96
Coordinates from ORCA-job /scratch/magstr/orcajob__5677968-bBf4/orca E -7150.674122356321
  N      -3.568427     -3.581151      2.137002
  C      -3.061758     -4.492883      1.104224
  C      -2.569621     -5.766970      1.770220
  N      -3.525534     -6.187505      2.834219
  C      -4.748589     -6.828631      2.271123
  C      -5.896185     -6.691180      3.261305
  N      -5.876062     -5.335375      3.816587
  Mo     -4.158569     -4.365989      3.843473
  N      -2.761594     -4.948816      5.112187
  C      -2.029143     -6.181135      4.792161
  C      -2.874672     -7.040919      3.869138
  H      -1.816254     -6.771353      5.696439
  H      -1.052028     -5.947341      4.328925
  H      -3.676106     -7.510746      4.453233
  H      -2.281243     -7.837070      3.389813
  H      -6.839824     -6.892148      2.727543
  H      -5.821314     -7.452416      4.060406
  H      -4.998028     -6.286894      1.348879
  H      -4.540088     -7.880788      2.015341
  H      -2.215302     -4.051763      0.555348
  H      -3.844703     -4.714303      0.355026
  H      -1.609760     -5.562763      2.262471
  H      -2.423576     -6.584131      1.044175
  C      -3.947890     -1.862778      0.352873
  C      -3.584335     -2.145984      1.811822
  C      -2.269619     -1.439442      2.258301
  C      -1.006822     -2.045531      1.712784
  C      -0.340453     -3.053702      2.427383
  C       0.797738     -3.668109      1.910397
  C       1.309160     -3.285043      0.662868
  C       2.543447     -3.924674      0.116017
  Cl      4.044735     -3.073549      0.710503
  C       0.658890     -2.266021     -0.045971
  C      -0.481496     -1.654390      0.472520
  C      -7.912965     -5.650153      5.233392
  C      -7.171718     -4.778510      4.217310
  C      -8.057691     -4.439100      2.981804
  C      -9.036855     -3.339005      3.285735
  C     -10.341752     -3.604557      3.721406
  C     -11.204028     -2.566016      4.072923
  C     -10.787058     -1.231514      3.992368
  C     -11.701721     -0.120813      4.391715
  Cl    -11.436204      0.348118      6.138459
  C      -9.489329     -0.958391      3.537712
  C      -8.629931     -1.997799      3.191520
  C      -0.860260     -4.312335      6.618860
  C      -2.365887     -4.253564      6.348942
  C      -3.212287     -4.719567      7.576453
  C      -3.273824     -6.210850      7.744200
  C      -2.271617     -6.923241      8.419189
  C      -2.276512     -8.317754      8.436671
  C      -3.294095     -9.036437      7.795388
  C      -3.264813    -10.527886      7.751562
  Cl     -2.538414    -11.108706      6.173974
  C      -4.330089     -8.327369      7.172186
  C      -4.317235     -6.935781      7.147452
  H      -4.890286     -2.361513      0.086035
  H      -4.078983     -0.781690      0.206652
  H      -3.169228     -2.202076     -0.343142
  H      -4.382877     -1.692001      2.423705
  H      -2.340574     -0.378110      1.971837
  H      -2.229675     -1.479923      3.358994
  H      -0.732770     -3.362822      3.399137
  H       1.307805     -4.445703      2.484327
  H       2.587315     -3.870030     -0.977039
  H       2.650663     -4.965348      0.441364
  H       1.058399     -1.944540     -1.010340
  H      -0.968930     -0.856687     -0.092117
  H      -8.847613     -5.160886      5.540181
  H      -8.171059     -6.629638      4.805694
  H      -7.300664     -5.813482      6.131264
  H      -6.957058     -3.816616      4.709357
  H      -7.384391     -4.118807      2.171767
  H      -8.586312     -5.342483      2.640555
  H     -10.688643     -4.638531      3.781831
  H     -12.216816     -2.791903      4.413762
  H     -11.523678      0.793663      3.815522
  H     -12.756662     -0.406162      4.321491
  H      -9.157310      0.078917      3.452891
  H      -7.628015     -1.768776      2.815027
  H      -0.614172     -3.672269      7.477268
  H      -0.293750     -3.948438      5.750125
  H      -0.516920     -5.329461      6.849736
  H      -2.611808     -3.187252      6.209016
  H      -4.238176     -4.340683      7.441864
  H      -2.801082     -4.237311      8.477154
  H      -1.470890     -6.380066      8.925240
  H      -1.477502     -8.858980      8.947981
  H      -4.266115    -10.970673      7.786464
  H      -2.637410    -10.957671      8.539292
  H      -5.144188     -8.876845      6.693126
  H      -5.117876     -6.392674      6.641199
  N      -4.812693     -2.455769      4.931605
  H      -5.078966     -2.639709      5.905152
  H      -5.625127     -1.999590      4.501177
  H      -4.075614     -1.743534      4.970395
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5677968-bBf4/orca E -7150.676399542898
  N      -3.569234     -3.568386      2.154255
  C      -3.087379     -4.477542      1.102157
  C      -2.594358     -5.764479      1.747292
  N      -3.525093     -6.187174      2.832606
  C      -4.760535     -6.823269      2.296268
  C      -5.899308     -6.681193      3.300774
  N      -5.869848     -5.325705      3.856286
  Mo     -4.133634     -4.375453      3.867259
  N      -2.715258     -4.971342      5.119229
  C      -1.992717     -6.200819      4.771535
  C      -2.855413     -7.046471      3.846526
  H      -1.764852     -6.808822      5.662459
  H      -1.019820     -5.968159      4.292807
  H      -3.647823     -7.522290      4.437958
  H      -2.267255     -7.841106      3.351131
  H      -6.848572     -6.884703      2.771809
  H      -5.818416     -7.448745      4.096953
  H      -5.022783     -6.280226      1.377948
  H      -4.562713     -7.878924      2.034405
  H      -2.245620     -4.044166      0.535190
  H      -3.884820     -4.692599      0.361820
  H      -1.622598     -5.571423      2.220313
  H      -2.466967     -6.575682      1.005350
  C      -3.949155     -1.840617      0.360132
  C      -3.584553     -2.138346      1.819822
  C      -2.271485     -1.428037      2.267167
  C      -1.008451     -2.020627      1.712945
  C      -0.353494     -3.055456      2.400687
  C       0.782356     -3.663101      1.871253
  C       1.303529     -3.248411      0.637169
  C       2.529157     -3.887452      0.073920
  Cl      4.052659     -3.074302      0.684549
  C       0.664700     -2.203289     -0.045011
  C      -0.473451     -1.598635      0.485878
  C      -7.931248     -5.612570      5.252785
  C      -7.171358     -4.763325      4.228653
  C      -8.054837     -4.444165      2.979815
  C      -9.047423     -3.352708      3.258903
  C     -10.355956     -3.624151      3.687187
  C     -11.229066     -2.591163      4.025978
  C     -10.821442     -1.251357      3.942611
  C     -11.746948     -0.147204      4.325987
  Cl    -11.523758      0.338765      6.084889
  C      -9.517863     -0.972190      3.503758
  C      -8.648249     -2.006267      3.168711
  C      -0.785220     -4.375616      6.616672
  C      -2.292142     -4.290523      6.350569
  C      -3.138611     -4.728661      7.591292
  C      -3.238790     -6.214621      7.768845
  C      -2.268204     -6.948825      8.467309
  C      -2.310090     -8.342486      8.494686
  C      -3.332188     -9.038875      7.835042
  C      -3.341169    -10.530005      7.801420
  Cl     -2.588019    -11.150689      6.247853
  C      -4.334230     -8.307004      7.182795
  C      -4.286752     -6.916507      7.152328
  H      -4.892855     -2.337670      0.094083
  H      -4.079486     -0.757178      0.215163
  H      -3.173695     -2.179956     -0.340749
  H      -4.378642     -1.685373      2.437900
  H      -2.344567     -0.361048      1.996423
  H      -2.232199     -1.488986      3.366969
  H      -0.761769     -3.398306      3.353975
  H       1.278366     -4.466786      2.421395
  H       2.572440     -3.805496     -1.017609
  H       2.623022     -4.937660      0.371754
  H       1.068971     -1.860068     -1.000395
  H      -0.955617     -0.784822     -0.060207
  H      -8.869511     -5.117024      5.543701
  H      -8.186624     -6.600130      4.840441
  H      -7.326558     -5.761689      6.158659
  H      -6.959244     -3.793645      4.704856
  H      -7.373760     -4.127746      2.174756
  H      -8.572381     -5.356402      2.642979
  H     -10.695713     -4.660524      3.750114
  H     -12.244231     -2.823363      4.357071
  H     -11.565283      0.767231      3.750492
  H     -12.798899     -0.439419      4.237474
  H      -9.190335      0.067175      3.421408
  H      -7.642352     -1.771769      2.807425
  H      -0.519206     -3.740035      7.474578
  H      -0.218136     -4.023248      5.743471
  H      -0.458750     -5.399598      6.844287
  H      -2.519158     -3.219632      6.212601
  H      -4.154483     -4.326196      7.454466
  H      -2.714004     -4.251359      8.490373
  H      -1.462843     -6.422745      8.984229
  H      -1.535286     -8.901203      9.024977
  H      -4.354777    -10.945555      7.812726
  H      -2.747184    -10.969931      8.609560
  H      -5.147590     -8.837985      6.681893
  H      -5.055000     -6.356189      6.616043
  N      -4.764638     -2.459300      4.984815
  H      -5.014917     -2.640648      5.962990
  H      -5.584097     -2.002999      4.570813
  H      -4.031200     -1.744420      5.008679
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5677968-bBf4/orca E -7150.677435449720
  N      -3.577041     -3.546503      2.174399
  C      -3.109801     -4.462507      1.116699
  C      -2.619035     -5.756759      1.754312
  N      -3.530049     -6.173231      2.856668
  C      -4.774288     -6.806618      2.343613
  C      -5.906767     -6.655551      3.357772
  N      -5.876831     -5.297661      3.907084
  Mo     -4.119906     -4.366481      3.898498
  N      -2.677621     -4.956802      5.144579
  C      -1.972257     -6.191000      4.785604
  C      -2.849489     -7.028924      3.861876
  H      -1.739754     -6.810734      5.669381
  H      -0.999283     -5.973246      4.295794
  H      -3.637890     -7.503205      4.460468
  H      -2.264476     -7.827305      3.365017
  H      -6.856640     -6.872451      2.833209
  H      -5.817363     -7.423837      4.154207
  H      -5.046300     -6.267357      1.425338
  H      -4.586915     -7.865887      2.082995
  H      -2.268516     -4.042612      0.536704
  H      -3.911883     -4.678919      0.379110
  H      -1.638957     -5.571162      2.213816
  H      -2.505138     -6.564556      1.004415
  C      -3.927300     -1.824819      0.355507
  C      -3.574443     -2.125895      1.819048
  C      -2.254033     -1.422381      2.264358
  C      -0.996838     -2.024503      1.711671
  C      -0.352815     -3.069717      2.396599
  C       0.776652     -3.687005      1.865210
  C       1.304357     -3.273746      0.632965
  C       2.517558     -3.927718      0.065685
  Cl      4.065902     -3.137184      0.662352
  C       0.677534     -2.218348     -0.045762
  C      -0.454137     -1.603998      0.486823
  C      -7.951583     -5.568066      5.286885
  C      -7.182145     -4.736489      4.253036
  C      -8.065126     -4.440807      2.993598
  C      -9.072784     -3.362639      3.252791
  C     -10.387221     -3.644560      3.661301
  C     -11.276269     -2.621453      3.984027
  C     -10.882366     -1.275491      3.904727
  C     -11.824896     -0.183188      4.264934
  Cl    -11.663736      0.313716      6.038413
  C      -9.571996     -0.985525      3.489813
  C      -8.686676     -2.010061      3.170238
  C      -0.730449     -4.383425      6.632806
  C      -2.238241     -4.288415      6.368369
  C      -3.078343     -4.733018      7.612585
  C      -3.194068     -6.219551      7.759424
  C      -2.247663     -6.977459      8.465735
  C      -2.309295     -8.370616      8.474477
  C      -3.326272     -9.044175      7.783497
  C      -3.363813    -10.533893      7.745214
  Cl     -2.570768    -11.178326      6.218462
  C      -4.297297     -8.289608      7.110176
  C      -4.231577     -6.899498      7.100026
  H      -4.876676     -2.311663      0.088824
  H      -4.042894     -0.740943      0.202021
  H      -3.155172     -2.179529     -0.341971
  H      -4.361526     -1.655861      2.435090
  H      -2.315065     -0.354188      1.994650
  H      -2.220268     -1.490348      3.364066
  H      -0.765951     -3.410974      3.348440
  H       1.262119     -4.499269      2.412397
  H       2.558003     -3.847248     -1.026047
  H       2.601370     -4.978200      0.365142
  H       1.085284     -1.877299     -1.000593
  H      -0.929936     -0.785441     -0.058221
  H      -8.893391     -5.073156      5.567417
  H      -8.200337     -6.563991      4.889641
  H      -7.348031     -5.701827      6.196630
  H      -6.974573     -3.756668      4.711509
  H      -7.377582     -4.124583      2.193537
  H      -8.567556     -5.363411      2.661765
  H     -10.717061     -4.684504      3.720236
  H     -12.294473     -2.863959      4.298279
  H     -11.636179      0.735683      3.699121
  H     -12.871981     -0.483691      4.150617
  H      -9.252085      0.056859      3.414243
  H      -7.675371     -1.766428      2.831762
  H      -0.455173     -3.759284      7.496194
  H      -0.165562     -4.025830      5.759750
  H      -0.408305     -5.412341      6.846799
  H      -2.463152     -3.214446      6.243871
  H      -4.089848     -4.317959      7.481036
  H      -2.646071     -4.277192      8.519183
  H      -1.447152     -6.468860      9.007773
  H      -1.555925     -8.947180      9.016672
  H      -4.385312    -10.928928      7.720496
  H      -2.806826    -10.987161      8.572231
  H      -5.103329     -8.801706      6.578519
  H      -4.974740     -6.320963      6.547226
  N      -4.740450     -2.430045      5.023488
  H      -4.981484     -2.594058      6.006419
  H      -5.565994     -1.983163      4.611568
  H      -4.013961     -1.707875      5.027174
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5677968-bBf4/orca E -7150.677613184708
  N      -3.577963     -3.517807      2.178729
  C      -3.118589     -4.418360      1.103875
  C      -2.627348     -5.725847      1.714091
  N      -3.529414     -6.159655      2.815975
  C      -4.777999     -6.783461      2.302251
  C      -5.904870     -6.646540      3.325047
  N      -5.878887     -5.295818      3.892133
  Mo     -4.112411     -4.374271      3.891306
  N      -2.658335     -4.980371      5.124528
  C      -1.957375     -6.207118      4.734585
  C      -2.840765     -7.029887      3.802154
  H      -1.715176     -6.846087      5.601472
  H      -0.988876     -5.982307      4.239025
  H      -3.623924     -7.515824      4.397951
  H      -2.255756     -7.818598      3.290827
  H      -6.854632     -6.864920      2.801989
  H      -5.807504     -7.425205      4.110026
  H      -5.055707     -6.230369      1.393846
  H      -4.595287     -7.838753      2.024687
  H      -2.278167     -3.993708      0.527048
  H      -3.922622     -4.620709      0.364959
  H      -1.642967     -5.551957      2.169563
  H      -2.521207     -6.517854      0.947627
  C      -3.911187     -1.761444      0.390680
  C      -3.557868     -2.093299      1.846522
  C      -2.225328     -1.412502      2.298729
  C      -0.978072     -2.016003      1.725724
  C      -0.334663     -3.076530      2.388093
  C       0.784827     -3.693346      1.835729
  C       1.303968     -3.264910      0.605143
  C       2.504735     -3.919698      0.015172
  Cl      4.067718     -3.146328      0.600332
  C       0.678981     -2.193627     -0.050156
  C      -0.442697     -1.579780      0.503210
  C      -7.957643     -5.575852      5.261357
  C      -7.184062     -4.738232      4.235467
  C      -8.062187     -4.436164      2.973981
  C      -9.078845     -3.368983      3.238694
  C     -10.396716     -3.664478      3.625406
  C     -11.297628     -2.652291      3.947933
  C     -10.913593     -1.302542      3.889688
  C     -11.869566     -0.222533      4.245362
  Cl    -11.748300      0.251584      6.030643
  C      -9.599762     -0.998934      3.496213
  C      -8.702579     -2.012758      3.177155
  C      -0.686269     -4.440947      6.588767
  C      -2.195128     -4.321251      6.341925
  C      -3.026500     -4.740995      7.605225
  C      -3.164619     -6.223188      7.780239
  C      -2.223885     -6.981759      8.493108
  C      -2.316097     -8.372194      8.544978
  C      -3.362478     -9.042073      7.895952
  C      -3.439982    -10.530145      7.911402
  Cl     -2.689630    -11.251478      6.397174
  C      -4.329006     -8.285515      7.218939
  C      -4.231969     -6.898159      7.163372
  H      -4.867542     -2.231506      0.118052
  H      -4.013557     -0.674290      0.257917
  H      -3.146419     -2.112997     -0.316060
  H      -4.335169     -1.620918      2.474102
  H      -2.276055     -0.339014      2.051143
  H      -2.187578     -1.505292      3.396444
  H      -0.738793     -3.427130      3.340447
  H       1.269837     -4.517139      2.365812
  H       2.534369     -3.825854     -1.075728
  H       2.588015     -4.973560      0.302256
  H       1.080932     -1.839646     -1.002601
  H      -0.917380     -0.748628     -0.023482
  H      -8.901335     -5.085401      5.541208
  H      -8.201928     -6.570146      4.857451
  H      -7.356654     -5.713892      6.172007
  H      -6.978948     -3.759499      4.699022
  H      -7.370872     -4.107554      2.182023
  H      -8.554958     -5.359468      2.630725
  H     -10.719147     -4.707614      3.667340
  H     -12.317895     -2.905901      4.245870
  H     -11.675396      0.707542      3.700485
  H     -12.912924     -0.526513      4.109902
  H      -9.286645      0.046506      3.436907
  H      -7.688542     -1.758366      2.855339
  H      -0.389552     -3.820076      7.446638
  H      -0.126175     -4.095605      5.707404
  H      -0.379380     -5.474924      6.800807
  H      -2.402665     -3.243454      6.218392
  H      -4.032675     -4.309851      7.483059
  H      -2.573344     -4.281292      8.498766
  H      -1.402622     -6.475555      9.005757
  H      -1.565819     -8.949558      9.090407
  H      -4.471735    -10.898074      7.915416
  H      -2.881723    -10.969445      8.744956
  H      -5.157686     -8.794608      6.720225
  H      -4.974510     -6.319347      6.609805
  N      -4.730343     -2.447812      5.049695
  H      -4.966959     -2.617736      6.032478
  H      -5.559473     -2.002213      4.643127
  H      -4.007905     -1.721189      5.054137
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5677968-bBf4/orca E -7150.677741549767
  N      -3.583754     -3.515254      2.177780
  C      -3.128355     -4.420908      1.106131
  C      -2.640527     -5.728247      1.718414
  N      -3.543329     -6.155817      2.822293
  C      -4.795478     -6.776285      2.312071
  C      -5.917584     -6.633617      3.338248
  N      -5.890152     -5.280210      3.898633
  Mo     -4.118930     -4.366384      3.892556
  N      -2.662340     -4.971023      5.124609
  C      -1.967307     -6.201255      4.736204
  C      -2.856303     -7.025004      3.810965
  H      -1.725447     -6.838771      5.604182
  H      -0.999391     -5.982333      4.237534
  H      -3.640069     -7.505200      4.410872
  H      -2.274889     -7.817606      3.302392
  H      -6.869096     -6.855242      2.820240
  H      -5.817077     -7.407679      4.126939
  H      -5.073677     -6.224373      1.403178
  H      -4.617436     -7.832631      2.037071
  H      -2.286905     -4.000611      0.528270
  H      -3.933662     -4.621508      0.368803
  H      -1.654407     -5.557460      2.171272
  H      -2.539791     -6.522216      0.953990
  C      -3.904690     -1.761439      0.388758
  C      -3.554912     -2.090816      1.845148
  C      -2.219442     -1.415874      2.300058
  C      -0.973282     -2.026785      1.732084
  C      -0.333779     -3.085008      2.401311
  C       0.784695     -3.708137      1.854084
  C       1.306886     -3.288203      0.622046
  C       2.507026     -3.949452      0.038061
  Cl      4.069050     -3.171843      0.618766
  C       0.686181     -2.218623     -0.039932
  C      -0.434602     -1.598621      0.508230
  C      -7.964128     -5.547586      5.273807
  C      -7.192061     -4.716701      4.241908
  C      -8.070115     -4.420565      2.979758
  C      -9.090333     -3.355406      3.241559
  C     -10.407927     -3.654826      3.624337
  C     -11.313983     -2.644936      3.939880
  C     -10.935057     -1.294420      3.878315
  C     -11.896961     -0.216716      4.225682
  Cl    -11.786318      0.257755      6.010556
  C      -9.621469     -0.987037      3.488143
  C      -8.719192     -1.998581      3.176091
  C      -0.693365     -4.428589      6.591136
  C      -2.202570     -4.315147      6.344938
  C      -3.031946     -4.752702      7.603172
  C      -3.152883     -6.238033      7.767946
  C      -2.208928     -6.987150      8.486317
  C      -2.284003     -8.378751      8.533649
  C      -3.314098     -9.060309      7.871055
  C      -3.374725    -10.549408      7.886105
  Cl     -2.589168    -11.264287      6.386972
  C      -4.281474     -8.314067      7.183541
  C      -4.202910     -6.925136      7.134819
  H      -4.862545     -2.227528      0.114788
  H      -4.002002     -0.674026      0.255156
  H      -3.140252     -2.117109     -0.316017
  H      -4.330558     -1.612149      2.469831
  H      -2.265012     -0.343006      2.049628
  H      -2.185510     -1.506030      3.398017
  H      -0.739827     -3.428787      3.355280
  H       1.266709     -4.530177      2.389578
  H       2.538808     -3.864243     -1.053430
  H       2.590196     -5.000690      0.334462
  H       1.091434     -1.870182     -0.992972
  H      -0.905076     -0.767936     -0.022846
  H      -8.906701     -5.054480      5.552270
  H      -8.209969     -6.543714      4.875646
  H      -7.361568     -5.681395      6.183932
  H      -6.984712     -3.735319      4.699181
  H      -7.380108     -4.092897      2.186393
  H      -8.559949     -5.346607      2.640129
  H     -10.726134     -4.699155      3.668919
  H     -12.334214     -2.901310      4.235475
  H     -11.701858      0.714241      3.682824
  H     -12.938947     -0.523163      4.086083
  H      -9.312571      0.059444      3.425544
  H      -7.705390     -1.741673      2.855387
  H      -0.401308     -3.813069      7.454253
  H      -0.133992     -4.073129      5.713480
  H      -0.381368     -5.462506      6.795108
  H      -2.417464     -3.237770      6.229916
  H      -4.042515     -4.331798      7.482153
  H      -2.584546     -4.294562      8.500168
  H      -1.399985     -6.472092      9.009497
  H      -1.532635     -8.947865      9.086125
  H      -4.402135    -10.928964      7.871941
  H      -2.826326    -10.981780      8.729703
  H      -5.097859     -8.832231      6.673941
  H      -4.947988     -6.354268      6.576609
  N      -4.729583     -2.432600      5.043704
  H      -4.965183     -2.594029      6.028266
  H      -5.558262     -1.989784      4.633303
  H      -4.005667     -1.707427      5.041138
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5677968-bBf4/orca E -7150.677784699287
  N      -3.578213     -3.504939      2.180654
  C      -3.122881     -4.412822      1.111541
  C      -2.637493     -5.720179      1.724740
  N      -3.542173     -6.144738      2.828807
  C      -4.795944     -6.763564      2.319235
  C      -5.914512     -6.619222      3.347889
  N      -5.890896     -5.263064      3.901303
  Mo     -4.116234     -4.354001      3.895013
  N      -2.657534     -4.955245      5.127201
  C      -1.964768     -6.186707      4.739771
  C      -2.856473     -7.012688      3.820201
  H      -1.721871     -6.823050      5.608592
  H      -0.997537     -5.970279      4.238926
  H      -3.640741     -7.488566      4.423000
  H      -2.276300     -7.807860      3.314390
  H      -6.867057     -6.848249      2.834940
  H      -5.807963     -7.387856      4.140950
  H      -5.074405     -6.211631      1.410521
  H      -4.620028     -7.820435      2.045315
  H      -2.279348     -3.993867      0.535655
  H      -3.927713     -4.611413      0.373438
  H      -1.650625     -5.551761      2.176518
  H      -2.540200     -6.515086      0.961138
  C      -3.885321     -1.745070      0.398111
  C      -3.536542     -2.079674      1.852956
  C      -2.193652     -1.420480      2.308917
  C      -0.955779     -2.041483      1.733993
  C      -0.328760     -3.112756      2.393341
  C       0.781149     -3.745330      1.839500
  C       1.306313     -3.322420      0.609887
  C       2.498278     -3.993005      0.019554
  Cl      4.067677     -3.229032      0.597724
  C       0.696893     -2.240969     -0.043306
  C      -0.415223     -1.611518      0.511580
  C      -7.958111     -5.525415      5.283361
  C      -7.190976     -4.697507      4.245989
  C      -8.070525     -4.407051      2.984410
  C      -9.101164     -3.351219      3.246876
  C     -10.417241     -3.664721      3.622157
  C     -11.334796     -2.664210      3.934979
  C     -10.968406     -1.310474      3.878676
  C     -11.942710     -0.242547      4.223404
  Cl    -11.850201      0.217865      6.012075
  C      -9.656275     -0.989194      3.495955
  C      -8.742606     -1.991411      3.186315
  C      -0.696989     -4.420529      6.604965
  C      -2.204655     -4.304331      6.352292
  C      -3.040968     -4.752609      7.601238
  C      -3.156648     -6.239431      7.756670
  C      -2.217594     -6.985417      8.484535
  C      -2.286131     -8.377382      8.528491
  C      -3.303607     -9.063015      7.850887
  C      -3.358884    -10.552442      7.866359
  Cl     -2.535429    -11.267130      6.387929
  C      -4.264583     -8.320253      7.150562
  C      -4.193449     -6.930717      7.106576
  H      -4.847275     -2.201848      0.123382
  H      -3.973351     -0.656249      0.268618
  H      -3.124589     -2.104915     -0.308493
  H      -4.306281     -1.593801      2.479169
  H      -2.230179     -0.345909      2.064481
  H      -2.158359     -1.517480      3.406134
  H      -0.737996     -3.459615      3.344825
  H       1.253928     -4.577230      2.367994
  H       2.528214     -3.905006     -1.071723
  H       2.574484     -5.045375      0.313579
  H       1.104781     -1.890190     -0.994350
  H      -0.876274     -0.770895     -0.012017
  H      -8.900958     -5.032982      5.562182
  H      -8.202751     -6.523545      4.889522
  H      -7.352344     -5.654499      6.192017
  H      -6.983671     -3.713940      4.698653
  H      -7.383784     -4.072900      2.191063
  H      -8.551752     -5.337409      2.644420
  H     -10.725140     -4.712269      3.663006
  H     -12.354007     -2.930909      4.224923
  H     -11.749538      0.694454      3.690515
  H     -12.981310     -0.555359      4.073706
  H      -9.357438      0.060421      3.437391
  H      -7.729798     -1.724282      2.870888
  H      -0.409732     -3.811592      7.474387
  H      -0.131872     -4.059214      5.733436
  H      -0.387549     -5.456315      6.803056
  H      -2.420665     -3.226645      6.243597
  H      -4.052060     -4.334313      7.476211
  H      -2.599722     -4.298725      8.503493
  H      -1.418118     -6.467229      9.019008
  H      -1.539390     -8.943540      9.090196
  H      -4.384377    -10.935470      7.828541
  H      -2.828827    -10.981589      8.723189
  H      -5.071085     -8.841767      6.628795
  H      -4.935070     -6.362694      6.540773
  N      -4.726406     -2.414976      5.038401
  H      -4.965471     -2.567029      6.023521
  H      -5.553312     -1.977611      4.618969
  H      -4.002097     -1.690257      5.031351
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5677968-bBf4/orca E -7150.677797256008
  N      -3.572555     -3.516081      2.168321
  C      -3.125994     -4.429426      1.100285
  C      -2.644942     -5.737846      1.714310
  N      -3.547313     -6.154204      2.823980
  C      -4.806667     -6.768418      2.321838
  C      -5.917803     -6.616571      3.356700
  N      -5.890586     -5.256880      3.900520
  Mo     -4.109646     -4.358296      3.885863
  N      -2.646288     -4.959267      5.113249
  C      -1.960907     -6.195015      4.726342
  C      -2.861151     -7.021518      3.816100
  H      -1.715313     -6.829475      5.596052
  H      -0.995563     -5.984555      4.219265
  H      -3.644791     -7.489992      4.425327
  H      -2.286785     -7.821704      3.311360
  H      -6.874184     -6.850345      2.852787
  H      -5.805053     -7.378901      4.155018
  H      -5.087094     -6.217241      1.413332
  H      -4.637331     -7.827000      2.050154
  H      -2.282719     -4.015874      0.520026
  H      -3.935498     -4.625080      0.366520
  H      -1.654573     -5.575019      2.159864
  H      -2.557804     -6.535429      0.952275
  C      -3.874858     -1.764365      0.379147
  C      -3.531279     -2.091552      1.836693
  C      -2.193903     -1.423680      2.297387
  C      -0.948674     -2.037153      1.730461
  C      -0.309384     -3.092791      2.402584
  C       0.809592     -3.717223      1.857542
  C       1.331721     -3.300880      0.624524
  C       2.533889     -3.962170      0.044403
  Cl      4.090399     -3.163983      0.611370
  C       0.710178     -2.234065     -0.041254
  C      -0.410467     -1.612475      0.505069
  C      -7.947899     -5.505250      5.297454
  C      -7.186006     -4.684729      4.250645
  C      -8.071537     -4.397783      2.993138
  C      -9.107735     -3.347804      3.259780
  C     -10.422005     -3.670396      3.633234
  C     -11.345474     -2.675977      3.948550
  C     -10.986255     -1.320351      3.897305
  C     -11.966651     -0.258694      4.245592
  Cl    -11.883135      0.185361      6.038411
  C      -9.675939     -0.990092      3.516643
  C      -8.756458     -1.986276      3.204082
  C      -0.684550     -4.438075      6.593027
  C      -2.190685     -4.309830      6.338085
  C      -3.033018     -4.751202      7.584767
  C      -3.159905     -6.236789      7.742357
  C      -2.229274     -6.986437      8.477305
  C      -2.308556     -8.377538      8.527964
  C      -3.328614     -9.058736      7.849747
  C      -3.396761    -10.547534      7.874495
  Cl     -2.559076    -11.279809      6.412996
  C      -4.280462     -8.312044      7.141199
  C      -4.198771     -6.923284      7.090674
  H      -4.833406     -2.226092      0.101182
  H      -3.966940     -0.676161      0.246068
  H      -3.109110     -2.122991     -0.322681
  H      -4.305458     -1.605017      2.456634
  H      -2.237310     -0.350203      2.049050
  H      -2.163658     -1.516328      3.395099
  H      -0.715213     -3.433605      3.357738
  H       1.292131     -4.537073      2.395938
  H       2.563514     -3.890598     -1.048064
  H       2.626813     -5.008330      0.355171
  H       1.115778     -1.888050     -0.995024
  H      -0.880391     -0.782603     -0.027714
  H      -8.888141     -5.009598      5.579533
  H      -8.196642     -6.505037      4.910369
  H      -7.336098     -5.630557      6.202577
  H      -6.973111     -3.699423      4.696903
  H      -7.390034     -4.059772      2.196975
  H      -8.548812     -5.330849      2.654949
  H     -10.723768     -4.719832      3.670656
  H     -12.363405     -2.949180      4.236955
  H     -11.773946      0.683760      3.722348
  H     -13.003610     -0.573453      4.089033
  H      -9.383032      0.061403      3.462302
  H      -7.744894     -1.712608      2.890427
  H      -0.394134     -3.831306      7.463024
  H      -0.114536     -4.081713      5.722776
  H      -0.384507     -5.476422      6.791983
  H      -2.399248     -3.230836      6.228593
  H      -4.040526     -4.325203      7.457203
  H      -2.589327     -4.299932      8.487282
  H      -1.428068     -6.471611      9.012463
  H      -1.568589     -8.946446      9.095848
  H      -4.425048    -10.921589      7.825102
  H      -2.882313    -10.975174      8.741528
  H      -5.088504     -8.830212      6.618476
  H      -4.934159     -6.352538      6.519258
  N      -4.707977     -2.410375      5.020859
  H      -4.949557     -2.550854      6.006962
  H      -5.531739     -1.975029      4.593546
  H      -3.979876     -1.689615      5.007315
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5677968-bBf4/orca E -7150.677825410158
  N      -3.570087     -3.508847      2.168244
  C      -3.123198     -4.419155      1.097567
  C      -2.641571     -5.728683      1.708990
  N      -3.543280     -6.147950      2.818061
  C      -4.801735     -6.762488      2.314425
  C      -5.914193     -6.613545      3.348572
  N      -5.887861     -5.255024      3.895244
  Mo     -4.107813     -4.354567      3.883801
  N      -2.644388     -4.956807      5.110069
  C      -1.957544     -6.191432      4.721387
  C      -2.856245     -7.016694      3.808054
  H      -1.711755     -6.827208      5.590000
  H      -0.992055     -5.978875      4.215339
  H      -3.639541     -7.487526      4.415692
  H      -2.281004     -7.815052      3.301280
  H      -6.870124     -6.846881      2.843464
  H      -5.801495     -7.377605      4.145311
  H      -5.082053     -6.209586      1.406912
  H      -4.631236     -7.820391      2.040483
  H      -2.280102     -4.003765      0.518281
  H      -3.932499     -4.613746      0.363139
  H      -1.651284     -5.566075      2.154979
  H      -2.553830     -6.524757      0.945320
  C      -3.867780     -1.750024      0.383678
  C      -3.525387     -2.083668      1.840428
  C      -2.185377     -1.423025      2.302431
  C      -0.943625     -2.041478      1.733450
  C      -0.313564     -3.106498      2.399682
  C       0.801190     -3.736275      1.852061
  C       1.328115     -3.316188      0.622305
  C       2.525722     -3.983224      0.039333
  Cl      4.088335     -3.200210      0.611233
  C       0.715624     -2.240521     -0.037658
  C      -0.400927     -1.613696      0.511078
  C      -7.947365     -5.509275      5.289617
  C      -7.184573     -4.685486      4.245724
  C      -8.069703     -4.396171      2.988462
  C      -9.109366     -3.350579      3.257929
  C     -10.423523     -3.678629      3.627746
  C     -11.349982     -2.688426      3.947326
  C     -10.994113     -1.331452      3.904076
  C     -11.977509     -0.274286      4.257346
  Cl    -11.899359      0.159499      6.053247
  C      -9.684004     -0.995650      3.527225
  C      -8.761516     -1.987685      3.210315
  C      -0.682087     -4.434953      6.590623
  C      -2.188326     -4.307381      6.335267
  C      -3.030661     -4.745479      7.583305
  C      -3.159510     -6.230471      7.744464
  C      -2.228696     -6.980552      8.478944
  C      -2.310869     -8.371386      8.532757
  C      -3.334592     -9.051709      7.859074
  C      -3.405268    -10.540322      7.885512
  Cl     -2.571886    -11.275152      6.422758
  C      -4.287012     -8.304440      7.152064
  C      -4.201901     -6.915997      7.097604
  H      -4.828030     -2.207541      0.104514
  H      -3.956041     -0.661158      0.253631
  H      -3.103395     -2.109203     -0.319371
  H      -4.297884     -1.596831      2.462328
  H      -2.223440     -0.348492      2.057632
  H      -2.155233     -1.519571      3.399855
  H      -0.723778     -3.450581      3.351831
  H       1.276431     -4.563426      2.385750
  H       2.556127     -3.906076     -1.052754
  H       2.610103     -5.031843      0.344246
  H       1.124738     -1.892137     -0.989072
  H      -0.864149     -0.777404     -0.017515
  H      -8.888428     -5.015269      5.571789
  H      -8.194777     -6.508391      4.899901
  H      -7.336706     -5.636132      6.195250
  H      -6.972822     -3.701253      4.694911
  H      -7.388113     -4.052842      2.194554
  H      -8.543879     -5.329211      2.645721
  H     -10.722715     -4.729003      3.658912
  H     -12.367630     -2.965904      4.232607
  H     -11.785926      0.671396      3.739486
  H     -13.013257     -0.590692      4.095882
  H      -9.393699      0.056872      3.479299
  H      -7.750188     -1.709513      2.899956
  H      -0.391438     -3.826539      7.459395
  H      -0.112420     -4.080036      5.719509
  H      -0.381723     -5.472788      6.791577
  H      -2.396101     -3.228291      6.224139
  H      -4.037756     -4.318680      7.454996
  H      -2.586729     -4.292683      8.484960
  H      -1.425186     -6.466294      9.011230
  H      -1.570543     -8.940725      9.099751
  H      -4.434361    -10.912479      7.838607
  H      -2.889901    -10.968055      8.751980
  H      -5.097713     -8.821970      6.632791
  H      -4.936908     -6.344889      6.526085
  N      -4.708114     -2.409587      5.022217
  H      -4.953599     -2.552035      6.007109
  H      -5.529972     -1.972724      4.592845
  H      -3.979426     -1.689366      5.012954
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5677968-bBf4/orca E -7150.677840090186
  N      -3.562606     -3.505224      2.171331
  C      -3.117857     -4.414947      1.099037
  C      -2.639204     -5.726372      1.708989
  N      -3.540724     -6.144456      2.818774
  C      -4.800147     -6.757187      2.315446
  C      -5.912473     -6.606995      3.349657
  N      -5.885116     -5.248055      3.895020
  Mo     -4.103042     -4.350789      3.885780
  N      -2.639305     -4.955043      5.110087
  C      -1.953968     -6.190591      4.721299
  C      -2.853965     -7.014468      3.807664
  H      -1.708393     -6.826506      5.589804
  H      -0.988364     -5.978844      4.214945
  H      -3.637478     -7.484314      4.415683
  H      -2.280240     -7.813301      3.299844
  H      -6.868817     -6.840949      2.845517
  H      -5.799281     -7.370316      4.147154
  H      -5.079763     -6.203106      1.408409
  H      -4.631255     -7.815217      2.040707
  H      -2.273935     -4.000401      0.520337
  H      -3.927712     -4.606892      0.364436
  H      -1.648073     -5.566832      2.154187
  H      -2.554493     -6.522225      0.944681
  C      -3.856308     -1.741111      0.389556
  C      -3.513655     -2.079635      1.845491
  C      -2.170660     -1.425104      2.306363
  C      -0.932915     -2.045443      1.730839
  C      -0.306257     -3.117360      2.389225
  C       0.804561     -3.748764      1.835272
  C       1.330316     -3.323754      0.606697
  C       2.523562     -3.992653      0.016882
  Cl      4.091102     -3.215715      0.583904
  C       0.720915     -2.241641     -0.045608
  C      -0.391472     -1.613061      0.509484
  C      -7.947155     -5.500812      5.287232
  C      -7.181827     -4.677518      4.244516
  C      -8.065124     -4.386857      2.986540
  C      -9.111860     -3.348795      3.257489
  C     -10.426849     -3.686657      3.615999
  C     -11.360448     -2.703926      3.937684
  C     -11.011054     -1.344778      3.908119
  C     -12.001865     -0.295433      4.264231
  Cl    -11.943027      0.118464      6.065617
  C      -9.700207     -0.999089      3.542835
  C      -8.770640     -1.983781      3.223472
  C      -0.678820     -4.438546      6.595590
  C      -2.184258     -4.307697      6.337095
  C      -3.030401     -4.743307      7.583256
  C      -3.162215     -6.227865      7.746008
  C      -2.235258     -6.978773      8.484783
  C      -2.320701     -8.369295      8.540818
  C      -3.344286     -9.048454      7.865569
  C      -3.418099    -10.536885      7.893164
  Cl     -2.573218    -11.274735      6.438556
  C      -4.292928     -8.300295      7.154624
  C      -4.204150     -6.912126      7.097363
  H      -4.818406     -2.194773      0.110439
  H      -3.941053     -0.651709      0.261792
  H      -3.093841     -2.101146     -0.315131
  H      -4.283920     -1.591338      2.469072
  H      -2.205892     -0.349365      2.066332
  H      -2.137500     -1.526510      3.403306
  H      -0.716018     -3.465309      3.340156
  H       1.277328     -4.581182      2.362920
  H       2.549269     -3.912984     -1.075169
  H       2.605740     -5.042364      0.318658
  H       1.129018     -1.889823     -0.996193
  H      -0.852514     -0.771952     -0.013328
  H      -8.888242     -5.006221      5.568158
  H      -8.194847     -6.499705      4.897070
  H      -7.337953     -5.628261      6.193727
  H      -6.969254     -3.693741      4.694472
  H      -7.383028     -4.035853      2.196301
  H      -8.532967     -5.320851      2.637669
  H     -10.720950     -4.738729      3.636395
  H     -12.378559     -2.988960      4.213689
  H     -11.808843      0.656296      3.758078
  H     -13.034656     -0.614001      4.088427
  H      -9.415007      0.055255      3.505758
  H      -7.758823     -1.697704      2.922162
  H      -0.388257     -3.830248      7.464472
  H      -0.106876     -4.085417      5.725226
  H      -0.381164     -5.476906      6.797959
  H      -2.389065     -3.228058      6.225138
  H      -4.036465     -4.315157      7.451388
  H      -2.588730     -4.290223      8.485906
  H      -1.432418     -6.465321      9.018887
  H      -1.583237     -8.939257      9.110913
  H      -4.447622    -10.906630      7.837567
  H      -2.911451    -10.964755      8.764718
  H      -5.103360     -8.816959      6.634042
  H      -4.935316     -6.340532      6.521413
  N      -4.700994     -2.405118      5.023238
  H      -4.956235     -2.544604      6.006083
  H      -5.516760     -1.965671      4.585140
  H      -3.968683     -1.688576      5.019202
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5677968-bBf4/orca E -7150.674971816265
  N      -3.554745     -3.501697      2.167402
  C      -3.114841     -4.412201      1.093542
  C      -2.639657     -5.725540      1.702205
  N      -3.539591     -6.140205      2.814776
  C      -4.801443     -6.750441      2.314459
  C      -5.911441     -6.597050      3.350694
  N      -5.881723     -5.236798      3.892600
  Mo     -4.096462     -4.344645      3.882207
  N      -2.629927     -4.950282      5.101554
  C      -1.948275     -6.188181      4.713390
  C      -2.852211     -7.011032      3.802420
  H      -1.702020     -6.823085      5.582369
  H      -0.983292     -5.979077      4.204612
  H      -3.635284     -7.478136      4.413132
  H      -2.281899     -7.811619      3.293481
  H      -6.869241     -6.832578      2.850050
  H      -5.795977     -7.358320      4.149938
  H      -5.081595     -6.195689      1.407949
  H      -4.635631     -7.808974      2.039559
  H      -2.270677     -3.999717      0.513762
  H      -3.926741     -4.601154      0.360363
  H      -1.646531     -5.570179      2.144430
  H      -2.560815     -6.521998      0.937906
  C      -3.839641     -1.735580      0.385235
  C      -3.500664     -2.076157      1.841837
  C      -2.156179     -1.426788      2.304664
  C      -0.920250     -2.052087      1.730679
  C      -0.300545     -3.128109      2.388901
  C       0.808254     -3.764398      1.836297
  C       1.338681     -3.340232      0.609471
  C       2.529704     -4.014502      0.021188
  Cl      4.099900     -3.239671      0.583689
  C       0.736182     -2.254088     -0.042615
  C      -0.374132     -1.620651      0.511018
  C      -7.943633     -5.487679      5.286128
  C      -7.177291     -4.664406      4.243948
  C      -8.060314     -4.370291      2.987062
  C      -9.117713     -3.344601      3.263726
  C     -10.433352     -3.698331      3.604642
  C     -11.378067     -2.728093      3.931539
  C     -11.039334     -1.365872      3.925529
  C     -12.041823     -0.329633      4.287808
  Cl    -12.012415      0.049005      6.097384
  C      -9.727903     -1.004221      3.578291
  C      -8.787356     -1.976613      3.253099
  C      -0.669784     -4.441709      6.590190
  C      -2.174259     -4.304634      6.329495
  C      -3.024464     -4.735422      7.574084
  C      -3.162025     -6.219221      7.739252
  C      -2.240159     -6.972236      8.482521
  C      -2.331782     -8.362142      8.542123
  C      -3.356812     -9.038656      7.866196
  C      -3.437308    -10.526692      7.896815
  Cl     -2.576994    -11.271617      6.454966
  C      -4.300138     -8.288329      7.150684
  C      -4.205076     -6.900631      7.089672
  H      -4.802779     -2.185943      0.104329
  H      -3.920577     -0.645872      0.257619
  H      -3.077086     -2.097690     -0.318297
  H      -4.270489     -1.585292      2.463893
  H      -2.186890     -0.350735      2.065285
  H      -2.124776     -1.528875      3.401631
  H      -0.714348     -3.475315      3.338377
  H       1.275531     -4.600123      2.363595
  H       2.554520     -3.939329     -1.071225
  H       2.608773     -5.063320      0.326895
  H       1.147986     -1.903112     -0.991921
  H      -0.829838     -0.776535     -0.011612
  H      -8.883802     -4.992099      5.568280
  H      -8.193156     -6.485739      4.894965
  H      -7.334057     -5.617218      6.192080
  H      -6.962242     -3.681655      4.695238
  H      -7.379305     -4.006293      2.201624
  H      -8.518661     -5.305339      2.628560
  H     -10.719066     -4.752915      3.606829
  H     -12.396460     -3.025449      4.193142
  H     -11.846963      0.632492      3.802394
  H     -13.069812     -0.650764      4.089663
  H      -9.451003      0.052812      3.559765
  H      -7.775202     -1.677680      2.965839
  H      -0.377409     -3.833159      7.458311
  H      -0.095496     -4.092557      5.719752
  H      -0.376920     -5.480981      6.794997
  H      -2.374125     -3.224217      6.215907
  H      -4.028694     -4.304146      7.438635
  H      -2.583906     -4.282381      8.477340
  H      -1.436716     -6.460780      9.017662
  H      -1.598188     -8.933674      9.115634
  H      -4.467829    -10.891540      7.828949
  H      -2.943935    -10.954703      8.775908
  H      -5.111683     -8.802897      6.629741
  H      -4.931819     -6.327519      6.509546
  N      -4.689460     -2.396466      5.016333
  H      -4.960479     -2.529722      5.995820
  H      -5.494869     -1.952865      4.563710
  H      -3.951021     -1.686313      5.019997
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5677968-bBf4/orca E -7150.677798475519
  N      -3.529513     -3.491992      2.158039
  C      -3.104854     -4.406321      1.080610
  C      -2.641171     -5.724654      1.687516
  N      -3.536847     -6.126875      2.808646
  C      -4.805488     -6.730505      2.317238
  C      -5.910060     -6.565061      3.357515
  N      -5.873293     -5.199938      3.886681
  Mo     -4.078413     -4.323701      3.874260
  N      -2.605913     -4.932411      5.081237
  C      -1.933476     -6.177105      4.697270
  C      -2.847649     -6.998502      3.794056
  H      -1.685895     -6.807573      5.568746
  H      -0.969934     -5.975429      4.182394
  H      -3.629362     -7.457384      4.412762
  H      -2.286819     -7.804428      3.282949
  H      -6.871547     -6.805654      2.866532
  H      -5.789183     -7.318803      4.163402
  H      -5.086072     -6.175507      1.410832
  H      -4.648704     -7.791023      2.044110
  H      -2.259757     -4.001251      0.497201
  H      -3.922897     -4.586726      0.351959
  H      -1.642316     -5.581882      2.120971
  H      -2.580195     -6.524077      0.924748
  C      -3.789229     -1.723467      0.371617
  C      -3.459819     -2.067263      1.830542
  C      -2.110099     -1.432896      2.295852
  C      -0.880937     -2.074687      1.725534
  C      -0.280491     -3.160763      2.384991
  C       0.820449     -3.813572      1.835301
  C       1.361448     -3.396097      0.610891
  C       2.543596     -4.088784      0.025701
  Cl      4.123718     -3.318503      0.565515
  C       0.778334     -2.299861     -0.042096
  C      -0.323868     -1.649911      0.508337
  C      -7.936813     -5.445491      5.281383
  C      -7.165448     -4.621415      4.242982
  C      -8.045684     -4.313162      2.989160
  C      -9.133985     -3.325241      3.283036
  C     -10.451358     -3.723965      3.564067
  C     -11.428316     -2.792141      3.906879
  C     -11.120727     -1.424224      3.979157
  C     -12.157086     -0.428336      4.360538
  Cl    -12.220656     -0.168793      6.189027
  C      -9.807826     -1.017335      3.693175
  C      -8.835416     -1.951815      3.350039
  C      -0.655478     -4.446665      6.590159
  C      -2.155855     -4.293442      6.315783
  C      -3.024232     -4.713500      7.550191
  C      -3.172108     -6.195793      7.721996
  C      -2.268520     -6.949129      8.488101
  C      -2.366645     -8.338122      8.552682
  C      -3.379980     -9.014402      7.858410
  C      -3.465587    -10.502172      7.890327
  Cl     -2.531052    -11.252753      6.498687
  C      -4.304914     -8.264604      7.119269
  C      -4.205524     -6.875996      7.054519
  H      -4.756019     -2.163982      0.087471
  H      -3.858273     -0.633181      0.242169
  H      -3.027462     -2.093749     -0.328521
  H      -4.227573     -1.567233      2.447657
  H      -2.127123     -0.356545      2.056085
  H      -2.081974     -1.534384      3.393076
  H      -0.703865     -3.502489      3.332318
  H       1.272425     -4.657555      2.362746
  H       2.561406     -4.031553     -1.068019
  H       2.614269     -5.133549      0.347022
  H       1.198644     -1.954550     -0.989771
  H      -0.764763     -0.798501     -0.015125
  H      -8.873636     -4.946089      5.567573
  H      -8.193146     -6.439869      4.885192
  H      -7.327003     -5.584063      6.185902
  H      -6.942141     -3.642864      4.700258
  H      -7.367095     -3.908941      2.220973
  H      -8.475457     -5.248861      2.598539
  H     -10.712580     -4.783330      3.506045
  H     -12.447282     -3.124474      4.119661
  H     -11.954921      0.564667      3.945173
  H     -13.168398     -0.750045      4.089910
  H      -9.555097      0.045000      3.736300
  H      -7.822424     -1.616033      3.110749
  H      -0.362884     -3.837899      7.458134
  H      -0.070942     -4.107278      5.722637
  H      -0.375944     -5.488217      6.802379
  H      -2.342272     -3.211071      6.197936
  H      -4.024173     -4.278492      7.396588
  H      -2.596120     -4.257753      8.458196
  H      -1.474150     -6.438100      9.037127
  H      -1.646587     -8.909231      9.143530
  H      -4.492598    -10.862753      7.768488
  H      -3.021808    -10.929208      8.796005
  H      -5.107492     -8.779184      6.584501
  H      -4.916205     -6.303826      6.453287
  N      -4.658310     -2.366659      4.993638
  H      -4.975527     -2.476449      5.962137
  H      -5.431724     -1.914580      4.496402
  H      -3.903273     -1.674821      5.017716
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5677968-bBf4/orca E -7150.677857761380
  N      -3.545703     -3.501577      2.167788
  C      -3.110492     -4.414129      1.093533
  C      -2.639901     -5.729114      1.702225
  N      -3.539562     -6.138952      2.816850
  C      -4.803518     -6.746474      2.318468
  C      -5.912905     -6.587909      3.354642
  N      -5.879795     -5.226323      3.893323
  Mo     -4.091060     -4.340190      3.883103
  N      -2.623936     -4.947534      5.099500
  C      -1.945963     -6.188317      4.713790
  C      -2.852924     -7.010230      3.804570
  H      -1.700985     -6.821676      5.584095
  H      -0.980784     -5.982625      4.203990
  H      -3.636206     -7.474657      4.417176
  H      -2.285623     -7.812788      3.295486
  H      -6.871338     -6.823087      2.855209
  H      -5.798316     -7.347561      4.155568
  H      -5.082675     -6.192173      1.411312
  H      -4.640980     -7.805820      2.044877
  H      -2.265576     -4.004747      0.512866
  H      -3.923967     -4.600345      0.361456
  H      -1.645153     -5.578157      2.142275
  H      -2.566531     -6.526749      0.938731
  C      -3.827654     -1.736392      0.383272
  C      -3.488431     -2.076363      1.840071
  C      -2.142162     -1.429054      2.300512
  C      -0.908299     -2.057426      1.725175
  C      -0.289256     -3.133532      2.383874
  C       0.817307     -3.772629      1.829869
  C       1.345766     -3.351500      0.601185
  C       2.533780     -4.029579      0.011021
  Cl      4.106846     -3.250787      0.558778
  C       0.744098     -2.265083     -0.051210
  C      -0.363708     -1.628632      0.503911
  C      -7.945686     -5.474788      5.281950
  C      -7.174180     -4.650602      4.244337
  C      -8.052386     -4.348138      2.986613
  C      -9.119231     -3.333699      3.268249
  C     -10.437922     -3.700754      3.582351
  C     -11.393061     -2.742175      3.913061
  C     -11.062060     -1.378253      3.938404
  C     -12.075769     -0.354242      4.304631
  Cl    -12.086093     -0.018910      6.122214
  C      -9.747525     -1.003171      3.618500
  C      -8.796694     -1.964087      3.289022
  C      -0.668133     -4.446763      6.596302
  C      -2.171009     -4.303752      6.329782
  C      -3.028133     -4.730885      7.570512
  C      -3.167244     -6.214390      7.738402
  C      -2.250167     -6.966075      8.489117
  C      -2.340544     -8.355931      8.549024
  C      -3.359096     -9.034337      7.865119
  C      -3.437522    -10.522543      7.894838
  Cl     -2.548782    -11.265925      6.469575
  C      -4.297759     -8.285915      7.141629
  C      -4.205543     -6.897217      7.081445
  H      -4.792118     -2.184705      0.103577
  H      -3.906106     -0.646665      0.254550
  H      -3.066430     -2.100913     -0.320420
  H      -4.257104     -1.582732      2.461374
  H      -2.170783     -0.353222      2.059968
  H      -2.109031     -1.529652      3.397590
  H      -0.702038     -3.478377      3.334643
  H       1.284025     -4.608578      2.357313
  H       2.552273     -3.962388     -1.082067
  H       2.614232     -5.076261      0.323646
  H       1.154672     -1.916246     -1.001829
  H      -0.818850     -0.784355     -0.018949
  H      -8.884046     -4.976352      5.564956
  H      -8.199171     -6.470148      4.886527
  H      -7.337923     -5.610852      6.188215
  H      -6.956035     -3.670271      4.699730
  H      -7.369343     -3.970145      2.209475
  H      -8.501454     -5.282208      2.614224
  H     -10.717651     -4.756759      3.560607
  H     -12.413597     -3.050232      4.153094
  H     -11.873994      0.619386      3.845628
  H     -13.098092     -0.673748      4.076578
  H      -9.476233      0.055468      3.624591
  H      -7.782078     -1.653730      3.023246
  H      -0.376177     -3.837702      7.464210
  H      -0.089622     -4.101675      5.727064
  H      -0.380245     -5.486761      6.804503
  H      -2.365909     -3.222618      6.214627
  H      -4.031329     -4.299602      7.427789
  H      -2.593005     -4.275857      8.475409
  H      -1.451028     -6.453401      9.029533
  H      -1.610427     -8.926047      9.128353
  H      -4.466138    -10.888609      7.807541
  H      -2.960371    -10.950001      8.783122
  H      -5.104649     -8.801979      6.614924
  H      -4.928838     -6.325593      6.495376
  N      -4.681393     -2.389130      5.011100
  H      -4.973860     -2.514770      5.985480
  H      -5.472920     -1.940264      4.539636
  H      -3.936036     -1.686440      5.026206
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5677968-bBf4/orca E -7150.677864501821
  N      -3.547658     -3.501982      2.169635
  C      -3.110870     -4.414172      1.095881
  C      -2.638912     -5.728613      1.704572
  N      -3.539369     -6.140022      2.817872
  C      -4.802705     -6.747733      2.318219
  C      -5.912773     -6.590359      3.353841
  N      -5.880034     -5.229649      3.894792
  Mo     -4.092044     -4.342370      3.884782
  N      -2.625691     -4.949960      5.102566
  C      -1.947441     -6.190241      4.716197
  C      -2.853570     -7.011643      3.805902
  H      -1.703408     -6.824579      5.586116
  H      -0.981869     -5.984372      4.207299
  H      -3.637289     -7.476948      4.417275
  H      -2.285313     -7.813735      3.297152
  H      -6.870666     -6.823985      2.852611
  H      -5.799705     -7.351482      4.153527
  H      -5.081593     -6.193491      1.410971
  H      -4.639457     -7.806891      2.044462
  H      -2.266015     -4.004040      0.515603
  H      -3.923635     -4.601283      0.363278
  H      -1.644872     -5.576285      2.145775
  H      -2.563327     -6.525657      0.940692
  C      -3.834071     -1.737608      0.385957
  C      -3.492022     -2.076827      1.842032
  C      -2.145624     -1.428071      2.300747
  C      -0.911703     -2.055183      1.724120
  C      -0.289677     -3.129620      2.382748
  C       0.816861     -3.767467      1.827422
  C       1.342548     -3.346752      0.597408
  C       2.530568     -4.023521      0.005839
  Cl      4.103365     -3.243680      0.552760
  C       0.738008     -2.261905     -0.054935
  C      -0.369839     -1.626710      0.501559
  C      -7.948348     -5.479132      5.279129
  C      -7.174699     -4.653807      4.244241
  C      -8.050296     -4.349219      2.985111
  C      -9.115271     -3.332589      3.265874
  C     -10.435269     -3.696749      3.577385
  C     -11.388965     -2.736178      3.906536
  C     -11.055187     -1.373041      3.933132
  C     -12.067543     -0.347058      4.297257
  Cl    -12.078572     -0.009923      6.114500
  C      -9.739116     -1.000878      3.616092
  C      -8.789808     -1.963705      3.288020
  C      -0.668643     -4.447622      6.596962
  C      -2.171882     -4.305464      6.331860
  C      -3.027341     -4.733372      7.573643
  C      -3.165314     -6.216995      7.741000
  C      -2.246570     -6.968285      8.489814
  C      -2.336622     -8.358149      8.550314
  C      -3.356441     -9.036814      7.868725
  C      -3.435122    -10.524957      7.900112
  Cl     -2.553568    -11.270369      6.471367
  C      -4.296706     -8.288601      7.147032
  C      -4.204492     -6.900180      7.086048
  H      -4.798722     -2.186549      0.107954
  H      -3.913448     -0.647915      0.257447
  H      -3.073904     -2.101816     -0.319044
  H      -4.259876     -1.583730      2.464805
  H      -2.175603     -0.352431      2.059600
  H      -2.111240     -1.528118      3.397800
  H      -0.700067     -3.474173      3.334647
  H       1.285942     -4.602049      2.354949
  H       2.548243     -3.955555     -1.087200
  H       2.612500     -5.070263      0.317860
  H       1.146449     -1.913214     -1.006522
  H      -0.827208     -0.783582     -0.021228
  H      -8.886641     -4.980199      5.561582
  H      -8.202212     -6.473537      4.881582
  H      -7.342067     -5.617409      6.186037
  H      -6.957383     -3.674068      4.701216
  H      -7.365326     -3.972367      2.209163
  H      -8.500729     -5.282249      2.611811
  H     -10.717255     -4.752146      3.554699
  H     -12.410636     -3.042176      4.144419
  H     -11.863988      0.626097      3.838087
  H     -13.090316     -0.665102      4.069328
  H      -9.465366      0.057134      3.623231
  H      -7.773940     -1.655519      3.024355
  H      -0.376440     -3.838614      7.464812
  H      -0.090956     -4.101994      5.727391
  H      -0.379986     -5.487502      6.804497
  H      -2.367706     -3.224420      6.217431
  H      -4.030905     -4.302431      7.432564
  H      -2.590840     -4.278398      8.477887
  H      -1.446645     -6.455307      9.028752
  H      -1.605522     -8.928027      9.128636
  H      -4.464141    -10.891116      7.818178
  H      -2.953630    -10.951678      8.786388
  H      -5.104529     -8.804782      6.621893
  H      -4.929495     -6.328705      6.502089
  N      -4.685142     -2.392570      5.014160
  H      -4.982184     -2.521352      5.986765
  H      -5.473733     -1.939925      4.541288
  H      -3.938740     -1.691113      5.035364
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5677968-bBf4/orca E -7150.677873897763
  N      -3.546333     -3.501269      2.170177
  C      -3.109425     -4.413751      1.096882
  C      -2.636610     -5.727755      1.705683
  N      -3.537669     -6.139793      2.818119
  C      -4.801080     -6.746793      2.317890
  C      -5.911427     -6.589340      3.353240
  N      -5.877563     -5.229547      3.896487
  Mo     -4.089596     -4.342591      3.885687
  N      -2.623759     -4.951265      5.103972
  C      -1.946664     -6.191899      4.717259
  C      -2.853105     -7.012115      3.806397
  H      -1.704216     -6.827187      5.586992
  H      -0.980614     -5.987100      4.208934
  H      -3.637439     -7.477560      4.416873
  H      -2.284795     -7.814365      3.297908
  H      -6.869082     -6.820260      2.850241
  H      -5.800709     -7.352111      4.151611
  H      -5.079572     -6.192863      1.410365
  H      -4.638077     -7.806030      2.044365
  H      -2.264765     -4.003637      0.516257
  H      -3.922126     -4.601425      0.364377
  H      -1.642971     -5.574611      2.147525
  H      -2.559700     -6.524450      0.941559
  C      -3.836990     -1.738139      0.386901
  C      -3.491290     -2.076350      1.842111
  C      -2.143978     -1.427083      2.298024
  C      -0.910800     -2.055107      1.720782
  C      -0.287112     -3.127882      2.380553
  C       0.818504     -3.766571      1.824524
  C       1.341776     -3.348493      0.592582
  C       2.528761     -4.026353      0.000245
  Cl      4.102391     -3.245564      0.543159
  C       0.735707     -2.265199     -0.060936
  C      -0.371249     -1.629136      0.496335
  C      -7.950982     -5.480316      5.272574
  C      -7.172085     -4.652243      4.244095
  C      -8.042153     -4.340344      2.982982
  C      -9.110196     -3.327530      3.265935
  C     -10.432863     -3.695743      3.560409
  C     -11.390529     -2.739478      3.890641
  C     -11.058246     -1.376564      3.935829
  C     -12.075079     -0.355375      4.300687
  Cl    -12.104355     -0.037936      6.121167
  C      -9.739217     -1.000320      3.636281
  C      -8.786067     -1.958794      3.306884
  C      -0.664963     -4.450239      6.596203
  C      -2.168188     -4.305934      6.331904
  C      -3.023389     -4.731754      7.574681
  C      -3.163433     -6.215059      7.742584
  C      -2.244759     -6.967475      8.490105
  C      -2.337585     -8.357102      8.552179
  C      -3.360142     -9.034208      7.873281
  C      -3.442486    -10.522056      7.907372
  Cl     -2.565993    -11.272713      6.478126
  C      -4.300192     -8.284584      7.152704
  C      -4.204916     -6.896719      7.090054
  H      -4.802597     -2.186671      0.111615
  H      -3.916107     -0.648436      0.258205
  H      -3.078927     -2.103278     -0.319873
  H      -4.257296     -1.582703      2.466776
  H      -2.174054     -0.351909      2.054858
  H      -2.108398     -1.525136      3.395167
  H      -0.695566     -3.470556      3.333962
  H       1.288899     -4.599809      2.353024
  H       2.544757     -3.960251     -1.092927
  H       2.611417     -5.072496      0.314062
  H       1.142317     -1.918364     -1.013980
  H      -0.829830     -0.787201     -0.027327
  H      -8.888265     -4.979521      5.555160
  H      -8.207333     -6.471803      4.869422
  H      -7.347482     -5.625356      6.180281
  H      -6.954771     -3.674695      4.705722
  H      -7.354097     -3.957054      2.212939
  H      -8.489193     -5.271478      2.601045
  H     -10.713801     -4.751045      3.523547
  H     -12.414251     -3.049011      4.114820
  H     -11.867904      0.623093      3.854656
  H     -13.095366     -0.671655      4.059678
  H      -9.466037      0.057652      3.658182
  H      -7.767820     -1.646899      3.056929
  H      -0.371444     -3.840864      7.463337
  H      -0.087118     -4.106377      5.726040
  H      -0.377908     -5.490385      6.804437
  H      -2.362554     -3.224618      6.217403
  H      -4.026284     -4.299162      7.434196
  H      -2.585033     -4.276882      8.478068
  H      -1.442928     -6.455596      9.027240
  H      -1.606792     -8.927964      9.129910
  H      -4.472511    -10.886007      7.828363
  H      -2.959965    -10.948508      8.793205
  H      -5.110043     -8.799381      6.629341
  H      -4.930324     -6.324136      6.507772
  N      -4.686336     -2.393751      5.014506
  H      -5.005777     -2.525152      5.979700
  H      -5.459550     -1.929023      4.528042
  H      -3.933291     -1.700334      5.056246
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5677968-bBf4/orca E -7150.677884593747
  N      -3.539746     -3.498580      2.170304
  C      -3.106205     -4.412488      1.096983
  C      -2.634019     -5.726735      1.705584
  N      -3.534953     -6.137465      2.818395
  C      -4.800209     -6.741500      2.319433
  C      -5.909503     -6.581306      3.355600
  N      -5.871166     -5.222443      3.901007
  Mo     -4.081375     -4.339457      3.887143
  N      -2.615281     -4.951657      5.103628
  C      -1.942586     -6.194349      4.716429
  C      -2.852186     -7.011633      3.806254
  H      -1.702527     -6.830845      5.585999
  H      -0.976126     -5.993090      4.207579
  H      -3.637343     -7.475550      4.416831
  H      -2.286085     -7.815312      3.297450
  H      -6.867783     -6.807351      2.851524
  H      -5.802333     -7.345935      4.152579
  H      -5.078251     -6.188033      1.411533
  H      -4.639811     -7.801322      2.046631
  H      -2.261962     -4.004089      0.514491
  H      -3.920390     -4.599455      0.365961
  H      -1.639928     -5.574467      2.146721
  H      -2.558237     -6.523392      0.941270
  C      -3.833613     -1.736668      0.387291
  C      -3.482725     -2.074156      1.841207
  C      -2.132662     -1.426779      2.292154
  C      -0.902171     -2.058978      1.713780
  C      -0.278445     -3.130686      2.375247
  C       0.824400     -3.773108      1.818125
  C       1.344854     -3.360175      0.583262
  C       2.528802     -4.042304     -0.010212
  Cl      4.105286     -3.260778      0.522951
  C       0.738805     -2.277939     -0.072089
  C      -0.365306     -1.638052      0.486392
  C      -7.955101     -5.472584      5.261323
  C      -7.164553     -4.640287      4.245462
  C      -8.023081     -4.312597      2.980871
  C      -9.103473     -3.314509      3.269453
  C     -10.430620     -3.698300      3.520134
  C     -11.402351     -2.757522      3.853829
  C     -11.080253     -1.394733      3.947127
  C     -12.112437     -0.390322      4.315227
  Cl    -12.192172     -0.128715      6.142839
  C      -9.756388     -1.002831      3.692208
  C      -8.789386     -1.945827      3.358897
  C      -0.652579     -4.457805      6.592940
  C      -2.155269     -4.305914      6.329489
  C      -3.011749     -4.725143      7.573598
  C      -3.159109     -6.207432      7.743534
  C      -2.243325     -6.963648      8.490600
  C      -2.344217     -8.352584      8.555817
  C      -3.372188     -9.024955      7.880445
  C      -3.463846    -10.512076      7.918651
  Cl     -2.589244    -11.272880      6.493396
  C      -4.309125     -8.271110      7.160182
  C      -4.205308     -6.884350      7.094196
  H      -4.801753     -2.182464      0.116524
  H      -3.909930     -0.646818      0.258055
  H      -3.079740     -2.104980     -0.322303
  H      -4.244676     -1.577832      2.468804
  H      -2.160749     -0.352316      2.045646
  H      -2.095218     -1.521441      3.389467
  H      -0.684847     -3.469629      3.330879
  H       1.294911     -4.605406      2.348013
  H       2.540892     -3.981516     -1.103745
  H       2.611462     -5.086977      0.308449
  H       1.143287     -1.934942     -1.027418
  H      -0.823918     -0.796962     -0.038621
  H      -8.889485     -4.966789      5.544607
  H      -8.218060     -6.457703      4.847053
  H      -7.357184     -5.632130      6.170299
  H      -6.945425     -3.667545      4.716436
  H      -7.329580     -3.909846      2.225693
  H      -8.457540     -5.240320      2.576894
  H     -10.703827     -4.753746      3.446384
  H     -12.429269     -3.079794      4.042831
  H     -11.899108      0.602465      3.905224
  H     -13.124144     -0.704125      4.037681
  H      -9.490062      0.055435      3.752186
  H      -7.767268     -1.620469      3.144104
  H      -0.355235     -3.847733      7.458260
  H      -0.073426     -4.119423      5.721507
  H      -0.371228     -5.498959      6.803663
  H      -2.343971     -3.223654      6.214060
  H      -4.012272     -4.287431      7.432651
  H      -2.570163     -4.270815      8.475680
  H      -1.437666     -6.455347      9.025398
  H      -1.615797     -8.926565      9.133445
  H      -4.495905    -10.869953      7.838634
  H      -2.985591    -10.939206      8.806463
  H      -5.123022     -8.781910      6.639188
  H      -4.928750     -6.308538      6.512680
  N      -4.682521     -2.390818      5.011849
  H      -5.057305     -2.522523      5.957028
  H      -5.414662     -1.898180      4.490449
  H      -3.913669     -1.719688      5.101753
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5677968-bBf4/orca E -7150.677889279866
  N      -3.539459     -3.498774      2.167823
  C      -3.107215     -4.413349      1.094469
  C      -2.635019     -5.727412      1.703529
  N      -3.534782     -6.137090      2.817689
  C      -4.800670     -6.741389      2.320631
  C      -5.908788     -6.580292      3.357953
  N      -5.869693     -5.220860      3.901937
  Mo     -4.079884     -4.338040      3.885721
  N      -2.612793     -4.949951      5.100945
  C      -1.940394     -6.192969      4.714014
  C      -2.850950     -7.010769      3.805240
  H      -1.699381     -6.828763      5.583811
  H      -0.974430     -5.991929      4.204097
  H      -3.635538     -7.474026      4.417060
  H      -2.285655     -7.814858      3.296182
  H      -6.867758     -6.806945      2.855532
  H      -5.800446     -7.344036      4.155633
  H      -5.079628     -6.188453      1.412682
  H      -4.640661     -7.801438      2.048384
  H      -2.263453     -4.005473      0.510920
  H      -3.922243     -4.600451      0.364398
  H      -1.640443     -5.575170      2.143584
  H      -2.560335     -6.524715      0.939755
  C      -3.830418     -1.737514      0.383356
  C      -3.481760     -2.074498      1.838043
  C      -2.132268     -1.427290      2.290487
  C      -0.901153     -2.060441      1.714577
  C      -0.279644     -3.132484      2.377567
  C       0.824063     -3.775709      1.822996
  C       1.347530     -3.363185      0.589269
  C       2.532568     -4.045929     -0.001359
  Cl      4.108177     -3.264876      0.535207
  C       0.743550     -2.280742     -0.067653
  C      -0.361431     -1.640096      0.488226
  C      -7.952281     -5.469953      5.264839
  C      -7.162769     -4.638348      4.247454
  C      -8.022801     -4.311696      2.983750
  C      -9.105102     -3.315779      3.272894
  C     -10.431244     -3.702229      3.525042
  C     -11.404469     -2.763264      3.859582
  C     -11.084975     -1.399739      3.951708
  C     -12.118715     -0.397239      4.320828
  Cl    -12.196120     -0.134350      6.148433
  C      -9.762291     -1.005152      3.694943
  C      -8.793703     -1.946410      3.361297
  C      -0.649387     -4.457553      6.590086
  C      -2.151898     -4.304200      6.326601
  C      -3.009061     -4.721832      7.570685
  C      -3.159344     -6.203865      7.740441
  C      -2.245312     -6.962149      8.487728
  C      -2.348539     -8.350978      8.551786
  C      -3.377187     -9.021221      7.875223
  C      -3.470807    -10.508263      7.911479
  Cl     -2.595836    -11.268016      6.485911
  C      -4.312453     -8.265379      7.154896
  C      -4.206346     -6.878656      7.090129
  H      -4.798230     -2.183327      0.111424
  H      -3.906336     -0.647746      0.253248
  H      -3.075499     -2.106346     -0.324856
  H      -4.244497     -1.577665      2.464255
  H      -2.159645     -0.352945      2.043322
  H      -2.096672     -1.521225      3.387954
  H      -0.688419     -3.471050      3.332328
  H       1.292847     -4.608256      2.354011
  H       2.547055     -3.985467     -1.094886
  H       2.613939     -5.090584      0.317702
  H       1.150300     -1.938221     -1.022193
  H      -0.818372     -0.798846     -0.037977
  H      -8.886063     -4.963724      5.549260
  H      -8.216272     -6.455129      4.851353
  H      -7.353136     -5.629398      6.173037
  H      -6.942948     -3.665349      4.717596
  H      -7.330638     -3.907387      2.228142
  H      -8.455675     -5.240147      2.579726
  H     -10.702388     -4.758264      3.452234
  H     -12.430472     -3.087505      4.050100
  H     -11.908113      0.595550      3.909388
  H     -13.130098     -0.713466      4.044789
  H      -9.498084      0.053694      3.753907
  H      -7.772544     -1.618968      3.145299
  H      -0.351343     -3.847269      7.455020
  H      -0.069889     -4.120311      5.718437
  H      -0.369198     -5.498899      6.801514
  H      -2.339308     -3.221796      6.210439
  H      -4.008723     -4.282185      7.429521
  H      -2.566878     -4.268419      8.472948
  H      -1.439019     -6.455626      9.023268
  H      -1.621224     -8.926597      9.129178
  H      -4.503280    -10.864630      7.830029
  H      -2.993949    -10.937149      8.799207
  H      -5.126885     -8.774530      6.633125
  H      -4.928054     -6.301306      6.507878
  N      -4.680910     -2.388740      5.008329
  H      -5.061770     -2.519370      5.951223
  H      -5.407854     -1.892978      4.482638
  H      -3.909677     -1.721034      5.103151
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5677968-bBf4/orca E -7150.677894813915
  N      -3.537668     -3.498418      2.165477
  C      -3.109223     -4.414092      1.091286
  C      -2.638829     -5.729055      1.700098
  N      -3.536247     -6.136149      2.817084
  C      -4.804230     -6.739188      2.323824
  C      -5.909440     -6.575731      3.363891
  N      -5.867781     -5.215301      3.905312
  Mo     -4.076635     -4.335060      3.884903
  N      -2.607510     -4.948567      5.096593
  C      -1.937236     -6.192843      4.709302
  C      -2.850849     -7.010244      3.803177
  H      -1.694530     -6.827956      5.579078
  H      -0.972233     -5.993016      4.196984
  H      -3.634552     -7.471479      4.417656
  H      -2.288304     -7.815471      3.292905
  H      -6.870142     -6.803247      2.865367
  H      -5.798630     -7.337819      4.162817
  H      -5.084632     -6.186206      1.416328
  H      -4.646335     -7.799664      2.051844
  H      -2.265799     -4.007932      0.506119
  H      -3.926155     -4.599697      0.362927
  H      -1.642869     -5.578778      2.137653
  H      -2.567992     -6.527202      0.936817
  C      -3.820636     -1.735677      0.380032
  C      -3.476308     -2.074111      1.835697
  C      -2.126619     -1.429673      2.290708
  C      -0.895844     -2.064036      1.715578
  C      -0.277855     -3.138691      2.377596
  C       0.826351     -3.782392      1.824301
  C       1.353468     -3.367695      0.592867
  C       2.539329     -4.050447      0.003809
  Cl      4.114387     -3.271524      0.545381
  C       0.752630     -2.283002     -0.063220
  C      -0.352728     -1.641878      0.491327
  C      -7.950165     -5.460371      5.270102
  C      -7.159969     -4.630546      4.251401
  C      -8.020208     -4.304163      2.988218
  C      -9.108694     -3.314966      3.277542
  C     -10.433046     -3.709326      3.527368
  C     -11.411789     -2.776201      3.862275
  C     -11.099772     -1.411003      3.956440
  C     -12.139403     -0.414733      4.326278
  Cl    -12.219127     -0.153773      6.154189
  C      -9.779155     -1.008485      3.701654
  C      -8.804957     -1.944058      3.368178
  C      -0.641573     -4.461271      6.585194
  C      -2.143676     -4.303934      6.322156
  C      -3.001779     -4.718163      7.566520
  C      -3.157177     -6.199658      7.736918
  C      -2.246357     -6.960978      8.485425
  C      -2.354274     -8.349459      8.549395
  C      -3.384748     -9.016457      7.872189
  C      -3.482499    -10.503267      7.907041
  Cl     -2.606739    -11.263303      6.482158
  C      -4.316915     -8.257714      7.150968
  C      -4.205870     -6.871230      7.086013
  H      -4.788471     -2.179876      0.105524
  H      -3.894366     -0.645816      0.249656
  H      -3.064369     -2.105491     -0.326215
  H      -4.239543     -1.575450      2.459851
  H      -2.152200     -0.354892      2.045151
  H      -2.092921     -1.525084      3.388157
  H      -0.689448     -3.478636      3.330654
  H       1.292497     -4.616906      2.354526
  H       2.556236     -3.988277     -1.089597
  H       2.618817     -5.095750      0.321235
  H       1.162107     -1.939150     -1.016120
  H      -0.807152     -0.798838     -0.034176
  H      -8.882319     -4.952103      5.556005
  H      -8.217224     -6.444887      4.856959
  H      -7.350061     -5.621404      6.177383
  H      -6.938155     -3.657581      4.720768
  H      -7.329352     -3.893899      2.234526
  H      -8.447277     -5.233801      2.580704
  H     -10.698331     -4.766710      3.452824
  H     -12.436184     -3.106243      4.051352
  H     -11.934173      0.579294      3.915046
  H     -13.148646     -0.736606      4.048799
  H      -9.520930      0.051728      3.762049
  H      -7.785457     -1.610442      3.154158
  H      -0.341484     -3.850776      7.449270
  H      -0.061410     -4.126668      5.712986
  H      -0.364373     -5.503152      6.798044
  H      -2.327677     -3.220999      6.204981
  H      -3.999807     -4.274871      7.425004
  H      -2.558293     -4.266226      8.468895
  H      -1.438715     -6.457217      9.021580
  H      -1.628953     -8.927451      9.126931
  H      -4.515859    -10.856503      7.823145
  H      -3.008660    -10.934294      8.795362
  H      -5.132882     -8.764351      6.629156
  H      -4.924265     -6.291774      6.501605
  N      -4.677249     -2.384428      5.002788
  H      -5.080687     -2.511896      5.936683
  H      -5.384418     -1.876599      4.461960
  H      -3.897773     -1.729474      5.116757
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5677968-bBf4/orca E -7150.677896626534
  N      -3.538771     -3.497688      2.164708
  C      -3.111108     -4.413312      1.090098
  C      -2.640621     -5.728555      1.698336
  N      -3.536948     -6.135570      2.816226
  C      -4.805394     -6.738560      2.324102
  C      -5.909415     -6.575418      3.365418
  N      -5.867934     -5.214787      3.906346
  Mo     -4.076741     -4.334431      3.884409
  N      -2.606446     -4.947996      5.094794
  C      -1.936312     -6.192222      4.706892
  C      -2.850557     -7.009764      3.801588
  H      -1.692502     -6.827280      5.576403
  H      -0.971801     -5.992191      4.193682
  H      -3.633683     -7.470874      4.416911
  H      -2.288471     -7.814938      3.290754
  H      -6.870645     -6.804002      2.868454
  H      -5.796848     -7.337030      4.164562
  H      -5.086754     -6.185230      1.417108
  H      -4.647727     -7.798959      2.051679
  H      -2.267863     -4.007237      0.504627
  H      -3.928505     -4.598540      0.362166
  H      -1.644158     -5.578659      2.134886
  H      -2.570857     -6.526659      0.934927
  C      -3.817719     -1.733807      0.379618
  C      -3.475609     -2.073275      1.835611
  C      -2.125812     -1.430383      2.292416
  C      -0.895129     -2.065162      1.717607
  C      -0.278862     -3.141263      2.378862
  C       0.825384     -3.785229      1.825931
  C       1.354264     -3.369286      0.595676
  C       2.540265     -4.052171      0.007050
  Cl      4.115329     -3.275921      0.552546
  C       0.755100     -2.283212     -0.059638
  C      -0.350334     -1.641860      0.494506
  C      -7.949761     -5.460041      5.271683
  C      -7.160089     -4.630098      4.252620
  C      -8.020487     -4.304069      2.989551
  C      -9.109931     -3.315819      3.278590
  C     -10.433356     -3.711513      3.531234
  C     -11.412799     -2.778985      3.865759
  C     -11.102382     -1.413208      3.956747
  C     -12.142861     -0.417622      4.326141
  Cl    -12.218366     -0.151183      6.153445
  C      -9.782708     -1.009378      3.699211
  C      -8.807803     -1.944375      3.366078
  C      -0.639162     -4.461807      6.582231
  C      -2.141286     -4.303538      6.319968
  C      -2.999020     -4.717045      7.564724
  C      -3.155592     -6.198409      7.735225
  C      -2.245296     -6.960361      8.483751
  C      -2.354452     -8.348722      8.548100
  C      -3.385684     -9.015008      7.871352
  C      -3.484772    -10.501736      7.906720
  Cl     -2.611820    -11.262807      6.480698
  C      -4.317295     -8.255649      7.150051
  C      -4.204957     -6.869277      7.084682
  H      -4.785420     -2.177274      0.103463
  H      -3.890597     -0.643835      0.249700
  H      -3.060643     -2.103621     -0.325762
  H      -4.239144     -1.573877      2.458803
  H      -2.150437     -0.355308      2.048046
  H      -2.093192     -1.527026      3.389790
  H      -0.691770     -3.482049      3.331055
  H       1.290161     -4.620887      2.355558
  H       2.558907     -3.987870     -1.086201
  H       2.618241     -5.098167      0.322560
  H       1.165950     -1.938458     -1.011623
  H      -0.803428     -0.797720     -0.030370
  H      -8.881679     -4.951793      5.558353
  H      -8.217169     -6.444423      4.858417
  H      -7.349045     -5.621402      6.178498
  H      -6.938258     -3.657064      4.721824
  H      -7.329953     -3.892926      2.236056
  H      -8.446507     -5.234057      2.581698
  H     -10.697407     -4.769355      3.458983
  H     -12.436521     -3.109840      4.057027
  H     -11.940470      0.575498      3.911325
  H     -13.152205     -0.742188      4.052197
  H      -9.525811      0.051290      3.757098
  H      -7.789017     -1.609920      3.150031
  H      -0.338296     -3.851223      7.445978
  H      -0.059125     -4.127876      5.709685
  H      -0.362586     -5.503802      6.795371
  H      -2.324671     -3.220478      6.202659
  H      -3.996669     -4.272715      7.423734
  H      -2.554639     -4.265725      8.466972
  H      -1.437091     -6.457224      9.019639
  H      -1.629496     -8.927205      9.125609
  H      -4.518588    -10.854025      7.824415
  H      -3.010049    -10.932944      8.794480
  H      -5.133874     -8.761741      6.628676
  H      -4.922897     -6.289383      6.500140
  N      -4.678480     -2.383898      5.001295
  H      -5.088218     -2.511148      5.932454
  H      -5.379531     -1.871697      4.456681
  H      -3.896281     -1.733318      5.121375
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5677968-bBf4/orca E -7150.677899621768
  N      -3.541123     -3.496595      2.165350
  C      -3.114781     -4.411826      1.089764
  C      -2.643894     -5.727798      1.696331
  N      -3.538192     -6.135214      2.815696
  C      -4.807493     -6.737781      2.325360
  C      -5.909384     -6.575800      3.369010
  N      -5.868335     -5.215234      3.910046
  Mo     -4.077089     -4.334474      3.885247
  N      -2.604305     -4.948406      5.092683
  C      -1.934681     -6.192585      4.703461
  C      -2.850115     -7.010005      3.799421
  H      -1.689114     -6.827784      5.572391
  H      -0.970996     -5.992343      4.188707
  H      -3.632178     -7.471268      4.416001
  H      -2.288779     -7.814873      3.287326
  H      -6.871477     -6.805773      2.874424
  H      -5.793930     -7.337194      4.167950
  H      -5.090654     -6.183382      1.419574
  H      -4.650254     -7.797882      2.051539
  H      -2.271843     -4.005702      0.503898
  H      -3.932950     -4.596191      0.362507
  H      -1.646416     -5.578817      2.130874
  H      -2.576170     -6.525441      0.932293
  C      -3.814333     -1.729976      0.381851
  C      -3.474738     -2.071904      1.837897
  C      -2.124333     -1.431898      2.296981
  C      -0.894286     -2.066761      1.720958
  C      -0.279710     -3.145416      2.379611
  C       0.824096     -3.789173      1.825576
  C       1.354246     -3.370432      0.596814
  C       2.539825     -4.052998      0.006988
  Cl      4.115520     -3.282103      0.558332
  C       0.756740     -2.281883     -0.055874
  C      -0.348301     -1.640758      0.499354
  C      -7.951777     -5.461230      5.272150
  C      -7.160629     -4.630267      4.255114
  C      -8.018405     -4.302445      2.990854
  C      -9.109735     -3.315947      3.278856
  C     -10.432397     -3.713860      3.531946
  C     -11.413563     -2.782694      3.865166
  C     -11.105659     -1.416289      3.954614
  C     -12.148295     -0.422303      4.322366
  Cl    -12.220630     -0.149137      6.148680
  C      -9.786702     -1.010269      3.696842
  C      -8.810078     -1.943916      3.364826
  C      -0.633690     -4.464222      6.576970
  C      -2.135913     -4.303764      6.316552
  C      -2.992583     -4.715165      7.562544
  C      -3.151577     -6.196195      7.733713
  C      -2.241828     -6.959336      8.481605
  C      -2.353645     -8.347429      8.547210
  C      -3.387075     -9.012222      7.872438
  C      -3.489298    -10.498723      7.909670
  Cl     -2.624672    -11.263099      6.480378
  C      -4.318104     -8.251590      7.151685
  C      -4.202958     -6.865569      7.084940
  H      -4.782043     -2.171961      0.103391
  H      -3.885885     -0.639714      0.253591
  H      -3.056522     -2.099297     -0.322995
  H      -4.238168     -1.571243      2.460241
  H      -2.147601     -0.356180      2.055334
  H      -2.092443     -1.531353      3.394123
  H      -0.693528     -3.488154      3.330708
  H       1.287545     -4.626812      2.353244
  H       2.560322     -3.983870     -1.085926
  H       2.615543     -5.100494      0.318027
  H       1.168638     -1.934961     -1.006618
  H      -0.800047     -0.794597     -0.023419
  H      -8.883274     -4.952552      5.559393
  H      -8.220018     -6.444511      4.856793
  H      -7.351618     -5.625048      6.178885
  H      -6.939177     -3.657784      4.725652
  H      -7.326511     -3.888583      2.240151
  H      -8.441899     -5.232146      2.579685
  H     -10.694570     -4.772227      3.460620
  H     -12.436807     -3.114957      4.056597
  H     -11.949821      0.569900      3.903497
  H     -13.157232     -0.750992      4.051917
  H      -9.531762      0.050927      3.753573
  H      -7.791763     -1.608017      3.148794
  H      -0.330885     -3.852994      7.439584
  H      -0.054013     -4.132398      5.703402
  H      -0.358608     -5.506366      6.791276
  H      -2.317825     -3.220421      6.198821
  H      -3.989471     -4.268736      7.422791
  H      -2.545968     -4.264745      8.464154
  H      -1.431965     -6.457420      9.016129
  H      -1.629128     -8.926874      9.124315
  H      -4.524245    -10.848875      7.832499
  H      -3.011441    -10.930036      8.795686
  H      -5.136362     -8.756506      6.631814
  H      -4.920657     -6.284740      6.501055
  N      -4.682114     -2.384702      5.000643
  H      -5.108098     -2.512049      5.924446
  H      -5.367379     -1.860795      4.447194
  H      -3.893525     -1.745171      5.136975
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5677968-bBf4/orca E -7150.677901207388
  N      -3.543416     -3.496362      2.166522
  C      -3.117468     -4.411049      1.090253
  C      -2.646091     -5.727513      1.695509
  N      -3.539197     -6.135632      2.815593
  C      -4.808806     -6.738041      2.325992
  C      -5.909665     -6.577449      3.370914
  N      -5.869409     -5.217177      3.912604
  Mo     -4.078379     -4.335507      3.886171
  N      -2.603711     -4.949193      5.091419
  C      -1.934152     -6.193283      4.701679
  C      -2.850030     -7.010765      3.798262
  H      -1.687673     -6.828423      5.570405
  H      -0.970888     -5.992876      4.186156
  H      -3.631368     -7.472547      4.415366
  H      -2.288815     -7.815214      3.285377
  H      -6.872090     -6.808163      2.877319
  H      -5.792571     -7.339076      4.169382
  H      -5.093103     -6.182715      1.421132
  H      -4.651535     -7.797806      2.050882
  H      -2.274694     -4.004579      0.504378
  H      -3.935924     -4.594909      0.363219
  H      -1.647974     -5.579143      2.128781
  H      -2.579540     -6.524672      0.930892
  C      -3.813614     -1.727697      0.384490
  C      -3.475179     -2.071440      1.840370
  C      -2.124459     -1.433120      2.300878
  C      -0.894727     -2.067588      1.723725
  C      -0.280670     -3.147744      2.380417
  C       0.822853     -3.790962      1.825259
  C       1.353306     -3.370185      0.597314
  C       2.538543     -4.052234      0.006229
  Cl      4.114734     -3.285117      0.561398
  C       0.756366     -2.280135     -0.053361
  C      -0.348445     -1.639549      0.502987
  C      -7.954736     -5.464075      5.271229
  C      -7.162002     -4.632214      4.256285
  C      -8.017366     -4.302756      2.990776
  C      -9.108824     -3.316125      3.277858
  C     -10.431416     -3.713993      3.531305
  C     -11.412679     -2.782656      3.863719
  C     -11.104976     -1.416175      3.952093
  C     -12.147914     -0.422097      4.318836
  Cl    -12.217518     -0.144131      6.144362
  C      -9.786064     -1.010208      3.693993
  C      -8.809331     -1.944007      3.362715
  C      -0.631084     -4.464966      6.573493
  C      -2.133451     -4.303800      6.314224
  C      -2.989180     -4.713902      7.561208
  C      -3.148916     -6.194782      7.733115
  C      -2.238881     -6.958105      8.480344
  C      -2.351568     -8.346110      8.546855
  C      -3.386206     -9.010520      7.873651
  C      -3.489561    -10.496924      7.912140
  Cl     -2.631338    -11.263065      6.479955
  C      -4.317564     -8.249599      7.153592
  C      -4.201463     -6.863761      7.085805
  H      -4.781303     -2.168842      0.104664
  H      -3.884639     -0.637215      0.257754
  H      -3.055467     -2.096269     -0.320383
  H      -4.238540     -1.570315      2.462459
  H      -2.147038     -0.356950      2.061200
  H      -2.092751     -1.534605      3.397842
  H      -0.694711     -3.491928      3.330891
  H       1.285894     -4.629755      2.351455
  H       2.560023     -3.979481     -1.086425
  H       2.612859     -5.100836      0.313864
  H       1.168553     -1.931572     -1.003379
  H      -0.799701     -0.792137     -0.018185
  H      -8.886292     -4.955290      5.558086
  H      -8.222965     -6.446684      4.854291
  H      -7.355663     -5.629347      6.178410
  H      -6.941226     -3.660186      4.728082
  H      -7.323817     -3.888052      2.242114
  H      -8.440139     -5.231875      2.577545
  H     -10.693476     -4.772437      3.460737
  H     -12.435936     -3.114762      4.055376
  H     -11.951123      0.569231      3.897115
  H     -13.156962     -0.752523      4.050969
  H      -9.531268      0.051065      3.749928
  H      -7.790982     -1.608326      3.146463
  H      -0.327235     -3.852806      7.435080
  H      -0.051809     -4.134682      5.699094
  H      -0.356529     -5.506983      6.789000
  H      -2.314855     -3.220368      6.196003
  H      -3.985894     -4.266829      7.422194
  H      -2.541333     -4.263484      8.462219
  H      -1.428095     -6.456455      9.013718
  H      -1.626871     -8.925736      9.123550
  H      -4.525081    -10.846340      7.839361
  H      -3.008530    -10.928011      8.796539
  H      -5.136706     -8.754209      6.634817
  H      -4.919602     -6.282729      6.502692
  N      -4.685438     -2.386380      5.001224
  H      -5.118692     -2.514116      5.921558
  H      -5.362712     -1.855466      4.444614
  H      -3.893080     -1.753275      5.145504
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5677968-bBf4/orca E -7150.677902832670
  N      -3.545413     -3.496163      2.168175
  C      -3.120101     -4.410238      1.091072
  C      -2.648097     -5.727248      1.694792
  N      -3.539780     -6.136191      2.815753
  C      -4.809752     -6.738437      2.327093
  C      -5.909541     -6.579486      3.373419
  N      -5.870114     -5.219680      3.916108
  Mo     -4.079371     -4.336791      3.887448
  N      -2.602057     -4.949795      5.089537
  C      -1.932753     -6.194010      4.699722
  C      -2.849295     -7.011621      3.797209
  H      -1.685574     -6.828828      5.568497
  H      -0.969889     -5.993821      4.183333
  H      -3.629752     -7.474077      4.414910
  H      -2.288208     -7.815639      3.283466
  H      -6.872258     -6.810605      2.880575
  H      -5.791001     -7.341643      4.171142
  H      -5.095399     -6.182145      1.423255
  H      -4.652430     -7.797828      2.050521
  H      -2.277644     -4.003374      0.504995
  H      -3.939004     -4.593544      0.364433
  H      -1.649194     -5.579659      2.126486
  H      -2.583002     -6.523853      0.929498
  C      -3.812996     -1.725236      0.387964
  C      -3.475079     -2.071004      1.843444
  C      -2.123787     -1.434641      2.304933
  C      -0.894609     -2.068954      1.726381
  C      -0.280971     -3.150575      2.381081
  C       0.822016     -3.793442      1.824542
  C       1.352419     -3.370910      0.597163
  C       2.537015     -4.052717      0.004549
  Cl      4.114026     -3.289480      0.562677
  C       0.755943     -2.279404     -0.051480
  C      -0.348375     -1.639149      0.506262
  C      -7.958360     -5.467427      5.269668
  C      -7.162944     -4.634411      4.257926
  C      -8.014911     -4.302104      2.990757
  C      -9.107080     -3.316080      3.277247
  C     -10.430206     -3.714511      3.526891
  C     -11.412322     -2.783897      3.858819
  C     -11.105029     -1.417597      3.950563
  C     -12.149041     -0.424365      4.316679
  Cl    -12.220641     -0.147231      6.142010
  C      -9.785564     -1.011061      3.696231
  C      -8.807988     -1.944100      3.365401
  C      -0.627343     -4.465757      6.569354
  C      -2.129736     -4.303160      6.310951
  C      -2.984918     -4.710941      7.559022
  C      -3.146377     -6.191540      7.732007
  C      -2.236649     -6.955561      8.478751
  C      -2.351083     -8.343419      8.546251
  C      -3.387238     -9.006813      7.874462
  C      -3.492635    -10.493038      7.914186
  Cl     -2.640512    -11.261586      6.479648
  C      -4.318319     -8.245046      7.154905
  C      -4.200456     -6.859463      7.086036
  H      -4.780966     -2.165180      0.107258
  H      -3.883234     -0.634487      0.262989
  H      -3.055039     -2.093217     -0.317419
  H      -4.237963     -1.569385      2.465762
  H      -2.145434     -0.358042      2.067110
  H      -2.091952     -1.538019      3.401719
  H      -0.695035     -3.496010      3.331086
  H       1.284759     -4.633343      2.349246
  H       2.559014     -3.976642     -1.087866
  H       2.609869     -5.102348      0.309010
  H       1.168121     -1.929401     -1.000973
  H      -0.799209     -0.790517     -0.013302
  H      -8.889972     -4.958270      5.555681
  H      -8.226698     -6.449051      4.850517
  H      -7.361139     -5.634837      6.177678
  H      -6.942851     -3.663177      4.731709
  H      -7.319058     -3.885502      2.245331
  H      -8.436311     -5.230245      2.573965
  H     -10.691997     -4.772848      3.453722
  H     -12.436006     -3.116452      4.047438
  H     -11.952640      0.567325      3.895620
  H     -13.157542     -0.755513      4.047650
  H      -9.530995      0.050128      3.754850
  H      -7.789144     -1.608023      3.152074
  H      -0.322140     -3.852209      7.429472
  H      -0.048202     -4.138030      5.693927
  H      -0.353994     -5.507664      6.786841
  H      -2.309982     -3.219587      6.191759
  H      -3.981205     -4.262808      7.420347
  H      -2.535751     -4.260345      8.459293
  H      -1.424723     -6.454631      9.011068
  H      -1.626667     -8.923651      9.122687
  H      -4.528871    -10.841119      7.845263
  H      -3.009148    -10.924174      8.797221
  H      -5.138571     -8.748826      6.637066
  H      -4.918554     -6.277786      6.503521
  N      -4.688443     -2.388167      5.001976
  H      -5.130888     -2.515827      5.917917
  H      -5.355556     -1.848424      4.441562
  H      -3.891469     -1.763196      5.156010
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5677968-bBf4/orca E -7150.677904497706
  N      -3.547483     -3.496037      2.169198
  C      -3.122730     -4.409479      1.091267
  C      -2.650262     -5.727012      1.693602
  N      -3.540704     -6.136791      2.815306
  C      -4.810874     -6.739067      2.327425
  C      -5.909925     -6.581825      3.374863
  N      -5.871356     -5.222538      3.918614
  Mo     -4.081055     -4.338080      3.887837
  N      -2.600978     -4.949969      5.086585
  C      -1.931802     -6.194438      4.697264
  C      -2.848885     -7.012368      3.795652
  H      -1.684240     -6.828658      5.566370
  H      -0.969201     -5.994641      4.180204
  H      -3.628485     -7.475535      4.413880
  H      -2.287811     -7.815968      3.281166
  H      -6.872792     -6.813102      2.882378
  H      -5.790335     -7.344616      4.171788
  H      -5.097721     -6.181937      1.424488
  H      -4.653322     -7.798099      2.049515
  H      -2.280592     -4.002226      0.504986
  H      -3.942055     -4.592233      0.364987
  H      -1.650688     -5.580187      2.123959
  H      -2.586447     -6.523122      0.927703
  C      -3.812021     -1.722775      0.390817
  C      -3.474948     -2.070607      1.845965
  C      -2.123185     -1.436265      2.308723
  C      -0.894378     -2.070727      1.729502
  C      -0.281620     -3.153691      2.382816
  C       0.821064     -3.796476      1.825642
  C       1.352069     -3.372581      0.598976
  C       2.536308     -4.054398      0.005675
  Cl      4.113862     -3.294570      0.566853
  C       0.756469     -2.279769     -0.048265
  C      -0.347569     -1.639575      0.510123
  C      -7.961872     -5.470795      5.268280
  C      -7.164268     -4.636970      4.259016
  C      -8.013866     -4.302379      2.990693
  C      -9.106241     -3.316522      3.276981
  C     -10.430037     -3.714931      3.523016
  C     -11.412472     -2.784647      3.855005
  C     -11.104878     -1.418696      3.950337
  C     -12.149280     -0.425831      4.316542
  Cl    -12.223171     -0.151275      6.141938
  C      -9.784763     -1.012165      3.699470
  C      -8.806873     -1.944836      3.368666
  C      -0.624576     -4.465409      6.564509
  C      -2.127003     -4.301870      6.306702
  C      -2.981650     -4.707441      7.555864
  C      -3.144203     -6.187799      7.730276
  C      -2.234578     -6.952032      8.476847
  C      -2.350050     -8.339804      8.545334
  C      -3.387245     -9.002747      7.874739
  C      -3.493733    -10.488856      7.915379
  Cl     -2.645752    -11.258925      6.479187
  C      -4.318295     -8.240654      7.155469
  C      -4.199404     -6.855223      7.085504
  H      -4.780358     -2.161316      0.109201
  H      -3.881163     -0.631764      0.267426
  H      -3.054258     -2.090484     -0.314909
  H      -4.237464     -1.568670      2.468485
  H      -2.143640     -0.359292      2.072474
  H      -2.091631     -1.541210      3.405377
  H      -0.696264     -3.500099      3.332212
  H       1.283167     -4.637391      2.349292
  H       2.559167     -3.975697     -1.086537
  H       2.607591     -5.104867      0.307617
  H       1.169095     -1.928678     -0.997162
  H      -0.797652     -0.789865     -0.008336
  H      -8.893663     -4.961396      5.553283
  H      -8.230089     -6.451800      4.847631
  H      -7.366305     -5.639546      6.177131
  H      -6.944619     -3.666391      4.734360
  H      -7.316262     -3.884697      2.247537
  H      -8.434636     -5.229691      2.571451
  H     -10.692070     -4.773020      3.447137
  H     -12.436642     -3.117272      4.040841
  H     -11.952291      0.566401      3.897020
  H     -13.157395     -0.756597      4.045581
  H      -9.529904      0.048800      3.760913
  H      -7.787471     -1.608757      3.158040
  H      -0.318264     -3.850272      7.423094
  H      -0.045573     -4.140195      5.688071
  H      -0.352191     -5.507109      6.784138
  H      -2.306324     -3.218225      6.186332
  H      -3.977750     -4.258861      7.417222
  H      -2.531583     -4.256126      8.455326
  H      -1.421858     -6.451385      9.008224
  H      -1.625667     -8.920252      9.121588
  H      -4.530379    -10.836258      7.849197
  H      -3.008391    -10.919883      8.797450
  H      -5.139346     -8.744041      6.638501
  H      -4.917475     -6.273320      6.503167
  N      -4.691142     -2.389598      5.001970
  H      -5.139611     -2.516911      5.915011
  H      -5.350672     -1.842338      4.439792
  H      -3.890080     -1.771554      5.162734
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5677968-bBf4/orca E -7150.677905761660
  N      -3.548861     -3.495621      2.169632
  C      -3.124784     -4.408624      1.090993
  C      -2.651958     -5.726555      1.692265
  N      -3.541296     -6.137051      2.814647
  C      -4.811560     -6.739631      2.327603
  C      -5.910015     -6.583842      3.375982
  N      -5.872126     -5.224975      3.920512
  Mo     -4.082349     -4.338846      3.887627
  N      -2.599608     -4.949406      5.083242
  C      -1.930543     -6.194230      4.694704
  C      -2.848130     -7.012605      3.794040
  H      -1.682796     -6.827747      5.564263
  H      -0.968124     -5.994957      4.177089
  H      -3.626935     -7.476328      4.412850
  H      -2.287073     -7.815886      3.278964
  H      -6.872991     -6.815173      2.883741
  H      -5.789636     -7.347162      4.172257
  H      -5.099510     -6.182059      1.425294
  H      -4.653664     -7.798411      2.048820
  H      -2.283033     -4.001156      0.504299
  H      -3.944620     -4.590939      0.365184
  H      -1.651881     -5.580249      2.121594
  H      -2.589093     -6.522311      0.925932
  C      -3.810262     -1.720238      0.392895
  C      -3.474090     -2.069943      1.847773
  C      -2.121773     -1.437656      2.311638
  C      -0.893378     -2.072635      1.732114
  C      -0.281825     -3.156833      2.384489
  C       0.820606     -3.799874      1.827118
  C       1.352521     -3.375052      0.601156
  C       2.536520     -4.057148      0.007697
  Cl      4.114441     -3.299763      0.571128
  C       0.758040     -2.281095     -0.045186
  C      -0.345735     -1.640628      0.513408
  C      -7.963682     -5.473173      5.268326
  C      -7.164865     -4.639063      4.260246
  C      -8.013557     -4.303307      2.991499
  C      -9.106272     -3.317865      3.277931
  C     -10.430716     -3.716449      3.520079
  C     -11.413611     -2.786673      3.852267
  C     -11.105827     -1.421072      3.951562
  C     -12.150678     -0.428711      4.318060
  Cl    -12.228481     -0.158907      6.143840
  C      -9.785083     -1.014338      3.704461
  C      -8.806754     -1.946480      3.373565
  C      -0.621874     -4.464896      6.559869
  C      -2.124237     -4.300094      6.302269
  C      -2.978773     -4.703411      7.552242
  C      -3.142936     -6.183480      7.727903
  C      -2.234038     -6.948299      8.474765
  C      -2.350982     -8.335940      8.543980
  C      -3.389010     -8.998099      7.873874
  C      -3.496936    -10.484069      7.915039
  Cl     -2.650357    -11.255477      6.478694
  C      -4.319367     -8.235366      7.154388
  C      -4.199069     -6.850070      7.083678
  H      -4.779164     -2.157114      0.110623
  H      -3.877839     -0.629000      0.270614
  H      -3.052871     -2.088302     -0.313036
  H      -4.236135     -1.567657      2.470569
  H      -2.140918     -0.360388      2.076605
  H      -2.090636     -1.543765      3.408198
  H      -0.697321     -3.503921      3.333266
  H       1.281829     -4.641731      2.350035
  H       2.560163     -3.976850     -1.084384
  H       2.606478     -5.108148      0.308101
  H       1.171319     -1.929312     -0.993543
  H      -0.794883     -0.789987     -0.004337
  H      -8.895624     -4.963626      5.552577
  H      -8.231774     -6.453961      4.847095
  H      -7.369086     -5.642429      6.177727
  H      -6.945247     -3.668842      4.736347
  H      -7.315262     -3.884977      2.249362
  H      -8.433924     -5.230269      2.571093
  H     -10.692881     -4.774288      3.441190
  H     -12.438228     -3.119568      4.035123
  H     -11.952322      0.564454      3.901376
  H     -13.158259     -0.758382      4.043765
  H      -9.530030      0.046398      3.769001
  H      -7.786831     -1.610161      3.165909
  H      -0.314549     -3.848485      7.417172
  H      -0.042710     -4.142051      5.682671
  H      -0.350747     -5.506520      6.781394
  H      -2.302405     -3.216356      6.180719
  H      -3.974514     -4.254093      7.413359
  H      -2.527942     -4.251573      8.451052
  H      -1.420671     -6.448244      9.005714
  H      -1.627073     -8.916876      9.120333
  H      -4.533931    -10.830540      7.849431
  H      -3.011575    -10.915266      8.797018
  H      -5.141109     -8.738092      6.637861
  H      -4.916509     -6.267694      6.500994
  N      -4.692796     -2.390112      5.001183
  H      -5.146340     -2.516735      5.911807
  H      -5.345796     -1.836353      4.437661
  H      -3.888223     -1.778110      5.167561
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5677968-bBf4/orca E -7150.677906394204
  N      -3.550069     -3.494959      2.169331
  C      -3.126530     -4.407691      1.090192
  C      -2.653524     -5.725886      1.690801
  N      -3.542181     -6.137009      2.813545
  C      -4.812372     -6.740057      2.327037
  C      -5.910493     -6.585325      3.376007
  N      -5.873023     -5.226741      3.921000
  Mo     -4.083786     -4.339137      3.886704
  N      -2.599212     -4.948714      5.080234
  C      -1.930131     -6.193798      4.692277
  C      -2.847978     -7.012544      3.792238
  H      -1.682301     -6.826827      5.562157
  H      -0.967799     -5.994844      4.174372
  H      -3.626225     -7.476610      4.411493
  H      -2.286926     -7.815568      3.276717
  H      -6.873538     -6.816679      2.883933
  H      -5.789597     -7.348986      4.171863
  H      -5.101071     -6.182357      1.425051
  H      -4.654044     -7.798689      2.047863
  H      -2.285086     -4.000166      0.503096
  H      -3.946800     -4.589691      0.364792
  H      -1.653245     -5.579737      2.119704
  H      -2.590987     -6.521396      0.924194
  C      -3.808337     -1.717889      0.393834
  C      -3.473436     -2.069075      1.848640
  C      -2.120762     -1.438484      2.313751
  C      -0.892585     -2.074073      1.734486
  C      -0.282409     -3.159250      2.386477
  C       0.819989     -3.802701      1.829479
  C       1.353166     -3.377322      0.604257
  C       2.537206     -4.059772      0.011273
  Cl      4.115139     -3.303723      0.576495
  C       0.759938     -2.282491     -0.041762
  C      -0.343774     -1.641603      0.516460
  C      -7.964202     -5.474438      5.269340
  C      -7.165466     -4.640605      4.260873
  C      -8.014865     -4.305193      2.992473
  C      -9.107408     -3.319595      3.279074
  C     -10.432240     -3.717800      3.519622
  C     -11.415011     -2.787868      3.851879
  C     -11.106636     -1.422527      3.952727
  C     -12.151273     -0.429931      4.319370
  Cl    -12.231523     -0.163196      6.145437
  C      -9.785508     -1.016148      3.707173
  C      -8.807321     -1.948447      3.376304
  C      -0.620309     -4.464206      6.555775
  C      -2.122693     -4.298721      6.298546
  C      -2.976849     -4.700702      7.549204
  C      -3.141812     -6.180580      7.725834
  C      -2.233269     -6.945580      8.473014
  C      -2.350960     -8.333127      8.542829
  C      -3.389437     -8.995047      7.873129
  C      -3.497984    -10.480944      7.914670
  Cl     -2.650877    -11.253007      6.478924
  C      -4.319473     -8.232142      7.153417
  C      -4.198439     -6.846903      7.082083
  H      -4.777710     -2.153250      0.110818
  H      -3.874279     -0.626493      0.272100
  H      -3.051085     -2.086638     -0.311883
  H      -4.235264     -1.566532      2.471454
  H      -2.138781     -0.361003      2.079583
  H      -2.090363     -1.545387      3.410258
  H      -0.698988     -3.506741      3.334640
  H       1.280188     -4.645317      2.352076
  H       2.561744     -3.978776     -1.080738
  H       2.606210     -5.111019      0.311031
  H       1.174142     -1.930348     -0.989583
  H      -0.791906     -0.790267     -0.001018
  H      -8.896299     -4.964962      5.553222
  H      -8.232063     -6.455480      4.848536
  H      -7.369693     -5.643185      6.178894
  H      -6.945553     -3.670329      4.736712
  H      -7.317014     -3.887404      2.249607
  H      -8.435656     -5.232331      2.572870
  H     -10.694827     -4.775443      3.439554
  H     -12.439898     -3.120557      4.033558
  H     -11.951406      0.563693      3.904493
  H     -13.158684     -0.758278      4.042840
  H      -9.529996      0.044400      3.772917
  H      -7.787081     -1.612332      3.169939
  H      -0.312279     -3.847066      7.412294
  H      -0.041158     -4.142708      5.678078
  H      -0.349900     -5.505792      6.778352
  H      -2.300224     -3.214933      6.176270
  H      -3.972433     -4.251013      7.410331
  H      -2.525392     -4.248455      8.447490
  H      -1.419538     -6.445750      9.003621
  H      -1.627221     -8.914205      9.119254
  H      -4.535075    -10.827019      7.848519
  H      -3.013274    -10.912125      8.797017
  H      -5.141638     -8.734644      6.637344
  H      -4.915487     -6.264428      6.498981
  N      -4.694061     -2.390034      4.999821
  H      -5.150901     -2.516205      5.908857
  H      -5.342674     -1.831733      4.435640
  H      -3.887111     -1.782201      5.170065
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5677968-bBf4/orca E -7150.677907055150
  N      -3.551090     -3.494166      2.169095
  C      -3.128090     -4.406783      1.089600
  C      -2.654825     -5.725127      1.689728
  N      -3.542896     -6.136852      2.812752
  C      -4.812970     -6.740467      2.326744
  C      -5.910696     -6.586542      3.376297
  N      -5.873507     -5.228116      3.921470
  Mo     -4.084806     -4.339205      3.886028
  N      -2.598866     -4.948149      5.078133
  C      -1.929731     -6.193362      4.690360
  C      -2.847758     -7.012396      3.790822
  H      -1.681653     -6.826121      5.560358
  H      -0.967525     -5.994495      4.172179
  H      -3.625529     -7.476667      4.410537
  H      -2.286769     -7.815184      3.274870
  H      -6.873880     -6.818095      2.884622
  H      -5.789148     -7.350346      4.171915
  H      -5.102360     -6.182814      1.424954
  H      -4.654180     -7.799003      2.047439
  H      -2.286959     -3.999313      0.502016
  H      -3.948815     -4.588611      0.364667
  H      -1.654464     -5.578843      2.118397
  H      -2.592303     -6.520439      0.922924
  C      -3.806587     -1.715737      0.394554
  C      -3.472913     -2.068126      1.849352
  C      -2.119942     -1.438919      2.315548
  C      -0.891986     -2.074904      1.736325
  C      -0.282926     -3.160982      2.387803
  C       0.819433     -3.804691      1.830971
  C       1.353590     -3.378652      0.606412
  C       2.537664     -4.061263      0.013667
  Cl      4.115563     -3.305947      0.580029
  C       0.761356     -2.283015     -0.039156
  C      -0.342281     -1.641866      0.518898
  C      -7.963775     -5.475124      5.271185
  C      -7.165678     -4.641818      4.261670
  C      -8.016241     -4.307543      2.993805
  C      -9.108544     -3.321617      3.280289
  C     -10.433604     -3.719343      3.520265
  C     -11.416178     -2.789025      3.852105
  C     -11.107282     -1.423824      3.953066
  C     -12.151661     -0.430750      4.319255
  Cl    -12.233892     -0.165511      6.145448
  C      -9.785907     -1.017908      3.708128
  C      -8.807930     -1.950607      3.377694
  C      -0.618640     -4.464136      6.552512
  C      -2.121061     -4.297884      6.295853
  C      -2.974778     -4.698863      7.547081
  C      -3.140767     -6.178560      7.724218
  C      -2.232697     -6.944039      8.471561
  C      -2.351424     -8.331457      8.541786
  C      -3.390481     -8.992853      7.872418
  C      -3.500035    -10.478655      7.914284
  Cl     -2.651935    -11.251552      6.479500
  C      -4.320037     -8.229494      7.152571
  C      -4.197958     -6.844343      7.080841
  H      -4.776351     -2.149769      0.110815
  H      -3.871013     -0.624223      0.273117
  H      -3.049380     -2.085206     -0.310829
  H      -4.234602     -1.565279      2.472059
  H      -2.137174     -0.361235      2.082244
  H      -2.090136     -1.546617      3.411991
  H      -0.700327     -3.508948      3.335435
  H       1.278796     -4.648016      2.353157
  H       2.562791     -3.979795     -1.078295
  H       2.606156     -5.112662      0.313005
  H       1.176305     -1.930429     -0.986488
  H      -0.789611     -0.789880      0.001804
  H      -8.896025     -4.965824      5.554891
  H      -8.231345     -6.456594      4.851163
  H      -7.368951     -5.642984      6.180692
  H      -6.945423     -3.671249      4.736730
  H      -7.319265     -3.890707      2.249572
  H      -8.437606     -5.235132      2.575755
  H     -10.696563     -4.776883      3.440087
  H     -12.441247     -3.121370      4.033368
  H     -11.950448      0.563017      3.905366
  H     -13.158992     -0.758031      4.041169
  H      -9.529993      0.042534      3.773969
  H      -7.787481     -1.614800      3.171908
  H      -0.309920     -3.846695      7.408562
  H      -0.039532     -4.143506      5.674474
  H      -0.348875     -5.505776      6.775618
  H      -2.298018     -3.214019      6.173172
  H      -3.970083     -4.248445      7.408513
  H      -2.522478     -4.246730      8.445001
  H      -1.418504     -6.444687      9.001912
  H      -1.627992     -8.912901      9.118233
  H      -4.537287    -10.824039      7.847095
  H      -3.016501    -10.909987      8.797201
  H      -5.142704     -8.731563      6.636879
  H      -4.914567     -6.261541      6.497504
  N      -4.695109     -2.389807      4.998605
  H      -5.156443     -2.515749      5.905398
  H      -5.338580     -1.827072      4.432892
  H      -3.886131     -1.786094      5.173919
