90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668040-ShZD/orca E -7534.980841980240
  N      -3.223872     -4.175988      2.666464
  C      -2.860986     -5.042929      1.559165
  C      -2.287535     -6.312079      2.176524
  N      -3.195349     -6.716869      3.277056
  C      -4.328271     -7.466777      2.688066
  C      -5.562097     -7.174438      3.526826
  N      -5.503653     -5.772451      3.861430
  Mo     -3.845537     -4.909292      4.354532
  N      -2.131010     -5.391764      5.053970
  C      -1.540286     -6.715874      5.051029
  C      -2.462304     -7.600051      4.210111
  H      -1.464403     -7.114168      6.070807
  H      -0.522479     -6.685475      4.641132
  H      -3.191099     -8.100209      4.855363
  H      -1.896879     -8.356357      3.655105
  H      -6.462974     -7.423680      2.960131
  H      -5.577514     -7.776407      4.451098
  H      -4.507655     -7.108096      1.671301
  H      -4.112350     -8.537899      2.647246
  H      -2.106820     -4.582588      0.917307
  H      -3.749263     -5.261808      0.948170
  H      -1.297762     -6.089599      2.583759
  H      -2.190408     -7.117668      1.442184
  C      -3.011501     -2.759887      2.426226
  C      -4.050676     -2.188932      1.412157
  C      -3.851318     -0.729078      1.174737
  S      -3.542790     -0.124701     -0.327812
  C      -3.915871      0.203453      2.286605
  O      -4.042813     -0.111310      3.458146
  C      -1.589634     -2.416507      2.013379
  C      -1.143219     -2.420004      0.694671
  C       0.162161     -2.066756      0.390223
  C       1.046950     -1.692551      1.386508
  C       0.587355     -1.681555      2.689787
  F       1.421878     -1.301431      3.687308
  C      -0.705747     -2.040883      3.018302
  C      -6.777278     -5.142187      4.226050
  C      -7.014034     -3.882733      3.355520
  C      -6.688624     -2.606330      4.082171
  S      -7.760463     -1.309384      3.993249
  C      -5.510549     -2.491344      4.796899
  O      -4.644210     -3.440221      4.793692
  C      -7.976107     -6.069063      4.167901
  C      -8.444236     -6.643894      5.343154
  C      -9.549572     -7.478934      5.333971
  C     -10.208632     -7.757389      4.149379
  C      -9.730101     -7.181893      2.986695
  F     -10.354164     -7.442775      1.814170
  C      -8.628575     -6.347420      2.969708
  C      -1.620260     -4.500865      6.061928
  C      -2.298583     -4.840981      7.438076
  C      -3.764358     -4.892789      7.224851
  S      -4.462894     -6.286352      6.543055
  C      -4.632638     -3.818938      7.574195
  O      -5.809148     -3.735289      7.223540
  C      -0.102004     -4.494978      6.117335
  C       0.593259     -4.416376      4.912565
  C       1.975396     -4.396183      4.886846
  C       2.698482     -4.444046      6.066934
  C       1.995834     -4.514878      7.253274
  F       2.676210     -4.558091      8.423155
  C       0.612587     -4.547576      7.304445
  H      -3.186647     -2.245920      3.378206
  H      -5.040560     -2.323849      1.856916
  H      -4.003672     -2.722935      0.464398
  H      -3.823869      1.261268      1.993998
  H      -1.808982     -2.662766     -0.117405
  H       0.489229     -2.071310     -0.637385
  H       2.061684     -1.401459      1.167900
  H      -1.022157     -2.003275      4.049075
  H      -6.704724     -4.815121      5.277734
  H      -6.404728     -3.961716      2.445165
  H      -8.060114     -3.831342      3.053527
  H      -5.282287     -1.574158      5.333363
  H      -7.946140     -6.429871      6.276639
  H      -9.904058     -7.911258      6.256280
  H     -11.074541     -8.398824      4.117275
  H      -8.305612     -5.929437      2.029205
  H      -1.949626     -3.473932      5.801382
  H      -1.921516     -5.805025      7.787084
  H      -2.045763     -4.059427      8.154129
  H      -4.179505     -3.023955      8.197166
  H       0.038290     -4.355697      3.987584
  H       2.497013     -4.335594      3.945005
  H       3.776092     -4.422312      6.077446
  H       0.139770     -4.606808      8.270209
  N      -2.471966     -3.290190      4.523970
  N      -1.666180     -2.340367      4.623369
  H      -1.924545     -1.396792      4.334435
  H      -0.727278     -2.481757      4.996251
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668040-ShZD/orca E -7535.101779765177
  N      -3.228818     -4.133121      2.666186
  C      -2.858802     -5.009644      1.567522
  C      -2.275828     -6.273321      2.185911
  N      -3.183569     -6.687811      3.285079
  C      -4.312961     -7.442880      2.689940
  C      -5.553449     -7.161723      3.524746
  N      -5.512164     -5.756426      3.865297
  Mo     -3.852488     -4.881195      4.371315
  N      -2.124912     -5.389348      5.101096
  C      -1.540502     -6.715224      5.083524
  C      -2.452291     -7.577390      4.219787
  H      -1.481136     -7.133823      6.097908
  H      -0.515782     -6.681141      4.688797
  H      -3.188358     -8.081901      4.853931
  H      -1.883680     -8.329267      3.659568
  H      -6.449962     -7.416708      2.952240
  H      -5.568204     -7.768457      4.447148
  H      -4.491083     -7.081712      1.672969
  H      -4.088498     -8.513426      2.646590
  H      -2.107524     -4.545576      0.923220
  H      -3.745778     -5.240871      0.956509
  H      -1.286538     -6.046076      2.593881
  H      -2.174613     -7.078841      1.449962
  C      -3.019884     -2.717210      2.380267
  C      -4.062711     -2.175221      1.351478
  C      -3.865505     -0.721156      1.068580
  S      -3.565800     -0.154169     -0.449840
  C      -3.923855      0.245168      2.159595
  O      -4.040937     -0.043165      3.342473
  C      -1.597850     -2.386714      1.952000
  C      -1.163797     -2.429352      0.626968
  C       0.140921     -2.086329      0.295779
  C       1.039886     -1.684802      1.272078
  C       0.593934     -1.636476      2.581164
  F       1.444277     -1.236748      3.559584
  C      -0.698955     -1.983575      2.936696
  C      -6.799788     -5.134792      4.226380
  C      -7.047635     -3.872665      3.358435
  C      -6.742216     -2.588846      4.084929
  S      -7.823765     -1.302741      3.991712
  C      -5.563775     -2.458745      4.807470
  O      -4.682570     -3.401264      4.810552
  C      -7.989415     -6.074078      4.159312
  C      -8.457202     -6.658855      5.332947
  C      -9.556405     -7.507170      5.315394
  C     -10.208666     -7.788684      4.124105
  C      -9.729875     -7.202715      2.963930
  F     -10.346877     -7.466113      1.787108
  C      -8.635380     -6.355440      2.955019
  C      -1.591892     -4.547430      6.160273
  C      -2.284658     -4.933723      7.517485
  C      -3.753995     -4.939107      7.297551
  S      -4.451578     -6.293426      6.553791
  C      -4.602117     -3.854170      7.697745
  O      -5.777283     -3.718873      7.355372
  C      -0.075702     -4.557437      6.208704
  C       0.607349     -4.409934      4.998932
  C       1.990867     -4.383352      4.957836
  C       2.729545     -4.499936      6.127180
  C       2.039078     -4.641882      7.318616
  F       2.734684     -4.751308      8.475016
  C       0.654096     -4.677767      7.385948
  H      -3.199532     -2.174939      3.310500
  H      -5.051508     -2.298892      1.805924
  H      -4.020267     -2.736653      0.417566
  H      -3.834118      1.297504      1.838700
  H      -1.841663     -2.694758     -0.171508
  H       0.456530     -2.121463     -0.737706
  H       2.055845     -1.402790      1.033405
  H      -0.994535     -1.912271      3.976309
  H      -6.735178     -4.811272      5.279873
  H      -6.432645     -3.943661      2.449795
  H      -8.093656     -3.832406      3.051403
  H      -5.346050     -1.537745      5.344358
  H      -7.963641     -6.442100      6.271374
  H      -9.911639     -7.947756      6.236747
  H     -11.069948     -8.440514      4.085319
  H      -8.311880     -5.929371      2.015071
  H      -1.902172     -3.514894      5.965264
  H      -1.929889     -5.921813      7.826460
  H      -2.018045     -4.188584      8.270090
  H      -4.126658     -3.100703      8.358150
  H       0.040199     -4.294637      4.083313
  H       2.499347     -4.261486      4.011707
  H       3.809883     -4.475754      6.126521
  H       0.191176     -4.790807      8.354861
  N      -2.480858     -3.216930      4.551101
  N      -1.677888     -2.254681      4.624052
  H      -1.955436     -1.302185      4.328216
  H      -0.726164     -2.389704      5.006137
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668040-ShZD/orca E -7535.190780056580
  N      -3.233644     -4.095442      2.662705
  C      -2.857904     -4.983219      1.573316
  C      -2.267435     -6.240113      2.192585
  N      -3.174435     -6.662342      3.291149
  C      -4.302816     -7.420426      2.690295
  C      -5.548410     -7.150941      3.520924
  N      -5.524374     -5.743016      3.869626
  Mo     -3.860297     -4.855798      4.390855
  N      -2.114056     -5.385143      5.144216
  C      -1.538350     -6.715647      5.109615
  C      -2.443492     -7.558519      4.227381
  H      -1.490411     -7.152728      6.118751
  H      -0.508846     -6.680060      4.724011
  H      -3.185570     -8.067032      4.852198
  H      -1.873472     -8.306525      3.660576
  H      -6.441094     -7.410219      2.942487
  H      -5.562525     -7.764137      4.440402
  H      -4.479448     -7.055152      1.673556
  H      -4.070761     -8.490629      2.643209
  H      -2.108797     -4.517980      0.925920
  H      -3.744281     -5.225906      0.962487
  H      -1.277931     -6.009739      2.601337
  H      -2.163884     -7.046500      1.455421
  C      -3.026925     -2.680229      2.339578
  C      -4.072030     -2.158183      1.300176
  C      -3.876364     -0.708877      0.984411
  S      -3.584345     -0.162808     -0.541126
  C      -3.930043      0.282100      2.065677
  O      -4.039311      0.007373      3.254963
  C      -1.598508     -2.367146      1.907054
  C      -1.170061     -2.440323      0.577656
  C       0.137464     -2.112860      0.228430
  C       1.049263     -1.697157      1.191288
  C       0.611732     -1.620289      2.504059
  F       1.475131     -1.211656      3.469876
  C      -0.683605     -1.950746      2.879937
  C      -6.826650     -5.129902      4.229123
  C      -7.087377     -3.862732      3.367402
  C      -6.804257     -2.570935      4.094260
  S      -7.894768     -1.296467      3.998742
  C      -5.624578     -2.423914      4.824978
  O      -4.728227     -3.357756      4.834032
  C      -8.005107     -6.083174      4.151734
  C      -8.470548     -6.681620      5.322965
  C      -9.562141     -7.545251      5.295529
  C     -10.207896     -7.828146      4.097056
  C      -9.730647     -7.227874      2.940425
  F     -10.341025     -7.492132      1.759222
  C      -8.644949     -6.365784      2.940885
  C      -1.567137     -4.575529      6.233987
  C      -2.274222     -4.989428      7.578072
  C      -3.746160     -4.965240      7.351548
  S      -4.441011     -6.293655      6.568880
  C      -4.579679     -3.866600      7.783783
  O      -5.751718     -3.693251      7.448057
  C      -0.051266     -4.598920      6.272875
  C       0.619610     -4.411088      5.056950
  C       2.005662     -4.384181      4.999264
  C       2.759419     -4.544020      6.158238
  C       2.080481     -4.727106      7.354521
  F       2.790580     -4.878035      8.497246
  C       0.693163     -4.762003      7.438799
  H      -3.212534     -2.117610      3.250885
  H      -5.060571     -2.272711      1.762733
  H      -4.034843     -2.739192      0.375911
  H      -3.842819      1.332063      1.727511
  H      -1.858293     -2.717086     -0.212216
  H       0.445552     -2.171581     -0.809507
  H       2.068751     -1.427511      0.939060
  H      -0.959583     -1.853351      3.925172
  H      -6.769216     -4.812590      5.285165
  H      -6.466947     -3.923247      2.459991
  H      -8.133529     -3.834143      3.055743
  H      -5.416799     -1.499291      5.362828
  H      -7.980998     -6.463282      6.266660
  H      -9.916814     -7.997126      6.215264
  H     -11.063469     -8.491955      4.050408
  H      -8.322323     -5.928553      2.002096
  H      -1.862057     -3.538883      6.076931
  H      -1.936958     -5.992640      7.863402
  H      -1.998002     -4.267229      8.353437
  H      -4.086028     -3.142279      8.467056
  H       0.039801     -4.262996      4.149981
  H       2.502501     -4.227486      4.047486
  H       3.842783     -4.521514      6.146301
  H       0.239186     -4.906924      8.411419
  N      -2.484881     -3.155244      4.596356
  N      -1.688343     -2.199130      4.653838
  H      -1.976755     -1.237703      4.360642
  H      -0.729312     -2.335398      5.046566
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668040-ShZD/orca E -7535.255519002050
  N      -3.235163     -4.058653      2.658338
  C      -2.855839     -4.958763      1.578533
  C      -2.259889     -6.208774      2.198228
  N      -3.165891     -6.636998      3.295946
  C      -4.295319     -7.395788      2.691355
  C      -5.543824     -7.135987      3.518305
  N      -5.534828     -5.726436      3.873314
  Mo     -3.865567     -4.828617      4.408776
  N      -2.102483     -5.381494      5.186110
  C      -1.538339     -6.717862      5.131596
  C      -2.437592     -7.541008      4.231688
  H      -1.502881     -7.174313      6.134357
  H      -0.504145     -6.681968      4.755402
  H      -3.186455     -8.052615      4.846745
  H      -1.868323     -8.285934      3.657786
  H      -6.433464     -7.398409      2.934834
  H      -5.557897     -7.755116      4.434969
  H      -4.470426     -7.026423      1.675054
  H      -4.057255     -8.465704      2.640736
  H      -2.108476     -4.494752      0.927224
  H      -3.742089     -5.211218      0.968382
  H      -1.269836     -5.977261      2.607731
  H      -2.155781     -7.016477      1.460398
  C      -3.030714     -2.645833      2.301984
  C      -4.081627     -2.145869      1.256668
  C      -3.892439     -0.701822      0.908333
  S      -3.614052     -0.174721     -0.623546
  C      -3.941262      0.313324      1.979959
  O      -4.038912      0.052593      3.173714
  C      -1.598289     -2.347863      1.860880
  C      -1.178194     -2.449762      0.527586
  C       0.130367     -2.137803      0.159140
  C       1.055818     -1.709738      1.106945
  C       0.627688     -1.605738      2.422457
  F       1.503731     -1.189879      3.375531
  C      -0.668276     -1.919099      2.818273
  C      -6.849790     -5.121400      4.230428
  C      -7.123127     -3.851223      3.374188
  C      -6.862286     -2.552256      4.099598
  S      -7.958973     -1.288195      4.001575
  C      -5.681667     -2.389175      4.837698
  O      -4.772848     -3.311335      4.854120
  C      -8.016045     -6.088750      4.144294
  C      -8.477805     -6.699665      5.313169
  C      -9.560247     -7.578494      5.277216
  C     -10.199434     -7.864074      4.073099
  C      -9.725187     -7.250718      2.919847
  F     -10.329321     -7.517236      1.735254
  C      -8.649718     -6.373773      2.928217
  C      -1.545525     -4.608525      6.303912
  C      -2.263914     -5.047808      7.635469
  C      -3.735012     -4.993802      7.402274
  S      -4.430160     -6.292815      6.582059
  C      -4.551460     -3.882279      7.865717
  O      -5.718387     -3.672389      7.537964
  C      -0.030222     -4.642995      6.334903
  C       0.632399     -4.411839      5.118284
  C       2.020184     -4.380443      5.050648
  C       2.783881     -4.583030      6.199836
  C       2.112498     -4.810472      7.394985
  F       2.832152     -5.002308      8.525426
  C       0.723608     -4.847984      7.489853
  H      -3.220755     -2.064069      3.197271
  H      -5.068009     -2.253478      1.729940
  H      -4.051322     -2.745633      0.342396
  H      -3.860592      1.360274      1.624124
  H      -1.877716     -2.737162     -0.251964
  H       0.429072     -2.219024     -0.882636
  H       2.077668     -1.452668      0.840840
  H      -0.926613     -1.797933      3.864659
  H      -6.798573     -4.809713      5.288610
  H      -6.497678     -3.901780      2.468044
  H      -8.169101     -3.834377      3.057737
  H      -5.482600     -1.460835      5.375417
  H      -7.992148     -6.478668      6.261080
  H      -9.913297     -8.040693      6.195362
  H     -11.048238     -8.539929      4.019686
  H      -8.329017     -5.926252      1.990666
  H      -1.828145     -3.567935      6.183927
  H      -1.943849     -6.064352      7.897908
  H      -1.977861     -4.348480      8.431494
  H      -4.039296     -3.189090      8.570643
  H       0.043932     -4.231696      4.219598
  H       2.508916     -4.185806      4.098261
  H       3.869561     -4.559249      6.181416
  H       0.274478     -5.026803      8.462172
  N      -2.488394     -3.090877      4.637220
  N      -1.698875     -2.142561      4.678308
  H      -1.995189     -1.176145      4.388849
  H      -0.734815     -2.276650      5.079898
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668040-ShZD/orca E -7535.301706179165
  N      -3.234457     -4.025668      2.654418
  C      -2.854157     -4.937458      1.582953
  C      -2.254528     -6.181305      2.201412
  N      -3.159189     -6.614500      3.297618
  C      -4.291838     -7.370797      2.690587
  C      -5.540629     -7.119114      3.515364
  N      -5.543884     -5.709233      3.876569
  Mo     -3.868882     -4.803778      4.425090
  N      -2.091246     -5.380012      5.221993
  C      -1.539266     -6.722393      5.145388
  C      -2.434565     -7.527624      4.230210
  H      -1.514525     -7.197586      6.141074
  H      -0.501240     -6.686401      4.776936
  H      -3.189756     -8.042197      4.835899
  H      -1.867985     -8.269816      3.648372
  H      -6.428286     -7.382816      2.927997
  H      -5.554978     -7.744696      4.428598
  H      -4.465616     -6.996290      1.675347
  H      -4.049655     -8.440490      2.635252
  H      -2.108119     -4.476519      0.927262
  H      -3.740856     -5.196823      0.973738
  H      -1.263672     -5.950882      2.611837
  H      -2.151491     -6.990123      1.462821
  C      -3.030765     -2.615649      2.270162
  C      -4.089469     -2.135313      1.223919
  C      -3.907367     -0.696362      0.848516
  S      -3.646283     -0.182039     -0.687749
  C      -3.948129      0.337672      1.914522
  O      -4.030736      0.086608      3.110772
  C      -1.595185     -2.331817      1.818290
  C      -1.187493     -2.458856      0.481067
  C       0.120360     -2.164037      0.091566
  C       1.062119     -1.728704      1.022304
  C       0.647187     -1.600495      2.340524
  F       1.537792     -1.180860      3.279594
  C      -0.647576     -1.895038      2.757474
  C      -6.869388     -5.112246      4.232108
  C      -7.155306     -3.840166      3.381962
  C      -6.915534     -2.536393      4.106498
  S      -8.015970     -1.280784      4.008374
  C      -5.733609     -2.360776      4.850527
  O      -4.814829     -3.269640      4.873024
  C      -8.023457     -6.092975      4.138525
  C      -8.479954     -6.716354      5.304632
  C      -9.552481     -7.609468      5.261120
  C     -10.186098     -7.897033      4.052825
  C      -9.716636     -7.270661      2.903155
  F     -10.315858     -7.538795      1.716063
  C      -8.652041     -6.379532      2.918503
  C      -1.530811     -4.639138      6.360282
  C      -2.256686     -5.097667      7.683379
  C      -3.724270     -5.021610      7.443289
  S      -4.420543     -6.293936      6.592256
  C      -4.525229     -3.898187      7.930469
  O      -5.686443     -3.658513      7.609736
  C      -0.015791     -4.679427      6.386923
  C       0.643829     -4.412089      5.173809
  C       2.032951     -4.373745      5.104410
  C       2.800409     -4.608792      6.247313
  C       2.131322     -4.873301      7.436970
  F       2.854549     -5.096556      8.559355
  C       0.741327     -4.916075      7.534425
  H      -3.223994     -2.017139      3.152329
  H      -5.072044     -2.237193      1.709811
  H      -4.068857     -2.750502      0.318222
  H      -3.874697      1.382202      1.544758
  H      -1.900257     -2.753188     -0.286481
  H       0.406413     -2.265117     -0.953981
  H       2.085095     -1.485432      0.740800
  H      -0.887024     -1.753173      3.803200
  H      -6.822625     -4.806913      5.292390
  H      -6.526065     -3.880182      2.476574
  H      -8.200932     -3.834510      3.061090
  H      -5.541703     -1.429559      5.388707
  H      -7.997325     -6.493249      6.255709
  H      -9.902594     -8.081925      6.177371
  H     -11.027629     -8.584305      3.993440
  H      -8.334620     -5.921592      1.982637
  H      -1.807063     -3.593734      6.267739
  H      -1.949164     -6.123374      7.928954
  H      -1.963115     -4.415615      8.494260
  H      -3.996777     -3.232158      8.652127
  H       0.051421     -4.208922      4.280292
  H       2.518639     -4.147702      4.154983
  H       3.887820     -4.581683      6.228173
  H       0.292108     -5.123159      8.503439
  N      -2.488331     -3.033506      4.681164
  N      -1.701926     -2.093295      4.707894
  H      -2.001820     -1.122207      4.425237
  H      -0.734807     -2.224942      5.116227
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668040-ShZD/orca E -7535.334498856857
  N      -3.229987     -3.996635      2.650892
  C      -2.851146     -4.919621      1.586920
  C      -2.249648     -6.158149      2.204289
  N      -3.153579     -6.594640      3.298205
  C      -4.290855     -7.345929      2.689965
  C      -5.537794     -7.099641      3.513388
  N      -5.550201     -5.690139      3.878458
  Mo     -3.869685     -4.779815      4.438626
  N      -2.081516     -5.379739      5.253853
  C      -1.542184     -6.727639      5.154789
  C      -2.434681     -7.517254      4.226494
  H      -1.527495     -7.219912      6.143220
  H      -0.500723     -6.692049      4.793864
  H      -3.196315     -8.034061      4.822908
  H      -1.872038     -8.257603      3.637414
  H      -6.424199     -7.363580      2.923198
  H      -5.553438     -7.730860      4.423419
  H      -4.462822     -6.966523      1.675871
  H      -4.046459     -8.415505      2.630006
  H      -2.105848     -4.464018      0.926297
  H      -3.738526     -5.183146      0.978600
  H      -1.258203     -5.930369      2.616290
  H      -2.148448     -6.968448      1.465684
  C      -3.026213     -2.589462      2.244714
  C      -4.096022     -2.127145      1.202827
  C      -3.923956     -0.692569      0.805273
  S      -3.685031     -0.186328     -0.734550
  C      -3.954909      0.355978      1.868183
  O      -4.019190      0.112324      3.065888
  C      -1.590554     -2.317185      1.777325
  C      -1.200225     -2.465759      0.435767
  C       0.104809     -2.188864      0.022880
  C       1.065397     -1.750759      0.934361
  C       0.667889     -1.600608      2.255629
  F       1.575190     -1.179953      3.178803
  C      -0.623814     -1.875060      2.694900
  C      -6.884218     -5.100824      4.231369
  C      -7.182028     -3.829382      3.385587
  C      -6.962369     -2.522445      4.109070
  S      -8.064665     -1.273459      4.010683
  C      -5.779440     -2.337385      4.858429
  O      -4.852901     -3.232314      4.886868
  C      -8.026277     -6.094491      4.132645
  C      -8.476444     -6.728492      5.296400
  C      -9.538260     -7.635217      5.247340
  C     -10.166785     -7.926156      4.036439
  C      -9.703468     -7.288651      2.889650
  F     -10.298529     -7.559743      1.701026
  C      -8.650383     -6.383766      2.910098
  C      -1.522239     -4.670013      6.408501
  C      -2.252670     -5.144621      7.726141
  C      -3.714645     -5.049866      7.478308
  S      -4.414035     -6.295234      6.598305
  C      -4.500452     -3.915474      7.984028
  O      -5.655669     -3.649979      7.668952
  C      -0.007153     -4.712879      6.433070
  C       0.652262     -4.411397      5.226785
  C       2.042116     -4.363248      5.160851
  C       2.809798     -4.625775      6.298993
  C       2.140372     -4.925560      7.480049
  F       2.863903     -5.175929      8.596677
  C       0.749818     -4.976297      7.575003
  H      -3.220495     -1.976838      3.117521
  H      -5.072660     -2.225480      1.703462
  H      -4.087577     -2.754789      0.304519
  H      -3.891263      1.398217      1.486644
  H      -1.927975     -2.764274     -0.317682
  H       0.374712     -2.307317     -1.026334
  H       2.087891     -1.522233      0.635563
  H      -0.844071     -1.714471      3.738797
  H      -6.840792     -4.800898      5.293249
  H      -6.549653     -3.859417      2.480998
  H      -8.226810     -3.834934      3.059729
  H      -5.594140     -1.403500      5.396880
  H      -7.996481     -6.502324      6.249382
  H      -9.884409     -8.116335      6.161948
  H     -11.000370     -8.624362      3.972658
  H      -8.337285     -5.916851      1.975843
  H      -1.795521     -3.620108      6.338907
  H      -1.955083     -6.177255      7.957749
  H      -1.952211     -4.477128      8.548231
  H      -3.957622     -3.275020      8.720045
  H       0.058633     -4.189962      4.337114
  H       2.527591     -4.107625      4.217317
  H       3.898213     -4.593123      6.282653
  H       0.298016     -5.209989      8.538181
  N      -2.486508     -2.980051      4.723303
  N      -1.699603     -2.046380      4.737969
  H      -1.998708     -1.071872      4.463371
  H      -0.731825     -2.173769      5.150762
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668040-ShZD/orca E -7535.357738613842
  N      -3.220916     -3.972684      2.647707
  C      -2.845669     -4.905320      1.589925
  C      -2.244023     -6.140013      2.206608
  N      -3.148673     -6.578616      3.297227
  C      -4.291378     -7.322471      2.687998
  C      -5.534782     -7.078799      3.511008
  N      -5.553027     -5.669964      3.877668
  Mo     -3.867395     -4.757980      4.448283
  N      -2.073508     -5.381754      5.280050
  C      -1.546180     -6.734182      5.159479
  C      -2.437265     -7.510813      4.220749
  H      -1.539855     -7.241067      6.141048
  H      -0.501872     -6.699407      4.805305
  H      -3.205118     -8.029259      4.808252
  H      -1.879084     -8.250171      3.625604
  H      -6.420597     -7.342163      2.919057
  H      -5.552802     -7.714787      4.418146
  H      -4.460822     -6.938376      1.675055
  H      -4.046727     -8.392117      2.623314
  H      -2.100570     -4.456511      0.924102
  H      -3.733765     -5.170125      0.982094
  H      -1.252564     -5.915919      2.621389
  H      -2.144488     -6.951876      1.468512
  C      -3.016570     -2.567896      2.226155
  C      -4.100421     -2.121810      1.192327
  C      -3.943680     -0.690555      0.776410
  S      -3.730595     -0.190434     -0.767101
  C      -3.967332      0.370275      1.835906
  O      -4.012458      0.134937      3.034930
  C      -1.583759     -2.303756      1.740017
  C      -1.214371     -2.468468      0.393549
  C       0.086388     -2.209336     -0.043286
  C       1.067351     -1.773985      0.848500
  C       0.690585     -1.605861      2.173457
  F       1.615992     -1.187924      3.080114
  C      -0.596878     -1.859802      2.634965
  C      -6.893745     -5.087474      4.227436
  C      -7.202599     -3.818986      3.383964
  C      -7.001227     -2.510481      4.106970
  S      -8.103995     -1.266158      4.008040
  C      -5.817764     -2.319622      4.861413
  O      -4.885225     -3.201726      4.894777
  C      -8.025257     -6.092777      4.127166
  C      -8.467456     -6.734701      5.290005
  C      -9.518884     -7.653668      5.239083
  C     -10.144506     -7.949442      4.027688
  C      -9.689293     -7.303502      2.882051
  F     -10.282512     -7.578889      1.693520
  C      -8.647283     -6.386006      2.904130
  C      -1.519547     -4.700308      6.446725
  C      -2.252468     -5.187945      7.762224
  C      -3.708080     -5.078748      7.506640
  S      -4.411542     -6.297547      6.598455
  C      -4.480367     -3.934688      8.025134
  O      -5.630061     -3.648155      7.713856
  C      -0.003878     -4.742544      6.472041
  C       0.657679     -4.410452      5.274693
  C       2.047814     -4.350335      5.216576
  C       2.812916     -4.634150      6.351942
  C       2.141009     -4.965892      7.522622
  F       2.862232     -5.238034      8.635942
  C       0.750274     -5.026845      7.610795
  H      -3.210120     -1.945162      3.093062
  H      -5.069589     -2.219883      1.708466
  H      -4.104452     -2.759409      0.300411
  H      -3.917733      1.409656      1.442422
  H      -1.957849     -2.767519     -0.345109
  H       0.337830     -2.341130     -1.096099
  H       2.088074     -1.560596      0.531593
  H      -0.798451     -1.683305      3.678235
  H      -6.852039     -4.791669      5.290384
  H      -6.568002     -3.839891      2.480042
  H      -8.246117     -3.835445      3.052781
  H      -5.638889     -1.383485      5.400431
  H      -7.988524     -6.504513      6.243186
  H      -9.859524     -8.141135      6.153103
  H     -10.970325     -8.657507      3.962359
  H      -8.340166     -5.912214      1.970665
  H      -1.792635     -3.646712      6.394232
  H      -1.961499     -6.225389      7.982552
  H      -1.945760     -4.531743      8.591796
  H      -3.925999     -3.316611      8.772922
  H       0.064933     -4.176636      4.386982
  H       2.535543     -4.068663      4.280935
  H       3.901720     -4.594142      6.341259
  H       0.294096     -5.284430      8.566491
  N      -2.482573     -2.933229      4.765221
  N      -1.692017     -2.004789      4.772553
  H      -1.986632     -1.027031      4.507837
  H      -0.725490     -2.126700      5.187574
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668040-ShZD/orca E -7535.374339019459
  N      -3.206860     -3.955054      2.643267
  C      -2.837206     -4.895324      1.590180
  C      -2.236724     -6.127736      2.207226
  N      -3.143821     -6.567397      3.294019
  C      -4.292236     -7.302124      2.683723
  C      -5.530998     -7.058085      3.507526
  N      -5.551681     -5.649567      3.872812
  Mo     -3.861141     -4.738911      4.451979
  N      -2.066828     -5.386019      5.299390
  C      -1.550004     -6.741843      5.159722
  C      -2.441114     -7.508339      4.213557
  H      -1.549806     -7.260206      6.135486
  H      -0.503491     -6.708350      4.811170
  H      -3.214650     -8.027637      4.793090
  H      -1.887204     -8.247757      3.614200
  H      -6.417004     -7.320702      2.915152
  H      -5.552144     -7.697327      4.412593
  H      -4.458623     -6.914015      1.671736
  H      -4.049236     -8.372126      2.614569
  H      -2.092149     -4.454007      0.918794
  H      -3.726096     -5.159153      0.982589
  H      -1.246020     -5.907299      2.625988
  H      -2.137821     -6.941287      1.470243
  C      -3.002764     -2.551712      2.213363
  C      -4.103789     -2.119189      1.191756
  C      -3.967614     -0.689836      0.763013
  S      -3.783665     -0.192575     -0.783859
  C      -3.987092      0.379345      1.820069
  O      -4.012796      0.150762      3.019924
  C      -1.576523     -2.291527      1.704883
  C      -1.231291     -2.465655      0.352640
  C       0.064105     -2.223145     -0.108149
  C       1.066428     -1.796523      0.764426
  C       0.713244     -1.615706      2.094033
  F       1.657943     -1.204692      2.983951
  C      -0.569167     -1.849565      2.577326
  C      -6.897415     -5.072300      4.219068
  C      -7.215967     -3.809120      3.374832
  C      -7.030293     -2.500093      4.097811
  S      -8.132292     -1.258372      3.997148
  C      -5.847132     -2.307048      4.857559
  O      -4.910039     -3.178853      4.894319
  C      -8.020915     -6.087110      4.122140
  C      -8.453674     -6.733016      5.286420
  C      -9.496255     -7.662076      5.238519
  C     -10.122150     -7.964491      4.028998
  C      -9.676768     -7.314012      2.881963
  F     -10.271308     -7.595316      1.695556
  C      -8.644276     -6.385917      2.901019
  C      -1.521112     -4.729417      6.475524
  C      -2.255895     -5.228535      7.790908
  C      -3.705267     -5.108380      7.528122
  S      -4.412889     -6.300389      6.591078
  C      -4.466297     -3.956256      8.054411
  O      -5.611208     -3.653386      7.744832
  C      -0.004427     -4.768073      6.505967
  C       0.662270     -4.407409      5.319891
  C       2.052324     -4.333320      5.274333
  C       2.811739     -4.633781      6.409359
  C       2.134633     -4.995615      7.567695
  F       2.850507     -5.285657      8.680270
  C       0.743923     -5.068959      7.644297
  H      -3.192920     -1.923798      3.078634
  H      -5.063955     -2.221008      1.724228
  H      -4.120334     -2.763570      0.304575
  H      -3.955551      1.416129      1.416707
  H      -1.990869     -2.761377     -0.371217
  H       0.295387     -2.363173     -1.164740
  H       2.084317     -1.598019      0.429051
  H      -0.752681     -1.660595      3.621843
  H      -6.855553     -4.778138      5.282310
  H      -6.579900     -3.822598      2.471474
  H      -8.257866     -3.835903      3.038080
  H      -5.674519     -1.369197      5.397559
  H      -7.973433     -6.497578      6.237898
  H      -9.830010     -8.152611      6.153710
  H     -10.941336     -8.680710      3.965883
  H      -8.344761     -5.908285      1.966788
  H      -1.795624     -3.673588      6.435676
  H      -1.968489     -6.269308      8.001169
  H      -1.943564     -4.581103      8.625258
  H      -3.903703     -3.356528      8.811694
  H       0.072972     -4.165679      4.431964
  H       2.544990     -4.027909      4.348518
  H       3.900436     -4.584689      6.407640
  H       0.281436     -5.348991      8.590822
  N      -2.476769     -2.894098      4.803702
  N      -1.680712     -1.970752      4.809616
  H      -1.967758     -0.989559      4.556303
  H      -0.715992     -2.087527      5.225121
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668040-ShZD/orca E -7535.386507906640
  N      -3.188785     -3.943898      2.636609
  C      -2.826138     -4.889645      1.586729
  C      -2.227587     -6.120966      2.205391
  N      -3.138681     -6.560904      3.288267
  C      -4.292521     -7.285724      2.676604
  C      -5.526178     -7.038751      3.502433
  N      -5.546389     -5.629789      3.863424
  Mo     -3.850902     -4.722715      4.448702
  N      -2.061245     -5.391582      5.311388
  C      -1.552472     -6.749620      5.156060
  C      -2.444900     -7.508860      4.205515
  H      -1.555504     -7.276154      6.127494
  H      -0.504481     -6.717514      4.811382
  H      -3.223175     -8.028219      4.778653
  H      -1.894461     -8.249322      3.604033
  H      -6.413200     -7.301049      2.911132
  H      -5.550518     -7.679380      4.406572
  H      -4.455697     -6.894410      1.665342
  H      -4.052766     -8.356388      2.603397
  H      -2.081396     -4.455573      0.909465
  H      -3.715964     -5.151296      0.979436
  H      -1.238520     -5.903013      2.629158
  H      -2.127538     -6.936276      1.470083
  C      -2.987049     -2.540671      2.204586
  C      -4.107865     -2.117544      1.199673
  C      -3.995130     -0.688407      0.765215
  S      -3.842556     -0.189269     -0.783900
  C      -4.011920      0.383650      1.822614
  O      -4.017969      0.157515      3.022455
  C      -1.570995     -2.281001      1.670845
  C      -1.252400     -2.457707      0.312094
  C       0.037055     -2.230687     -0.172067
  C       1.061162     -1.818986      0.682500
  C       0.733621     -1.631370      2.017694
  F       1.698476     -1.232122      2.891147
  C      -0.543311     -1.845548      2.522128
  C      -6.895634     -5.056023      4.206086
  C      -7.222087     -3.799986      3.357843
  C      -7.048993     -2.490959      4.081157
  S      -8.148937     -1.249750      3.977019
  C      -5.867183     -2.299055      4.846762
  O      -4.926785     -3.163866      4.884735
  C      -8.013737     -6.078131      4.117655
  C      -8.435754     -6.723958      5.285933
  C      -9.471342     -7.661008      5.245952
  C     -10.100753     -7.971970      4.040537
  C      -9.666663     -7.320954      2.889473
  F     -10.265628     -7.609925      1.707211
  C      -8.641887     -6.384328      2.900783
  C      -1.525558     -4.755340      6.495595
  C      -2.262982     -5.265215      7.811509
  C      -3.706924     -5.137201      7.542828
  S      -4.417622     -6.302491      6.576277
  C      -4.459259     -3.978485      8.072700
  O      -5.600174     -3.663684      7.762738
  C      -0.007757     -4.788572      6.536222
  C       0.667273     -4.401130      5.363614
  C       2.056964     -4.312318      5.335090
  C       2.807476     -4.626130      6.472333
  C       2.122230     -5.016319      7.616392
  F       2.829550     -5.321553      8.730600
  C       0.731702     -5.103153      7.676802
  H      -3.170200     -1.912480      3.072290
  H      -5.057558     -2.226572      1.749368
  H      -4.137495     -2.765005      0.314985
  H      -4.000306      1.419091      1.413978
  H      -2.028242     -2.746071     -0.397466
  H       0.247251     -2.373575     -1.232726
  H       2.075578     -1.635107      0.328887
  H      -0.708865     -1.647990      3.569552
  H      -6.851890     -4.760292      5.268656
  H      -6.584824     -3.808171      2.455157
  H      -8.262069     -3.836153      3.015315
  H      -5.700268     -1.360391      5.388536
  H      -7.951825     -6.481977      6.233956
  H      -9.797043     -8.151289      6.164245
  H     -10.914701     -8.694701      3.983421
  H      -8.351422     -5.906051      1.963966
  H      -1.802269     -3.698349      6.464838
  H      -1.976516     -6.308266      8.012013
  H      -1.945755     -4.624535      8.648833
  H      -3.891557     -3.391970      8.836875
  H       0.084259     -4.154457      4.473158
  H       2.557223     -3.985304      4.420745
  H       3.895685     -4.567118      6.482871
  H       0.261065     -5.404518      8.612686
  N      -2.469811     -2.863430      4.837071
  N      -1.666693     -1.946315      4.847906
  H      -1.943140     -0.960837      4.607016
  H      -0.703035     -2.060818      5.262463
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668040-ShZD/orca E -7535.395848175942
  N      -3.168003     -3.937536      2.628256
  C      -2.812441     -4.886764      1.580381
  C      -2.216166     -6.117553      2.201767
  N      -3.132573     -6.557363      3.280561
  C      -4.290753     -7.272557      2.666876
  C      -5.519606     -7.021141      3.495274
  N      -5.537668     -5.610945      3.849750
  Mo     -3.837406     -4.708220      4.439059
  N      -2.057169     -5.396857      5.317703
  C      -1.553392     -6.755891      5.150245
  C      -2.447467     -7.510249      4.197491
  H      -1.556964     -7.287894      6.118693
  H      -0.504537     -6.724612      4.807809
  H      -3.229583     -8.029078      4.765694
  H      -1.899150     -8.252324      3.595840
  H      -6.408161     -7.284065      2.906269
  H      -5.546567     -7.661324      4.399672
  H      -4.450739     -6.878739      1.656158
  H      -4.055134     -8.344070      2.590158
  H      -2.068464     -4.458817      0.897413
  H      -3.703192     -5.146138      0.973488
  H      -1.229716     -5.900133      2.631553
  H      -2.112633     -6.934531      1.468562
  C      -2.971731     -2.533223      2.198332
  C      -4.113769     -2.115628      1.213646
  C      -4.025000     -0.685415      0.779500
  S      -3.904148     -0.180721     -0.770569
  C      -4.039721      0.384908      1.839755
  O      -4.026779      0.156985      3.038767
  C      -1.568594     -2.272109      1.637814
  C      -1.277575     -2.446464      0.272544
  C       0.005905     -2.234297     -0.233571
  C       1.051184     -1.842338      0.604639
  C       0.749841     -1.652648      1.945812
  F       1.735023     -1.269497      2.803452
  C      -0.521669     -1.847185      2.470215
  C      -6.889229     -5.039434      4.188956
  C      -7.221709     -3.791621      3.334076
  C      -7.058065     -2.482592      4.057776
  S      -8.154749     -1.240091      3.948122
  C      -5.878720     -2.294324      4.829920
  O      -4.936227     -3.155364      4.866775
  C      -8.003836     -6.067053      4.113563
  C      -8.413770     -6.709279      5.288124
  C      -9.443763     -7.652770      5.260415
  C     -10.079490     -7.974188      4.061130
  C      -9.658101     -7.326106      2.903740
  F     -10.264095     -7.624598      1.727484
  C      -8.639683     -6.382538      2.903051
  C      -1.532395     -4.777420      6.509702
  C      -2.273913     -5.297964      7.825389
  C      -3.713260     -5.163583      7.552193
  S      -4.425412     -6.302235      6.555952
  C      -4.458740     -3.999216      8.082643
  O      -5.596079     -3.675575      7.770249
  C      -0.013743     -4.805449      6.563854
  C       0.671316     -4.392788      5.406002
  C       2.060341     -4.289939      5.396655
  C       2.800169     -4.615761      6.537344
  C       2.105302     -5.032907      7.665918
  F       2.802299     -5.352223      8.782753
  C       0.715173     -5.132888      7.707804
  H      -3.144188     -1.908169      3.071343
  H      -5.051910     -2.233969      1.780906
  H      -4.156859     -2.763302      0.329684
  H      -4.047946      1.420362      1.430594
  H      -2.069314     -2.724479     -0.423490
  H       0.195359     -2.375991     -1.298282
  H       2.061948     -1.673118      0.233832
  H      -0.669527     -1.644245      3.521163
  H      -6.842338     -4.738834      5.249873
  H      -6.583016     -3.796694      2.432432
  H      -8.259572     -3.836009      2.985681
  H      -5.716492     -1.356062      5.374604
  H      -7.924091     -6.459455      6.231147
  H      -9.760250     -8.139960      6.183551
  H     -10.889258     -8.702264      4.013402
  H      -8.359621     -5.906509      1.961934
  H      -1.811417     -3.720045      6.486194
  H      -1.987053     -6.342822      8.015555
  H      -1.952305     -4.663124      8.665008
  H      -3.888363     -3.421084      8.851383
  H       0.096391     -4.142028      4.511738
  H       2.569428     -3.942818      4.494691
  H       3.887570     -4.547034      6.561834
  H       0.235878     -5.454764      8.632284
  N      -2.463918     -2.838981      4.864868
  N      -1.652406     -1.929453      4.886584
  H      -1.915814     -0.938680      4.658439
  H      -0.688807     -2.045476      5.299147
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668040-ShZD/orca E -7535.403371900372
  N      -3.145786     -3.934259      2.618832
  C      -2.796287     -4.885337      1.571984
  C      -2.202471     -6.115763      2.196799
  N      -3.125217     -6.555336      3.271120
  C      -4.286256     -7.261926      2.654566
  C      -5.511129     -7.005649      3.485355
  N      -5.526478     -5.593663      3.832096
  Mo     -3.821786     -4.694615      4.423894
  N      -2.055171     -5.400756      5.319906
  C      -1.553228     -6.759756      5.143341
  C      -2.448395     -7.511178      4.189533
  H      -1.555088     -7.295315      6.109788
  H      -0.504016     -6.728222      4.801772
  H      -3.233756     -8.029055      4.753862
  H      -1.900681     -8.255073      3.589344
  H      -6.401446     -7.270289      2.899528
  H      -5.539642     -7.643913      4.391016
  H      -4.443174     -6.866011      1.644306
  H      -4.055016     -8.334336      2.574857
  H      -2.053500     -4.461902      0.884060
  H      -3.687850     -5.142828      0.965530
  H      -1.219590     -5.896799      2.633614
  H      -2.093044     -6.934146      1.465932
  C      -2.958088     -2.527840      2.193272
  C      -4.121353     -2.112810      1.230961
  C      -4.055230     -0.680681      0.801640
  S      -3.964391     -0.167841     -0.748044
  C      -4.068199      0.384422      1.866816
  O      -4.037841      0.151011      3.064266
  C      -1.568994     -2.264340      1.606182
  C      -1.304739     -2.433106      0.234997
  C      -0.026795     -2.235450     -0.290768
  C       1.038065     -1.866595      0.533183
  C       0.761974     -1.678538      1.880222
  F       1.766876     -1.314869      2.723034
  C      -0.504575     -1.853457      2.422785
  C      -6.879388     -5.023650      4.168530
  C      -7.216619     -3.784364      3.305526
  C      -7.059367     -2.475030      4.029327
  S      -8.151737     -1.229804      3.912551
  C      -5.883204     -2.292097      4.808202
  O      -4.939760     -3.152173      4.841533
  C      -7.991701     -6.055300      4.110045
  C      -8.387702     -6.691259      5.292801
  C      -9.413072     -7.639992      5.281323
  C     -10.058018     -7.973248      4.090222
  C      -9.651161     -7.330740      2.924598
  F     -10.266900     -7.640173      1.756269
  C      -8.638108     -6.381519      2.907989
  C      -1.541620     -4.795152      6.519864
  C      -2.288580     -5.326574      7.833917
  C      -3.724165     -5.186484      7.557539
  S      -4.436149     -6.298892      6.532359
  C      -4.463745     -4.016885      8.086716
  O      -5.597714     -3.686370      7.770393
  C      -0.022568     -4.819208      6.588903
  C       0.673052     -4.383241      5.446138
  C       2.061208     -4.268410      5.456240
  C       2.789743     -4.605956      6.600600
  C       2.084898     -5.048174      7.713284
  F       2.770965     -5.381285      8.832790
  C       0.695350     -5.159641      7.736205
  H      -3.116923     -1.907923      3.073227
  H      -5.047473     -2.241357      1.815274
  H      -4.177612     -2.758705      0.346496
  H      -4.094584      1.421156      1.461431
  H      -2.111405     -2.698787     -0.448599
  H       0.143456     -2.373079     -1.359236
  H       2.045379     -1.712074      0.146983
  H      -0.635671     -1.647877      3.477133
  H      -6.828184     -4.715425      5.226923
  H      -6.576325     -3.788181      2.405145
  H      -8.252435     -3.835699      2.951793
  H      -5.724066     -1.355648      5.357163
  H      -7.890067     -6.432618      6.229265
  H      -9.718804     -8.121971      6.210773
  H     -10.864391     -8.705773      4.054990
  H      -8.370106     -5.909994      1.961116
  H      -1.823030     -3.737977      6.502862
  H      -2.000817     -6.373040      8.013030
  H      -1.963043     -4.697347      8.675847
  H      -3.892273     -3.443280      8.858115
  H       0.107163     -4.128094      4.547482
  H       2.579314     -3.902872      4.566878
  H       3.876134     -4.528732      6.639350
  H       0.207771     -5.500943      8.649197
  N      -2.461303     -2.818753      4.887122
  N      -1.640134     -1.918418      4.925553
  H      -1.888724     -0.921638      4.710462
  H      -0.676277     -2.040459      5.335473
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668040-ShZD/orca E -7535.409661367810
  N      -3.123183     -3.932742      2.608928
  C      -2.778202     -4.884544      1.562320
  C      -2.186981     -6.114619      2.190962
  N      -3.116753     -6.553935      3.260376
  C      -4.279251     -7.253263      2.640192
  C      -5.501217     -6.992437      3.472752
  N      -5.513864     -5.578448      3.811472
  Mo     -3.804984     -4.681407      4.404449
  N      -2.055544     -5.402730      5.319669
  C      -1.552672     -6.760941      5.136316
  C      -2.447916     -7.511052      4.181855
  H      -1.551076     -7.298796      6.101392
  H      -0.503531     -6.727861      4.794458
  H      -3.236295     -8.027516      4.743000
  H      -1.899454     -8.256859      3.584500
  H      -6.393392     -7.259653      2.890689
  H      -5.530002     -7.627777      4.380398
  H      -4.433247     -6.855324      1.630401
  H      -4.052245     -8.326519      2.557888
  H      -2.036951     -4.463850      0.870486
  H      -3.670513     -5.140594      0.956413
  H      -1.208462     -5.892332      2.635658
  H      -2.069607     -6.934063      1.462540
  C      -2.946823     -2.523524      2.188221
  C      -4.130214     -2.109484      1.249128
  C      -4.084547     -0.674860      0.827970
  S      -4.020492     -0.151727     -0.719935
  C      -4.096260      0.382277      1.900027
  O      -4.050641      0.140063      3.095231
  C      -1.571663     -2.256971      1.575945
  C      -1.332125     -2.418107      0.199744
  C      -0.059039     -2.234530     -0.342954
  C       1.023235     -1.890807      0.469015
  C       0.770387     -1.707411      1.821503
  F       1.793674     -1.365875      2.650999
  C      -0.491788     -1.863007      2.380004
  C      -6.867281     -5.009421      4.146073
  C      -7.208354     -3.778270      3.274468
  C      -7.054652     -2.468263      3.997919
  S      -8.141686     -1.219121      3.872892
  C      -5.881949     -2.291843      4.783229
  O      -4.938587     -3.153281      4.810629
  C      -7.977958     -6.043874      4.107072
  C      -8.358325     -6.672023      5.299181
  C      -9.379697     -7.624988      5.306726
  C     -10.036295     -7.970531      4.125490
  C      -9.645595     -7.335163      2.950513
  F     -10.273368     -7.656083      1.791699
  C      -8.637188     -6.381411      2.915175
  C      -1.552995     -4.808449      6.527796
  C      -2.306049     -5.350923      7.838760
  C      -3.738712     -5.205316      7.560613
  S      -4.449632     -6.292156      6.508355
  C      -4.472286     -4.030396      8.087743
  O      -5.602947     -3.693829      7.766869
  C      -0.033964     -4.830131      6.611590
  C       0.672023     -4.373409      5.483471
  C       2.059228     -4.249409      5.511851
  C       2.776720     -4.598573      6.659542
  C       2.062233     -5.063246      7.756743
  F       2.737553     -5.409940      8.878513
  C       0.673333     -5.183762      7.761624
  H      -3.090134     -1.909731      3.075751
  H      -5.044513     -2.248571      1.849096
  H      -4.198475     -2.752190      0.363254
  H      -4.138467      1.421455      1.502243
  H      -2.152342     -2.670457     -0.472633
  H       0.094230     -2.366113     -1.414742
  H       2.027513     -1.750819      0.069619
  H      -0.607524     -1.657446      3.437325
  H      -6.810893     -4.691652      5.201233
  H      -6.566365     -3.782208      2.375433
  H      -8.242395     -3.835172      2.916315
  H      -5.723801     -1.358692      5.337882
  H      -7.850842     -6.404232      6.227776
  H      -9.673266     -8.100543      6.243363
  H     -10.839824     -8.706719      4.104972
  H      -8.382688     -5.915754      1.961689
  H      -1.836958     -3.751935      6.517098
  H      -2.017447     -6.398905      8.006407
  H      -1.976897     -4.727484      8.683333
  H      -3.900162     -3.458711      8.860112
  H       0.115518     -4.113619      4.580434
  H       2.585842     -3.867689      4.634505
  H       3.862029     -4.514689      6.711838
  H       0.178282     -5.542840      8.663622
  N      -2.463358     -2.801239      4.903904
  N      -1.631088     -1.912060      4.964477
  H      -1.863558     -0.909143      4.762871
  H      -0.667128     -2.045151      5.370967
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668040-ShZD/orca E -7535.415037880519
  N      -3.101402     -3.931464      2.598867
  C      -2.759048     -4.883525      1.552062
  C      -2.170552     -6.113173      2.184856
  N      -3.107653     -6.552274      3.249021
  C      -4.270366     -7.245950      2.624711
  C      -5.490484     -6.981663      3.458399
  N      -5.501118     -5.565776      3.789628
  Mo     -3.788111     -4.668000      4.382208
  N      -2.058472     -5.402097      5.318513
  C      -1.552337     -6.758888      5.129931
  C      -2.446469     -7.509175      4.174930
  H      -1.545769     -7.298298      6.093968
  H      -0.503697     -6.722766      4.786637
  H      -3.237852     -8.023721      4.733388
  H      -1.896163     -8.256977      3.581593
  H      -6.384514     -7.252230      2.880542
  H      -5.517939     -7.613582      4.368437
  H      -4.421756     -6.845792      1.615512
  H      -4.046953     -8.319884      2.539998
  H      -2.019374     -4.464051      0.857532
  H      -3.652031     -5.138515      0.946799
  H      -1.197018     -5.886177      2.638055
  H      -2.043612     -6.933341      1.458943
  C      -2.938345     -2.519160      2.181836
  C      -4.139329     -2.105122      1.265103
  C      -4.110352     -0.667660      0.854077
  S      -4.068024     -0.132909     -0.690857
  C      -4.121006      0.379923      1.934393
  O      -4.062782      0.126788      3.126875
  C      -1.575963     -2.249397      1.547047
  C      -1.358081     -2.401615      0.166816
  C      -0.088938     -2.231649     -0.389745
  C       1.008232     -1.914097      0.412724
  C       0.775675     -1.737800      1.770049
  F       1.815233     -1.420082      2.588356
  C      -0.482842     -1.874680      2.341840
  C      -6.854564     -4.997918      4.123700
  C      -7.199449     -3.774201      3.243941
  C      -7.046976     -2.463024      3.966259
  S      -8.128122     -1.209362      3.832424
  C      -5.877318     -2.293294      4.756748
  O      -4.934626     -3.157602      4.775961
  C      -7.963784     -6.034386      4.105187
  C      -8.327537     -6.654571      5.306775
  C      -9.345212     -7.611005      5.334298
  C     -10.014905     -7.968136      4.163826
  C      -9.641302     -7.340094      2.979454
  F     -10.282470     -7.671870      1.831013
  C      -8.637093     -6.382703      2.924384
  C      -1.566045     -4.817028      6.534580
  C      -2.324699     -5.370739      7.841404
  C      -3.755462     -5.219659      7.563537
  S      -4.465680     -6.281732      6.487075
  C      -4.481859     -4.039035      8.089178
  O      -5.609282     -3.696174      7.764481
  C      -0.047280     -4.838185      6.631682
  C       0.668712     -4.364040      5.517146
  C       2.055117     -4.234723      5.561818
  C       2.762168     -4.595684      6.712213
  C       2.038480     -5.079297      7.794971
  F       2.703510     -5.439645      8.918407
  C       0.650126     -5.205352      7.783582
  H      -3.065363     -1.911569      3.076668
  H      -5.042969     -2.253878      1.878217
  H      -4.217854     -2.743680      0.377144
  H      -4.175577      1.422326      1.546770
  H      -2.190216     -2.640020     -0.495857
  H       0.050015     -2.355748     -1.464377
  H       2.010066     -1.788197      0.002619
  H      -0.585116     -1.671578      3.401695
  H      -6.792479     -4.669620      5.175143
  H      -6.556050     -3.779042      2.346061
  H      -8.232195     -3.835674      2.882788
  H      -5.717966     -1.364703      5.318150
  H      -7.809211     -6.378064      6.226786
  H      -9.625791     -8.080013      6.278190
  H     -10.815911     -8.707330      4.158817
  H      -8.396901     -5.923119      1.964251
  H      -1.852739     -3.761508      6.530219
  H      -2.035613     -6.420209      7.997367
  H      -1.991884     -4.753628      8.689057
  H      -3.908131     -3.468023      8.860851
  H       0.121642     -4.099280      4.609900
  H       2.589630     -3.839781      4.695350
  H       3.846497     -4.507856      6.776685
  H       0.148362     -5.579935      8.675451
  N      -2.471453     -2.784768      4.915726
  N      -1.626349     -1.909175      5.003162
  H      -1.841661     -0.900469      4.815482
  H      -0.662804     -2.058568      5.405289
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668040-ShZD/orca E -7535.419688945084
  N      -3.081523     -3.928427      2.588618
  C      -2.740003     -4.881005      1.541567
  C      -2.154528     -6.110237      2.178821
  N      -3.098808     -6.549158      3.237645
  C      -4.260730     -7.238836      2.609088
  C      -5.479741     -6.972969      3.443707
  N      -5.489670     -5.555557      3.768760
  Mo     -3.772323     -4.653481      4.358706
  N      -2.064070     -5.398108      5.317716
  C      -1.552913     -6.752925      5.124547
  C      -2.444918     -7.504615      4.169059
  H      -1.540004     -7.293681      6.087574
  H      -0.505233     -6.712200      4.778643
  H      -3.239424     -8.016655      4.725243
  H      -1.892065     -8.254586      3.580713
  H      -6.375605     -7.247589      2.870464
  H      -5.503908     -7.601555      4.356159
  H      -4.410173     -6.835946      1.600758
  H      -4.039806     -8.313168      2.521747
  H      -2.001414     -4.461962      0.845598
  H      -3.633590     -5.135020      0.936969
  H      -1.186304     -5.877799      2.640727
  H      -2.017119     -6.930827      1.455411
  C      -2.932480     -2.513197      2.173082
  C      -4.147928     -2.098085      1.277187
  C      -4.130511     -0.657846      0.875925
  S      -4.105436     -0.112259     -0.665676
  C      -4.137869      0.380835      1.964117
  O      -4.068242      0.117300      3.153808
  C      -1.581063     -2.241184      1.519241
  C      -1.381364     -2.383495      0.135832
  C      -0.115090     -2.227148     -0.431486
  C       0.994556     -1.936678      0.363981
  C       0.778954     -1.769523      1.725495
  F       1.832352     -1.476698      2.535031
  C      -0.476699     -1.888242      2.307849
  C      -6.843152     -4.990147      4.103929
  C      -7.193042     -3.773193      3.217116
  C      -7.040183     -2.460084      3.936955
  S      -8.115789     -1.202191      3.794334
  C      -5.872371     -2.295832      4.730221
  O      -4.930303     -3.163457      4.739482
  C      -7.950270     -6.028851      4.105231
  C      -8.297209     -6.642468      5.315351
  C      -9.310813     -7.602392      5.361684
  C      -9.993569     -7.969673      4.201831
  C      -9.637240     -7.347617      3.009102
  F     -10.291692     -7.688824      1.870864
  C      -8.637436     -6.386700      2.935411
  C      -1.580254     -4.820599      6.541008
  C      -2.343076     -5.385693      7.843142
  C      -3.773055     -5.228991      7.568283
  S      -4.484452     -6.267060      6.471311
  C      -4.490179     -4.042140      8.094289
  O      -5.614417     -3.691694      7.767757
  C      -0.061823     -4.843384      6.649246
  C       0.663999     -4.355991      5.546776
  C       2.049995     -4.226284      5.605452
  C       2.747162     -4.599470      6.757878
  C       2.014423     -5.097580      7.827712
  F       2.669505     -5.471894      8.952248
  C       0.626342     -5.224563      7.802204
  H      -3.042968     -1.911164      3.074447
  H      -5.042353     -2.253927      1.901379
  H      -4.235928     -2.732251      0.387013
  H      -4.200868      1.426426      1.586660
  H      -2.223843     -2.606904     -0.518894
  H       0.012210     -2.342539     -1.508538
  H       1.994629     -1.824454     -0.054360
  H      -0.567564     -1.689844      3.369866
  H      -6.775338     -4.651301      5.151464
  H      -6.549066     -3.779216      2.319783
  H      -8.225151     -3.838968      2.854929
  H      -5.709965     -1.372492      5.298642
  H      -7.768334     -6.358180      6.226908
  H      -9.578231     -8.065948      6.312082
  H     -10.791822     -8.711799      4.211490
  H      -8.411579     -5.932180      1.969397
  H      -1.869583     -3.766235      6.543112
  H      -2.054148     -6.436699      7.987290
  H      -2.006170     -4.775830      8.694381
  H      -3.912599     -3.471969      8.863699
  H       0.126376     -4.085797      4.635431
  H       2.592141     -3.821794      4.748422
  H       3.830787     -4.511286      6.832816
  H       0.118221     -5.611718      8.685012
  N      -2.486164     -2.767664      4.923381
  N      -1.625807     -1.909043      5.041241
  H      -1.822522     -0.894886      4.868552
  H      -0.663553     -2.080383      5.437650
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668040-ShZD/orca E -7535.423765722726
  N      -3.063310     -3.922746      2.578201
  C      -2.721237     -4.876698      1.531312
  C      -2.139327     -6.105640      2.173411
  N      -3.090395     -6.544244      3.227042
  C      -4.250881     -7.231206      2.594385
  C      -5.469203     -6.966064      3.430234
  N      -5.479999     -5.547626      3.751073
  Mo     -3.757779     -4.637878      4.335672
  N      -2.071569     -5.391290      5.318552
  C      -1.554361     -6.743674      5.120656
  C      -2.443668     -7.497459      4.164775
  H      -1.534019     -7.286031      6.082444
  H      -0.508097     -6.697067      4.771064
  H      -3.241593     -8.006200      4.719041
  H      -1.888102     -8.250011      3.582224
  H      -6.366736     -7.245175      2.861723
  H      -5.488331     -7.591990      4.344703
  H      -4.399240     -6.824733      1.587361
  H      -4.031171     -8.305599      2.503704
  H      -1.982741     -4.458180      0.835035
  H      -3.615338     -5.129555      0.927275
  H      -1.176348     -5.867858      2.643735
  H      -1.991465     -6.926454      1.452433
  C      -2.928378     -2.505136      2.161856
  C      -4.156032     -2.089723      1.285274
  C      -4.147493     -0.647171      0.891224
  S      -4.137897     -0.093667     -0.647624
  C      -4.149739      0.385371      1.985078
  O      -4.068370      0.114659      3.172397
  C      -1.586137     -2.231625      1.492498
  C      -1.401364     -2.362674      0.106487
  C      -0.137048     -2.219626     -0.468910
  C       0.982963     -1.957002      0.321720
  C       0.781228     -1.801297      1.686922
  F       1.846170     -1.534320      2.490057
  C      -0.472191     -1.903003      2.277480
  C      -6.833837     -4.985939      4.088221
  C      -7.189624     -3.775153      3.195155
  C      -7.035457     -2.459170      3.910701
  S      -8.106247     -1.197798      3.759138
  C      -5.868491     -2.298619      4.704720
  O      -4.926734     -3.169262      4.703316
  C      -7.938312     -6.027200      4.107025
  C      -8.270003     -6.636098      5.323992
  C      -9.279442     -7.599436      5.386130
  C      -9.973696     -7.974906      4.235624
  C      -9.633051     -7.357046      3.036265
  F     -10.299120     -7.705692      1.906937
  C      -8.637595     -6.392796      2.946909
  C      -1.594458     -4.820005      6.547982
  C      -2.359589     -5.396408      7.845301
  C      -3.789825     -5.233662      7.576499
  S      -4.505733     -6.248366      6.463251
  C      -4.495054     -4.040200      8.105821
  O      -5.616178     -3.680194      7.780466
  C      -0.076248     -4.846325      6.664986
  C       0.659048     -4.350262      5.572611
  C       2.045080     -4.224878      5.642646
  C       2.733136     -4.610210      6.796451
  C       1.991588     -5.117998      7.855439
  F       2.637243     -5.506047      8.980598
  C       0.603459     -5.241419      7.818345
  H      -3.022896     -1.907711      3.068825
  H      -5.042247     -2.250703      1.919447
  H      -4.252771     -2.720200      0.393385
  H      -4.219833      1.433174      1.615236
  H      -2.252754     -2.569932     -0.541999
  H      -0.019125     -2.324935     -1.548074
  H       1.981832     -1.857699     -0.102777
  H      -0.553497     -1.711992      3.341653
  H      -6.761112     -4.637073      5.131915
  H      -6.545792     -3.782732      2.297758
  H      -8.221647     -3.845119      2.833587
  H      -5.701901     -1.380582      5.279733
  H      -7.732157     -6.345332      6.228160
  H      -9.534946     -8.059008      6.341751
  H     -10.769120     -8.719814      4.257694
  H      -8.424592     -5.941923      1.976278
  H      -1.886058     -3.766787      6.556615
  H      -2.071696     -6.449057      7.977610
  H      -2.017984     -4.794923      8.700642
  H      -3.910617     -3.472393      8.871820
  H       0.130642     -4.074662      4.657341
  H       2.594587     -3.814759      4.793241
  H       3.816400     -4.525148      6.879825
  H       0.089254     -5.637792      8.693445
  N      -2.506495     -2.749607      4.928183
  N      -1.627861     -1.912416      5.078404
  H      -1.804081     -0.893093      4.922972
  H      -0.667982     -2.111444      5.466985
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668040-ShZD/orca E -7535.427437833225
  N      -3.046151     -3.913755      2.567316
  C      -2.702486     -4.870042      1.521339
  C      -2.125075     -6.098981      2.168683
  N      -3.082641     -6.537018      3.217272
  C      -4.241468     -7.221932      2.580760
  C      -5.459168     -6.959986      3.418663
  N      -5.472287     -5.541078      3.737599
  Mo     -3.744569     -4.621173      4.314055
  N      -2.080436     -5.382436      5.321339
  C      -1.556851     -6.732011      5.117982
  C      -2.443369     -7.487808      4.161760
  H      -1.528410     -7.276648      6.078083
  H      -0.512356     -6.678746      4.763935
  H      -3.245189     -7.992308      4.714308
  H      -1.885443     -8.243539      3.585562
  H      -6.358162     -7.243663      2.854718
  H      -5.471951     -7.584350      4.334397
  H      -4.389787     -6.810722      1.575648
  H      -4.021772     -8.296028      2.485529
  H      -1.962690     -4.452627      0.825849
  H      -3.596804     -5.121309      0.917348
  H      -1.166989     -5.856717      2.646922
  H      -1.967499     -6.919871      1.449928
  C      -2.924822     -2.494616      2.148324
  C      -4.162874     -2.081187      1.288693
  C      -4.163314     -0.637020      0.898720
  S      -4.168186     -0.078977     -0.638288
  C      -4.161837      0.392423      1.995743
  O      -4.069211      0.118243      3.181314
  C      -1.590030     -2.220411      1.466829
  C      -1.417209     -2.338943      0.078658
  C      -0.154052     -2.208689     -0.502526
  C       0.974459     -1.974358      0.285036
  C       0.783834     -1.832320      1.653504
  F       1.858259     -1.592184      2.452389
  C      -0.467892     -1.918497      2.250184
  C      -6.826821     -4.984143      4.076981
  C      -7.189331     -3.779139      3.178112
  C      -7.033580     -2.459365      3.887505
  S      -8.100684     -1.195688      3.726907
  C      -5.866627     -2.300305      4.680595
  O      -4.924818     -3.173170      4.668846
  C      -7.927936     -6.028582      4.110516
  C      -8.246293     -6.634450      5.332678
  C      -9.251389     -7.601390      5.407391
  C      -9.954999     -7.983554      4.264666
  C      -9.628001     -7.368316      3.060278
  F     -10.303415     -7.722909      1.938263
  C      -8.636980     -6.400627      2.958452
  C      -1.608083     -4.816617      6.555846
  C      -2.373836     -5.404181      7.848251
  C      -3.805152     -5.234465      7.588451
  S      -4.529969     -6.225973      6.463062
  C      -4.495714     -4.034469      8.125066
  O      -5.613736     -3.662435      7.804501
  C      -0.089864     -4.847993      6.679562
  C       0.654569     -4.347664      5.595238
  C       2.041033     -4.230570      5.674141
  C       2.720674     -4.627450      6.828888
  C       1.970527     -5.140262      7.879241
  F       2.607254     -5.541289      9.004760
  C       0.582077     -5.256343      7.832954
  H      -3.004782     -1.900623      3.059890
  H      -5.041868     -2.246673      1.931489
  H      -4.266542     -2.709192      0.395771
  H      -4.239761      1.441169      1.630208
  H      -2.276129     -2.529196     -0.565162
  H      -0.043518     -2.302757     -1.583524
  H       1.972569     -1.887113     -0.143922
  H      -0.541493     -1.737829      3.316792
  H      -6.750344     -4.626069      5.117052
  H      -6.546489     -3.788695      2.279962
  H      -8.221756     -3.853361      2.818665
  H      -5.695629     -1.387048      5.261256
  H      -7.701357     -6.338213      6.230764
  H      -9.496539     -8.058339      6.366998
  H     -10.747396     -8.731332      4.296713
  H      -8.434946     -5.952152      1.984385
  H      -1.901289     -3.764413      6.571236
  H      -2.088100     -6.458660      7.968558
  H      -2.026900     -4.812446      8.708280
  H      -3.901189     -3.471705      8.887091
  H       0.135106     -4.067193      4.676153
  H       2.597715     -3.818614      4.830517
  H       3.803881     -4.548482      6.918778
  H       0.061949     -5.658583      8.701768
  N      -2.531609     -2.730528      4.931195
  N      -1.631202     -1.920225      5.113977
  H      -1.784495     -0.896038      4.978744
  H      -0.675150     -2.152402      5.492332
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668040-ShZD/orca E -7535.430898818622
  N      -3.029685     -3.901233      2.556292
  C      -2.683853     -4.860777      1.512123
  C      -2.111740     -6.089938      2.165001
  N      -3.075385     -6.527105      3.208826
  C      -4.232636     -7.210297      2.568925
  C      -5.449407     -6.954046      3.410110
  N      -5.466170     -5.535192      3.729412
  Mo     -3.732428     -4.603456      4.294982
  N      -2.089808     -5.371989      5.326249
  C      -1.559875     -6.718412      5.116486
  C      -2.443870     -7.475698      4.160058
  H      -1.522910     -7.266159      6.074370
  H      -0.517408     -6.658147      4.757491
  H      -3.249965     -7.975120      4.711076
  H      -1.884261     -8.235186      3.590432
  H      -6.349621     -7.242198      2.850403
  H      -5.454936     -7.578083      4.326194
  H      -4.382237     -6.793136      1.566421
  H      -4.011812     -8.283721      2.467675
  H      -1.941500     -4.445216      0.818209
  H      -3.577995     -5.110172      0.907521
  H      -1.157972     -5.844333      2.650373
  H      -1.945673     -6.910841      1.448209
  C      -2.921312     -2.481513      2.133254
  C      -4.168330     -2.072862      1.287660
  C      -4.179467     -0.627911      0.898690
  S      -4.197389     -0.068546     -0.637476
  C      -4.178279      0.400983      1.996734
  O      -4.076684      0.126424      3.181248
  C      -1.592488     -2.207690      1.442111
  C      -1.429528     -2.312407      0.052057
  C      -0.167013     -2.194701     -0.533423
  C       0.968731     -1.989555      0.252078
  C       0.787387     -1.863412      1.623528
  F       1.869872     -1.651688      2.419581
  C      -0.462925     -1.935198      2.224951
  C      -6.821963     -4.983761      4.070234
  C      -7.191461     -3.784537      3.165438
  C      -7.034895     -2.460245      3.867169
  S      -8.099761     -1.195818      3.697188
  C      -5.867565     -2.300172      4.658487
  O      -4.925233     -3.173953      4.637558
  C      -7.919205     -6.031993      4.115081
  C      -8.227458     -6.635941      5.340842
  C      -9.228146     -7.606727      5.424343
  C      -9.937770     -7.994720      4.287216
  C      -9.621178     -7.381043      3.079351
  F     -10.302548     -7.740722      1.962472
  C      -8.634595     -6.409717      2.968796
  C      -1.620406     -4.811441      6.565075
  C      -2.385306     -5.409955      7.852413
  C      -3.818312     -5.232143      7.604367
  S      -4.556691     -6.200384      6.470728
  C      -4.491756     -4.026324      8.152806
  O      -5.606801     -3.640033      7.841101
  C      -0.101916     -4.848968      6.693663
  C       0.651067     -4.348196      5.615338
  C       2.038259     -4.242297      5.700674
  C       2.710316     -4.649640      6.856034
  C       1.952031     -5.163407      7.900010
  F       2.580536     -5.576183      9.025704
  C       0.563084     -5.269433      7.846843
  H      -2.988531     -1.889568      3.048302
  H      -5.041170     -2.243028      1.937441
  H      -4.276422     -2.699871      0.394447
  H      -4.265558      1.449464      1.632447
  H      -2.294923     -2.484594     -0.588247
  H      -0.062572     -2.276401     -1.616045
  H       1.966293     -1.913784     -0.180358
  H      -0.530267     -1.768155      3.294390
  H      -6.743591     -4.617171      5.106932
  H      -6.549977     -3.796442      2.266240
  H      -8.224491     -3.863328      2.808825
  H      -5.693047     -1.390710      5.243586
  H      -7.678233     -6.334823      6.234644
  H      -9.465493     -8.061986      6.386737
  H     -10.726976     -8.745542      4.326353
  H      -8.440714     -5.962816      1.992366
  H      -1.914408     -3.760040      6.587833
  H      -2.102862     -6.466467      7.960473
  H      -2.032487     -4.829324      8.717663
  H      -3.884222     -3.471886      8.910804
  H       0.140032     -4.063790      4.692549
  H       2.601768     -3.831911      4.860992
  H       3.793703     -4.578980      6.950586
  H       0.037372     -5.674548      8.710837
  N      -2.560594     -2.710774      4.933324
  N      -1.634140     -1.934138      5.147100
  H      -1.761168     -0.905439      5.035453
  H      -0.683863     -2.205012      5.512254
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668040-ShZD/orca E -7535.434362201077
  N      -3.013821     -3.884424      2.545956
  C      -2.665725     -4.847952      1.504356
  C      -2.099226     -6.077492      2.162686
  N      -3.068230     -6.513724      3.202174
  C      -4.224105     -7.195534      2.559576
  C      -5.439375     -6.947510      3.405447
  N      -5.461076     -5.529149      3.727014
  Mo     -3.721052     -4.584510      4.279603
  N      -2.098871     -5.359856      5.333408
  C      -1.562775     -6.702798      5.116270
  C      -2.444498     -7.460712      4.159587
  H      -1.517252     -7.254556      6.071370
  H      -0.522436     -6.635512      4.752267
  H      -3.255044     -7.954647      4.709124
  H      -1.883908     -8.224200      3.596280
  H      -6.340511     -7.240144      2.849589
  H      -5.436923     -7.572332      4.321004
  H      -4.376583     -6.771400      1.560383
  H      -4.000930     -8.267874      2.450886
  H      -1.919995     -4.434940      0.812405
  H      -3.559319     -5.095477      0.898611
  H      -1.149055     -5.829688      2.654167
  H      -1.926119     -6.898312      1.447449
  C      -2.917879     -2.464997      2.117744
  C      -4.172736     -2.064046      1.282965
  C      -4.197148     -0.619527      0.890887
  S      -4.226047     -0.063292     -0.645995
  C      -4.202680      0.411971      1.987068
  O      -4.096516      0.140722      3.171597
  C      -1.593759     -2.193085      1.418480
  C      -1.439548     -2.282303      0.026687
  C      -0.177413     -2.177835     -0.562401
  C       0.964965     -2.004358      0.221290
  C       0.792081     -1.896776      1.595566
  F       1.881943     -1.716818      2.389468
  C      -0.456822     -1.954057      2.201102
  C      -6.819010     -4.984081      4.067590
  C      -7.195386     -3.790940      3.156311
  C      -7.039987     -2.461718      3.849493
  S      -8.104332     -1.198444      3.669600
  C      -5.872487     -2.297976      4.639383
  O      -4.928873     -3.170705      4.611063
  C      -7.911895     -6.036855      4.120032
  C      -8.214143     -6.639422      5.347965
  C      -9.210315     -7.614459      5.436288
  C      -9.921694     -8.008187      4.302191
  C      -9.611472     -7.395555      3.092222
  F     -10.294583     -7.760205      1.977947
  C      -8.629406     -6.420199      2.976866
  C      -1.630874     -4.805150      6.576375
  C      -2.393796     -5.414136      7.858308
  C      -3.828938     -5.227189      7.624301
  S      -4.584952     -6.172318      6.486085
  C      -4.483281     -4.016532      8.188525
  O      -5.595307     -3.614073      7.889222
  C      -0.111871     -4.849969      6.708143
  C       0.648982     -4.352442      5.633700
  C       2.037128     -4.260125      5.723015
  C       2.702476     -4.676409      6.878828
  C       1.936641     -5.187204      7.918787
  F       2.557757     -5.610065      9.044616
  C       0.547081     -5.281049      7.861006
  H      -2.974251     -1.873453      3.034979
  H      -5.040473     -2.239034      1.938204
  H      -4.282474     -2.692239      0.390644
  H      -4.300717      1.458691      1.620224
  H      -2.310806     -2.434262     -0.610843
  H      -0.078526     -2.245722     -1.646512
  H       1.961986     -1.940393     -0.214320
  H      -0.518740     -1.804837      3.273830
  H      -6.741206     -4.609451      5.101129
  H      -6.554869     -3.805207      2.256346
  H      -8.228855     -3.874978      2.802284
  H      -5.696631     -1.391056      5.227809
  H      -7.664151     -6.333504      6.239611
  H      -9.443054     -8.068490      6.400412
  H     -10.707470     -8.762390      4.345358
  H      -8.440303     -5.974506      1.998962
  H      -1.924623     -3.754278      6.607553
  H      -2.115798     -6.472845      7.954146
  H      -2.034804     -4.845679      8.729153
  H      -3.860294     -3.473381      8.942334
  H       0.145722     -4.065439      4.707239
  H       2.607018     -3.854743      4.885335
  H       3.786225     -4.615900      6.976240
  H       0.016252     -5.686125      8.721754
  N      -2.592879     -2.690885      4.935481
  N      -1.634692     -1.957039      5.177131
  H      -1.730400     -0.924411      5.093323
  H      -0.693048     -2.273245      5.524959
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668040-ShZD/orca E -7535.437996870260
  N      -2.998839     -3.861997      2.535407
  C      -2.648709     -4.830184      1.497153
  C      -2.087394     -6.059887      2.160863
  N      -3.060653     -6.495489      3.196625
  C      -4.215048     -7.176956      2.552148
  C      -5.428235     -6.939955      3.403959
  N      -5.456836     -5.522331      3.728909
  Mo     -3.710892     -4.563492      4.267347
  N      -2.107594     -5.344636      5.341885
  C      -1.565269     -6.683718      5.116850
  C      -2.444296     -7.441453      4.159438
  H      -1.511817     -7.240247      6.068705
  H      -0.526887     -6.609473      4.748549
  H      -3.259302     -7.930109      4.707227
  H      -1.883011     -8.208707      3.601960
  H      -6.329745     -7.237788      2.851537
  H      -5.416870     -7.566337      4.318296
  H      -4.372207     -6.745438      1.556786
  H      -3.987768     -8.247707      2.435132
  H      -1.899196     -4.420421      0.807124
  H      -3.541413     -5.076392      0.889963
  H      -1.140088     -5.810588      2.657254
  H      -1.908551     -6.880571      1.446813
  C      -2.914411     -2.443805      2.101437
  C      -4.176536     -2.051153      1.276095
  C      -4.215591     -0.607780      0.879474
  S      -4.255504     -0.055789     -0.658496
  C      -4.229448      0.426487      1.973505
  O      -4.119846      0.158502      3.158041
  C      -1.593840     -2.176417      1.394762
  C      -1.447489     -2.248157      0.001405
  C      -0.185337     -2.159552     -0.590657
  C       0.963289     -2.022725      0.191325
  C       0.798210     -1.936623      1.568249
  F       1.894918     -1.794279      2.360548
  C      -0.449345     -1.976963      2.177215
  C      -6.818169     -4.985445      4.067612
  C      -7.202622     -3.799467      3.148890
  C      -7.051880     -2.464812      3.832536
  S      -8.118254     -1.205497      3.642033
  C      -5.884617     -2.293540      4.621831
  O      -4.938315     -3.162072      4.588837
  C      -7.905402     -6.044263      4.125395
  C      -8.203981     -6.645495      5.354790
  C      -9.194782     -7.625837      5.445700
  C      -9.904639     -8.026354      4.313049
  C      -9.598462     -7.414760      3.101568
  F     -10.280127     -7.785392      1.988332
  C      -8.621762     -6.434362      2.983633
  C      -1.640001     -4.796686      6.589368
  C      -2.400593     -5.414797      7.865320
  C      -3.838259     -5.218224      7.646754
  S      -4.614683     -6.141650      6.507793
  C      -4.472335     -4.003605      8.229038
  O      -5.581449     -3.584244      7.945110
  C      -0.120296     -4.850387      6.723495
  C       0.648847     -4.361308      5.650867
  C       2.038150     -4.285889      5.742454
  C       2.696596     -4.708889      6.899444
  C       1.922800     -5.211243      7.937755
  F       2.536381     -5.641909      9.064494
  C       0.532534     -5.289986      7.876777
  H      -2.960835     -1.851397      3.019850
  H      -5.039350     -2.230846      1.936514
  H      -4.287136     -2.681480      0.385229
  H      -4.338071      1.471160      1.603447
  H      -2.324057     -2.376052     -0.634141
  H      -0.091566     -2.211962     -1.676100
  H       1.959807     -1.972632     -0.247271
  H      -0.507082     -1.850580      3.253626
  H      -6.743227     -4.602759      5.097972
  H      -6.562595     -3.815625      2.248505
  H      -8.236233     -3.890610      2.797140
  H      -5.711227     -1.387248      5.212093
  H      -7.655918     -6.334037      6.245670
  H      -9.424733     -8.078677      6.411077
  H     -10.686221     -8.784779      4.358532
  H      -8.435510     -5.989923      2.004617
  H      -1.932171     -3.746027      6.629782
  H      -2.128266     -6.475810      7.949948
  H      -2.035745     -4.858876      8.741887
  H      -3.832393     -3.473965      8.978489
  H       0.153599     -4.073870      4.720034
  H       2.614774     -3.890461      4.904675
  H       3.780828     -4.661146      6.998565
  H      -0.003694     -5.691110      8.735887
  N      -2.630610     -2.670276      4.936374
  N      -1.633257     -1.991866      5.200800
  H      -1.690110     -0.956489      5.149377
  H      -0.704916     -2.361756      5.526406
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668040-ShZD/orca E -7535.441827257531
  N      -2.985210     -3.832242      2.523747
  C      -2.633516     -4.805678      1.489825
  C      -2.076240     -6.034892      2.158826
  N      -3.052193     -6.470523      3.191732
  C      -4.204847     -7.153315      2.546305
  C      -5.415346     -6.930560      3.405338
  N      -5.453676     -5.513851      3.734556
  Mo     -3.702772     -4.539462      4.258165
  N      -2.115675     -5.324808      5.350806
  C      -1.566781     -6.659558      5.117511
  C      -2.442268     -7.416223      4.158652
  H      -1.506573     -7.221558      6.065728
  H      -0.529974     -6.578423      4.746227
  H      -3.261545     -7.900386      4.704216
  H      -1.880436     -8.186566      3.606036
  H      -6.316431     -7.234798      2.855775
  H      -5.393925     -7.559336      4.317643
  H      -4.368715     -6.714569      1.555140
  H      -3.971152     -8.221854      2.420466
  H      -1.880114     -4.399978      0.801320
  H      -3.524884     -5.051755      0.880923
  H      -1.130924     -5.784559      2.658612
  H      -1.893122     -6.855494      1.445632
  C      -2.910605     -2.416418      2.084338
  C      -4.179447     -2.030013      1.268079
  C      -4.232007     -0.588147      0.866933
  S      -4.283660     -0.039833     -0.671894
  C      -4.251918      0.447703      1.959815
  O      -4.138983      0.181027      3.143904
  C      -1.592331     -2.157182      1.370813
  C      -1.452566     -2.208660     -0.023800
  C      -0.189770     -2.140249     -0.617790
  C       0.964349     -2.047724      0.162740
  C       0.805999     -1.986650      1.542049
  F       1.908598     -1.890373      2.333333
  C      -0.440380     -2.005560      2.153306
  C      -6.820191     -4.988357      4.070080
  C      -7.215905     -3.811760      3.142407
  C      -7.075636     -2.470936      3.814907
  S      -8.147836     -1.219798      3.612871
  C      -5.909047     -2.286133      4.604621
  O      -4.957867     -3.145394      4.571257
  C      -7.899252     -6.055858      4.132013
  C      -8.194898     -6.655387      5.362753
  C      -9.178475     -7.642932      5.455485
  C      -9.884109     -8.052535      4.323551
  C      -9.581193     -7.442421      3.110494
  F     -10.258855     -7.821290      1.997570
  C      -8.611699     -6.455191      2.990749
  C      -1.647561     -4.784870      6.603479
  C      -2.406177     -5.409464      7.872849
  C      -3.846692     -5.203351      7.669968
  S      -4.644846     -6.108652      6.534677
  C      -4.461032     -3.985671      8.270428
  O      -5.567368     -3.550102      8.002966
  C      -0.127037     -4.850015      6.739552
  C       0.652125     -4.377829      5.666303
  C       2.042747     -4.324296      5.759262
  C       2.692795     -4.750469      6.919336
  C       1.909456     -5.235932      7.958704
  F       2.514156     -5.670956      9.088255
  C       0.518491     -5.294917      7.895144
  H      -2.947558     -1.822314      3.003011
  H      -5.037184     -2.213234      1.934187
  H      -4.291931     -2.662756      0.378996
  H      -4.370136      1.490719      1.587531
  H      -2.333513     -2.306765     -0.658556
  H      -0.100300     -2.174939     -1.704334
  H       1.960431     -2.015090     -0.278515
  H      -0.496698     -1.908054      3.233721
  H      -6.750436     -4.597444      5.097273
  H      -6.575984     -3.828774      2.241867
  H      -8.249198     -3.913634      2.792747
  H      -5.744419     -1.377281      5.194177
  H      -7.651035     -6.336677      6.253628
  H      -9.406234     -8.094235      6.422126
  H     -10.660040     -8.816646      4.370768
  H      -8.427671     -6.012443      2.010542
  H      -1.936386     -3.734102      6.653335
  H      -2.141130     -6.472933      7.948495
  H      -2.036257     -4.865593      8.754917
  H      -3.803739     -3.469893      9.014807
  H       0.166205     -4.093813      4.729336
  H       2.627420     -3.946421      4.918976
  H       3.777527     -4.719527      7.019661
  H      -0.024322     -5.686028      8.754579
  N      -2.678019     -2.648088      4.934738
  N      -1.632402     -2.042333      5.212911
  H      -1.640003     -1.006577      5.197859
  H      -0.724827     -2.475487      5.511224
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668040-ShZD/orca E -7535.445495526149
  N      -2.971327     -3.799558      2.513132
  C      -2.618885     -4.777896      1.484120
  C      -2.065053     -6.006053      2.157939
  N      -3.043256     -6.440678      3.188511
  C      -4.194917     -7.124133      2.542116
  C      -5.402068     -6.916370      3.409206
  N      -5.450857     -5.500774      3.744231
  Mo     -3.695228     -4.513484      4.252836
  N      -2.122300     -5.302667      5.360208
  C      -1.567446     -6.633411      5.118251
  C      -2.440109     -7.387800      4.157715
  H      -1.502320     -7.201003      6.062781
  H      -0.531705     -6.546561      4.745526
  H      -3.263791     -7.867470      4.700770
  H      -1.879143     -8.161203      3.608600
  H      -6.302396     -7.226194      2.861521
  H      -5.371132     -7.549152      4.318144
  H      -4.366044     -6.678010      1.555495
  H      -3.954609     -8.190184      2.406692
  H      -1.861721     -4.376972      0.796661
  H      -3.508183     -5.024887      0.872678
  H      -1.120633     -5.756105      2.659741
  H      -1.880205     -6.827148      1.445618
  C      -2.904662     -2.386861      2.069500
  C      -4.179432     -2.007151      1.259690
  C      -4.246099     -0.567140      0.854550
  S      -4.306653     -0.021984     -0.685099
  C      -4.277751      0.468857      1.947131
  O      -4.167404      0.201683      3.131054
  C      -1.588519     -2.135814      1.349184
  C      -1.455053     -2.162665     -0.046230
  C      -0.191813     -2.115551     -0.642211
  C       0.966782     -2.072805      0.135948
  C       0.814768     -2.040994      1.517343
  F       1.922099     -1.997267      2.306836
  C      -0.429892     -2.037279      2.130744
  C      -6.824089     -4.988547      4.073814
  C      -7.232836     -3.824448      3.134602
  C      -7.108705     -2.477122      3.794357
  S      -8.188730     -1.237063      3.579564
  C      -5.943243     -2.274002      4.586155
  O      -4.985967     -3.119308      4.558280
  C      -7.892647     -6.066992      4.138954
  C      -8.186673     -6.662515      5.371776
  C      -9.161044     -7.659022      5.466870
  C      -9.859093     -8.081811      4.335266
  C      -9.558104     -7.475556      3.119760
  F     -10.228574     -7.866864      2.006802
  C      -8.597749     -6.479829      2.997693
  C      -1.653111     -4.773353      6.619208
  C      -2.410760     -5.403205      7.881063
  C      -3.853287     -5.186118      7.691898
  S      -4.672622     -6.075763      6.561958
  C      -4.451022     -3.968248      8.311152
  O      -5.555223     -3.519267      8.059338
  C      -0.131634     -4.851544      6.755859
  C       0.657480     -4.404691      5.678751
  C       2.049100     -4.373094      5.772053
  C       2.690911     -4.795508      6.937446
  C       1.898456     -5.256834      7.981075
  F       2.494718     -5.689364      9.115752
  C       0.507089     -5.295302      7.916020
  H      -2.935128     -1.790029      2.987065
  H      -5.032766     -2.194847      1.930306
  H      -4.291533     -2.643063      0.372696
  H      -4.404982      1.510533      1.573677
  H      -2.339424     -2.226634     -0.680529
  H      -0.106308     -2.129405     -1.729551
  H       1.961861     -2.058691     -0.308508
  H      -0.487958     -1.974412      3.214822
  H      -6.762461     -4.589405      5.098102
  H      -6.592062     -3.842089      2.234611
  H      -8.264912     -3.940448      2.785801
  H      -5.794544     -1.358822      5.171640
  H      -7.649630     -6.333481      6.263008
  H      -9.387556     -8.106906      6.435391
  H     -10.627815     -8.853030      4.384488
  H      -8.414931     -6.040957      2.015536
  H      -1.937329     -3.722141      6.679399
  H      -2.155244     -6.469544      7.948449
  H      -2.035944     -4.871670      8.768597
  H      -3.779765     -3.467042      9.053262
  H       0.180974     -4.131438      4.733618
  H       2.641190     -4.018874      4.926642
  H       3.775918     -4.781767      7.038424
  H      -0.041813     -5.670064      8.778671
  N      -2.730742     -2.627944      4.932032
  N      -1.631812     -2.109520      5.210474
  H      -1.580928     -1.077449      5.233351
  H      -0.752828     -2.610155      5.476817
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668040-ShZD/orca E -7535.448597354053
  N      -2.954213     -3.774486      2.505132
  C      -2.601716     -4.755477      1.479583
  C      -2.052270     -5.983035      2.157250
  N      -3.034579     -6.413131      3.185126
  C      -4.187366     -7.092805      2.536355
  C      -5.390586     -6.896887      3.411454
  N      -5.446922     -5.482434      3.754135
  Mo     -3.684689     -4.489445      4.247676
  N      -2.128311     -5.283780      5.369080
  C      -1.568687     -6.611810      5.117951
  C      -2.440847     -7.363350      4.155991
  H      -1.500181     -7.184350      6.059106
  H      -0.533736     -6.521018      4.744674
  H      -3.269511     -7.837023      4.696777
  H      -1.882867     -8.141026      3.610003
  H      -6.290872     -7.209057      2.865162
  H      -5.352311     -7.535469      4.315753
  H      -4.364116     -6.637900      1.554855
  H      -3.943795     -8.156760      2.389867
  H      -1.841059     -4.358685      0.793262
  H      -3.488277     -5.002749      0.864346
  H      -1.108132     -5.735709      2.660977
  H      -1.868128     -6.805527      1.446299
  C      -2.893882     -2.364447      2.057825
  C      -4.174232     -1.995765      1.250835
  C      -4.259329     -0.557242      0.845090
  S      -4.325052     -0.011845     -0.694388
  C      -4.313395      0.475229      1.939686
  O      -4.214023      0.203961      3.123566
  C      -1.581053     -2.115554      1.330218
  C      -1.454399     -2.113521     -0.065364
  C      -0.191610     -2.080806     -0.664398
  C       0.970393     -2.083861      0.109639
  C       0.824669     -2.084414      1.492518
  F       1.935335     -2.089308      2.278801
  C      -0.417531     -2.065908      2.108720
  C      -6.826669     -4.981640      4.075374
  C      -7.247044     -3.832871      3.122059
  C      -7.138659     -2.479193      3.767938
  S      -8.223685     -1.248418      3.539811
  C      -5.973924     -2.259140      4.562875
  O      -5.011815     -3.090713      4.543598
  C      -7.885317     -6.070145      4.146255
  C      -8.177735     -6.657163      5.383413
  C      -9.143105     -7.661779      5.485009
  C      -9.833949     -8.101333      4.355534
  C      -9.535076     -7.503296      3.135453
  F     -10.198826     -7.910712      2.024261
  C      -8.583619     -6.499933      3.006977
  C      -1.659749     -4.768243      6.636591
  C      -2.417864     -5.408309      7.888579
  C      -3.860511     -5.178005      7.709787
  S      -4.697965     -6.047760      6.579838
  C      -4.446126     -3.965517      8.351899
  O      -5.547972     -3.504829      8.112279
  C      -0.137168     -4.855698      6.773333
  C       0.658813     -4.433013      5.691152
  C       2.050657     -4.414146      5.783880
  C       2.687497     -4.826782      6.954963
  C       1.889457     -5.266268      8.004051
  F       2.480771     -5.690275      9.144316
  C       0.497963     -5.291898      7.938700
  H      -2.922197     -1.763747      2.973083
  H      -5.023781     -2.192562      1.923503
  H      -4.280586     -2.634690      0.365268
  H      -4.450638      1.516427      1.568428
  H      -2.341481     -2.145165     -0.698204
  H      -0.110001     -2.071016     -1.752070
  H       1.963689     -2.082337     -0.338939
  H      -0.478932     -2.039927      3.194733
  H      -6.773720     -4.573394      5.096337
  H      -6.605101     -3.853269      2.222932
  H      -8.277433     -3.963421      2.773355
  H      -5.843237     -1.336140      5.142278
  H      -7.646979     -6.315059      6.273422
  H      -9.368102     -8.102735      6.457021
  H     -10.595651     -8.879107      4.409715
  H      -8.402453     -6.068623      2.021206
  H      -1.940825     -3.716775      6.710264
  H      -2.172076     -6.477598      7.943883
  H      -2.038434     -4.891823      8.782954
  H      -3.766728     -3.480474      9.097395
  H       0.189967     -4.175458      4.737773
  H       2.646262     -4.080794      4.932200
  H       3.772526     -4.823592      7.056194
  H      -0.053858     -5.650494      8.806168
  N      -2.774943     -2.617583      4.929865
  N      -1.629040     -2.185904      5.198409
  H      -1.518741     -1.162022      5.257711
  H      -0.781391     -2.747593      5.428318
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668040-ShZD/orca E -7535.451319553560
  N      -2.934996     -3.759880      2.498955
  C      -2.581597     -4.739574      1.473933
  C      -2.038157     -5.967739      2.153755
  N      -3.026585     -6.389866      3.178658
  C      -4.183282     -7.060932      2.527100
  C      -5.381522     -6.873299      3.411282
  N      -5.442286     -5.460110      3.763322
  Mo     -3.671064     -4.468549      4.239932
  N      -2.133446     -5.270683      5.374534
  C      -1.569898     -6.596972      5.112615
  C      -2.444316     -7.344778      4.150467
  H      -1.497994     -7.174350      6.050262
  H      -0.536112     -6.503163      4.738087
  H      -3.277846     -7.810831      4.690201
  H      -1.891540     -8.127886      3.607060
  H      -6.283119     -7.184677      2.867004
  H      -5.337256     -7.519132      4.309936
  H      -4.364650     -6.595655      1.551511
  H      -3.940412     -8.123311      2.367868
  H      -1.817494     -4.344547      0.789943
  H      -3.464389     -4.985602      0.852952
  H      -1.094083     -5.725400      2.660019
  H      -1.856557     -6.792219      1.444482
  C      -2.878858     -2.352116      2.047351
  C      -4.163403     -2.000752      1.236934
  C      -4.273043     -0.563604      0.833690
  S      -4.338693     -0.013989     -0.704512
  C      -4.364045      0.460885      1.932387
  O      -4.285774      0.181537      3.116114
  C      -1.568208     -2.098641      1.315735
  C      -1.445511     -2.068478     -0.079127
  C      -0.182631     -2.038379     -0.679297
  C       0.980770     -2.072771      0.091519
  C       0.838810     -2.103400      1.474848
  F       1.950614     -2.143612      2.258558
  C      -0.402086     -2.083320      2.092001
  C      -6.827823     -4.968057      4.075609
  C      -7.258084     -3.837258      3.105432
  C      -7.162711     -2.476409      3.734708
  S      -8.248725     -1.252149      3.492342
  C      -5.997807     -2.241800      4.533218
  O      -5.032894     -3.061447      4.524355
  C      -7.879009     -6.063955      4.157062
  C      -8.169532     -6.636795      5.401384
  C      -9.128616     -7.646064      5.515337
  C      -9.815533     -8.104518      4.391055
  C      -9.519241     -7.520233      3.163778
  F     -10.179551     -7.945852      2.057350
  C      -8.573976     -6.512661      3.023093
  C      -1.666537     -4.773443      6.652708
  C      -2.425825     -5.432125      7.891519
  C      -3.867323     -5.186853      7.721217
  S      -4.720365     -6.028516      6.583179
  C      -4.444643     -3.986363      8.392595
  O      -5.544784     -3.515615      8.164773
  C      -0.142978     -4.864129      6.789349
  C       0.657683     -4.465102      5.701379
  C       2.049279     -4.447099      5.794922
  C       2.683329     -4.841386      6.973449
  C       1.882175     -5.261852      8.028070
  F       2.470872     -5.669341      9.175594
  C       0.490797     -5.284506      7.961587
  H      -2.911163     -1.745242      2.958358
  H      -5.010454     -2.212278      1.907861
  H      -4.256278     -2.642498      0.351968
  H      -4.512211      1.502429      1.566684
  H      -2.333324     -2.076903     -0.711487
  H      -0.102683     -2.006285     -1.766646
  H       1.972804     -2.074094     -0.359817
  H      -0.469011     -2.090759      3.177928
  H      -6.782275     -4.549006      5.092283
  H      -6.615467     -3.864077      2.206939
  H      -8.286800     -3.981979      2.757191
  H      -5.885272     -1.310155      5.104705
  H      -7.642562     -6.279654      6.287622
  H      -9.351715     -8.075526      6.492873
  H     -10.572472     -8.886182      4.454535
  H      -8.395531     -6.093172      2.031761
  H      -1.946686     -3.722306      6.743695
  H      -2.188331     -6.504053      7.928227
  H      -2.042045     -4.935026      8.794868
  H      -3.763304     -3.522055      9.149318
  H       0.195761     -4.231092      4.738616
  H       2.645361     -4.131376      4.936694
  H       3.768181     -4.839951      7.076242
  H      -0.061766     -5.626979      8.835000
  N      -2.808898     -2.618305      4.929258
  N      -1.628562     -2.255771      5.180358
  H      -1.466743     -1.242373      5.270225
  H      -0.808859     -2.863355      5.374290
