.387672
  H       1.436856     -2.127709      0.717384
  H       1.244928     -0.328613      2.443583
  H      -0.810062     -0.132571      3.791989
  H      -7.178937     -7.860275      4.218990
  H      -9.530029     -7.688617      4.793224
  H     -10.842425     -5.628466      4.219594
  H      -9.741758     -3.786623      3.038257
  H      -0.655530     -3.926793      5.686421
  H      -0.472783     -2.669095      7.753439
  H      -2.509996     -1.866584      8.970498
  H      -4.744927     -2.336183      8.005551
  N      -4.229618     -4.936296      0.766718
  N      -5.389448     -2.782612     -0.973583
  H      -6.288723     -3.120994     -1.324905
  H      -4.892597     -2.394760     -1.778937
  H      -5.604143     -1.997711     -0.351774
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400027437296
  N      -2.619592     -3.837401      1.803777
  C      -2.788537     -4.789073      0.707820
  C      -2.190992     -6.099056      1.209252
  N      -3.049312     -6.443403      2.383306
  C      -4.014937     -7.510145      2.015371
  C      -5.200178     -7.438267      2.932606
  N      -5.700334     -6.058768      2.951932
  Mo     -4.308005     -4.484179      2.839000
  N      -2.917479     -4.699070      4.465781
  C      -1.750647     -5.548661      4.211526
  C      -2.255219     -6.814768      3.571829
  H      -1.246297     -5.806901      5.152690
  H      -1.009848     -5.047695      3.563739
  H      -2.913804     -7.337835      4.276734
  H      -1.435985     -7.492818      3.284154
  H      -5.971172     -8.124163      2.552327
  H      -4.948686     -7.766726      3.957839
  H      -4.337232     -7.307697      0.989049
  H      -3.516518     -8.492397      2.062749
  H      -2.382231     -4.455367     -0.262834
  H      -4.637605     -4.136296      0.227048
  H      -1.147510     -5.975349      1.524717
  H      -2.246011     -6.896654      0.456937
  C      -1.652939     -2.932527      1.948566
  C      -0.477125     -2.969520      1.136667
  C       0.534032     -2.057654      1.326780
  C       0.428351     -1.036508      2.304922
  C      -0.714427     -0.930462      3.058879
  C      -1.791154     -1.850258      2.904035
  C      -3.066377     -1.645716      3.488344
  O      -4.064766     -2.441026      3.404313
  C      -3.437105     -0.397370      4.233874
  F      -4.579454      0.122941      3.742397
  S      -2.719930      0.192282      5.548475
  C      -7.029026     -5.922888      3.238561
  C      -7.724042     -6.974462      3.905409
  C      -9.055936     -6.871073      4.248180
  C      -9.796070     -5.716597      3.927335
  C      -9.175526     -4.688796      3.257004
  C      -7.801530     -4.747196      2.886720
  C      -7.195668     -3.640239      2.225322
  O      -5.920787     -3.467967      2.139624
  C      -7.959485     -2.533797      1.606735
  F      -9.164362     -2.928070      1.111102
  S      -7.476540     -0.991300      1.460136
  C      -2.829924     -3.919682      5.594799
  C      -1.571505     -3.623742      6.190054
  C      -1.467212     -2.897345      7.363149
  C      -2.606642     -2.433503      8.044899
  C      -3.846526     -2.696559      7.502560
  C      -3.984657     -3.404133      6.283783
  C      -5.295025     -3.685819      5.801286
  O      -5.579568     -4.115551      4.658905
  C      -6.502711     -3.541881      6.692849
  F      -7.030705     -2.300001      6.605737
  S      -7.147531     -4.732956      7.549216
  H      -0.371702     -3.754676      0.389055
  H       1.437718     -2.128661      0.718774
  H       1.244761     -0.328327      2.443659
  H      -0.810770     -0.131576      3.790952
  H      -7.178122     -7.860478      4.219347
  H      -9.528499     -7.688173      4.795966
  H     -10.840864     -5.627577      4.223764
  H      -9.741166     -3.786215      3.041186
  H      -0.656205     -3.928316      5.687084
  H      -0.473645     -2.671243      7.754342
  H      -2.510881     -1.868134      8.970980
  H      -4.745729     -2.336718      8.005253
  N      -4.229028     -4.936469      0.765788
  N      -5.387332     -2.781556     -0.973450
  H      -6.287353     -3.118696     -1.324108
  H      -4.890270     -2.394959     -1.779276
  H      -5.600608     -1.996044     -0.351913
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400030632530
  N      -2.620117     -3.837718      1.803818
  C      -2.788060     -4.789744      0.708006
  C      -2.190579     -6.099577      1.209693
  N      -3.049279     -6.444075      2.383377
  C      -4.014679     -7.510897      2.015132
  C      -5.200295     -7.439187      2.931826
  N      -5.700504     -6.059744      2.951350
  Mo     -4.307881     -4.484952      2.839134
  N      -2.917452     -4.699909      4.466090
  C      -1.750767     -5.549570      4.211902
  C      -2.255482     -6.815512      3.572097
  H      -1.246561     -5.808056      5.153101
  H      -1.009863     -5.048467      3.564349
  H      -2.914285     -7.338398      4.276960
  H      -1.436398     -7.493864      3.284699
  H      -5.971083     -8.125037      2.550997
  H      -4.949400     -7.767966      3.957118
  H      -4.336610     -7.308531      0.988675
  H      -3.516133     -8.493075      2.062661
  H      -2.381406     -4.456043     -0.262503
  H      -4.636354     -4.136298      0.227654
  H      -1.147212     -5.975891      1.525575
  H      -2.245297     -6.896997      0.457184
  C      -1.653609     -2.932499      1.948274
  C      -0.477690     -2.969935      1.136577
  C       0.533078     -2.057426      1.325702
  C       0.426761     -1.035182      2.302593
  C      -0.716019     -0.929017      3.056573
  C      -1.792201     -1.849604      2.902915
  C      -3.067217     -1.645725      3.488090
  O      -4.064962     -2.441947      3.404629
  C      -3.438312     -0.397602      4.233718
  F      -4.583944      0.119032      3.745593
  S      -2.718375      0.196463      5.544824
  C      -7.029050     -5.923780      3.238306
  C      -7.724388     -6.975702      3.904250
  C      -9.055963     -6.871738      4.248121
  C      -9.795504     -5.716348      3.929250
  C      -9.174824     -4.688387      3.259236
  C      -7.801220     -4.747447      2.887690
  C      -7.195552     -3.640654      2.225779
  O      -5.920801     -3.468664      2.138760
  C      -7.959863     -2.534483      1.607253
  F      -9.165510     -2.928328      1.113512
  S      -7.476746     -0.992048      1.459854
  C      -2.830002     -3.920283      5.594849
  C      -1.571744     -3.625115      6.190822
  C      -1.467626     -2.898232      7.363644
  C      -2.607144     -2.433200      8.044529
  C      -3.846860     -2.695784      7.501662
  C      -3.984804     -3.403880      6.283211
  C      -5.295054     -3.685668      5.800476
  O      -5.579373     -4.117143      4.658700
  C      -6.503070     -3.539896      6.691299
  F      -7.029861     -2.297585      6.602971
  S      -7.149266     -4.729534      7.548651
  H      -0.371814     -3.755904      0.389896
  H       1.436883     -2.128765      0.717916
  H       1.242628     -0.326199      2.440440
  H      -0.812596     -0.129374      3.787779
  H      -7.179110     -7.862608      4.216799
  H      -9.528653     -7.689182      4.795289
  H     -10.839948     -5.626743      4.226726
  H      -9.740297     -3.785360      3.044828
  H      -0.656207     -3.930565      5.688804
  H      -0.474133     -2.672658      7.755320
  H      -2.511506     -1.867473      8.970403
  H      -4.746125     -2.335217      8.003750
  N      -4.228668     -4.937726      0.765242
  N      -5.382881     -2.777981     -0.971532
  H      -6.284241     -3.112986     -1.320843
  H      -4.886668     -2.391449     -1.777905
  H      -5.593950     -1.992843     -0.348750
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400034968730
  N      -2.621195     -3.838529      1.804148
  C      -2.787557     -4.791267      0.708655
  C      -2.189993     -6.100682      1.210871
  N      -3.049299     -6.445421      2.384056
  C      -4.014327     -7.512406      2.015195
  C      -5.200745     -7.440884      2.930782
  N      -5.701022     -6.061510      2.950396
  Mo     -4.307527     -4.486667      2.840074
  N      -2.917080     -4.701688      4.467036
  C      -1.750672     -5.551463      4.212847
  C      -2.255795     -6.817164      3.572943
  H      -1.246563     -5.810228      5.154057
  H      -1.009664     -5.050246      3.565488
  H      -2.914879     -7.339735      4.277810
  H      -1.437045     -7.495989      3.285707
  H      -5.971017     -8.126703      2.548787
  H      -4.951097     -7.770082      3.956259
  H      -4.335518     -7.310173      0.988479
  H      -3.515535     -8.494429      2.063159
  H      -2.380377     -4.457635     -0.261657
  H      -4.634476     -4.136412      0.229528
  H      -1.146899     -5.976809      1.527601
  H      -2.243994     -6.898001      0.458221
  C      -1.655231     -2.932365      1.947592
  C      -0.479465     -2.970141      1.135701
  C       0.530458     -2.056309      1.322837
  C       0.423246     -1.032374      2.297835
  C      -0.719157     -0.926457      3.052449
  C      -1.794297     -1.848638      2.901156
  C      -3.068657     -1.646376      3.488617
  O      -4.065222     -2.444299      3.406262
  C      -3.440109     -0.399433      4.235841
  F      -4.591076      0.111879      3.754142
  S      -2.715581      0.199879      5.542089
  C      -7.029406     -5.925273      3.237440
  C      -7.725647     -6.977739      3.901633
  C      -9.056776     -6.872591      4.246926
  C      -9.795109     -5.715594      3.931280
  C      -9.173858     -4.687360      3.262152
  C      -7.800800     -4.747702      2.888944
  C      -7.195012     -3.641184      2.226579
  O      -5.920522     -3.469854      2.137843
  C      -7.959879     -2.535051      1.608242
  F      -9.166123     -2.928383      1.116083
  S      -7.475866     -0.993048      1.459341
  C      -2.829715     -3.921351      5.595123
  C      -1.571677     -3.626814      6.191853
  C      -1.467873     -2.898390      7.363774
  C      -2.607537     -2.431256      8.043106
  C      -3.847030     -2.693652      7.499738
  C      -3.984659     -3.403344      6.282239
  C      -5.294638     -3.686027      5.799383
  O      -5.578397     -4.121146      4.658808
  C      -6.503152     -3.537377      6.689004
  F      -7.028890     -2.294801      6.597552
  S      -7.150698     -4.724264      7.549146
  H      -0.372906     -3.757365      0.390460
  H       1.434196     -2.127886      0.714982
  H       1.238074     -0.321845      2.433858
  H      -0.815994     -0.125714      3.782377
  H      -7.181644     -7.866190      4.211947
  H      -9.529909     -7.690619      4.792845
  H     -10.839051     -5.624933      4.230178
  H      -9.738676     -3.783393      3.049909
  H      -0.655819     -3.933741      5.691310
  H      -0.474480     -2.673230      7.755925
  H      -2.512118     -1.864361      8.968289
  H      -4.746401     -2.331718      8.000686
  N      -4.228308     -4.940218      0.764727
  N      -5.375021     -2.771826     -0.968336
  H      -6.278286     -3.103441     -1.316036
  H      -4.879944     -2.385095     -1.775323
  H      -5.582781     -1.987351     -0.343579
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400038439869
  N      -2.622129     -3.839369      1.804361
  C      -2.787310     -4.792811      0.709213
  C      -2.189616     -6.101745      1.212017
  N      -3.049419     -6.446532      2.384940
  C      -4.014166     -7.513720      2.015610
  C      -5.201252     -7.442220      2.930316
  N      -5.701372     -6.062797      2.949835
  Mo     -4.307192     -4.488300      2.841020
  N      -2.916783     -4.703192      4.467881
  C      -1.750523     -5.553029      4.213722
  C      -2.256021     -6.818612      3.573883
  H      -1.246452     -5.811783      5.154973
  H      -1.009458     -5.051852      3.566378
  H      -2.915281     -7.340915      4.278791
  H      -1.437584     -7.497759      3.286542
  H      -5.971165     -8.127944      2.547373
  H      -4.952627     -7.771619      3.955976
  H      -4.334753     -7.311641      0.988684
  H      -3.515134     -8.495584      2.064092
  H      -2.379659     -4.459331     -0.260956
  H      -4.633099     -4.136663      0.231290
  H      -1.146777     -5.977650      1.529500
  H      -2.242995     -6.899160      0.459439
  C      -1.656778     -2.932225      1.946681
  C      -0.481361     -2.970008      1.134289
  C       0.527856     -2.055085      1.319782
  C       0.420139     -1.030071      2.293589
  C      -0.721734     -0.924600      3.049062
  C      -1.796091     -1.848018      2.899665
  C      -3.069790     -1.647222      3.489247
  O      -4.065411     -2.446505      3.407525
  C      -3.441356     -0.401842      4.238776
  F      -4.596814      0.105447      3.763293
  S      -2.712947      0.200387      5.541646
  C      -7.029681     -5.926185      3.236837
  C      -7.726578     -6.978996      3.899842
  C      -9.057391     -6.872854      4.246171
  C      -9.794788     -5.714726      3.932805
  C      -9.173124     -4.686373      3.264180
  C      -7.800498     -4.747750      2.889739
  C      -7.194408     -3.641533      2.226952
  O      -5.920155     -3.470960      2.136804
  C      -7.959581     -2.535328      1.608535
  F      -9.165886     -2.928591      1.116790
  S      -7.474844     -0.993757      1.458524
  C      -2.829469     -3.922169      5.595372
  C      -1.571617     -3.627517      6.192399
  C      -1.468231     -2.897637      7.363477
  C      -2.608081     -2.429243      8.041704
  C      -3.847406     -2.692020      7.498164
  C      -3.984591     -3.403146      6.281482
  C      -5.294262     -3.686652      5.798491
  O      -5.577411     -4.124035      4.658564
  C      -6.503147     -3.536265      6.687261
  F      -7.027414     -2.293075      6.595103
  S      -7.152233     -4.721993      7.547774
  H      -0.374366     -3.758049      0.389996
  H       1.431348     -2.126634      0.711563
  H       1.234160     -0.318327      2.428112
  H      -0.818654     -0.123165      3.778188
  H      -7.183519     -7.868576      4.208522
  H      -9.530834     -7.691271      4.791258
  H     -10.838366     -5.623244      4.232728
  H      -9.737301     -3.781670      3.053370
  H      -0.655521     -3.935273      5.692804
  H      -0.474933     -2.672307      7.755771
  H      -2.512941     -1.861298      8.966272
  H      -4.746951     -2.329217      7.998199
  N      -4.228125     -4.942465      0.764305
  N      -5.367872     -2.766501     -0.965918
  H      -6.272877     -3.095358     -1.311790
  H      -4.874505     -2.379343     -1.773786
  H      -5.572590     -1.982412     -0.339632
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400045293306
  N      -2.623353     -3.840692      1.804696
  C      -2.787433     -4.795151      0.710132
  C      -2.189329     -6.103237      1.213922
  N      -3.049694     -6.447888      2.386783
  C      -4.014165     -7.515358      2.016832
  C      -5.202154     -7.443619      2.930381
  N      -5.701772     -6.063979      2.949558
  Mo     -4.306675     -4.490524      2.842841
  N      -2.916250     -4.705097      4.469303
  C      -1.750108     -5.555002      4.215212
  C      -2.256179     -6.820561      3.575618
  H      -1.245950     -5.813418      5.156517
  H      -1.009062     -5.054081      3.567603
  H      -2.915572     -7.342555      4.280625
  H      -1.438174     -7.499982      3.287756
  H      -5.971713     -8.129079      2.546226
  H      -4.954815     -7.773116      3.956309
  H      -4.333908     -7.313486      0.989629
  H      -3.514892     -8.497030      2.066219
  H      -2.379288     -4.462036     -0.259957
  H      -4.631863     -4.137055      0.234333
  H      -1.146837     -5.978564      1.532264
  H      -2.241829     -6.901183      0.461850
  C      -1.659128     -2.931916      1.945038
  C      -0.484630     -2.969141      1.131264
  C       0.523537     -2.052638      1.314363
  C       0.415539     -1.026580      2.287070
  C      -0.725208     -0.922129      3.044309
  C      -1.798500     -1.847306      2.897643
  C      -3.071058     -1.648668      3.490457
  O      -4.065571     -2.449628      3.409491
  C      -3.442622     -0.405783      4.243773
  F      -4.603326      0.097295      3.776579
  S      -2.709194      0.198235      5.543228
  C      -7.030123     -5.926641      3.236159
  C      -7.727923     -6.979566      3.898110
  C      -9.058520     -6.872159      4.245107
  C      -9.794799     -5.712953      3.933577
  C      -9.172424     -4.684664      3.265455
  C      -7.800158     -4.747323      2.890209
  C      -7.193263     -3.641631      2.226997
  O      -5.919272     -3.472319      2.135695
  C      -7.958317     -2.535049      1.608228
  F      -9.164435     -2.928432      1.116279
  S      -7.472377     -0.994224      1.456727
  C      -2.828970     -3.923240      5.596112
  C      -1.571303     -3.627880      6.193072
  C      -1.468499     -2.896163      7.363088
  C      -2.608586     -2.426773      8.040241
  C      -3.847805     -2.690580      7.496888
  C      -3.984381     -3.403530      6.281209
  C      -5.293592     -3.688246      5.798031
  O      -5.575711     -4.127661      4.658484
  C      -6.503064     -3.537246      6.685769
  F      -7.029284     -2.295158      6.589934
  S      -7.150436     -4.721715      7.549217
  H      -0.377316     -3.757931      0.387844
  H       1.426319     -2.123710      0.705043
  H       1.228530     -0.313241      2.419420
  H      -0.822103     -0.120062      3.772701
  H      -7.185910     -7.870217      4.205428
  H      -9.532449     -7.690848      4.789399
  H     -10.838107     -5.620528      4.234161
  H      -9.735528     -3.779088      3.055511
  H      -0.655056     -3.936304      5.694179
  H      -0.475297     -2.670165      7.755257
  H      -2.513806     -1.857432      8.963991
  H      -4.747606     -2.327098      7.995972
  N      -4.228234     -4.945510      0.764169
  N      -5.358098     -2.759911     -0.963643
  H      -6.264925     -3.085485     -1.307953
  H      -4.866353     -2.372405     -1.772411
  H      -5.559336     -1.975848     -0.336151
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400053251150
  N      -2.624410     -3.842076      1.804578
  C      -2.788058     -4.797541      0.710708
  C      -2.189416     -6.104664      1.215693
  N      -3.050108     -6.448818      2.388840
  C      -4.014378     -7.516658      2.018580
  C      -5.202997     -7.444417      2.931369
  N      -5.701837     -6.064419      2.949986
  Mo     -4.306306     -4.492409      2.844517
  N      -2.915911     -4.706298      4.470416
  C      -1.749683     -5.556203      4.216496
  C      -2.256215     -6.821935      3.577430
  H      -1.245292     -5.813910      5.157849
  H      -1.008843     -5.055661      3.568323
  H      -2.915588     -7.343701      4.282605
  H      -1.438556     -7.501425      3.288818
  H      -5.972580     -8.129504      2.546619
  H      -4.956336     -7.773706      3.957514
  H      -4.333484     -7.315148      0.991145
  H      -3.514935     -8.498166      2.069012
  H      -2.379602     -4.465017     -0.259461
  H      -4.631394     -4.137547      0.237319
  H      -1.147139     -5.979250      1.534377
  H      -2.241303     -6.903529      0.464546
  C      -1.661439     -2.931631      1.942829
  C      -0.488182     -2.967784      1.127174
  C       0.519189     -2.050070      1.308335
  C       0.411537     -1.023827      2.280932
  C      -0.727892     -0.920599      3.040211
  C      -1.800495     -1.847015      2.895662
  C      -3.071917     -1.650165      3.491267
  O      -4.065816     -2.452173      3.410426
  C      -3.443280     -0.409856      4.248597
  F      -4.608033      0.090496      3.788847
  S      -2.705520      0.193840      5.546013
  C      -7.030326     -5.926215      3.236188
  C      -7.728577     -6.978675      3.898412
  C      -9.059124     -6.870340      4.245577
  C      -9.794771     -5.710844      3.934083
  C      -9.171939     -4.683038      3.265606
  C      -7.799867     -4.746653      2.890069
  C      -7.192173     -3.641669      2.226116
  O      -5.918336     -3.473605      2.134022
  C      -7.956780     -2.534700      1.606776
  F      -9.162362     -2.928625      1.113786
  S      -7.470282     -0.994364      1.454616
  C      -2.828787     -3.924000      5.596918
  C      -1.571304     -3.627204      6.193422
  C      -1.469229     -2.894327      7.362792
  C      -2.609627     -2.425386      8.039650
  C      -3.848782     -2.690802      7.496804
  C      -3.984590     -3.404786      6.281614
  C      -5.293343     -3.690255      5.798094
  O      -5.574464     -4.129144      4.657930
  C      -6.503352     -3.540828      6.685247
  F      -7.032777     -2.300347      6.587452
  S      -7.147504     -4.726129      7.549854
  H      -0.381026     -3.756686      0.383869
  H       1.420987     -2.120279      0.697462
  H       1.223881     -0.309427      2.411580
  H      -0.824544     -0.118449      3.768520
  H      -7.186992     -7.869579      4.205691
  H      -9.533318     -7.688779      4.790024
  H     -10.837993     -5.617795      4.234784
  H      -9.734125     -3.776982      3.055269
  H      -0.655003     -3.935273      5.694429
  H      -0.476164     -2.667053      7.754585
  H      -2.515269     -1.855140      8.962884
  H      -4.748949     -2.327675      7.995485
  N      -4.228754     -4.948248      0.764097
  N      -5.347803     -2.753810     -0.962883
  H      -6.256326     -3.076601     -1.305472
  H      -4.857939     -2.366028     -1.772762
  H      -5.545844     -1.969360     -0.334792
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400064478556
  N      -2.625438     -3.843578      1.804196
  C      -2.789654     -4.799977      0.711157
  C      -2.190184     -6.106036      1.217485
  N      -3.050776     -6.449345      2.391398
  C      -4.015026     -7.517568      2.021282
  C      -5.203946     -7.444412      2.933742
  N      -5.701784     -6.063947      2.951497
  Mo     -4.306140     -4.493735      2.846681
  N      -2.915550     -4.706751      4.471564
  C      -1.749100     -5.556553      4.217723
  C      -2.256043     -6.822693      3.579489
  H      -1.244077     -5.813228      5.158975
  H      -1.008854     -5.056444      3.568495
  H      -2.915105     -7.344345      4.285019
  H      -1.438625     -7.502012      3.289872
  H      -5.973978     -8.129034      2.549150
  H      -4.957280     -7.773157      3.960054
  H      -4.333741     -7.316625      0.993660
  H      -3.515617     -8.499006      2.072901
  H      -2.381380     -4.468306     -0.259383
  H      -4.632175     -4.137836      0.241198
  H      -1.147951     -5.979468      1.535734
  H      -2.241692     -6.906338      0.467821
  C      -1.663998     -2.931274      1.939981
  C      -0.492519     -2.965648      1.121590
  C       0.514112     -2.046812      1.300775
  C       0.407500     -1.021027      2.274051
  C      -0.730193     -0.919395      3.035975
  C      -1.802245     -1.846929      2.893510
  C      -3.072340     -1.651635      3.491877
  O      -4.066175     -2.454082      3.411143
  C      -3.443278     -0.413580      4.252916
  F      -4.610029      0.086339      3.798440
  S      -2.702135      0.187350      5.549920
  C      -7.030552     -5.924758      3.237017
  C      -7.729072     -6.976103      3.900635
  C      -9.059899     -6.867310      4.246797
  C      -9.795398     -5.708391      3.932988
  C      -9.172045     -4.681490      3.263628
  C      -7.799731     -4.745614      2.889168
  C      -7.191109     -3.641496      2.224436
  O      -5.917235     -3.474592      2.132739
  C      -7.954575     -2.534403      1.603645
  F      -9.159580     -2.929144      1.109352
  S      -7.467750     -0.994483      1.450477
  C      -2.828643     -3.924602      5.598274
  C      -1.571240     -3.626065      6.193904
  C      -1.469726     -2.892982      7.363197
  C      -2.610373     -2.425758      8.040660
  C      -3.849609     -2.693089      7.498734
  C      -3.984848     -3.407184      6.283509
  C      -5.293271     -3.693051      5.799685
  O      -5.573558     -4.129143      4.658066
  C      -6.503828     -3.547884      6.686627
  F      -7.043032     -2.312423      6.582094
  S      -7.138375     -4.734191      7.556942
  H      -0.386079     -3.754126      0.377744
  H       1.414483     -2.115653      0.687646
  H       1.219435     -0.305846      2.402994
  H      -0.826402     -0.117606      3.764727
  H      -7.187330     -7.866352      4.209519
  H      -9.534386     -7.684971      4.792155
  H     -10.838899     -5.615138      4.232666
  H      -9.733431     -3.775423      3.051170
  H      -0.655123     -3.932997      5.693887
  H      -0.476769     -2.664175      7.754391
  H      -2.516290     -1.855169      8.963710
  H      -4.750132     -2.331392      7.997785
  N      -4.230113     -4.950640      0.764723
  N      -5.336056     -2.747878     -0.963822
  H      -6.245435     -3.068209     -1.306555
  H      -4.846112     -2.360355     -1.773857
  H      -5.532186     -1.962715     -0.335976
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400079740125
  N      -2.626355     -3.844929      1.802988
  C      -2.792111     -4.801999      0.710772
  C      -2.191802     -6.107178      1.218330
  N      -3.051702     -6.449325      2.393386
  C      -4.016088     -7.517996      2.024338
  C      -5.204539     -7.443676      2.937451
  N      -5.701480     -6.062785      2.954124
  Mo     -4.306548     -4.494054      2.848268
  N      -2.915689     -4.705989      4.471868
  C      -1.748771     -5.555452      4.217949
  C      -2.255780     -6.822241      3.580879
  H      -1.242744     -5.810950      5.158907
  H      -1.009597     -5.055577      3.567331
  H      -2.914181     -7.343917      4.286994
  H      -1.438348     -7.501164      3.290426
  H      -5.975574     -8.127972      2.554438
  H      -4.956602     -7.771436      3.963780
  H      -4.335091     -7.317999      0.996653
  H      -3.516835     -8.499443      2.076980
  H      -2.384585     -4.471348     -0.260424
  H      -4.634169     -4.137883      0.244838
  H      -1.149314     -5.979369      1.535150
  H      -2.243494     -6.909074      0.470360
  C      -1.666364     -2.931037      1.936604
  C      -0.496779     -2.963251      1.115284
  C       0.509541     -2.043918      1.293275
  C       0.404631     -1.019500      2.268262
  C      -0.731391     -0.919437      3.032717
  C      -1.803406     -1.847313      2.891304
  C      -3.072452     -1.652631      3.491298
  O      -4.067027     -2.454449      3.410234
  C      -3.442746     -0.415822      4.254738
  F      -4.608842      0.086205      3.801721
  S      -2.700370      0.180479      5.553272
  C      -7.030531     -5.922757      3.239251
  C      -7.728586     -6.972186      3.906133
  C      -9.059809     -6.863525      4.250913
  C      -9.795926     -5.706209      3.932449
  C      -9.172563     -4.680826      3.260848
  C      -7.799819     -4.744946      2.887852
  C      -7.190830     -3.641875      2.221667
  O      -5.916715     -3.475424      2.131037
  C      -7.953023     -2.535362      1.598739
  F      -9.157584     -2.931140      1.103430
  S      -7.466698     -0.995449      1.444350
  C      -2.829228     -3.924873      5.599524
  C      -1.571878     -3.624384      6.194150
  C      -1.470793     -2.892565      7.364255
  C      -2.611709     -2.428705      8.043413
  C      -3.851032     -2.698026      7.502488
  C      -3.985824     -3.410656      6.286343
  C      -5.294186     -3.695855      5.802168
  O      -5.574357     -4.125794      4.658097
  C      -6.504972     -3.557058      6.689711
  F      -7.055274     -2.327318      6.580187
  S      -7.128229     -4.746271      7.564317
  H      -0.391632     -3.750655      0.370114
  H       1.408391     -2.111139      0.677740
  H       1.216676     -0.304276      2.396270
  H      -0.826966     -0.118574      3.762590
  H      -7.185818     -7.860651      4.218421
  H      -9.534246     -7.679621      4.798624
  H     -10.839862     -5.613171      4.230665
  H      -9.733818     -3.775496      3.044919
  H      -0.656014     -3.928972      5.692246
  H      -0.477988     -2.662037      7.754835
  H      -2.517816     -1.858856      8.966940
  H      -4.751950     -2.339066      8.002803
  N      -4.232281     -4.952229      0.765494
  N      -5.321586     -2.741559     -0.966630
  H      -6.231350     -3.059627     -1.310554
  H      -4.830301     -2.354266     -1.775994
  H      -5.516963     -1.956054     -0.338933
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400100494120
  N      -2.627493     -3.846132      1.801500
  C      -2.795825     -4.803468      0.710007
  C      -2.194656     -6.108151      1.218262
  N      -3.053060     -6.449067      2.394852
  C      -4.017916     -7.518068      2.027988
  C      -5.205046     -7.442333      2.942800
  N      -5.701526     -6.061230      2.958135
  Mo     -4.307659     -4.493255      2.850048
  N      -2.916119     -4.704404      4.471838
  C      -1.748643     -5.553192      4.217240
  C      -2.255459     -6.820829      3.581547
  H      -1.240984     -5.807622      5.157538
  H      -1.011164     -5.053150      3.564864
  H      -2.912695     -7.342666      4.288638
  H      -1.437762     -7.499193      3.290530
  H      -5.977409     -8.126672      2.562697
  H      -4.954759     -7.768693      3.969034
  H      -4.338036     -7.319331      1.000417
  H      -3.519009     -8.499659      2.081257
  H      -2.389959     -4.473800     -0.262192
  H      -4.637746     -4.137354      0.249340
  H      -1.151644     -5.979011      1.532758
  H      -2.247012     -6.911551      0.471935
  C      -1.668900     -2.930819      1.933001
  C      -0.501296     -2.960642      1.108569
  C       0.504764     -2.040905      1.285415
  C       0.401837     -1.017998      2.262320
  C      -0.732532     -0.919508      3.029278
  C      -1.804513     -1.847680      2.888757
  C      -3.072603     -1.652942      3.489876
  O      -4.068429     -2.453457      3.409324
  C      -3.441935     -0.415734      4.253562
  F      -4.604047      0.091359      3.796798
  S      -2.700806      0.174546      5.555403
  C      -7.030847     -5.920659      3.242807
  C      -7.728220     -6.967768      3.913674
  C      -9.060054     -6.859844      4.256178
  C      -9.797313     -5.704862      3.931217
  C      -9.174053     -4.681291      3.256859
  C      -7.800464     -4.744804      2.886469
  C      -7.191491     -3.642764      2.218698
  O      -5.916927     -3.475837      2.130734
  C      -7.952096     -2.538125      1.591799
  F      -9.156953     -2.934835      1.097201
  S      -7.465963     -0.998380      1.433242
  C      -2.830072     -3.925114      5.601036
  C      -1.572572     -3.623215      6.194512
  C      -1.471221     -2.894072      7.366241
  C      -2.612148     -2.434329      8.048039
  C      -3.851697     -2.705108      7.508233
  C      -3.986782     -3.414975      6.290569
  C      -5.295581     -3.698741      5.806416
  O      -5.576740     -4.120875      4.659710
  C      -6.506107     -3.567660      6.695397
  F      -7.072920     -2.346838      6.576075
  S      -7.112738     -4.758583      7.579628
  H      -0.397734     -3.746869      0.361908
  H       1.402049     -2.106384      0.667410
  H       1.214106     -0.302882      2.389447
  H      -0.827452     -0.119678      3.760411
  H      -7.183959     -7.853738      4.230621
  H      -9.534461     -7.673938      4.806831
  H     -10.841945     -5.612449      4.227163
  H      -9.735848     -3.777399      3.036336
  H      -0.657141     -3.924963      5.690081
  H      -0.478461     -2.662336      7.756203
  H      -2.518032     -1.866195      8.972599
  H      -4.752800     -2.349624      8.010707
  N      -4.235591     -4.952992      0.767230
  N      -5.302683     -2.733878     -0.970579
  H      -6.211104     -3.049454     -1.320303
  H      -4.805394     -2.346632     -1.776204
  H      -5.500246     -1.949186     -0.342562
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400126998373
  N      -2.628789     -3.846923      1.799717
  C      -2.799911     -4.803969      0.708524
  C      -2.198374     -6.108918      1.216443
  N      -3.054665     -6.448901      2.394480
  C      -4.020209     -7.518073      2.030865
  C      -5.205072     -7.441230      2.948521
  N      -5.702017     -6.060346      2.962589
  Mo     -4.309655     -4.491600      2.850662
  N      -2.917446     -4.702432      4.470753
  C      -1.749307     -5.550168      4.214932
  C      -2.255426     -6.818667      3.580533
  H      -1.239841     -5.803996      5.154365
  H      -1.013760     -5.049369      3.561062
  H      -2.911230     -7.340735      4.288803
  H      -1.437169     -7.496477      3.289725
  H      -5.978679     -8.126314      2.572400
  H      -4.951574     -7.765938      3.974521
  H      -4.342485     -7.320718      1.003672
  H      -3.521597     -8.499857      2.083862
  H      -2.396262     -4.474794     -0.264725
  H      -4.641900     -4.136482      0.252841
  H      -1.154636     -5.979171      1.528331
  H      -2.252039     -6.912888      0.470821
  C      -1.670954     -2.930923      1.929976
  C      -0.504560     -2.959107      1.103612
  C       0.501470     -2.039307      1.280002
  C       0.400030     -1.017566      2.258378
  C      -0.733520     -0.919941      3.026619
  C      -1.805559     -1.848066      2.886144
  C      -3.073358     -1.652277      3.487001
  O      -4.070550     -2.451074      3.407645
  C      -3.441654     -0.412742      4.248126
  F      -4.597233      0.100910      3.782477
  S      -2.705058      0.172260      5.554472
  C      -7.031387     -5.919872      3.247380
  C      -7.727514     -6.964793      3.922576
  C      -9.059723     -6.857859      4.263592
  C      -9.798458     -5.705320      3.932475
  C      -9.175999     -4.683580      3.254653
  C      -7.801785     -4.746226      2.885939
  C      -7.193744     -3.645079      2.216022
  O      -5.918693     -3.476292      2.131212
  C      -7.953413     -2.543585      1.584260
  F      -9.159636     -2.940641      1.093078
  S      -7.466875     -1.004240      1.418448
  C      -2.831728     -3.925246      5.601667
  C      -1.573954     -3.622578      6.194138
  C      -1.471741     -2.896952      7.367956
  C      -2.612480     -2.441356      8.052838
  C      -3.852249     -2.712744      7.513855
  C      -3.988210     -3.419013      6.294320
  C      -5.297963     -3.700410      5.810547
  O      -5.581547     -4.114264      4.661640
  C      -6.507324     -3.575670      6.702113
  F      -7.085026     -2.360660      6.579423
  S      -7.102314     -4.769260      7.591010
  H      -0.402275     -3.744508      0.355864
  H       1.397847     -2.103606      0.660550
  H       1.212615     -0.302789      2.385280
  H      -0.828020     -0.120843      3.758670
  H      -7.181573     -7.848189      4.244036
  H      -9.533727     -7.669844      4.817640
  H     -10.843552     -5.613540      4.226961
  H      -9.739330     -3.781611      3.030272
  H      -0.658834     -3.921268      5.687287
  H      -0.478930     -2.664638      7.757409
  H      -2.517857     -1.875760      8.978897
  H      -4.753290     -2.360636      8.018850
  N      -4.239500     -4.952782      0.768987
  N      -5.279226     -2.724142     -0.973781
  H      -6.184914     -3.036625     -1.333183
  H      -4.772686     -2.334883     -1.772462
  H      -5.481691     -1.942785     -0.343199
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400157221642
  N      -2.630699     -3.847432      1.799048
  C      -2.803900     -4.803769      0.707682
  C      -2.202425     -6.109643      1.213987
  N      -3.056418     -6.449586      2.393113
  C      -4.022888     -7.518538      2.032800
  C      -5.205370     -7.441142      2.953396
  N      -5.703659     -6.060909      2.966536
  Mo     -4.312036     -4.490233      2.851409
  N      -2.919016     -4.701896      4.470037
  C      -1.750444     -5.548383      4.212363
  C      -2.255796     -6.817421      3.578601
  H      -1.239300     -5.802346      5.150868
  H      -1.016555     -5.046385      3.557632
  H      -2.910177     -7.339772      4.288003
  H      -1.436958     -7.494833      3.288376
  H      -5.979405     -8.127593      2.580598
  H      -4.949308     -7.764445      3.979222
  H      -4.347695     -7.322084      1.006175
  H      -3.524497     -8.500542      2.084643
  H      -2.402696     -4.474207     -0.266386
  H      -4.645957     -4.135374      0.256521
  H      -1.158068     -5.980147      1.524042
  H      -2.257486     -6.912943      0.467762
  C      -1.673137     -2.931065      1.928294
  C      -0.507200     -2.958812      1.101182
  C       0.498285     -2.038202      1.276340
  C       0.396987     -1.015847      2.254153
  C      -0.736327     -0.918502      3.022856
  C      -1.807608     -1.847589      2.883416
  C      -3.075226     -1.651096      3.484501
  O      -4.072808     -2.449247      3.408408
  C      -3.442500     -0.408283      4.241516
  F      -4.591699      0.110824      3.765822
  S      -2.711043      0.174229      5.551258
  C      -7.032879     -5.920988      3.251418
  C      -7.728302     -6.964989      3.928619
  C      -9.060671     -6.858699      4.268783
  C      -9.800291     -5.707500      3.934412
  C      -9.178496     -4.686715      3.254466
  C      -7.803871     -4.748643      2.886855
  C      -7.196728     -3.647901      2.215525
  O      -5.921347     -3.476626      2.134574
  C      -7.955869     -2.550267      1.577909
  F      -9.164655     -2.946659      1.093206
  S      -7.466620     -1.012479      1.400397
  C      -2.833014     -3.925926      5.601912
  C      -1.574705     -3.623488      6.193342
  C      -1.470842     -2.900383      7.368601
  C      -2.610987     -2.446769      8.055866
  C      -3.851121     -2.717796      7.517644
  C      -3.988759     -3.421752      6.297140
  C      -5.299789     -3.701366      5.814583
  O      -5.586720     -4.111043      4.665321
  C      -6.507301     -3.579124      6.709113
  F      -7.094156     -2.369244      6.580274
  S      -7.092542     -4.771398      7.606561
  H      -0.405132     -3.744731      0.353912
  H       1.394400     -2.102180      0.656464
  H       1.209170     -0.300468      2.380108
  H      -0.830910     -0.118944      3.754439
  H      -7.181588     -7.847147      4.252335
  H      -9.534478     -7.669584      4.824588
  H     -10.845580     -5.615947      4.228263
  H      -9.743507     -3.786270      3.028323
  H      -0.659834     -3.920575      5.685041
  H      -0.477704     -2.668504      7.757434
  H      -2.515462     -1.883065      8.982979
  H      -4.751705     -2.367285      8.024629
  N      -4.243457     -4.952355      0.771326
  N      -5.252762     -2.712587     -0.974229
  H      -6.152775     -3.021238     -1.350611
  H      -4.731249     -2.318956     -1.760803
  H      -5.464425     -1.937082     -0.339524
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400189073189
  N      -2.633270     -3.848018      1.799383
  C      -2.807110     -4.803564      0.707489
  C      -2.206134     -6.110679      1.211355
  N      -3.058146     -6.451404      2.391053
  C      -4.025454     -7.519994      2.033340
  C      -5.205992     -7.442820      2.956339
  N      -5.706044     -6.063433      2.969053
  Mo     -4.314520     -4.490406      2.851567
  N      -2.921090     -4.703416      4.469546
  C      -1.752167     -5.548619      4.210012
  C      -2.256706     -6.817820      3.576218
  H      -1.239993     -5.803094      5.147884
  H      -1.019222     -5.045330      3.555281
  H      -2.910043     -7.340468      4.286365
  H      -1.437404     -7.494994      3.286624
  H      -5.979533     -8.130946      2.585427
  H      -4.948527     -7.765134      3.982112
  H      -4.352649     -7.323781      1.007365
  H      -3.526999     -8.502103      2.083493
  H      -2.407843     -4.472725     -0.266891
  H      -4.648909     -4.134687      0.259347
  H      -1.161351     -5.982562      1.520726
  H      -2.262675     -6.912168      0.463329
  C      -1.675498     -2.931481      1.927771
  C      -0.509304     -2.960127      1.101151
  C       0.495269     -2.038095      1.274476
  C       0.392777     -1.013579      2.249852
  C      -0.740848     -0.915863      3.018252
  C      -1.810778     -1.846634      2.880706
  C      -3.078333     -1.650176      3.482616
  O      -4.074996     -2.449148      3.410645
  C      -3.445028     -0.404691      4.235947
  F      -4.591107      0.116196      3.753649
  S      -2.717377      0.179103      5.546742
  C      -7.034930     -5.924223      3.254314
  C      -7.729878     -6.968551      3.931633
  C      -9.061962     -6.862146      4.272665
  C      -9.801705     -5.710921      3.938888
  C      -9.180742     -4.690262      3.257754
  C      -7.806440     -4.752111      2.889166
  C      -7.200041     -3.651464      2.216724
  O      -5.924604     -3.477724      2.138810
  C      -7.959399     -2.557347      1.573899
  F      -9.171160     -2.952333      1.097090
  S      -7.465857     -1.021972      1.383112
  C      -2.834206     -3.926958      5.601083
  C      -1.575309     -3.624574      6.191238
  C      -1.469778     -2.901746      7.366606
  C      -2.609198     -2.448020      8.055104
  C      -3.849728     -2.718785      7.517760
  C      -3.989008     -3.422692      6.297550
  C      -5.301215     -3.701546      5.816738
  O      -5.591600     -4.111215      4.668665
  C      -6.506402     -3.577468      6.714374
  F      -7.092309     -2.366772      6.586778
  S      -7.091325     -4.768311      7.614006
  H      -0.406336     -3.747761      0.355803
  H       1.391708     -2.102646      0.655121
  H       1.203948     -0.296816      2.374362
  H      -0.835903     -0.114709      3.748031
  H      -7.183316     -7.850974      4.254898
  H      -9.535409     -7.672981      4.828878
  H     -10.846628     -5.618842      4.233885
  H      -9.747182     -3.790508      3.032657
  H      -0.660464     -3.921404      5.682705
  H      -0.476171     -2.670270      7.754448
  H      -2.512810     -1.884773      8.982403
  H      -4.749695     -2.367940      8.025671
  N      -4.247006     -4.952561      0.773094
  N      -5.223322     -2.698398     -0.970266
  H      -6.115706     -3.001715     -1.368354
  H      -4.684708     -2.296415     -1.740777
  H      -5.446893     -1.931369     -0.329373
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400221884234
  N      -2.636777     -3.849051      1.801180
  C      -2.809999     -4.804161      0.708793
  C      -2.209300     -6.112117      1.210205
  N      -3.059981     -6.454203      2.390337
  C      -4.028035     -7.522326      2.033749
  C      -5.207771     -7.445653      2.957837
  N      -5.709166     -6.066913      2.970499
  Mo     -4.316645     -4.492652      2.852976
  N      -2.922722     -4.707475      4.470577
  C      -1.753679     -5.551601      4.209388
  C      -2.257887     -6.820563      3.574966
  H      -1.240959     -5.806573      5.146923
  H      -1.021008     -5.047389      3.555016
  H      -2.910580     -7.343630      4.285379
  H      -1.438486     -7.497502      3.285061
  H      -5.980163     -8.135084      2.586718
  H      -4.950516     -7.767547      3.983761
  H      -4.356692     -7.325573      1.008312
  H      -3.529466     -8.504471      2.082448
  H      -2.412080     -4.471607     -0.265517
  H      -4.651508     -4.134972      0.263139
  H      -1.164388     -5.985613      1.519904
  H      -2.266877     -6.911687      0.460225
  C      -1.679125     -2.931656      1.927700
  C      -0.513000     -2.961526      1.101234
  C       0.489857     -2.036833      1.270932
  C       0.385446     -1.008824      2.242307
  C      -0.747948     -0.911001      3.011222
  C      -1.815617     -1.844845      2.877786
  C      -3.082380     -1.650172      3.482811
  O      -4.076725     -2.451869      3.416017
  C      -3.448977     -0.403907      4.234857
  F      -4.596707      0.114619      3.752928
  S      -2.720898      0.183707      5.543528
  C      -7.037802     -5.927961      3.255630
  C      -7.733177     -6.973532      3.930928
  C      -9.064988     -6.866380      4.272878
  C      -9.803968     -5.714079      3.942093
  C      -9.183107     -4.692752      3.261551
  C      -7.809267     -4.754996      2.892004
  C      -7.202457     -3.654138      2.219710
  O      -5.927148     -3.479028      2.144909
  C      -7.961642     -2.562402      1.572227
  F      -9.176026     -2.955861      1.102604
  S      -7.462571     -1.030248      1.368199
  C      -2.834171     -3.928790      5.600503
  C      -1.574563     -3.625914      6.188699
  C      -1.467449     -2.900667      7.362586
  C      -2.605960     -2.444772      8.051124
  C      -3.847109     -2.716071      7.515411
  C      -3.987957     -3.422791      6.297103
  C      -5.300989     -3.702874      5.818671
  O      -5.593935     -4.117075      4.673048
  C      -6.504176     -3.574526      6.718482
  F      -7.091250     -2.364678      6.585038
  S      -7.087018     -4.759797      7.626660
  H      -0.408413     -3.751776      0.358909
  H       1.386349     -2.102137      0.651730
  H       1.194775     -0.289461      2.363761
  H      -0.843657     -0.107364      3.738141
  H      -7.187692     -7.857418      4.251868
  H      -9.538431     -7.678209      4.827708
  H     -10.848449     -5.621031      4.238379
  H      -9.749808     -3.792643      3.038728
  H      -0.659891     -3.924099      5.680640
  H      -0.473207     -2.669209      7.748794
  H      -2.508699     -1.879859      8.977326
  H      -4.746383     -2.363343      8.023303
  N      -4.249768     -4.954038      0.775186
  N      -5.192010     -2.683233     -0.963122
  H      -6.073249     -2.979879     -1.389892
  H      -4.632117     -2.270603     -1.712534
  H      -5.431557     -1.925580     -0.316813
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400257435977
  N      -2.640607     -3.850628      1.803651
  C      -2.812757     -4.805312      0.710693
  C      -2.212245     -6.114027      1.209514
  N      -3.062040     -6.457631      2.389845
  C      -4.030446     -7.525400      2.033010
  C      -5.210106     -7.449807      2.957227
  N      -5.712218     -6.071409      2.970550
  Mo     -4.318937     -4.496814      2.853075
  N      -2.925208     -4.712497      4.471564
  C      -1.755942     -5.555918      4.209481
  C      -2.259785     -6.824639      3.574171
  H      -1.243384     -5.810942      5.147184
  H      -1.022840     -5.051345      3.555775
  H      -2.912391     -7.348193      4.284252
  H      -1.440378     -7.501229      3.283504
  H      -5.981168     -8.139975      2.584533
  H      -4.953854     -7.771860      3.983290
  H      -4.359880     -7.327354      1.008062
  H      -3.531660     -8.507499      2.080300
  H      -2.415498     -4.470485     -0.263120
  H      -4.653497     -4.135331      0.265407
  H      -1.167216     -5.989758      1.519757
  H      -2.271195     -6.911617      0.457545
  C      -1.682567     -2.932770      1.928465
  C      -0.516176     -2.964715      1.102879
  C       0.485106     -2.037404      1.268991
  C       0.378333     -1.005473      2.235680
  C      -0.755193     -0.906863      3.004547
  C      -1.820691     -1.843570      2.875257
  C      -3.086936     -1.650901      3.482831
  O      -4.078131     -2.456282      3.420837
  C      -3.454580     -0.404735      4.234101
  F      -4.606604      0.108518      3.755967
  S      -2.725059      0.188481      5.539533
  C      -7.040683     -5.932724      3.256042
  C      -7.735850     -6.979914      3.929404
  C      -9.067271     -6.872264      4.273189
  C      -9.805654     -5.718870      3.946505
  C      -9.185441     -4.696506      3.266547
  C      -7.812503     -4.758938      2.894835
  C      -7.205127     -3.657689      2.222795
  O      -5.929863     -3.481881      2.150578
  C      -7.964023     -2.567324      1.572095
  F      -9.181141     -2.958922      1.109736
  S      -7.459308     -1.038486      1.355772
  C      -2.834176     -3.929832      5.598637
  C      -1.573758     -3.625278      6.183871
  C      -1.465205     -2.895529      7.355027
  C      -2.602607     -2.436772      8.043247
  C      -3.844635     -2.709712      7.510096
  C      -3.986844     -3.421138      6.294668
  C      -5.300403     -3.703677      5.819051
  O      -5.595072     -4.124501      4.676399
  C      -6.501648     -3.569468      6.720853
  F      -7.080066     -2.354567      6.591477
  S      -7.091171     -4.752134      7.627664
  H      -0.409516     -3.757907      0.364041
  H       1.381904     -2.104062      0.650378
  H       1.185924     -0.283665      2.354235
  H      -0.851751     -0.100304      3.728060
  H      -7.191174     -7.865299      4.247333
  H      -9.540035     -7.685563      4.826508
  H     -10.849486     -5.624900      4.244841
  H      -9.752117     -3.795710      3.046740
  H      -0.659448     -3.925528      5.676399
  H      -0.470203     -2.663136      7.738735
  H      -2.504425     -1.868741      8.967455
  H      -4.743084     -2.354428      8.017638
  N      -4.253510     -4.956078      0.776351
  N      -5.160433     -2.665140     -0.949959
  H      -6.027237     -2.951465     -1.411914
  H      -4.577014     -2.236235     -1.671954
  H      -5.419887     -1.920210     -0.296364
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400290742071
  N      -2.644733     -3.851938      1.805431
  C      -2.815709     -4.807453      0.712534
  C      -2.214394     -6.115383      1.210928
  N      -3.063909     -6.459851      2.392086
  C      -4.032470     -7.527737      2.034656
  C      -5.212723     -7.452241      2.958510
  N      -5.714758     -6.073737      2.971697
  Mo     -4.320493     -4.500738      2.855670
  N      -2.925690     -4.717434      4.473613
  C      -1.756415     -5.560318      4.211002
  C      -2.260605     -6.828482      3.575230
  H      -1.243703     -5.815042      5.148725
  H      -1.023245     -5.055741      3.557233
  H      -2.912872     -7.352787      4.285046
  H      -1.441539     -7.504485      3.282391
  H      -5.983151     -8.142481      2.584605
  H      -4.957113     -7.774054      3.984789
  H      -4.361847     -7.329055      1.009847
  H      -3.533532     -8.509709      2.082080
  H      -2.418974     -4.471814     -0.261205
  H      -4.657331     -4.139226      0.268645
  H      -1.169424     -5.991512      1.521412
  H      -2.273608     -6.912798      0.458775
  C      -1.687778     -2.932227      1.927104
  C      -0.522848     -2.964149      1.099672
  C       0.476675     -2.034058      1.261370
  C       0.369144     -0.999735      2.225243
  C      -0.762774     -0.901972      2.996612
  C      -1.826287     -1.841654      2.872432
  C      -3.090873     -1.652037      3.484768
  O      -4.079628     -2.460792      3.426340
  C      -3.459094     -0.408293      4.239088
  F      -4.617988      0.098772      3.771172
  S      -2.723102      0.189004      5.539476
  C      -7.043316     -5.934371      3.256580
  C      -7.739119     -6.981992      3.928802
  C      -9.070758     -6.873933      4.271988
  C      -9.808626     -5.720267      3.946089
  C      -9.187859     -4.697453      3.267188
  C      -7.814865     -4.760010      2.896236
  C      -7.206090     -3.658552      2.225355
  O      -5.930995     -3.482676      2.155971
  C      -7.964122     -2.568314      1.572468
  F      -9.180852     -2.960875      1.110156
  S      -7.457791     -1.040878      1.352111
  C      -2.832739     -3.932030      5.598789
  C      -1.571683     -3.625902      6.181623
  C      -1.462382     -2.892468      7.350524
  C      -2.599038     -2.431702      8.038346
  C      -3.841816     -2.706343      7.507543
  C      -3.984890     -3.421602      6.294430
  C      -5.298666     -3.706671      5.820986
  O      -5.593581     -4.132926      4.680281
  C      -6.499303     -3.569249      6.723006
  F      -7.078539     -2.355236      6.587437
  S      -7.087510     -4.747387      7.636240
  H      -0.415318     -3.759019      0.362804
  H       1.372361     -2.100622      0.641145
  H       1.175082     -0.275464      2.340068
  H      -0.859489     -0.093778      3.718227
  H      -7.194962     -7.867884      4.246058
  H      -9.543616     -7.687915      4.824264
  H     -10.852563     -5.625994      4.243991
  H      -9.753431     -3.795941      3.047468
  H      -0.657998     -3.927796      5.674066
  H      -0.466871     -2.658984      7.732266
  H      -2.500212     -1.860753      8.960705
  H      -4.739707     -2.349443      8.014913
  N      -4.254889     -4.959131      0.778629
  N      -5.131296     -2.653297     -0.942965
  H      -5.981019     -2.932636     -1.439709
  H      -4.524646     -2.211406     -1.637713
  H      -5.413791     -1.917829     -0.287973
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400323055725
  N      -2.648796     -3.853769      1.806125
  C      -2.819893     -4.809768      0.713578
  C      -2.217018     -6.116811      1.211932
  N      -3.066320     -6.461667      2.393827
  C      -4.034160     -7.530235      2.034813
  C      -5.215272     -7.455247      2.957708
  N      -5.716044     -6.076072      2.971885
  Mo     -4.322915     -4.505577      2.855046
  N      -2.927765     -4.720057      4.474028
  C      -1.758170     -5.563140      4.212079
  C      -2.262285     -6.831553      3.576318
  H      -1.245658     -5.816573      5.150236
  H      -1.024786     -5.059277      3.557840
  H      -2.914502     -7.356627      4.285566
  H      -1.443295     -7.506674      3.281410
  H      -5.986069     -8.144338      2.582631
  H      -4.959791     -7.777553      3.983838
  H      -4.362797     -7.330851      1.009962
  H      -3.534988     -8.511986      2.082881
  H      -2.423509     -4.473346     -0.260071
  H      -4.662239     -4.141816      0.269530
  H      -1.171819     -5.992858      1.521417
  H      -2.276910     -6.915002      0.460617
  C      -1.691776     -2.933736      1.926152
  C      -0.527617     -2.966204      1.097966
  C       0.471541     -2.035147      1.257662
  C       0.363902     -0.999740      2.220123
  C      -0.767395     -0.901625      2.992389
  C      -1.830352     -1.842112      2.870566
  C      -3.094440     -1.653847      3.483986
  O      -4.081437     -2.465091      3.426942
  C      -3.464726     -0.411828      4.239372
  F      -4.628886      0.089445      3.779302
  S      -2.724457      0.189153      5.536234
  C      -7.044886     -5.936475      3.257790
  C      -7.739063     -6.983702      3.932047
  C      -9.070974     -6.876982      4.275209
  C      -9.810125     -5.724869      3.947479
  C      -9.190469     -4.702114      3.267445
  C      -7.817498     -4.763308      2.896623
  C      -7.208495     -3.661813      2.225489
  O      -5.933056     -3.486179      2.158194
  C      -7.965168     -2.571792      1.571237
  F      -9.182930     -2.964926      1.111257
  S      -7.458505     -1.045128      1.346614
  C      -2.832405     -3.931350      5.596912
  C      -1.570563     -3.622877      6.176441
  C      -1.460299     -2.885862      7.343060
  C      -2.595898     -2.424268      8.031508
  C      -3.839758     -2.701160      7.503901
  C      -3.983777     -3.419732      6.292735
  C      -5.297520     -3.707639      5.821586
  O      -5.591620     -4.138655      4.682337
  C      -6.498024     -3.567813      6.723565
  F      -7.067100     -2.348077      6.596285
  S      -7.094881     -4.747861      7.628265
  H      -0.419760     -3.761834      0.362001
  H       1.366644     -2.102172      0.636659
  H       1.169608     -0.274954      2.333490
  H      -0.864334     -0.092665      3.713142
  H      -7.193395     -7.868199      4.250537
  H      -9.542462     -7.691004      4.828568
  H     -10.854273     -5.631508      4.244969
  H      -9.755798     -3.800888      3.046045
  H      -0.658012     -3.926104      5.667693
  H      -0.464212     -2.650527      7.722226
  H      -2.495990     -1.850596      8.952044
  H      -4.736872     -2.343574      8.012025
  N      -4.259544     -4.962088      0.779197
  N      -5.105260     -2.636501     -0.929014
  H      -5.935143     -2.901819     -1.465648
  H      -4.473961     -2.176023     -1.589202
  H      -5.413276     -1.915320     -0.269226
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400345814880
  N      -2.652138     -3.855058      1.803927
  C      -2.824134     -4.812239      0.711835
  C      -2.219713     -6.118040      1.211706
  N      -3.068321     -6.462137      2.394606
  C      -4.035737     -7.531642      2.036911
  C      -5.216215     -7.455867      2.960733
  N      -5.716677     -6.076446      2.974367
  Mo     -4.325325     -4.506698      2.855275
  N      -2.928543     -4.719485      4.472875
  C      -1.758760     -5.562302      4.210803
  C      -2.262849     -6.831229      3.576377
  H      -1.245130     -5.814890      5.148509
  H      -1.026631     -5.058425      3.555192
  H      -2.914113     -7.356520      4.286363
  H      -1.443751     -7.505920      3.280827
  H      -5.988225     -8.144693      2.587848
  H      -4.958815     -7.777361      3.986672
  H      -4.364798     -7.333695      1.011936
  H      -3.536346     -8.513202      2.086115
  H      -2.428838     -4.476617     -0.262517
  H      -4.667835     -4.146674      0.269572
  H      -1.174347     -5.992293      1.519831
  H      -2.279199     -6.917717      0.461926
  C      -1.696021     -2.934152      1.922527
  C      -0.533186     -2.965295      1.092310
  C       0.465881     -2.034025      1.251005
  C       0.359534     -0.999368      2.214460
  C      -0.770661     -0.902031      2.988347
  C      -1.833635     -1.842654      2.867451
  C      -3.097167     -1.654497      3.481542
  O      -4.084629     -2.465482      3.424833
  C      -3.467739     -0.412380      4.236747
  F      -4.631496      0.089221      3.776713
  S      -2.726542      0.187945      5.533430
  C      -7.045632     -5.936700      3.261093
  C      -7.738358     -6.982004      3.939316
  C      -9.070533     -6.876386      4.281692
  C      -9.811217     -5.726462      3.949050
  C      -9.192452     -4.705130      3.266210
  C      -7.819034     -4.765413      2.896367
  C      -7.211012     -3.664622      2.223304
  O      -5.935299     -3.487842      2.157636
  C      -7.967056     -2.576717      1.566121
  F      -9.185377     -2.971080      1.107682
  S      -7.461812     -1.050007      1.337448
  C      -2.833002     -3.931244      5.596194
  C      -1.570859     -3.622059      6.174756
  C      -1.459964     -2.886030      7.341882
  C      -2.595271     -2.426166      8.031920
  C      -3.839447     -2.703521      7.505292
  C      -3.984228     -3.420893      6.293537
  C      -5.298438     -3.708729      5.823295
  O      -5.592994     -4.138296      4.683620
  C      -6.498703     -3.570602      6.725841
  F      -7.067019     -2.350404      6.601919
  S      -7.095826     -4.753008      7.627450
  H      -0.426391     -3.760349      0.355550
  H       1.359968     -2.100179      0.628448
  H       1.165406     -0.274646      2.327079
  H      -0.867276     -0.093745      3.709924
  H      -7.190924     -7.864186      4.261371
  H      -9.541325     -7.688763      4.837991
  H     -10.855748     -5.634027      4.245467
  H      -9.758558     -3.805239      3.041377
  H      -0.658868     -3.924236      5.664390
  H      -0.463807     -2.650020      7.720447
  H      -2.494717     -1.853116      8.952780
  H      -4.736265     -2.347382      8.014927
  N      -4.262690     -4.964940      0.780025
  N      -5.077504     -2.622327     -0.920698
  H      -5.895509     -2.877341     -1.480190
  H      -4.430112     -2.153493     -1.559045
  H      -5.399744     -1.910711     -0.257153
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400363656885
  N      -2.654903     -3.855970      1.800466
  C      -2.828554     -4.814008      0.709424
  C      -2.222055     -6.118613      1.211285
  N      -3.070196     -6.461927      2.394650
  C      -4.036400     -7.532769      2.037642
  C      -5.216589     -7.456522      2.961614
  N      -5.716350     -6.076727      2.975519
  Mo     -4.327779     -4.507387      2.854211
  N      -2.929103     -4.716665      4.471072
  C      -1.759539     -5.560220      4.209301
  C      -2.263784     -6.829895      3.576285
  H      -1.244977     -5.812243      5.146576
  H      -1.028502     -5.056657      3.552260
  H      -2.914392     -7.355005      4.287059
  H      -1.444616     -7.504580      3.280908
  H      -5.990316     -8.144378      2.590735
  H      -4.957494     -7.778086      3.987164
  H      -4.365044     -7.336719      1.012193
  H      -3.536476     -8.513952      2.088564
  H      -2.434427     -4.479871     -0.265816
  H      -4.673255     -4.150228      0.269168
  H      -1.176577     -5.989726      1.517629
  H      -2.280311     -6.920522      0.463780
  C      -1.699015     -2.935379      1.919275
  C      -0.536904     -2.965239      1.087707
  C       0.463107     -2.035328      1.247490
  C       0.358704     -1.002684      2.213479
  C      -0.770997     -0.905679      2.987995
  C      -1.835177     -1.844790      2.865655
  C      -3.098918     -1.655595      3.478444
  O      -4.087821     -2.465138      3.420268
  C      -3.470015     -0.412645      4.232419
  F      -4.632193      0.089914      3.770368
  S      -2.728764      0.187213      5.529242
  C      -7.045376     -5.937466      3.264096
  C      -7.735771     -6.980739      3.947021
  C      -9.068101     -6.877035      4.289124
  C      -9.811084     -5.729764      3.951157
  C      -9.193853     -4.709864      3.265026
  C      -7.819951     -4.768619      2.895813
  C      -7.214025     -3.668413      2.220273
  O      -5.937871     -3.490432      2.154852
  C      -7.970040     -2.582699      1.561609
  F      -9.189444     -2.978048      1.105352
  S      -7.467715     -1.055119      1.330072
  C      -2.833841     -3.929583      5.595185
  C      -1.571457     -3.621227      6.173961
  C      -1.459740     -2.886731      7.341825
  C      -2.594786     -2.427452      8.032826
  C      -3.839101     -2.703736      7.506167
  C      -3.984766     -3.419524      6.293651
  C      -5.299066     -3.707527      5.823898
  O      -5.592890     -4.137680      4.684268
  C      -6.500025     -3.569699      6.725454
  F      -7.067640     -2.349443      6.601943
  S      -7.098617     -4.752643      7.625761
  H      -0.431831     -3.758805      0.349060
  H       1.356628     -2.100736      0.624044
  H       1.165686     -0.279359      2.327087
  H      -0.867075     -0.099119      3.711609
  H      -7.185820     -7.860091      4.272802
  H      -9.537827     -7.687569      4.848910
  H     -10.855984     -5.638950      4.246739
  H      -9.761385     -3.811789      3.036502
  H      -0.660051     -3.923208      5.662418
  H      -0.463613     -2.651189      7.720739
  H      -2.493377     -1.855358      8.954180
  H      -4.735606     -2.348371      8.016894
  N      -4.267218     -4.967499      0.779756
  N      -5.059983     -2.607817     -0.912503
  H      -5.867089     -2.849640     -1.493283
  H      -4.396279     -2.132641     -1.528889
  H      -5.394075     -1.906279     -0.244061
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400372642148
  N      -2.657816     -3.857143      1.798129
  C      -2.831680     -4.815747      0.707540
  C      -2.224432     -6.119986      1.209947
  N      -3.071868     -6.463120      2.393519
  C      -4.037467     -7.534824      2.037959
  C      -5.217012     -7.458525      2.962572
  N      -5.717205     -6.078908      2.976371
  Mo     -4.330136     -4.508522      2.853313
  N      -2.930087     -4.715991      4.469557
  C      -1.760665     -5.559444      4.207251
  C      -2.264870     -6.829598      3.575242
  H      -1.245300     -5.811378      5.144115
  H      -1.030402     -5.055662      3.549574
  H      -2.914877     -7.354277      4.286907
  H      -1.445635     -7.504545      3.280605
  H      -5.991086     -8.146645      2.592877
  H      -4.957248     -7.779842      3.988044
  H      -4.366609     -7.340242      1.012378
  H      -3.536794     -8.515609      2.089437
  H      -2.438436     -4.481991     -0.268125
  H      -4.676131     -4.153349      0.268078
  H      -1.179042     -5.989766      1.516109
  H      -2.281820     -6.922251      0.462788
  C      -1.702051     -2.936515      1.916680
  C      -0.540138     -2.966194      1.084681
  C       0.459892     -2.036353      1.244189
  C       0.355865     -1.003757      2.210369
  C      -0.773680     -0.906820      2.985128
  C      -1.837912     -1.845868      2.862864
  C      -3.101754     -1.656325      3.475530
  O      -4.090736     -2.465623      3.417805
  C      -3.472751     -0.412285      4.228113
  F      -4.634343      0.090131      3.764144
  S      -2.732190      0.188982      5.524452
  C      -7.046050     -5.940173      3.266401
  C      -7.735007     -6.982867      3.951417
  C      -9.066959     -6.879456      4.294950
  C      -9.810845     -5.732945      3.956173
  C      -9.194980     -4.713731      3.267733
  C      -7.821418     -4.772273      2.897057
  C      -7.217041     -3.672447      2.219381
  O      -5.940889     -3.493134      2.153712
  C      -7.973967     -2.589188      1.558512
  F      -9.194858     -2.984380      1.106454
  S      -7.471541     -1.062254      1.320799
  C      -2.834986     -3.929090      5.593613
  C      -1.572459     -3.621270      6.172614
  C      -1.460137     -2.886912      7.340452
  C      -2.595070     -2.426950      8.031496
  C      -3.839326     -2.702516      7.504583
  C      -3.985623     -3.418273      6.292194
  C      -5.300190     -3.706486      5.823050
  O      -5.594493     -4.138389      4.684301
  C      -6.500619     -3.566364      6.724935
  F      -7.063210     -2.343310      6.605389
  S      -7.103995     -4.749056      7.622507
  H      -0.435493     -3.759817      0.346014
  H       1.353309     -2.101615      0.620577
  H       1.162845     -0.280412      2.323779
  H      -0.869561     -0.100356      3.708872
  H      -7.184233     -7.861547      4.277701
  H      -9.535878     -7.689219      4.856513
  H     -10.855411     -5.642254      4.252968
  H      -9.763820     -3.816586      3.038934
  H      -0.661000     -3.923453      5.661255
  H      -0.463980     -2.651825      7.719532
  H      -2.493261     -1.855092      8.952953
  H      -4.735664     -2.346601      8.015279
  N      -4.270601     -4.970241      0.779178
  N      -5.036195     -2.591602     -0.900947
  H      -5.832889     -2.819441     -1.501378
  H      -4.357854     -2.109542     -1.495485
  H      -5.379926     -1.900829     -0.226240
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400386208222
  N      -2.659697     -3.857101      1.795002
  C      -2.833856     -4.815740      0.705558
  C      -2.225751     -6.119747      1.208474
  N      -3.073007     -6.463032      2.391916
  C      -4.037358     -7.535985      2.036831
  C      -5.216904     -7.460298      2.961241
  N      -5.717171     -6.080703      2.975931
  Mo     -4.332202     -4.509376      2.851856
  N      -2.930269     -4.714062      4.468192
  C      -1.761470     -5.558227      4.205550
  C      -2.265916     -6.828504      3.574012
  H      -1.245920     -5.810736      5.142161
  H      -1.031275     -5.054490      3.547812
  H      -2.915744     -7.352615      4.286296
  H      -1.446818     -7.503993      3.280221
  H      -5.991389     -8.147956      2.591495
  H      -4.957369     -7.782520      3.986506
  H      -4.366197     -7.342881      1.010871
  H      -3.535284     -8.516013      2.089215
  H      -2.441485     -4.483116     -0.270754
  H      -4.678490     -4.155481      0.267333
  H      -1.180601     -5.987286      1.514607
  H      -2.281522     -6.922803      0.462089
  C      -1.703409     -2.937565      1.914939
  C      -0.541289     -2.966948      1.082947
  C       0.459738     -2.038705      1.244401
  C       0.356754     -1.007765      2.212630
  C      -0.773016     -0.910775      2.987034
  C      -1.838538     -1.848096      2.862495
  C      -3.103280     -1.657396      3.473580
  O      -4.093228     -2.465338      3.413606
  C      -3.474000     -0.412661      4.225424
  F      -4.635702      0.089112      3.760822
  S      -2.733405      0.190601      5.520722
  C      -7.045855     -5.942951      3.268100
  C      -7.732837     -6.985426      3.955106
  C      -9.064346     -6.882627      4.300484
  C      -9.809623     -5.737068      3.961362
  C      -9.195567     -4.718148      3.270816
  C      -7.822353     -4.776143      2.898482
  C      -7.220019     -3.676302      2.219004
  O      -5.944167     -3.495689      2.151355
  C      -7.979161     -2.594610      1.558443
  F      -9.199934     -2.991095      1.107238
  S      -7.479426     -1.066773      1.320265
  C      -2.835638     -3.927974      5.592448
  C      -1.573035     -3.622542      6.173210
  C      -1.460312     -2.888417      7.340998
  C      -2.595275     -2.425836      8.030808
  C      -3.839196     -2.698704      7.502260
  C      -3.985908     -3.414436      6.289934
  C      -5.300117     -3.702756      5.820340
  O      -5.592938     -4.139231      4.682973
  C      -6.501117     -3.557544      6.720376
  F      -7.054780     -2.329853      6.604537
  S      -7.114480     -4.738081      7.614134
  H      -0.437642     -3.759462      0.342927
  H       1.353364     -2.103751      0.621058
  H       1.164589     -0.285639      2.327629
  H      -0.868189     -0.105625      3.712319
  H      -7.180924     -7.863427      4.281343
  H      -9.532134     -7.691823      4.863796
  H     -10.853847     -5.647042      4.259546
  H      -9.765965     -3.822052      3.041825
  H      -0.661420     -3.926157      5.662982
  H      -0.464211     -2.655217      7.721351
  H      -2.493118     -1.854269      8.952403
  H      -4.735431     -2.340701      8.011752
  N      -4.272885     -4.971937      0.777672
  N      -5.029189     -2.581872     -0.895482
  H      -5.810954     -2.795036     -1.520298
  H      -4.333039     -2.092519     -1.462740
  H      -5.387544     -1.902946     -0.216403
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400402541685
  N      -2.663384     -3.858375      1.791661
  C      -2.836950     -4.817128      0.703058
  C      -2.228297     -6.121094      1.205722
  N      -3.075045     -6.464702      2.389213
  C      -4.038334     -7.538832      2.035034
  C      -5.217600     -7.464208      2.959681
  N      -5.718223     -6.084775      2.975630
  Mo     -4.335737     -4.511803      2.849563
  N      -2.931659     -4.713251      4.465907
  C      -1.763405     -5.557809      4.202661
  C      -2.267986     -6.828478      3.571866
  H      -1.247685     -5.810603      5.139153
  H      -1.032983     -5.054282      3.545037
  H      -2.917707     -7.351708      4.284902
  H      -1.448905     -7.504505      3.279203
  H      -5.991860     -8.151756      2.589072
  H      -4.958800     -7.787439      3.984782
  H      -4.367546     -7.346834      1.008983
  H      -3.534601     -8.518019      2.087631
  H      -2.445371     -4.484875     -0.273729
  H      -4.680879     -4.157826      0.265230
  H      -1.183511     -5.987481      1.512813
  H      -2.282706     -6.923989      0.459147
  C      -1.706304     -2.939826      1.912741
  C      -0.543667     -2.969696      1.081365
  C       0.457936     -2.042368      1.244165
  C       0.355102     -1.012008      2.213111
  C      -0.775251     -0.914511      2.986651
  C      -1.841459     -1.850794      2.860488
  C      -3.107274     -1.658959      3.469637
  O      -4.097269     -2.466280      3.408387
  C      -3.477939     -0.412834      4.219282
  F      -4.639301      0.088192      3.752303
  S      -2.739092      0.193377      5.514044
  C      -7.046604     -5.947980      3.270747
  C      -7.730971     -6.990923      3.959581
  C      -9.061582     -6.888199      4.308686
  C      -9.808179     -5.743172      3.971491
  C      -9.196866     -4.724247      3.278234
  C      -7.824802     -4.782017      2.902143
  C      -7.224720     -3.682350      2.219855
  O      -5.949389     -3.500523      2.149711
  C      -7.986664     -2.602925      1.558533
  F      -9.209395     -2.999498      1.113974
  S      -7.486288     -1.076352      1.312591
  C      -2.836929     -3.926644      5.589272
  C      -1.574146     -3.622689      6.170936
  C      -1.460985     -2.887133      7.337656
  C      -2.595776     -2.421140      8.025909
  C      -3.839530     -2.692247      7.496472
  C      -3.986753     -3.409816      6.285213
  C      -5.300768     -3.698957      5.815816
  O      -5.592766     -4.141684      4.680632
  C      -6.501630     -3.547193      6.714782
  F      -7.045973     -2.314658      6.601691
  S      -7.124740     -4.724133      7.606406
  H      -0.440279     -3.761942      0.341022
  H       1.352053     -2.107605      0.621535
  H       1.163379     -0.290573      2.329290
  H      -0.869955     -0.109704      3.712365
  H      -7.178110     -7.868969      4.283986
  H      -9.527499     -7.697398      4.873585
  H     -10.851507     -5.653188      4.272835
  H      -9.769118     -3.829047      3.050548
  H      -0.662245     -3.928141      5.662326
  H      -0.464753     -2.655272      7.718470
  H      -2.493286     -1.848728      8.946920
  H      -4.735603     -2.331395      8.004251
  N      -4.276275     -4.975037      0.775203
  N      -5.006276     -2.562151     -0.878854
  H      -5.761331     -2.747229     -1.543994
  H      -4.282251     -2.059350     -1.397283
  H      -5.387492     -1.904195     -0.191562
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400418982188
  N      -2.666751     -3.860257      1.787866
  C      -2.839629     -4.819191      0.700038
  C      -2.230591     -6.122948      1.202685
  N      -3.076923     -6.466387      2.386530
  C      -4.039238     -7.541678      2.033175
  C      -5.218221     -7.468341      2.958246
  N      -5.719191     -6.089053      2.975444
  Mo     -4.339494     -4.514488      2.846557
  N      -2.933131     -4.711971      4.462748
  C      -1.765331     -5.557111      4.199500
  C      -2.270055     -6.828264      3.569819
  H      -1.249750     -5.809779      5.136140
  H      -1.034297     -5.054261      3.542060
  H      -2.919954     -7.350437      4.283452
  H      -1.450925     -7.504738      3.278249
  H      -5.992112     -8.155788      2.586523
  H      -4.959984     -7.792471      3.983147
  H      -4.369099     -7.350313      1.007219
  H      -3.533917     -8.520072      2.085638
  H      -2.448528     -4.487424     -0.277181
  H      -4.682924     -4.160163      0.262375
  H      -1.186007     -5.989009      1.510472
  H      -2.284540     -6.925759      0.456047
  C      -1.708768     -2.942767      1.910204
  C      -0.545579     -2.973265      1.079616
  C       0.456908     -2.047184      1.244341
  C       0.354398     -1.017816      2.214352
  C      -0.776761     -0.919418      2.986670
  C      -1.844079     -1.854072      2.858189
  C      -3.111402     -1.660429      3.464014
  O      -4.101751     -2.466726      3.400441
  C      -3.482347     -0.412769      4.210847
  F      -4.642402      0.088422      3.740104
  S      -2.746931      0.195396      5.506577
  C      -7.047238     -5.953131      3.273601
  C      -7.728642     -6.996640      3.964526
  C      -9.058258     -6.894128      4.317881
  C      -9.806403     -5.749725      3.983073
  C      -9.198208     -4.730671      3.286983
  C      -7.827571     -4.788116      2.906380
  C      -7.229928     -3.688769      2.220905
  O      -5.955265     -3.506004      2.146983
  C      -7.995408     -2.610900      1.560171
  F      -9.219218     -3.008607      1.121129
  S      -7.495547     -1.084921      1.309173
  C      -2.838310     -3.924574      5.585033
  C      -1.575491     -3.621642      6.167644
  C      -1.462499     -2.884466      7.333205
  C      -2.597238     -2.415533      8.019800
  C      -3.840798     -2.685226      7.489493
  C      -3.988045     -3.404612      6.279061
  C      -5.301674     -3.694491      5.809568
  O      -5.592539     -4.142497      4.676009
  C      -6.502450     -3.537080      6.707581
  F      -7.032104     -2.296807      6.604847
  S      -7.140065     -4.713463      7.589271
  H      -0.442508     -3.764976      0.338666
  H       1.351551     -2.112715      0.622490
  H       1.163550     -0.297658      2.332348
  H      -0.870847     -0.115024      3.712909
  H      -7.174556     -7.874571      4.287009
  H      -9.521797     -7.703557      4.884451
  H     -10.848706     -5.659813      4.287993
  H      -9.772161     -3.836197      3.060897
  H      -0.663240     -3.928809      5.660737
  H      -0.466195     -2.653571      7.714449
  H      -2.494730     -1.842071      8.940139
  H      -4.736803     -2.321834      7.995519
  N      -4.278804     -4.978046      0.771839
  N      -4.983793     -2.542518     -0.859225
  H      -5.701295     -2.692026     -1.572936
  H      -4.229784     -2.021031     -1.312506
  H      -5.397374     -1.912933     -0.163833
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400433476924
  N      -2.667594     -3.862524      1.786174
  C      -2.839974     -4.821690      0.698417
  C      -2.231147     -6.125182      1.201404
  N      -3.077312     -6.467887      2.385639
  C      -4.039572     -7.543347      2.032725
  C      -5.218363     -7.470553      2.958138
  N      -5.719610     -6.091407      2.975525
  Mo     -4.340870     -4.515837      2.844904
  N      -2.933905     -4.711186      4.460512
  C      -1.766085     -5.556663      4.198039
  C      -2.270779     -6.828387      3.569448
  H      -1.250769     -5.808531      5.135054
  H      -1.034566     -5.054566      3.540569
  H      -2.921022     -7.349786      4.283307
  H      -1.451459     -7.505003      3.278662
  H      -5.991781     -8.158250      2.585860
  H      -4.960179     -7.794646      3.983014
  H      -4.370084     -7.351649      1.007041
  H      -3.534026     -8.521668      2.084622
  H      -2.448447     -4.490073     -0.278766
  H      -4.681969     -4.160023      0.261401
  H      -1.186426     -5.992345      1.509171
  H      -2.286119     -6.927859      0.454687
  C      -1.709393     -2.945130      1.908700
  C      -0.545825     -2.976260      1.078781
  C       0.457019     -2.050566      1.244256
  C       0.354376     -1.021272      2.214227
  C      -0.777409     -0.921976      2.985555
  C      -1.845203     -1.855920      2.856069
  C      -3.113359     -1.660986      3.459401
  O      -4.103990     -2.466760      3.394606
  C      -3.484683     -0.412284      4.204058
  F      -4.642945      0.090084      3.729760
  S      -2.752402      0.195872      5.501534
  C      -7.047414     -5.955556      3.274797
  C      -7.727826     -6.999590      3.966124
  C      -9.056810     -6.896889      4.322033
  C      -9.805264     -5.752147      3.989678
  C      -9.198352     -4.732872      3.292706
  C      -7.828713     -4.790518      2.909086
  C      -7.232185     -3.691780      2.221504
  O      -5.957871     -3.509454      2.143981
  C      -7.999670     -2.614027      1.561892
  F      -9.224275     -3.012216      1.126658
  S      -7.499604     -1.088509      1.308556
  C      -2.839227     -3.922929      5.582047
  C      -1.576646     -3.619519      6.164897
  C      -1.464443     -2.881260      7.329802
  C      -2.599372     -2.411852      8.015598
  C      -3.842806     -2.681973      7.485170
  C      -3.989435     -3.402394      6.275010
  C      -5.302776     -3.692628      5.805312
  O      -5.593438     -4.141045      4.671657
  C      -6.503593     -3.535287      6.703399
  F      -7.028509     -2.292416      6.606503
  S      -7.145432     -4.713562      7.579187
  H      -0.442582     -3.768029      0.337936
  H       1.351994     -2.116515      0.622926
  H       1.164006     -0.301784      2.333082
  H      -0.871376     -0.117282      3.711489
  H      -7.173477     -7.877882      4.287047
  H      -9.519180     -7.706868      4.888794
  H     -10.846883     -5.661847      4.296823
  H      -9.772565     -3.838158      3.068237
  H      -0.664102     -3.927144      5.658818
  H      -0.468204     -2.650058      7.711077
  H      -2.497326     -1.837529      8.935450
  H      -4.738959     -2.318144      7.990497
  N      -4.279319     -4.979752      0.769518
  N      -4.972936     -2.530448     -0.845352
  H      -5.669125     -2.658347     -1.583806
  H      -4.205310     -1.997621     -1.261311
  H      -5.404818     -1.919796     -0.143950
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400455363018
  N      -2.666772     -3.867208      1.785095
  C      -2.838376     -4.827318      0.697167
  C      -2.230507     -6.129966      1.201796
  N      -3.076782     -6.470558      2.386600
  C      -4.039735     -7.545480      2.034271
  C      -5.218319     -7.472377      2.960027
  N      -5.719933     -6.093445      2.976020
  Mo     -4.340599     -4.516973      2.843831
  N      -2.934490     -4.710587      4.457834
  C      -1.766218     -5.556391      4.197621
  C      -2.270782     -6.829232      3.571119
  H      -1.251351     -5.806034      5.135458
  H      -1.034291     -5.055659      3.539581
  H      -2.921581     -7.349568      4.285203
  H      -1.451090     -7.505872      3.281355
  H      -5.990996     -8.160955      2.587926
  H      -4.959588     -7.795027      3.985177
  H      -4.371171     -7.352741      1.009062
  H      -3.535173     -8.524357      2.085328
  H      -2.445061     -4.495974     -0.279448
  H      -4.676783     -4.158235      0.261869
  H      -1.185300     -5.999743      1.508777
  H      -2.288203     -6.932845      0.455412
  C      -1.709542     -2.948304      1.905742
  C      -0.545891     -2.980299      1.076176
  C       0.456603     -2.053814      1.240517
  C       0.353328     -1.023131      2.208766
  C      -0.778812     -0.922661      2.979420
  C      -1.846385     -1.857009      2.850826
  C      -3.114823     -1.661002      3.452052
  O      -4.105624     -2.466883      3.387047
  C      -3.486972     -0.411441      4.194397
  F      -4.642980      0.092695      3.716272
  S      -2.757968      0.195601      5.494248
  C      -7.047387     -5.956859      3.275109
  C      -7.728369     -7.001447      3.965545
  C      -9.056602     -6.897845      4.324040
  C      -9.804161     -5.751426      3.995666
  C      -9.197307     -4.731962      3.299040
  C      -7.828851     -4.790774      2.911787
  C      -7.232903     -3.693480      2.221598
  O      -5.958829     -3.513437      2.137845
  C      -8.002200     -2.614461      1.564652
  F      -9.227477     -3.012837      1.132757
  S      -7.502072     -1.088963      1.311738
  C      -2.840567     -3.920924      5.578599
  C      -1.578747     -3.614975      6.161230
  C      -1.468621     -2.875729      7.325754
  C      -2.604347     -2.408493      8.011165
  C      -3.847484     -2.681427      7.481152
  C      -3.992233     -3.402430      6.270774
  C      -5.305087     -3.693081      5.800499
  O      -5.596210     -4.136606      4.664697
  C      -6.506239     -3.542225      6.699560
  F      -7.034418     -2.300569      6.607508
  S      -7.143798     -4.726653      7.569855
  H      -0.441849     -3.773207      0.336696
  H       1.351634     -2.120533      0.619355
  H       1.162944     -0.303508      2.327003
  H      -0.873156     -0.116499      3.703695
  H      -7.174671     -7.880845      4.284437
  H      -9.518430     -7.708813      4.889832
  H     -10.844957     -5.659866      4.305211
  H      -9.770332     -3.835794      3.077195
  H      -0.665728     -3.921671      5.655459
  H      -0.472752     -2.642474      7.706821
  H      -2.503737     -1.833183      8.930574
  H      -4.744258     -2.319371      7.986487
  N      -4.278110     -4.982405      0.766687
  N      -4.960085     -2.514797     -0.824520
  H      -5.640469     -2.620305     -1.580904
  H      -4.183827     -1.970842     -1.209153
  H      -5.405836     -1.926376     -0.112617
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400469724877
  N      -2.667131     -3.872292      1.784150
  C      -2.838503     -4.834113      0.696567
  C      -2.230925     -6.135492      1.203621
  N      -3.077214     -6.473944      2.388917
  C      -4.040510     -7.548768      2.037609
  C      -5.218988     -7.474390      2.963288
  N      -5.720994     -6.095645      2.976686
  Mo     -4.340240     -4.518879      2.843887
  N      -2.934978     -4.711017      4.456391
  C      -1.766433     -5.557059      4.198100
  C      -2.271024     -6.831071      3.573787
  H      -1.251412     -5.804459      5.136416
  H      -1.034911     -5.057427      3.538764
  H      -2.921733     -7.350587      4.288549
  H      -1.451173     -7.507800      3.284696
  H      -5.991312     -8.164049      2.592597
  H      -4.959517     -7.794804      3.988970
  H      -4.372290     -7.356255      1.012443
  H      -3.536825     -8.528056      2.089146
  H      -2.443962     -4.503273     -0.279638
  H      -4.673450     -4.159815      0.262394
  H      -1.185417     -6.005846      1.509607
  H      -2.289843     -6.939484      0.458447
  C      -1.711932     -2.950775      1.900800
  C      -0.549116     -2.983028      1.070028
  C       0.451962     -2.054317      1.230419
  C       0.348090     -1.020899      2.195701
  C      -0.783209     -0.920202      2.967474
  C      -1.849362     -1.856778      2.842853
  C      -3.116870     -1.661365      3.445337
  O      -4.107002     -2.468713      3.382951
  C      -3.489884     -0.411516      4.186619
  F      -4.646123      0.091883      3.708572
  S      -2.760151      0.196218      5.485751
  C      -7.048202     -5.958368      3.274927
  C      -7.730489     -7.002667      3.964821
  C      -9.058362     -6.898239      4.324063
  C      -9.804941     -5.750552      3.997195
  C      -9.197204     -4.731498      3.301021
  C      -7.829077     -4.791449      2.912373
  C      -7.233230     -3.695397      2.220591
  O      -5.959121     -3.517072      2.133268
  C      -8.002930     -2.615826      1.564713
  F      -9.228562     -3.013995      1.133911
  S      -7.503471     -1.089958      1.312538
  C      -2.841701     -3.919796      5.576336
  C      -1.580371     -3.611273      6.158211
  C      -1.471431     -2.871087      7.322332
  C      -2.607833     -2.405893      8.007747
  C      -3.850767     -2.681720      7.478551
  C      -3.994377     -3.403344      6.268400
  C      -5.306929     -3.695653      5.798421
  O      -5.598532     -4.135946      4.661315
  C      -6.508213     -3.550661      6.698346
  F      -7.043448     -2.312337      6.605692
  S      -7.138090     -4.738818      7.569202
  H      -0.444259     -3.778007      0.332901
  H       1.346318     -2.121505      0.608340
  H       1.156634     -0.299551      2.310750
  H      -0.878254     -0.112080      3.689484
  H      -7.177572     -7.882683      4.283367
  H      -9.520522     -7.709389      4.889297
  H     -10.845404     -5.657981      4.307524
  H      -9.768898     -3.834208      3.080121
  H      -0.667227     -3.917083      5.652106
  H      -0.475894     -2.635713      7.702973
  H      -2.508176     -1.829657      8.926692
  H      -4.747962     -2.321413      7.984385
  N      -4.278747     -4.987231      0.765525
  N      -4.934936     -2.494110     -0.797275
  H      -5.601491     -2.576639     -1.568646
  H      -4.151376     -1.940609     -1.152065
  H      -5.392271     -1.926458     -0.075987
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400483086633
  N      -2.665921     -3.878019      1.783448
  C      -2.837017     -4.841779      0.697089
  C      -2.230447     -6.142019      1.207099
  N      -3.077359     -6.477871      2.392576
  C      -4.041041     -7.552583      2.042304
  C      -5.219798     -7.475961      2.967370
  N      -5.722127     -6.097353      2.976796
  Mo     -4.338385     -4.520896      2.844333
  N      -2.935469     -4.712511      4.455951
  C      -1.766531     -5.558740      4.200065
  C      -2.271057     -6.833874      3.577854
  H      -1.251536     -5.803690      5.138985
  H      -1.035651     -5.060112      3.539255
  H      -2.921523     -7.352749      4.293309
  H      -1.451172     -7.510798      3.289403
  H      -5.992000     -8.166929      2.599071
  H      -4.959564     -7.793286      3.993888
  H      -4.372440     -7.361052      1.016796
  H      -3.538452     -8.532326      2.095338
  H      -2.440796     -4.512027     -0.278642
  H      -4.667341     -4.161116      0.265104
  H      -1.184589     -6.012240      1.511675
  H      -2.290160     -6.947754      0.463790
  C      -1.713940     -2.952730      1.894598
  C      -0.552411     -2.984612      1.061785
  C       0.446252     -2.052473      1.216375
  C       0.341347     -1.015372      2.177737
  C      -0.788399     -0.915303      2.951687
  C      -1.852172     -1.855511      2.833108
  C      -3.118018     -1.661892      3.439094
  O      -4.107139     -2.471499      3.380361
  C      -3.491932     -0.412929      4.181317
  F      -4.651264      0.087223      3.708020
  S      -2.757889      0.196907      5.477173
  C      -7.049027     -5.959117      3.273526
  C      -7.733735     -7.002478      3.962740
  C      -9.061384     -6.896646      4.321695
  C      -9.806358     -5.747352      3.995289
  C      -9.196605     -4.729201      3.300061
  C      -7.828339     -4.790960      2.911118
  C      -7.232023     -3.696234      2.218576
  O      -5.957818     -3.520140      2.127131
  C      -8.001568     -2.615175      1.564984
  F      -9.226230     -3.013312      1.130713
  S      -7.504772     -1.087491      1.319230
  C      -2.843186     -3.919696      5.575217
  C      -1.582402     -3.608261      6.156243
  C      -1.474543     -2.867018      7.319912
  C      -2.611855     -2.404083      8.005311
  C      -3.854451     -2.683408      7.477022
  C      -3.996767     -3.405661      6.267320
  C      -5.308871     -3.699719      5.797365
  O      -5.600691     -4.135470      4.658508
  C      -6.510567     -3.562211      6.697838
  F      -7.057894     -2.329933      6.600836
  S      -7.128051     -4.754056      7.572834
  H      -0.446335     -3.782272      0.327734
  H       1.339498     -2.119743      0.592724
  H       1.147846     -0.290977      2.287884
  H      -0.884776     -0.104864      3.670926
  H      -7.182209     -7.883218      4.281789
  H      -9.524874     -7.707360      4.886421
  H     -10.846739     -5.653612      4.305487
  H      -9.766354     -3.830546      3.079456
  H      -0.669208     -3.913014      5.649522
  H      -0.479501     -2.629070      7.700202
  H      -2.513183     -1.826842      8.923743
  H      -4.752182     -2.325069      7.983409
  N      -4.277002     -4.992557      0.764572
  N      -4.910610     -2.473683     -0.768423
  H      -5.574273     -2.538354     -1.544021
  H      -4.125002     -1.913495     -1.107683
  H      -5.371714     -1.923712     -0.035954
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400490653512
  N      -2.666137     -3.881584      1.782594
  C      -2.837264     -4.846876      0.697427
  C      -2.231105     -6.146633      1.209117
  N      -3.078431     -6.481175      2.394511
  C      -4.042068     -7.556213      2.045167
  C      -5.221010     -7.478162      2.969681
  N      -5.723580     -6.099644      2.976691
  Mo     -4.338072     -4.523431      2.844287
  N      -2.936259     -4.714477      4.456163
  C      -1.767375     -5.560903      4.201155
  C      -2.272010     -6.836550      3.580051
  H      -1.252317     -5.804821      5.140296
  H      -1.036857     -5.062802      3.539520
  H      -2.922204     -7.354934      4.296126
  H      -1.452310     -7.513859      3.292049
  H      -5.993155     -8.169925      2.602769
  H      -4.960841     -7.793778      3.996781
  H      -4.372942     -7.366153      1.019201
  H      -3.539492     -8.535865      2.099726
  H      -2.440699     -4.518118     -0.278452
  H      -4.665259     -4.164632      0.265539
  H      -1.185378     -6.015622      1.513705
  H      -2.289869     -6.953514      0.466999
  C      -1.716328     -2.953801      1.889937
  C      -0.555830     -2.985090      1.055427
  C       0.440597     -2.049992      1.205471
  C       0.334598     -1.010091      2.163859
  C      -0.793827     -0.911102      2.939751
  C      -1.855295     -1.854619      2.826046
  C      -3.119831     -1.663021      3.435548
  O      -4.107673     -2.474676      3.380188
  C      -3.494065     -0.414785      4.178857
  F      -4.656390      0.082230      3.709899
  S      -2.756281      0.197439      5.471534
  C      -7.050314     -5.961147      3.272961
  C      -7.735990     -7.003756      3.962412
  C      -9.063635     -6.897086      4.320729
  C      -9.808074     -5.747513      3.993335
  C      -9.197464     -4.730094      3.297992
  C      -7.828858     -4.792742      2.909734
  C      -7.232208     -3.698567      2.217024
  O      -5.958037     -3.522802      2.124931
  C      -8.001501     -2.617554      1.563241
  F      -9.225583     -3.015762      1.126914
  S      -7.505789     -1.089355      1.318851
  C      -2.844083     -3.920170      5.574502
  C      -1.583225     -3.607666      6.154773
  C      -1.475034     -2.865083      7.317604
  C      -2.612484     -2.401771      8.002761
  C      -3.855059     -2.682286      7.475104
  C      -3.997521     -3.405850      6.266443
  C      -5.309620     -3.701455      5.797102
  O      -5.601357     -4.138306      4.658760
  C      -6.511027     -3.564485      6.697852
  F      -7.061565     -2.333872      6.598315
  S      -7.125215     -4.755662      7.576295
  H      -0.448738     -3.784765      0.323718
  H       1.333006     -2.116879      0.580585
  H       1.139095     -0.282890      2.270041
  H      -0.891347     -0.099025      3.656976
  H      -7.185113     -7.884644      4.282232
  H      -9.527945     -7.707079      4.885810
  H     -10.848573     -5.653427      4.303015
  H      -9.766725     -3.831319      3.076591
  H      -0.670169     -3.912761      5.647979
  H      -0.480070     -2.626251      7.697488
  H      -2.513721     -1.823571      8.920583
  H      -4.752771     -2.323671      7.981419
  N      -4.277934     -4.997426      0.764735
  N      -4.886642     -2.455345     -0.744651
  H      -5.540978     -2.501628     -1.529446
  H      -4.096473     -1.888296     -1.060876
  H      -5.355996     -1.920747     -0.006086
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400497697355
  N      -2.662134     -3.883104      1.783516
  C      -2.833337     -4.848882      0.700291
  C      -2.229185     -6.149497      1.212407
  N      -3.078316     -6.483056      2.397139
  C      -4.042570     -7.557670      2.047735
  C      -5.222213     -7.477814      2.971367
  N      -5.724733     -6.099182      2.976062
  Mo     -4.335614     -4.524579      2.844985
  N      -2.936560     -4.718053      4.458836
  C      -1.767750     -5.564591      4.204475
  C      -2.272506     -6.839764      3.582849
  H      -1.253405     -5.808584      5.143978
  H      -1.037012     -5.066577      3.542966
  H      -2.922773     -7.358261      4.298793
  H      -1.453296     -7.517571      3.294773
  H      -5.994528     -8.169960      2.605489
  H      -4.962769     -7.792255      3.999064
  H      -4.372078     -7.368886      1.021084
  H      -3.540243     -8.537338      2.103993
  H      -2.436392     -4.521825     -0.275993
  H      -4.660186     -4.165605      0.269857
  H      -1.183743     -6.017240      1.517658
  H      -2.286419     -6.957355      0.471317
  C      -1.714984     -2.952637      1.887776
  C      -0.555255     -2.982192      1.051833
  C       0.437993     -2.043339      1.197657
  C       0.329771     -1.000875      2.153261
  C      -0.797302     -0.904445      2.931260
  C      -1.855605     -1.852293      2.822417
  C      -3.118703     -1.663881      3.436812
  O      -4.105377     -2.477553      3.384487
  C      -3.492671     -0.417748      4.183768
  F      -4.659120      0.075963      3.722104
  S      -2.749314      0.195723      5.472869
  C      -7.051430     -5.960456      3.271118
  C      -7.738884     -7.002115      3.960248
  C      -9.067068     -6.894343      4.315720
  C      -9.810720     -5.744806      3.985484
  C      -9.198223     -4.728099      3.291008
  C      -7.828414     -4.791707      2.906212
  C      -7.230031     -3.697538      2.215709
  O      -5.955937     -3.522115      2.124786
  C      -7.998006     -2.615067      1.562697
  F      -9.219147     -3.014014      1.117385
  S      -7.504734     -1.085103      1.327090
  C      -2.844154     -3.922819      5.576829
  C      -1.582869     -3.610284      6.156304
  C      -1.473467     -2.867187      7.318763
  C      -2.610705     -2.403099      8.004164
  C      -3.853447     -2.683672      7.477025
  C      -3.996705     -3.407780      6.269214
  C      -5.309026     -3.703537      5.799913
  O      -5.600214     -4.140803      4.661971
  C      -6.510169     -3.566206      6.700606
  F      -7.066356     -2.338685      6.594648
  S      -7.119229     -4.754857      7.586379
  H      -0.446342     -3.783574      0.322246
  H       1.329730     -2.108839      0.571665
  H       1.131348     -0.269895      2.255428
  H      -0.896887     -0.091141      3.646780
  H      -7.189076     -7.883074      4.281778
  H      -9.533281     -7.703169      4.880923
  H     -10.851969     -5.650868      4.292651
  H      -9.766790     -3.829434      3.067362
  H      -0.670212     -3.915819      5.649026
  H      -0.478421     -2.628257      7.698274
  H      -2.511249     -1.824682      8.921786
  H      -4.750936     -2.324383      7.983405
  N      -4.272963     -4.998876      0.766231
  N      -4.887470     -2.454039     -0.743171
  H      -5.552334     -2.503202     -1.518986
  H      -4.103139     -1.884630     -1.069270
  H      -5.352437     -1.920785     -0.000916
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400503036870
  N      -2.662580     -3.883749      1.782447
  C      -2.833274     -4.849935      0.699410
  C      -2.229472     -6.150621      1.211708
  N      -3.078843     -6.484111      2.396177
  C      -4.043016     -7.558865      2.046773
  C      -5.222643     -7.479234      2.970399
  N      -5.724873     -6.100490      2.975712
  Mo     -4.336475     -4.525892      2.843403
  N      -2.937624     -4.718586      4.457998
  C      -1.768768     -5.565121      4.203699
  C      -2.273490     -6.840410      3.582280
  H      -1.254667     -5.809053      5.143375
  H      -1.037664     -5.067264      3.542484
  H      -2.924082     -7.358516      4.298183
  H      -1.454287     -7.518424      3.294615
  H      -5.994960     -8.171108      2.603925
  H      -4.963619     -7.794206      3.998001
  H      -4.372392     -7.370354      1.020054
  H      -3.540338     -8.538368      2.103154
  H      -2.436293     -4.523424     -0.277095
  H      -4.659963     -4.166831      0.267866
  H      -1.184327     -6.018645      1.518142
  H      -2.286205     -6.958143      0.470258
  C      -1.715530     -2.953060      1.887040
  C      -0.555760     -2.982251      1.051239
  C       0.437192     -2.043081      1.197436
  C       0.328472     -1.000902      2.153248
  C      -0.798766     -0.904892      2.931064
  C      -1.856791     -1.853009      2.821806
  C      -3.120070     -1.664954      3.435739
  O      -4.106457     -2.478723      3.382635
  C      -3.494234     -0.419155      4.183051
  F      -4.661158      0.074064      3.721578
  S      -2.751745      0.194745      5.472453
  C      -7.051473     -5.961579      3.271913
  C      -7.737829     -7.003114      3.962294
  C      -9.065713     -6.894965      4.319078
  C      -9.809692     -5.745799      3.989026
  C      -9.198262     -4.729317      3.293097
  C      -7.829002     -4.793136      2.906956
  C      -7.231010     -3.699344      2.215168
  O      -5.957072     -3.523786      2.123507
  C      -7.999734     -2.617378      1.561608
  F      -9.221579     -3.016569      1.118960
  S      -7.505670     -1.088196      1.322878
  C      -2.844988     -3.922798      5.575454
  C      -1.583607     -3.610164      6.154686
  C      -1.474058     -2.866275      7.316574
  C      -2.611049     -2.401378      8.001769
  C      -3.853913     -2.681924      7.474830
  C      -3.997342     -3.406952      6.267474
  C      -5.309864     -3.702399      5.798275
  O      -5.601087     -4.141083      4.660933
  C      -6.510722     -3.562749      6.699135
  F      -7.062924     -2.333123      6.595431
  S      -7.123489     -4.750926      7.582801
  H      -0.446631     -3.783470      0.321514
  H       1.329025     -2.108050      0.571527
  H       1.129828     -0.269732      2.255798
  H      -0.898565     -0.091641      3.646609
  H      -7.187650     -7.883945      4.283445
  H      -9.531345     -7.703461      4.885255
  H     -10.850612     -5.651768      4.297290
  H      -9.767441     -3.831034      3.069560
  H      -0.670857     -3.916081      5.647819
  H      -0.478901     -2.627317      7.695804
  H      -2.511345     -1.822476      8.919035
  H      -4.751331     -2.321927      7.980763
  N      -4.273729     -5.000310      0.765276
  N      -4.878659     -2.447794     -0.736217
  H      -5.540267     -2.489017     -1.515274
  H      -4.091912     -1.876914     -1.054160
  H      -5.344522     -1.919426      0.009219
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400507458931
  N      -2.661611     -3.884861      1.781860
  C      -2.831850     -4.851434      0.699093
  C      -2.228993     -6.152307      1.211792
  N      -3.079069     -6.485291      2.396038
  C      -4.043542     -7.559810      2.046291
  C      -5.223446     -7.480139      2.969625
  N      -5.725079     -6.101151      2.975534
  Mo     -4.336689     -4.527302      2.842333
  N      -2.938289     -4.719529      4.457794
  C      -1.769447     -5.566206      4.203752
  C      -2.274417     -6.841534      3.582554
  H      -1.255654     -5.810084      5.143632
  H      -1.037795     -5.068712      3.542846
  H      -2.925657     -7.359025      4.298292
  H      -1.455381     -7.519923      3.295251
  H      -5.995766     -8.171459      2.602016
  H      -4.965239     -7.795877      3.997156
  H      -4.372497     -7.371254      1.019478
  H      -3.540925     -8.539354      2.102803
  H      -2.434685     -4.526006     -0.277732
  H      -4.658238     -4.167397      0.267214
  H      -1.184154     -6.021156      1.519605
  H      -2.285578     -6.959628      0.470139
  C      -1.715399     -2.953188      1.886292
  C      -0.555873     -2.981313      1.050232
  C       0.436095     -2.041018      1.196284
  C       0.326426     -0.998996      2.152115
  C      -0.800712     -0.904110      2.930190
  C      -1.857818     -1.853349      2.821099
  C      -3.121008     -1.666340      3.435027
  O      -4.107027     -2.480439      3.381267
  C      -3.495554     -0.421165      4.183126
  F      -4.662881      0.071823      3.721886
  S      -2.753969      0.192414      5.473163
  C      -7.051707     -5.961766      3.272170
  C      -7.737552     -7.003240      3.963141
  C      -9.065327     -6.894520      4.320522
  C      -9.809267     -5.745515      3.990601
  C      -9.198305     -4.729171      3.293865
  C      -7.829403     -4.793428      2.907172
  C      -7.231091     -3.700170      2.214547
  O      -5.957316     -3.525088      2.122579
  C      -8.000054     -2.618213      1.560295
  F      -9.221875     -3.017967      1.118743
  S      -7.505013     -1.089702      1.320193
  C      -2.845338     -3.923101      5.574728
  C      -1.583836     -3.610133      6.153471
  C      -1.474188     -2.865572      7.314895
  C      -2.610850     -2.400266      8.000133
  C      -3.853935     -2.681008      7.473639
  C      -3.997564     -3.406820      6.266644
  C      -5.310334     -3.701961      5.797559
  O      -5.601483     -4.141564      4.660618
  C      -6.510967     -3.560786      6.698635
  F      -7.062679     -2.331023      6.593515
  S      -7.124042     -4.747714      7.583592
  H      -0.446207     -3.782461      0.320515
  H       1.327855     -2.104883      0.570153
  H       1.127075     -0.267030      2.254548
  H      -0.901020     -0.090752      3.645529
  H      -7.187296     -7.884105      4.283943
  H      -9.530813     -7.702842      4.887100
  H     -10.850018     -5.651269      4.299393
  H      -9.767642     -3.831011      3.070251
  H      -0.671042     -3.916248      5.646829
  H      -0.478880     -2.626436      7.693666
  H      -2.510882     -1.820810      8.917011
  H      -4.751320     -2.320753      7.979366
  N      -4.272746     -5.001399      0.764666
  N      -4.873623     -2.444216     -0.730839
  H      -5.537277     -2.479088     -1.508422
  H      -4.086535     -1.873020     -1.047510
  H      -5.335481     -1.919713      0.019863
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400510674607
  N      -2.659797     -3.885952      1.781964
  C      -2.829969     -4.852796      0.699398
  C      -2.228213     -6.153877      1.212675
  N      -3.078984     -6.486163      2.396816
  C      -4.043835     -7.560368      2.046775
  C      -5.224097     -7.480360      2.969692
  N      -5.725245     -6.101165      2.975601
  Mo     -4.336240     -4.528366      2.842134
  N      -2.938309     -4.720523      4.458281
  C      -1.769519     -5.567363      4.204545
  C      -2.274841     -6.842635      3.583576
  H      -1.255875     -5.811178      5.144538
  H      -1.037545     -5.070182      3.543741
  H      -2.926656     -7.359567      4.299189
  H      -1.456068     -7.521420      3.296465
  H      -5.996431     -8.171278      2.601313
  H      -4.966525     -7.796460      3.997253
  H      -4.372315     -7.371753      1.019841
  H      -3.541559     -8.540077      2.103545
  H      -2.432565     -4.528490     -0.277683
  H      -4.656052     -4.167525      0.267669
  H      -1.183474     -6.023673      1.521180
  H      -2.285172     -6.961222      0.471075
  C      -1.714866     -2.952938      1.885635
  C      -0.555815     -2.979773      1.048904
  C       0.435025     -2.038192      1.194337
  C       0.324554     -0.996223      2.150136
  C      -0.802194     -0.902633      2.928897
  C      -1.858293     -1.853177      2.820472
  C      -3.121166     -1.667495      3.435018
  O      -4.106855     -2.482111      3.381042
  C      -3.496139     -0.423161      4.184339
  F      -4.664463      0.069024      3.724374
  S      -2.754402      0.190408      5.474242
  C      -7.052010     -5.961350      3.271700
  C      -7.738173     -7.002683      3.962573
  C      -9.066101     -6.893523      4.319452
  C      -9.809702     -5.744492      3.989176
  C      -9.198380     -4.728275      3.292488
  C      -7.829434     -4.792976      2.906346
  C      -7.230362     -3.700137      2.213749
  O      -5.956658     -3.525506      2.122279
  C      -7.999096     -2.617838      1.559034
  F      -9.219821     -3.018484      1.115706
  S      -7.503962     -1.089257      1.320683
  C      -2.845117     -3.923608      5.574878
  C      -1.583525     -3.610338      6.153188
  C      -1.473789     -2.865362      7.314355
  C      -2.610209     -2.399950      7.999719
  C      -3.853475     -2.680985      7.473656
  C      -3.997280     -3.407236      6.266900
  C      -5.310266     -3.702242      5.798071
  O      -5.601479     -4.142094      4.661323
  C      -6.510700     -3.560410      6.699425
  F      -7.062797     -2.330982      6.592739
  S      -7.123182     -4.746462      7.585885
  H      -0.445666     -3.780942      0.319287
  H       1.326514     -2.100906      0.567700
  H       1.124384     -0.263282      2.252022
  H      -0.902913     -0.089158      3.644024
  H      -7.188135     -7.883588      4.283580
  H      -9.531952     -7.701732      4.885906
  H     -10.850547     -5.650025      4.297587
  H      -9.767444     -3.830012      3.068515
  H      -0.670754     -3.916555      5.646577
  H      -0.478372     -2.626038      7.692747
  H      -2.510068     -1.820074      8.916319
  H      -4.750844     -2.320789      7.979428
  N      -4.271128     -5.001892      0.764770
  N      -4.873097     -2.443270     -0.728675
  H      -5.544648     -2.476208     -1.499505
  H      -4.088674     -1.872630     -1.052845
  H      -5.326934     -1.919932      0.027628
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400512285039
  N      -2.658270     -3.886963      1.782348
  C      -2.828722     -4.853891      0.699809
  C      -2.227809     -6.155086      1.213618
  N      -3.078965     -6.486751      2.397803
  C      -4.044049     -7.560776      2.047700
  C      -5.224547     -7.480361      2.970321
  N      -5.725440     -6.101046      2.975832
  Mo     -4.335836     -4.529144      2.842448
  N      -2.937926     -4.721135      4.458874
  C      -1.769281     -5.568167      4.205337
  C      -2.274974     -6.843409      3.584635
  H      -1.255543     -5.811908      5.145305
  H      -1.037269     -5.071224      3.544374
  H      -2.927115     -7.359907      4.300273
  H      -1.456455     -7.522517      3.297600
  H      -5.996905     -8.171113      2.601696
  H      -4.967225     -7.796412      3.997961
  H      -4.372274     -7.372162      1.020683
  H      -3.542156     -8.540660      2.104735
  H      -2.431132     -4.530331     -0.277380
  H      -4.654642     -4.167570      0.268262
  H      -1.182987     -6.025669      1.522098
  H      -2.285445     -6.962559      0.472185
  C      -1.714588     -2.952750      1.885030
  C      -0.556065     -2.978466      1.047448
  C       0.433973     -2.036004      1.192244
  C       0.323172     -0.994152      2.148185
  C      -0.803090     -0.901566      2.927722
  C      -1.858526     -1.853003      2.819947
  C      -3.121098     -1.668362      3.435112
  O      -4.106577     -2.483461      3.381177
  C      -3.496553     -0.424575      4.185183
  F      -4.666014      0.066367      3.726585
  S      -2.754038      0.189855      5.474169
  C      -7.052374     -5.961009      3.271039
  C      -7.739204     -7.002195      3.961476
  C      -9.067411     -6.892952      4.317300
  C      -9.810710     -5.743882      3.986365
  C      -9.198693     -4.727750      3.290188
  C      -7.829425     -4.792607      2.905213
  C      -7.229654     -3.699973      2.213111
  O      -5.955933     -3.525512      2.122712
  C      -7.997992     -2.617476      1.557912
  F      -9.217421     -3.018983      1.112043
  S      -7.503350     -1.088454      1.322192
  C      -2.844565     -3.923875      5.575240
  C      -1.582899     -3.610417      6.153234
  C      -1.473038     -2.865091      7.314199
  C      -2.609316     -2.399544      7.999594
  C      -3.852696     -2.680865      7.473888
  C      -3.996707     -3.407477      6.267392
  C      -5.309840     -3.702803      5.799076
  O      -5.601291     -4.143140      4.662624
  C      -6.510165     -3.560764      6.700598
  F      -7.064006     -2.332422      6.590929
  S      -7.120899     -4.745550      7.589966
  H      -0.445724     -3.779632      0.317854
  H       1.325114     -2.097863      0.565024
  H       1.122447     -0.260527      2.249521
  H      -0.903896     -0.088106      3.642846
  H      -7.189424     -7.883072      4.283007
  H      -9.533736     -7.701158      4.883363
  H     -10.851806     -5.649312      4.293891
  H      -9.767375     -3.829352      3.065670
  H      -0.670221     -3.916814      5.646565
  H      -0.477539     -2.625667      7.692323
  H      -2.509084     -1.819270      8.915938
  H      -4.750021     -2.320735      7.979796
  N      -4.269794     -5.002016      0.765158
  N      -4.873280     -2.442573     -0.726816
  H      -5.552637     -2.473530     -1.490859
  H      -4.091553     -1.872469     -1.058213
  H      -5.319204     -1.920170      0.034691
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400513843420
  N      -2.657087     -3.887566      1.783074
  C      -2.828063     -4.854242      0.700267
  C      -2.227699     -6.155605      1.214240
  N      -3.078886     -6.486949      2.398519
  C      -4.044032     -7.560930      2.048522
  C      -5.224583     -7.480267      2.971040
  N      -5.725493     -6.100933      2.975992
  Mo     -4.335499     -4.529516      2.843025
  N      -2.937329     -4.721381      4.459432
  C      -1.768858     -5.568576      4.205905
  C      -2.274797     -6.843742      3.585314
  H      -1.254940     -5.812343      5.145768
  H      -1.036967     -5.071706      3.544744
  H      -2.927027     -7.360037      4.301029
  H      -1.456462     -7.523047      3.298264
  H      -5.996917     -8.171114      2.602594
  H      -4.967186     -7.795969      3.998773
  H      -4.372297     -7.372287      1.021505
  H      -3.542412     -8.540937      2.105632
  H      -2.430263     -4.530816     -0.276827
  H      -4.653868     -4.167219      0.268759
  H      -1.182642     -6.026879      1.522158
  H      -2.286232     -6.963063      0.472829
  C      -1.714238     -2.952657      1.885028
  C      -0.556101     -2.977666      1.046739
  C       0.433705     -2.035017      1.191308
  C       0.323065     -0.993495      2.147698
  C      -0.802828     -0.901403      2.927786
  C      -1.858170     -1.853008      2.820216
  C      -3.120645     -1.668879      3.435652
  O      -4.106097     -2.484240      3.381516
  C      -3.496510     -0.425431      4.186105
  F      -4.667326      0.063844      3.729078
  S      -2.752914      0.190671      5.473645
  C      -7.052577     -5.960936      3.270268
  C      -7.740139     -7.002021      3.960133
  C      -9.068647     -6.892954      4.314787
  C      -9.811744     -5.743859      3.983155
  C      -9.198999     -4.727757      3.287657
  C      -7.829315     -4.792529      2.903967
  C      -7.229061     -3.699863      2.212607
  O      -5.955286     -3.525179      2.123512
  C      -7.997051     -2.617366      1.556968
  F      -9.215219     -3.019613      1.108408
  S      -7.503235     -1.087733      1.323978
  C      -2.843863     -3.923916      5.575642
  C      -1.582165     -3.610536      6.153590
  C      -1.472178     -2.864827      7.314333
  C      -2.608414     -2.398839      7.999500
  C      -3.851815     -2.680255      7.473917
  C      -3.995983     -3.407259      6.267722
  C      -5.309173     -3.702979      5.799954
  O      -5.601052     -4.144075      4.663903
  C      -6.509470     -3.560614      6.701484
  F      -7.064580     -2.333091      6.589185
  S      -7.119065     -4.744114      7.593392
  H      -0.445894     -3.778673      0.316948
  H       1.324562     -2.096447      0.563641
  H       1.122211     -0.259704      2.248865
  H      -0.903360     -0.088158      3.643184
  H      -7.190624     -7.882852      4.282291
  H      -9.535369     -7.701245      4.880385
  H     -10.853132     -5.649269      4.289674
  H      -9.767362     -3.829253      3.062646
  H      -0.669578     -3.917333      5.646996
  H      -0.476628     -2.625506      7.692380
  H      -2.508185     -1.818179      8.915610
  H      -4.749071     -2.319903      7.979820
  N      -4.269217     -5.001562      0.765639
  N      -4.876068     -2.442723     -0.726429
  H      -5.563809     -2.472971     -1.482977
  H      -4.097614     -1.873163     -1.066297
  H      -5.313927     -1.920222      0.039603
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400515931034
  N      -2.656771     -3.887864      1.783587
  C      -2.828267     -4.854138      0.700358
  C      -2.228066     -6.155606      1.214191
  N      -3.078994     -6.486895      2.398586
  C      -4.043999     -7.561024      2.048901
  C      -5.224320     -7.480332      2.971679
  N      -5.725484     -6.101061      2.976078
  Mo     -4.335627     -4.529592      2.843400
  N      -2.936864     -4.721153      4.459479
  C      -1.768588     -5.568476      4.205845
  C      -2.274617     -6.843598      3.585291
  H      -1.254505     -5.812315      5.145597
  H      -1.036863     -5.071599      3.544507
  H      -2.926691     -7.359915      4.301141
  H      -1.456334     -7.522929      3.298191
  H      -5.996638     -8.171483      2.603836
  H      -4.966488     -7.795466      3.999480
  H      -4.372667     -7.372379      1.021986
  H      -3.542390     -8.541030      2.105871
  H      -2.430259     -4.530306     -0.276480
  H      -4.654217     -4.167167      0.268258
  H      -1.182767     -6.027226      1.521413
  H      -2.287288     -6.962945      0.472683
  C      -1.714212     -2.952837      1.885194
  C      -0.556246     -2.977635      1.046486
  C       0.433906     -2.035486      1.191331
  C       0.323867     -0.994486      2.148438
  C      -0.801856     -0.902346      2.928732
  C      -1.857674     -1.853364      2.820775
  C      -3.120342     -1.669038      3.435843
  O      -4.105950     -2.484334      3.381133
  C      -3.496486     -0.425568      4.186055
  F      -4.668306      0.062259      3.730054
  S      -2.752019      0.192504      5.472174
  C      -7.052630     -5.961345      3.269946
  C      -7.740471     -7.002329      3.959664
  C      -9.069179     -6.893695      4.313548
  C      -9.812454     -5.744825      3.981170
  C      -9.199432     -4.728755      3.285968
  C      -7.829396     -4.793128      2.903194
  C      -7.229173     -3.700246      2.212353
  O      -5.955357     -3.524930      2.124347
  C      -7.997169     -2.618079      1.556390
  F      -9.214523     -3.020941      1.106099
  S      -7.504434     -1.087854      1.325103
  C      -2.843375     -3.923630      5.575580
  C      -1.581679     -3.610557      6.153753
  C      -1.471606     -2.864518      7.314282
  C      -2.607896     -2.397871      7.999020
  C      -3.851230     -2.679105      7.473291
  C      -3.995489     -3.406476      6.267364
  C      -5.308655     -3.702606      5.800035
  O      -5.600995     -4.144822      4.664479
  C      -6.509011     -3.559548      6.701358
  F      -7.064175     -2.332145      6.587529
  S      -7.118828     -4.741896      7.594689
  H      -0.446445     -3.778341      0.316298
  H       1.324604     -2.096929      0.563442
  H       1.123332     -0.261081      2.249899
  H      -0.901873     -0.089514      3.644673
  H      -7.190964     -7.882958      4.282450
  H      -9.535904     -7.702039      4.879048
  H     -10.854068     -5.650400      4.286955
  H      -9.767791     -3.830363      3.060444
  H      -0.669155     -3.917863      5.647346
  H      -0.476041     -2.625472      7.692444
  H      -2.507738     -1.816932      8.914962
  H      -4.748400     -2.318262      7.979026
  N      -4.269173     -5.000967      0.765762
  N      -4.877587     -2.442090     -0.725286
  H      -5.569751     -2.469476     -1.477927
  H      -4.100749     -1.871944     -1.067833
  H      -5.310818     -1.921117      0.044413
73
Coordinates from ORCA-job /scratch/magstr/orcajob__5670661-Gcsg/orca E -7300.400516276990
  N      -2.656704     -3.887480      1.784309
  C      -2.828600     -4.853119      0.700508
  C      -2.228296     -6.154841      1.213676
  N      -3.078900     -6.486473      2.398080
  C      -4.043779     -7.560656      2.048468
  C      -5.223802     -7.480232      2.971594
  N      -5.725224     -6.101034      2.975880
  Mo     -4.335692     -4.529150      2.843709
  N      -2.936570     -4.720838      4.459508
  C      -1.768405     -5.568229      4.205617
  C      -2.274350     -6.843209      3.584710
  H      -1.254363     -5.812355      5.145315
  H      -1.036688     -5.071208      3.544385
  H      -2.926233     -7.359818      4.300523
  H      -1.456009     -7.522419      3.297490
  H      -5.996091     -8.171641      2.604212
  H      -4.965603     -7.795057      3.999391
  H      -4.372883     -7.371768      1.021719
  H      -3.542039     -8.540617      2.104972
  H      -2.430402     -4.528447     -0.275994
  H      -4.654701     -4.166557      0.267608
  H      -1.182848     -6.026567      1.520464
  H      -2.287829     -6.961844      0.471829
  C      -1.713750     -2.952968      1.886300
  C      -0.555647     -2.978048      1.047702
  C       0.435199     -2.036787      1.193286
  C       0.325800     -0.996323      2.151078
  C      -0.800047     -0.903737      2.931127
  C      -1.856609     -1.853788      2.822349
  C      -3.119624     -1.668854      3.436737
  O      -4.105478     -2.483811      3.381143
  C      -3.495763     -0.425302      4.186670
  F      -4.668137      0.061750      3.731287
  S      -2.750901      0.194008      5.472042
  C      -7.052373     -5.961652      3.269780
  C      -7.740128     -7.002652      3.959534
  C      -9.068948     -6.894422      4.313053
  C      -9.812520     -5.745847      3.980189
  C      -9.199563     -4.729722      3.285046
  C      -7.829332     -4.793635      2.902772
  C      -7.229293     -3.700408      2.212339
  O      -5.955439     -3.524436      2.125179
  C      -7.997288     -2.618600      1.556087
  F      -9.214541     -3.021564      1.105424
  S      -7.504920     -1.088230      1.324760
  C      -2.843070     -3.923410      5.575601
  C      -1.581402     -3.610814      6.154160
  C      -1.471284     -2.864527      7.314509
  C      -2.607631     -2.397104      7.998750
  C      -3.850880     -2.677934      7.472698
  C      -3.995142     -3.405630      6.266968
  C      -5.308239     -3.701733      5.799708
  O      -5.600920     -4.144912      4.664530
  C      -6.508735     -3.557776      6.700677
  F      -7.064096     -2.330566      6.585149
  S      -7.118721     -4.738950      7.595460
  H      -0.446268     -3.778382      0.317045
  H       1.325952     -2.098563      0.565512
  H       1.125813     -0.263610      2.253217
  H      -0.899598     -0.091335      3.647621
  H      -7.190533     -7.883114      4.282662
  H      -9.535494     -7.702815      4.878623
  H     -10.854268     -5.651660      4.285586
  H      -9.768129     -3.831543      3.059210
  H      -0.668882     -3.918653      5.648066
  H      -0.475720     -2.625877      7.692910
  H      -2.507534     -1.816001      8.914592
  H      -4.747984     -2.316432      7.978086
  N      -4.269671     -4.999883      0.765840
  N      -4.882666     -2.443529     -0.727336
  H      -5.580354     -2.471366     -1.474873
  H      -4.108207     -1.873790     -1.075993
  H      -5.310719     -1.921391      0.044535
