76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668080-ClHz/orca E -6312.824331406550
  N      -2.971111     -3.498495      2.544931
  C      -2.371185     -4.241191      1.439095
  C      -1.909243     -5.599039      1.948585
  N      -2.958741     -6.185001      2.813664
  C      -4.066987     -6.708783      1.972546
  C      -5.396033     -6.276629      2.593561
  N      -5.230756     -4.943870      3.136548
  Mo     -3.588246     -4.560643      4.110640
  N      -2.283719     -5.593451      5.230010
  C      -1.498199     -6.692086      4.693097
  C      -2.370681     -7.294971      3.595876
  H      -1.300149     -7.442492      5.467196
  H      -0.528948     -6.355233      4.302285
  H      -3.191478     -7.850679      4.065245
  H      -1.796279     -7.968558      2.949882
  H      -6.196552     -6.325672      1.851077
  H      -5.668204     -6.937290      3.432623
  H      -4.002257     -6.285852      0.968940
  H      -4.013430     -7.797128      1.888480
  H      -1.507213     -3.704178      1.033164
  H      -3.112463     -4.356186      0.637650
  H      -0.998016     -5.460181      2.537381
  H      -1.682534     -6.265627      1.109111
  C      -3.271806     -2.206898      2.278943
  C      -3.138587     -1.640008      0.990218
  C      -3.356659     -0.307219      0.708617
  C      -3.233503      0.103980     -0.703405
  O      -2.781209     -0.614251     -1.565989
  C      -3.721332      0.593210      1.753412
  C      -3.889369      2.038856      1.582512
  O      -3.631999      2.692658      0.598551
  C      -3.907283      0.063536      3.011134
  C      -3.726209     -1.304087      3.313987
  C      -4.013144     -1.728278      4.621427
  O      -4.022477     -2.948585      4.972615
  C      -6.246446     -4.031946      2.990631
  C      -6.757997     -3.418595      4.145767
  C      -7.810512     -2.515851      4.128320
  C      -8.214090     -1.933755      5.422115
  O      -8.881584     -0.943933      5.590315
  C      -8.429338     -2.204360      2.893837
  C      -9.599414     -1.321274      2.761257
  O     -10.052605     -0.972519      1.694570
  C      -7.928696     -2.799235      1.742592
  C      -6.847654     -3.676896      1.744851
  C      -6.289101     -4.037403      0.443779
  O      -5.221176     -4.577528      0.259862
  C      -2.052977     -5.247344      6.528611
  C      -0.778228     -5.304588      7.107459
  C      -0.538967     -4.924951      8.421897
  C       0.858843     -5.001958      8.891020
  O       1.802402     -5.075769      8.137359
  C      -1.617354     -4.525211      9.250244
  C      -1.455918     -4.065168     10.634164
  O      -0.418662     -3.774601     11.182493
  C      -2.900844     -4.565074      8.721107
  C      -3.146981     -4.905557      7.386447
  C      -4.474905     -5.090573      6.895390
  O      -4.738956     -5.246314      5.682732
  H      -2.873677     -2.247474      0.139514
  H      -3.596980      1.113781     -0.935799
  H      -4.281794      2.534259      2.490657
  H      -4.209472      0.716972      3.816345
  H      -4.288957     -0.984555      5.373049
  H      -6.340298     -3.707972      5.102808
  H      -7.808927     -2.489396      6.288692
  H     -10.058689     -0.994760      3.705210
  H      -8.401849     -2.538473      0.805783
  H      -6.907296     -3.707562     -0.407051
  H       0.076756     -5.617423      6.526668
  H       0.996495     -4.996856      9.980776
  H      -2.416186     -3.979728     11.175801
  H      -3.740167     -4.315166      9.352944
  H      -5.294519     -5.140829      7.620472
  N      -1.805258     -3.470676      4.522738
  H      -0.952270     -2.949231      4.719888
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668080-ClHz/orca E -6312.850374979072
  N      -2.964557     -3.462396      2.521955
  C      -2.356149     -4.226383      1.422693
  C      -1.876278     -5.577684      1.941239
  N      -2.921188     -6.182811      2.819385
  C      -4.044577     -6.717056      1.985458
  C      -5.378661     -6.290534      2.607601
  N      -5.226541     -4.938535      3.142064
  Mo     -3.565530     -4.545051      4.121773
  N      -2.258863     -5.595124      5.262447
  C      -1.469486     -6.694918      4.715404
  C      -2.327129     -7.293564      3.612740
  H      -1.276733     -7.449404      5.489838
  H      -0.495281     -6.350858      4.337005
  H      -3.150611     -7.852216      4.076985
  H      -1.749936     -7.967792      2.964131
  H      -6.179725     -6.353221      1.861984
  H      -5.648378     -6.950984      3.450660
  H      -3.984388     -6.296012      0.979746
  H      -3.979256     -7.809284      1.907258
  H      -1.496586     -3.683248      1.007578
  H      -3.099146     -4.357726      0.623867
  H      -0.964197     -5.427952      2.528560
  H      -1.646176     -6.249073      1.101984
  C      -3.280477     -2.168051      2.249986
  C      -3.152322     -1.615656      0.951361
  C      -3.386923     -0.285503      0.656533
  C      -3.273573      0.106867     -0.774691
  O      -2.811007     -0.632545     -1.627228
  C      -3.761047      0.623821      1.700867
  C      -3.948809      2.075647      1.536851
  O      -3.698347      2.740004      0.547600
  C      -3.939658      0.103356      2.967946
  C      -3.742828     -1.261031      3.281482
  C      -4.019645     -1.675424      4.596848
  O      -4.018306     -2.900185      4.967093
  C      -6.259813     -4.019168      2.980543
  C      -6.773877     -3.395533      4.133786
  C      -7.828174     -2.486861      4.112365
  C      -8.209265     -1.899726      5.420508
  O      -8.871115     -0.897846      5.598002
  C      -8.455496     -2.180405      2.877769
  C      -9.636060     -1.292570      2.734688
  O     -10.083709     -0.959673      1.651088
  C      -7.957197     -2.788765      1.727713
  C      -6.873563     -3.669626      1.730190
  C      -6.349471     -4.029103      0.405034
  O      -5.287101     -4.583772      0.179275
  C      -2.036260     -5.264769      6.579311
  C      -0.760022     -5.348838      7.159960
  C      -0.520855     -4.988323      8.480916
  C       0.887872     -5.096441      8.953125
  O       1.831200     -5.177897      8.186776
  C      -1.604245     -4.582195      9.315956
  C      -1.456313     -4.133629     10.713605
  O      -0.414229     -3.854230     11.276044
  C      -2.887756     -4.596831      8.783474
  C      -3.133072     -4.916766      7.440110
  C      -4.459440     -5.075642      6.946502
  O      -4.723658     -5.222657      5.718839
  H      -2.880880     -2.237067      0.102149
  H      -3.652233      1.112821     -1.029497
  H      -4.347707      2.566366      2.456794
  H      -4.249125      0.768088      3.775102
  H      -4.298167     -0.926821      5.347235
  H      -6.353736     -3.676659      5.095849
  H      -7.788976     -2.462342      6.288476
  H     -10.106081     -0.954538      3.676641
  H      -8.437503     -2.535104      0.781802
  H      -6.999634     -3.693311     -0.432186
  H       0.098077     -5.665866      6.570391
  H       1.030151     -5.117924     10.048782
  H      -2.430430     -4.041454     11.249355
  H      -3.733032     -4.340153      9.422360
  H      -5.286683     -5.127702      7.669718
  N      -1.743812     -3.523613      4.483964
  H      -0.846543     -3.058743      4.669405
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668080-ClHz/orca E -6312.867041690622
  N      -2.978336     -3.415812      2.512844
  C      -2.378280     -4.200358      1.416327
  C      -1.875238     -5.543988      1.934627
  N      -2.902037     -6.168343      2.831565
  C      -4.045135     -6.703277      2.011162
  C      -5.377445     -6.286082      2.643688
  N      -5.233974     -4.922977      3.173333
  Mo     -3.547726     -4.527534      4.153707
  N      -2.229815     -5.600797      5.306755
  C      -1.444265     -6.696797      4.731677
  C      -2.297507     -7.281652      3.624679
  H      -1.251401     -7.460567      5.498276
  H      -0.469352     -6.343200      4.360906
  H      -3.121633     -7.844198      4.084429
  H      -1.725152     -7.951186      2.964331
  H      -6.179657     -6.354261      1.896920
  H      -5.644065     -6.948155      3.486951
  H      -3.994577     -6.275323      1.006019
  H      -3.969930     -7.796430      1.930778
  H      -1.528413     -3.653028      0.983224
  H      -3.134156     -4.344930      0.629344
  H      -0.956975     -5.388446      2.511781
  H      -1.654435     -6.216887      1.091818
  C      -3.306060     -2.123939      2.239861
  C      -3.193120     -1.588864      0.930756
  C      -3.442775     -0.262627      0.626845
  C      -3.353102      0.117780     -0.817943
  O      -2.894816     -0.638375     -1.664980
  C      -3.811822      0.654221      1.669411
  C      -4.014890      2.107361      1.500827
  O      -3.781382      2.763494      0.496113
  C      -3.972232      0.147992      2.947352
  C      -3.762053     -1.213396      3.271019
  C      -4.018049     -1.616208      4.594467
  O      -4.008539     -2.840860      4.984867
  C      -6.275616     -4.004104      2.988265
  C      -6.810937     -3.361405      4.120629
  C      -7.865796     -2.448835      4.056967
  C      -8.261592     -1.838061      5.355582
  O      -8.926502     -0.827609      5.501330
  C      -8.469478     -2.162460      2.806520
  C      -9.651108     -1.269808      2.621755
  O     -10.066769     -0.961981      1.513424
  C      -7.947736     -2.796392      1.676899
  C      -6.864075     -3.680109      1.721090
  C      -6.321228     -4.067070      0.404424
  O      -5.255099     -4.635926      0.200566
  C      -2.006726     -5.291750      6.636509
  C      -0.726292     -5.406315      7.207861
  C      -0.477873     -5.068550      8.532499
  C       0.938151     -5.207987      9.002177
  O       1.875546     -5.294308      8.222009
  C      -1.555298     -4.655939      9.379827
  C      -1.400677     -4.226081     10.787189
  O      -0.345364     -3.973851     11.347641
  C      -2.841447     -4.638106      8.855545
  C      -3.098974     -4.934365      7.504980
  C      -4.427362     -5.057920      7.020858
  O      -4.703290     -5.193107      5.782741
  H      -2.926356     -2.223217      0.084971
  H      -3.741780      1.120501     -1.083990
  H      -4.407496      2.603687      2.425269
  H      -4.277937      0.823622      3.753037
  H      -4.288829     -0.863977      5.345758
  H      -6.408833     -3.623632      5.098169
  H      -7.854218     -2.388635      6.242575
  H     -10.145021     -0.907904      3.545897
  H      -8.407688     -2.561905      0.711437
  H      -6.960756     -3.742292     -0.450698
  H       0.126128     -5.726983      6.605436
  H       1.087791     -5.247152     10.099449
  H      -2.375074     -4.123231     11.328794
  H      -3.681387     -4.373385      9.505873
  H      -5.256385     -5.105852      7.744015
  N      -1.708876     -3.581610      4.443133
  H      -0.769648     -3.194158      4.608773
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668080-ClHz/orca E -6312.879314726572
  N      -2.978493     -3.375569      2.488946
  C      -2.369629     -4.176824      1.407042
  C      -1.849567     -5.508954      1.932909
  N      -2.864863     -6.150912      2.834456
  C      -4.014244     -6.693401      2.020144
  C      -5.351134     -6.287505      2.649354
  N      -5.228172     -4.915229      3.170314
  Mo     -3.528965     -4.512349      4.165376
  N      -2.209323     -5.598837      5.346371
  C      -1.416969     -6.683229      4.752007
  C      -2.254367     -7.260016      3.633011
  H      -1.226745     -7.454396      5.512095
  H      -0.440901     -6.315678      4.397268
  H      -3.081013     -7.829788      4.079568
  H      -1.676963     -7.921830      2.968658
  H      -6.148592     -6.368410      1.897997
  H      -5.615819     -6.948481      3.493530
  H      -3.965489     -6.264307      1.016574
  H      -3.924456     -7.786243      1.943368
  H      -1.525053     -3.625349      0.967072
  H      -3.124808     -4.337492      0.623178
  H      -0.933862     -5.345393      2.512106
  H      -1.625663     -6.183161      1.091207
  C      -3.316047     -2.092003      2.207819
  C      -3.201790     -1.573263      0.890605
  C      -3.466346     -0.253406      0.574222
  C      -3.381789      0.114815     -0.878664
  O      -2.914267     -0.651608     -1.712353
  C      -3.847592      0.669296      1.607038
  C      -4.066263      2.120009      1.425350
  O      -3.835282      2.763684      0.410587
  C      -4.005954      0.178169      2.891891
  C      -3.782578     -1.178560      3.230184
  C      -4.034017     -1.567712      4.557485
  O      -4.016068     -2.785184      4.971771
  C      -6.276531     -4.000127      2.975176
  C      -6.796032     -3.359491      4.113678
  C      -7.850531     -2.442955      4.060997
  C      -8.220799     -1.830113      5.368879
  O      -8.880296     -0.815476      5.518644
  C      -8.470489     -2.154116      2.822199
  C      -9.655415     -1.255623      2.653968
  O     -10.078237     -0.951543      1.546652
  C      -7.965577     -2.790161      1.685319
  C      -6.881581     -3.676287      1.714402
  C      -6.381742     -4.056336      0.376184
  O      -5.328186     -4.631839      0.126747
  C      -2.001516     -5.308862      6.683349
  C      -0.724901     -5.448793      7.260098
  C      -0.482090     -5.129625      8.588978
  C       0.930869     -5.297048      9.070550
  O       1.869334     -5.392071      8.290899
  C      -1.561845     -4.709967      9.433078
  C      -1.414400     -4.294526     10.847264
  O      -0.356150     -4.064782     11.414316
  C      -2.843164     -4.663122      8.902051
  C      -3.098153     -4.940343      7.543480
  C      -4.421977     -5.030516      7.054841
  O      -4.696489     -5.158942      5.808723
  H      -2.926466     -2.217547      0.054509
  H      -3.779981      1.110139     -1.158938
  H      -4.464871      2.623399      2.343888
  H      -4.320246      0.862100      3.688501
  H      -4.308631     -0.810703      5.303163
  H      -6.378595     -3.621215      5.086873
  H      -7.800018     -2.379569      6.250758
  H     -10.139688     -0.891267      3.582464
  H      -8.437951     -2.556126      0.724793
  H      -7.048538     -3.720876     -0.454307
  H       0.126976     -5.772904      6.657534
  H       1.073601     -5.352644     10.168223
  H      -2.391462     -4.178264     11.382408
  H      -3.682610     -4.389506      9.550986
  H      -5.260231     -5.069846      7.766860
  N      -1.702203     -3.633885      4.389955
  H      -0.730357     -3.335320      4.542295
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668080-ClHz/orca E -6312.892263236974
  N      -2.985881     -3.335268      2.472012
  C      -2.381155     -4.151379      1.399508
  C      -1.841163     -5.470357      1.931593
  N      -2.837889     -6.124484      2.845332
  C      -3.994664     -6.670696      2.040700
  C      -5.329860     -6.276232      2.673384
  N      -5.224384     -4.899931      3.189057
  Mo     -3.507819     -4.488591      4.190372
  N      -2.191334     -5.603886      5.394432
  C      -1.399745     -6.675371      4.776493
  C      -2.224411     -7.233859      3.644622
  H      -1.213260     -7.458414      5.525123
  H      -0.421409     -6.296948      4.435303
  H      -3.054208     -7.808622      4.079440
  H      -1.646637     -7.888327      2.973209
  H      -6.124833     -6.365507      1.919959
  H      -5.590622     -6.938524      3.517242
  H      -3.951982     -6.238076      1.038472
  H      -3.893708     -7.762595      1.963905
  H      -1.545277     -3.598691      0.943606
  H      -3.142924     -4.328362      0.625278
  H      -0.922604     -5.299518      2.503996
  H      -1.622709     -6.147458      1.090266
  C      -3.332694     -2.061278      2.188701
  C      -3.229725     -1.554469      0.863666
  C      -3.509780     -0.240953      0.540851
  C      -3.443685      0.117150     -0.918604
  O      -2.976856     -0.655422     -1.745794
  C      -3.891846      0.685764      1.569718
  C      -4.125045      2.133666      1.378806
  O      -3.905684      2.766628      0.355020
  C      -4.036710      0.207260      2.860582
  C      -3.798890     -1.145330      3.209775
  C      -4.040519     -1.519306      4.543112
  O      -4.015397     -2.725543      4.982784
  C      -6.276245     -3.993241      2.977596
  C      -6.802273     -3.345473      4.107756
  C      -7.856500     -2.428501      4.036337
  C      -8.231025     -1.801830      5.337557
  O      -8.889403     -0.784108      5.468872
  C      -8.467384     -2.150006      2.792020
  C      -9.651912     -1.250844      2.606773
  O     -10.061397     -0.960224      1.491440
  C      -7.955390     -2.797440      1.664516
  C      -6.871395     -3.684288      1.710691
  C      -6.370174     -4.077935      0.376215
  O      -5.320388     -4.662102      0.131592
  C      -1.988879     -5.335472      6.727681
  C      -0.715618     -5.517573      7.305801
  C      -0.467870     -5.213584      8.634837
  C       0.939859     -5.425709      9.119910
  O       1.874169     -5.544420      8.338940
  C      -1.539454     -4.767405      9.480452
  C      -1.383560     -4.362569     10.896882
  O      -0.317719     -4.168879     11.463344
  C      -2.816278     -4.676632      8.950198
  C      -3.079376     -4.936279      7.585959
  C      -4.398546     -4.983192      7.101502
  O      -4.681431     -5.109393      5.852183
  H      -2.955585     -2.205951      0.033115
  H      -3.853505      1.105357     -1.205673
  H      -4.520878      2.642603      2.295130
  H      -4.351799      0.897369      3.651613
  H      -4.317844     -0.754833      5.280892
  H      -6.389430     -3.597387      5.085786
  H      -7.815372     -2.341043      6.227894
  H     -10.145232     -0.877154      3.526409
  H      -8.420026     -2.573527      0.697851
  H      -7.035195     -3.747973     -0.457841
  H       0.127810     -5.859907      6.701587
  H       1.079201     -5.494160     10.217037
  H      -2.356960     -4.217913     11.431470
  H      -3.646967     -4.380584      9.600823
  H      -5.241205     -5.006679      7.808244
  N      -1.724069     -3.657963      4.321238
  H      -0.729695     -3.436037      4.442371
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668080-ClHz/orca E -6312.904318546900
  N      -2.986411     -3.301481      2.450343
  C      -2.385499     -4.129078      1.388391
  C      -1.830279     -5.435704      1.931510
  N      -2.811154     -6.095224      2.855597
  C      -3.970603     -6.644477      2.057534
  C      -5.302965     -6.256957      2.690614
  N      -5.214104     -4.879612      3.200938
  Mo     -3.483391     -4.459466      4.211855
  N      -2.176392     -5.614760      5.440403
  C      -1.388885     -6.673211      4.801801
  C      -2.200782     -7.206938      3.655453
  H      -1.208935     -7.470901      5.535902
  H      -0.406044     -6.289502      4.472695
  H      -3.036071     -7.783630      4.077329
  H      -1.623373     -7.855511      2.978521
  H      -6.095265     -6.354079      1.935502
  H      -5.560584     -6.919914      3.534614
  H      -3.931303     -6.211084      1.055810
  H      -3.862077     -7.735282      1.981920
  H      -1.556697     -3.578516      0.917034
  H      -3.150984     -4.322512      0.622143
  H      -0.908692     -5.259551      2.497696
  H      -1.616677     -6.117061      1.092395
  C      -3.341818     -2.039082      2.168159
  C      -3.251237     -1.537737      0.837069
  C      -3.547402     -0.231503      0.511531
  C      -3.500174      0.119097     -0.951400
  O      -3.034649     -0.653226     -1.775445
  C      -3.930720      0.697121      1.538229
  C      -4.178076      2.140576      1.337645
  O      -3.971459      2.763813      0.307451
  C      -4.061665      0.227965      2.832163
  C      -3.808973     -1.120817      3.190965
  C      -4.043514     -1.476628      4.531220
  O      -4.012979     -2.666042      5.001375
  C      -6.268804     -3.985850      2.980614
  C      -6.799999     -3.331877      4.104998
  C      -7.856704     -2.419876      4.020711
  C      -8.235399     -1.779823      5.313306
  O      -8.896340     -0.763914      5.429504
  C      -8.464885     -2.155026      2.772631
  C      -9.651294     -1.262227      2.575988
  O     -10.056965     -0.983211      1.458282
  C      -7.948151     -2.810481      1.653122
  C      -6.860279     -3.692660      1.710691
  C      -6.356558     -4.098894      0.382604
  O      -5.307396     -4.683272      0.144220
  C      -1.980345     -5.365132      6.758690
  C      -0.713329     -5.591971      7.346770
  C      -0.463657     -5.297235      8.673897
  C       0.932910     -5.558666      9.167245
  O       1.864728     -5.708936      8.392480
  C      -1.523946     -4.813749      9.516612
  C      -1.355628     -4.414517     10.931136
  O      -0.284298     -4.260988     11.496872
  C      -2.792038     -4.676039      8.983041
  C      -3.060665     -4.924254      7.614611
  C      -4.373762     -4.925322      7.131911
  O      -4.666553     -5.053275      5.886205
  H      -2.978560     -2.192516      0.010223
  H      -3.922240      1.100491     -1.240363
  H      -4.571513      2.653939      2.250941
  H      -4.377852      0.921260      3.618206
  H      -4.324532     -0.699050      5.254641
  H      -6.387241     -3.572390      5.085279
  H      -7.820256     -2.305872      6.210273
  H     -10.148427     -0.882442      3.490074
  H      -8.410047     -2.597921      0.683940
  H      -7.020249     -3.777473     -0.454560
  H       0.120950     -5.960214      6.747523
  H       1.063008     -5.633331     10.264282
  H      -2.322394     -4.233410     11.464237
  H      -3.612540     -4.350399      9.630568
  H      -5.219808     -4.924405      7.834534
  N      -1.772831     -3.660671      4.260221
  H      -0.766523     -3.493296      4.347801
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668080-ClHz/orca E -6312.913190474470
  N      -2.992250     -3.284194      2.425723
  C      -2.394236     -4.115767      1.371225
  C      -1.818270     -5.406577      1.928375
  N      -2.784405     -6.065824      2.862742
  C      -3.944104     -6.616845      2.068375
  C      -5.272260     -6.235536      2.703299
  N      -5.196452     -4.860722      3.212161
  Mo     -3.455076     -4.430751      4.232999
  N      -2.162087     -5.629263      5.477983
  C      -1.369437     -6.665177      4.816287
  C      -2.173748     -7.179762      3.656869
  H      -1.186248     -7.480110      5.530122
  H      -0.386526     -6.270151      4.496280
  H      -3.011102     -7.763027      4.065355
  H      -1.593693     -7.819558      2.974473
  H      -6.063587     -6.338473      1.948105
  H      -5.525679     -6.902071      3.546178
  H      -3.907975     -6.181714      1.067617
  H      -3.830954     -7.706463      1.990394
  H      -1.576290     -3.565349      0.881125
  H      -3.163037     -4.330228      0.614521
  H      -0.892747     -5.221830      2.485937
  H      -1.607052     -6.093553      1.093566
  C      -3.358297     -2.030456      2.145993
  C      -3.282336     -1.528632      0.811017
  C      -3.597740     -0.229650      0.483802
  C      -3.572123      0.114602     -0.980973
  O      -3.107354     -0.652386     -1.806905
  C      -3.983621      0.699220      1.509417
  C      -4.247034      2.137240      1.300026
  O      -4.055367      2.755093      0.265501
  C      -4.097734      0.234482      2.804591
  C      -3.826496     -1.109701      3.170817
  C      -4.052050     -1.447135      4.518412
  O      -4.013234     -2.617744      5.022448
  C      -6.251049     -3.978784      2.985716
  C      -6.785195     -3.312923      4.104146
  C      -7.840616     -2.402901      4.009820
  C      -8.219507     -1.744782      5.291400
  O      -8.878586     -0.727943      5.395068
  C      -8.447881     -2.151307      2.757593
  C      -9.631793     -1.262151      2.551109
  O     -10.039378     -0.991196      1.433372
  C      -7.930891     -2.817719      1.646348
  C      -6.842411     -3.698681      1.713111
  C      -6.337261     -4.121602      0.393461
  O      -5.290708     -4.711172      0.163123
  C      -1.972952     -5.397151      6.783602
  C      -0.717231     -5.670840      7.391437
  C      -0.469097     -5.382551      8.717232
  C       0.910795     -5.698121      9.223831
  O       1.843145     -5.885370      8.461444
  C      -1.515616     -4.855980      9.552194
  C      -1.336406     -4.459203     10.963487
  O      -0.263801     -4.347536     11.534214
  C      -2.770366     -4.669085      9.007178
  C      -3.038361     -4.908522      7.636084
  C      -4.346828     -4.863997      7.149090
  O      -4.648963     -4.994676      5.910921
  H      -3.011249     -2.184307     -0.014276
  H      -4.010047      1.088886     -1.267511
  H      -4.638403      2.652529      2.211707
  H      -4.415490      0.927604      3.588199
  H      -4.338399     -0.652317      5.221792
  H      -6.371628     -3.541431      5.086015
  H      -7.803913     -2.257414      6.194601
  H     -10.128179     -0.875299      3.461903
  H      -8.391672     -2.615187      0.675888
  H      -6.998096     -3.807386     -0.447548
  H       0.108489     -6.069707      6.802631
  H       1.025381     -5.777432     10.321547
  H      -2.296246     -4.235877     11.490764
  H      -3.581850     -4.309533      9.645784
  H      -5.194500     -4.831413      7.849336
  N      -1.811507     -3.650866      4.235005
  H      -0.801381     -3.504457      4.294248
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668080-ClHz/orca E -6312.920853766912
  N      -2.999256     -3.277742      2.397397
  C      -2.397579     -4.107017      1.348655
  C      -1.796096     -5.378980      1.921393
  N      -2.751298     -6.036473      2.864000
  C      -3.910180     -6.591036      2.071210
  C      -5.235932     -6.217718      2.709198
  N      -5.171518     -4.845341      3.217739
  Mo     -3.422552     -4.402837      4.248311
  N      -2.151680     -5.642377      5.504672
  C      -1.342489     -6.648974      4.822646
  C      -2.137963     -7.152434      3.650082
  H      -1.149479     -7.480871      5.514222
  H      -0.363377     -6.234870      4.514207
  H      -2.974092     -7.747187      4.043794
  H      -1.549759     -7.781270      2.964695
  H      -6.027992     -6.327881      1.955849
  H      -5.482804     -6.889018      3.550986
  H      -3.877719     -6.154874      1.071540
  H      -3.791872     -7.679649      1.990143
  H      -1.592805     -3.552391      0.841466
  H      -3.166575     -4.345804      0.599954
  H      -0.868485     -5.180681      2.471310
  H      -1.581170     -6.072525      1.093082
  C      -3.377158     -2.030020      2.117435
  C      -3.312952     -1.528203      0.779366
  C      -3.647356     -0.236085      0.447427
  C      -3.638722      0.100746     -1.019260
  O      -3.169710     -0.660502     -1.847057
  C      -4.040130      0.693850      1.469817
  C      -4.320136      2.126308      1.251326
  O      -4.140808      2.740768      0.212812
  C      -4.140028      0.232556      2.766340
  C      -3.849174     -1.105785      3.140152
  C      -4.066813     -1.426143      4.493783
  O      -4.016186     -2.579924      5.030194
  C      -6.227647     -3.972888      2.989417
  C      -6.756116     -3.295321      4.106695
  C      -7.809473     -2.385072      4.015203
  C      -8.174778     -1.711877      5.291380
  O      -8.829872     -0.692449      5.393406
  C      -8.426975     -2.142097      2.765002
  C      -9.608739     -1.253850      2.561799
  O     -10.028569     -0.985988      1.447583
  C      -7.920497     -2.818299      1.656027
  C      -6.832474     -3.700226      1.718808
  C      -6.344092     -4.134969      0.398663
  O      -5.303813     -4.731458      0.158050
  C      -1.971298     -5.426829      6.807205
  C      -0.732968     -5.748052      7.439183
  C      -0.490720     -5.466130      8.765705
  C       0.868426     -5.837395      9.290123
  O       1.804173     -6.061057      8.543022
  C      -1.523839     -4.896325      9.588971
  C      -1.340772     -4.501360     10.998466
  O      -0.271225     -4.431698     11.581324
  C      -2.761541     -4.660620      9.025789
  C      -3.021317     -4.891507      7.652423
  C      -4.324648     -4.803925      7.154396
  O      -4.630933     -4.936033      5.921171
  H      -3.040672     -2.185642     -0.043798
  H      -4.093520      1.067410     -1.304657
  H      -4.712937      2.642737      2.161246
  H      -4.462018      0.925063      3.547969
  H      -4.361709     -0.615057      5.175655
  H      -6.334208     -3.514733      5.086594
  H      -7.750651     -2.215545      6.195292
  H     -10.095259     -0.860962      3.475244
  H      -8.389374     -2.622417      0.688618
  H      -7.012201     -3.820452     -0.436102
  H       0.085217     -6.178741      6.863480
  H       0.962992     -5.921463     10.389184
  H      -2.295252     -4.235503     11.514840
  H      -3.566481     -4.267056      9.651466
  H      -5.173549     -4.737895      7.851638
  N      -1.813669     -3.625568      4.242368
  H      -0.805409     -3.464180      4.281187
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668080-ClHz/orca E -6312.928819417195
  N      -3.008710     -3.276446      2.374051
  C      -2.405387     -4.098264      1.326597
  C      -1.776195     -5.352201      1.912980
  N      -2.721625     -6.006606      2.864443
  C      -3.880089     -6.565623      2.073723
  C      -5.202867     -6.200807      2.718655
  N      -5.145799     -4.831424      3.226639
  Mo     -3.388820     -4.373606      4.264461
  N      -2.145280     -5.657219      5.523525
  C      -1.321861     -6.637416      4.825457
  C      -2.108434     -7.127713      3.640306
  H      -1.120857     -7.487351      5.493035
  H      -0.346140     -6.207020      4.529778
  H      -2.943562     -7.732719      4.019341
  H      -1.511979     -7.747259      2.953616
  H      -5.998022     -6.318445      1.969776
  H      -5.440779     -6.877149      3.560019
  H      -3.854213     -6.129771      1.074426
  H      -3.757372     -7.653351      1.989311
  H      -1.615794     -3.537928      0.801876
  H      -3.174841     -4.360350      0.586187
  H      -0.845574     -5.139498      2.452889
  H      -1.557186     -6.052179      1.091055
  C      -3.398314     -2.033883      2.094005
  C      -3.350714     -1.530896      0.753246
  C      -3.700548     -0.244403      0.417643
  C      -3.710902      0.085268     -1.050229
  O      -3.241628     -0.670412     -1.883006
  C      -4.094496      0.688286      1.438324
  C      -4.387517      2.115765      1.213101
  O      -4.222023      2.728890      0.171051
  C      -4.176783      0.228696      2.735904
  C      -3.868439     -1.104477      3.114444
  C      -4.072992     -1.409236      4.473510
  O      -4.011414     -2.547576      5.040074
  C      -6.202961     -3.968179      2.995045
  C      -6.731857     -3.276381      4.107453
  C      -7.783527     -2.367198      4.014966
  C      -8.140648     -1.678753      5.283554
  O      -8.792919     -0.656771      5.382807
  C      -8.407420     -2.135087      2.763827
  C      -9.586730     -1.249610      2.558470
  O     -10.016976     -0.986486      1.446086
  C      -7.906422     -2.822804      1.660381
  C      -6.818711     -3.704773      1.724066
  C      -6.339951     -4.153803      0.406957
  O      -5.304416     -4.758760      0.163674
  C      -1.970139     -5.455909      6.826390
  C      -0.752085     -5.825039      7.481356
  C      -0.513406     -5.548649      8.808688
  C       0.822202     -5.978112      9.348678
  O       1.758768     -6.242088      8.616164
  C      -1.527627     -4.932887      9.621618
  C      -1.338428     -4.539417     11.028976
  O      -0.273306     -4.512349     11.624068
  C      -2.746589     -4.647547      9.040291
  C      -2.998647     -4.872192      7.666803
  C      -4.296966     -4.736903      7.158020
  O      -4.607787     -4.869730      5.930387
  H      -3.081520     -2.190324     -0.069497
  H      -4.181551      1.045485     -1.332052
  H      -4.777250      2.633340      2.123686
  H      -4.498166      0.920384      3.518322
  H      -4.372495     -0.581683      5.134076
  H      -6.306306     -3.485282      5.087324
  H      -7.710065     -2.173074      6.189738
  H     -10.067091     -0.850297      3.472617
  H      -8.380549     -2.635449      0.693975
  H      -7.012260     -3.843593     -0.426054
  H       0.055665     -6.290533      6.918592
  H       0.897259     -6.066253     10.448977
  H      -2.284858     -4.228475     11.534821
  H      -3.542748     -4.217263      9.652494
  H      -5.142813     -4.631499      7.855453
  N      -1.795126     -3.587796      4.276256
  H      -0.796670     -3.369751      4.291256
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668080-ClHz/orca E -6312.936422363841
  N      -3.011681     -3.272830      2.352205
  C      -2.401643     -4.087075      1.306325
  C      -1.748453     -5.324435      1.905360
  N      -2.689075     -5.978037      2.862214
  C      -3.847029     -6.545450      2.073084
  C      -5.169675     -6.191415      2.725752
  N      -5.121137     -4.821978      3.230849
  Mo     -3.355344     -4.343647      4.274568
  N      -2.144445     -5.669643      5.534949
  C      -1.303964     -6.625578      4.827256
  C      -2.076642     -7.104999      3.630048
  H      -1.095405     -7.490853      5.473406
  H      -0.332030     -6.177207      4.547343
  H      -2.910586     -7.720142      3.994494
  H      -1.469913     -7.715797      2.944142
  H      -5.968801     -6.320424      1.982844
  H      -5.395796     -6.871220      3.568363
  H      -3.829410     -6.112505      1.073237
  H      -3.717008     -7.632449      1.987987
  H      -1.624657     -3.519059      0.770580
  H      -3.167150     -4.370262      0.569472
  H      -0.818097     -5.095614      2.439604
  H      -1.520504     -6.030547      1.090579
  C      -3.409961     -2.034667      2.069708
  C      -3.373401     -1.534745      0.725420
  C      -3.733587     -0.253405      0.382783
  C      -3.754769      0.066686     -1.087448
  O      -3.281495     -0.687769     -1.920633
  C      -4.131186      0.685036      1.398926
  C      -4.433479      2.108490      1.166243
  O      -4.275681      2.719006      0.119995
  C      -4.203052      0.229594      2.698509
  C      -3.881469     -1.098762      3.083675
  C      -4.079017     -1.390124      4.445815
  O      -4.008007     -2.516251      5.038356
  C      -6.183594     -3.967209      2.999198
  C      -6.706858     -3.265051      4.110731
  C      -7.760345     -2.358792      4.027276
  C      -8.100245     -1.661264      5.294975
  O      -8.752322     -0.638359      5.399558
  C      -8.400640     -2.135673      2.781468
  C      -9.582520     -1.254513      2.584876
  O     -10.029412     -0.995796      1.476351
  C      -7.910533     -2.831622      1.678356
  C      -6.820236     -3.711068      1.732526
  C      -6.364535     -4.165665      0.409294
  O      -5.333413     -4.772627      0.146445
  C      -1.975387     -5.479469      6.842153
  C      -0.779171     -5.893025      7.515313
  C      -0.544407     -5.622862      8.844414
  C       0.767621     -6.106693      9.399083
  O       1.704116     -6.405332      8.678513
  C      -1.539793     -4.966001      9.648685
  C      -1.347476     -4.574961     11.055624
  O      -0.287683     -4.588166     11.662766
  C      -2.740165     -4.635352      9.051118
  C      -2.983737     -4.853926      7.677390
  C      -4.275165     -4.674276      7.158474
  O      -4.585315     -4.805071      5.931563
  H      -3.105212     -2.198668     -0.095064
  H      -4.238224      1.020750     -1.370881
  H      -4.823644      2.628704      2.076048
  H      -4.526160      0.922681      3.480073
  H      -4.385116     -0.549932      5.087813
  H      -6.270738     -3.465276      5.087830
  H      -7.655197     -2.149406      6.198602
  H     -10.051916     -0.850320      3.503334
  H      -8.397469     -2.651873      0.716076
  H      -7.050642     -3.854755     -0.412950
  H       0.017505     -6.390954      6.963518
  H       0.824597     -6.199472     10.500659
  H      -2.285889     -4.224274     11.551806
  H      -3.527801     -4.172079      9.651401
  H      -5.116963     -4.531144      7.855391
  N      -1.773449     -3.544615      4.323570
  H      -0.799166     -3.234329      4.309538
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668080-ClHz/orca E -6312.943400271176
  N      -3.018013     -3.263868      2.344892
  C      -2.404327     -4.072101      1.297978
  C      -1.732867     -5.296357      1.904158
  N      -2.669314     -5.949477      2.866135
  C      -3.829434     -6.522933      2.081417
  C      -5.148465     -6.179150      2.746977
  N      -5.103859     -4.809635      3.248614
  Mo     -3.325897     -4.311098      4.291758
  N      -2.146551     -5.680051      5.544762
  C      -1.292308     -6.614298      4.827779
  C      -2.055295     -7.083705      3.623094
  H      -1.073735     -7.492000      5.454299
  H      -0.325518     -6.147916      4.560078
  H      -2.886850     -7.707855      3.977056
  H      -1.441601     -7.685707      2.935380
  H      -5.954224     -6.317484      2.012732
  H      -5.360574     -6.861762      3.591436
  H      -3.823522     -6.091687      1.080748
  H      -3.693352     -7.609105      1.994351
  H      -1.638523     -3.496647      0.753834
  H      -3.167174     -4.371199      0.564219
  H      -0.803053     -5.053100      2.433257
  H      -1.497614     -6.007812      1.095726
  C      -3.422041     -2.029455      2.058816
  C      -3.396572     -1.537357      0.709921
  C      -3.763736     -0.261284      0.358405
  C      -3.795495      0.045155     -1.114826
  O      -3.320509     -0.713115     -1.944442
  C      -4.162113      0.685804      1.368132
  C      -4.470319      2.105600      1.126149
  O      -4.317815      2.709993      0.074613
  C      -4.225208      0.238354      2.670956
  C      -3.893645     -1.085522      3.064625
  C      -4.083679     -1.364913      4.429036
  O      -4.002831     -2.481074      5.041445
  C      -6.170292     -3.962666      3.012029
  C      -6.698106     -3.246542      4.113575
  C      -7.754532     -2.344989      4.022129
  C      -8.091466     -1.632943      5.282232
  O      -8.745295     -0.609552      5.378492
  C      -8.398059     -2.138804      2.774079
  C      -9.582251     -1.264207      2.568615
  O     -10.032530     -1.019388      1.457355
  C      -7.905786     -2.848404      1.680239
  C      -6.812288     -3.723179      1.743301
  C      -6.356870     -4.191838      0.424333
  O      -5.324808     -4.801336      0.166793
  C      -1.977565     -5.501476      6.855174
  C      -0.799154     -5.956065      7.533817
  C      -0.561164     -5.696522      8.864578
  C       0.730692     -6.230198      9.423887
  O       1.661018     -6.557207      8.706993
  C      -1.534209     -5.007219      9.668918
  C      -1.332209     -4.623858     11.076333
  O      -0.274645     -4.674409     11.686639
  C      -2.720182     -4.634582      9.065769
  C      -2.963681     -4.843147      7.691737
  C      -4.248850     -4.620219      7.171461
  O      -4.560015     -4.743312      5.943845
  H      -3.131751     -2.207640     -0.107161
  H      -4.290002      0.992401     -1.403634
  H      -4.859016      2.631503      2.034011
  H      -4.548397      0.935263      3.449999
  H      -4.393697     -0.516162      5.058170
  H      -6.261985     -3.433053      5.093271
  H      -7.640351     -2.108826      6.190267
  H     -10.052559     -0.850742      3.482963
  H      -8.394467     -2.682544      0.715667
  H      -7.044705     -3.892209     -0.401310
  H      -0.016587     -6.480438      6.985590
  H       0.776599     -6.333255     10.525474
  H      -2.258923     -4.239325     11.570486
  H      -3.495554     -4.144495      9.661822
  H      -5.082737     -4.442789      7.870524
  N      -1.757701     -3.503367      4.381677
  H      -0.830137     -3.075313      4.325277
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668080-ClHz/orca E -6312.949692806398
  N      -3.014745     -3.250714      2.338125
  C      -2.389243     -4.056191      1.293902
  C      -1.708280     -5.269199      1.906982
  N      -2.645912     -5.924089      2.867831
  C      -3.806638     -6.504185      2.086459
  C      -5.123959     -6.171528      2.762831
  N      -5.087242     -4.800084      3.259401
  Mo     -3.298628     -4.279532      4.299810
  N      -2.154856     -5.685139      5.549419
  C      -1.280448     -6.597322      4.829091
  C      -2.028757     -7.063271      3.616530
  H      -1.050292     -7.482062      5.441658
  H      -0.320519     -6.108744      4.576335
  H      -2.856980     -7.697861      3.959190
  H      -1.405336     -7.654693      2.928311
  H      -5.936029     -6.321485      2.037825
  H      -5.320276     -6.855331      3.610264
  H      -3.810820     -6.075100      1.085257
  H      -3.662282     -7.589414      1.999366
  H      -1.629494     -3.472370      0.750124
  H      -3.144741     -4.367546      0.557506
  H      -0.784060     -5.011419      2.439247
  H      -1.460490     -5.985284      1.106278
  C      -3.421885     -2.019126      2.041942
  C      -3.395296     -1.540890      0.687154
  C      -3.766033     -0.270416      0.321119
  C      -3.794431      0.020382     -1.156230
  O      -3.307469     -0.743336     -1.974477
  C      -4.174382      0.686304      1.318387
  C      -4.486546      2.102240      1.061259
  O      -4.329410      2.695382      0.003329
  C      -4.241584      0.251772      2.625551
  C      -3.903155     -1.066557      3.033368
  C      -4.096865     -1.335815      4.397681
  O      -4.006068     -2.445499      5.022543
  C      -6.161704     -3.960404      3.024779
  C      -6.682749     -3.240558      4.126179
  C      -7.746001     -2.345426      4.042443
  C      -8.068362     -1.628394      5.304018
  O      -8.726978     -0.607792      5.402910
  C      -8.405797     -2.149689      2.801767
  C      -9.597870     -1.282338      2.605826
  O     -10.060236     -1.046473      1.497191
  C      -7.921052     -2.864027      1.707087
  C      -6.820987     -3.731421      1.761782
  C      -6.384104     -4.199532      0.435016
  O      -5.352122     -4.801818      0.159178
  C      -1.989150     -5.516995      6.864891
  C      -0.826964     -6.005804      7.544745
  C      -0.588452     -5.758827      8.878274
  C       0.685707     -6.332660      9.442063
  O       1.612117     -6.675813      8.727075
  C      -1.544886     -5.047933      9.683214
  C      -1.337780     -4.674702     11.093133
  O      -0.282821     -4.758313     11.705114
  C      -2.718270     -4.640564      9.077265
  C      -2.960246     -4.836316      7.700614
  C      -4.236746     -4.578020      7.178728
  O      -4.540893     -4.690727      5.946022
  H      -3.126508     -2.218829     -0.122562
  H      -4.296343      0.960080     -1.457949
  H      -4.883290      2.636426      1.961239
  H      -4.572457      0.954630      3.396704
  H      -4.417755     -0.485300      5.019071
  H      -6.235862     -3.419134      5.102926
  H      -7.602054     -2.096871      6.208809
  H     -10.060660     -0.865078      3.522626
  H      -8.421573     -2.706999      0.746538
  H      -7.085556     -3.901778     -0.380259
  H      -0.055334     -6.548542      6.998684
  H       0.721558     -6.447193     10.543214
  H      -2.255049     -4.266985     11.586987
  H      -3.483606     -4.131974      9.671690
  H      -5.066800     -4.375040      7.874958
  N      -1.744564     -3.460598      4.431656
  H      -0.894896     -2.899961      4.321911
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668080-ClHz/orca E -6312.954918142599
  N      -3.017413     -3.235927      2.347266
  C      -2.383672     -4.039474      1.303451
  C      -1.699945     -5.246378      1.917067
  N      -2.638383     -5.902350      2.875805
  C      -3.802976     -6.481226      2.100792
  C      -5.112398     -6.156229      2.793535
  N      -5.077887     -4.784756      3.285903
  Mo     -3.276387     -4.251128      4.315383
  N      -2.164414     -5.690785      5.554672
  C      -1.273372     -6.581204      4.827726
  C      -2.014488     -7.046119      3.611839
  H      -1.026898     -7.469639      5.427977
  H      -0.323220     -6.069820      4.583063
  H      -2.837246     -7.691077      3.947613
  H      -1.385079     -7.625428      2.919089
  H      -5.933835     -6.311988      2.080369
  H      -5.292059     -6.841492      3.643597
  H      -3.819187     -6.049838      1.100365
  H      -3.655032     -7.565462      2.009244
  H      -1.627905     -3.448479      0.762402
  H      -3.134951     -4.355896      0.564681
  H      -0.781081     -4.978674      2.453854
  H      -1.442902     -5.965181      1.122008
  C      -3.426160     -2.006757      2.038757
  C      -3.399254     -1.544517      0.678035
  C      -3.772504     -0.279347      0.297475
  C      -3.798285     -0.005681     -1.183590
  O      -3.301845     -0.775803     -1.989177
  C      -4.189178      0.686681      1.281612
  C      -4.503635      2.098856      1.007719
  O      -4.339029      2.679366     -0.055603
  C      -4.261414      0.266658      2.593020
  C      -3.917206     -1.045809      3.015299
  C      -4.113651     -1.307063      4.379123
  O      -4.009852     -2.412498      5.008023
  C      -6.155521     -3.950366      3.046207
  C      -6.682125     -3.223297      4.138572
  C      -7.751110     -2.335177      4.042149
  C      -8.078417     -1.606432      5.295896
  O      -8.741809     -0.588157      5.381125
  C      -8.409129     -2.156342      2.798552
  C      -9.606095     -1.297338      2.590867
  O     -10.065265     -1.077431      1.478311
  C      -7.917813     -2.880080      1.712858
  C      -6.812388     -3.739892      1.780479
  C      -6.366595     -4.218142      0.459569
  O      -5.330702     -4.818007      0.195818
  C      -1.993833     -5.533557      6.872728
  C      -0.841011     -6.050043      7.545431
  C      -0.596029     -5.818700      8.881001
  C       0.665222     -6.426188      9.439585
  O       1.583803     -6.778837      8.720117
  C      -1.535549     -5.095377      9.692811
  C      -1.317249     -4.735341     11.105077
  O      -0.261417     -4.844070     11.710529
  C      -2.701324     -4.659323      9.092926
  C      -2.949503     -4.839452      7.713924
  C      -4.219165     -4.548084      7.197452
  O      -4.520253     -4.645189      5.962064
  H      -3.127933     -2.229504     -0.124262
  H      -4.309615      0.924067     -1.499171
  H      -4.906941      2.642590      1.898695
  H      -4.599314      0.975552      3.355282
  H      -4.444372     -0.459233      4.998974
  H      -6.238546     -3.390449      5.118419
  H      -7.609613     -2.061102      6.206175
  H     -10.074894     -0.873595      3.501362
  H      -8.416212     -2.736589      0.749291
  H      -7.066521     -3.934948     -0.361977
  H      -0.080261     -6.604089      6.996807
  H       0.696191     -6.559147     10.538591
  H      -2.223255     -4.310555     11.604574
  H      -3.454670     -4.138912      9.692052
  H      -5.043859     -4.323143      7.892400
  N      -1.732776     -3.421875      4.476576
  H      -0.991641     -2.735599      4.302693
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668080-ClHz/orca E -6312.958845227582
  N      -3.011686     -3.224384      2.349443
  C      -2.361843     -4.028066      1.310830
  C      -1.683255     -5.231912      1.926621
  N      -2.627592     -5.889588      2.877826
  C      -3.795025     -6.463995      2.107271
  C      -5.097910     -6.143683      2.813168
  N      -5.069213     -4.770563      3.300970
  Mo     -3.256624     -4.231766      4.317317
  N      -2.178599     -5.694355      5.554972
  C      -1.263263     -6.558862      4.825105
  C      -1.993935     -7.032707      3.605981
  H      -0.994910     -7.444712      5.418862
  H      -0.327498     -6.018573      4.587218
  H      -2.808552     -7.690956      3.935219
  H      -1.354604     -7.597487      2.910618
  H      -5.928337     -6.306181      2.112016
  H      -5.260912     -6.828516      3.666935
  H      -3.818963     -6.028880      1.108957
  H      -3.644839     -7.547569      2.011376
  H      -1.603970     -3.430702      0.780394
  H      -3.105386     -4.344844      0.564155
  H      -0.774249     -4.956205      2.476107
  H      -1.412636     -5.952441      1.137976
  C      -3.419450     -1.997438      2.022585
  C      -3.377196     -1.551238      0.656784
  C      -3.747863     -0.289870      0.259437
  C      -3.751969     -0.028918     -1.224978
  O      -3.227674     -0.797874     -2.013235
  C      -4.184498      0.682653      1.226664
  C      -4.497281      2.091876      0.933424
  O      -4.312988      2.659776     -0.133055
  C      -4.277416      0.276361      2.540919
  C      -3.930925     -1.029821      2.979712
  C      -4.143325     -1.286372      4.340614
  O      -4.025941     -2.390367      4.967465
  C      -6.153146     -3.940463      3.065432
  C      -6.676429     -3.222423      4.163885
  C      -7.755212     -2.344111      4.076545
  C      -8.078050     -1.620345      5.334867
  O      -8.751336     -0.609312      5.425106
  C      -8.424649     -2.168900      2.839830
  C      -9.632441     -1.319952      2.643691
  O     -10.098995     -1.101887      1.534466
  C      -7.936126     -2.885647      1.748462
  C      -6.821060     -3.734488      1.805478
  C      -6.384658     -4.199390      0.476025
  O      -5.344112     -4.781686      0.194925
  C      -2.005327     -5.543702      6.876890
  C      -0.858935     -6.076751      7.545630
  C      -0.613502     -5.858825      8.883958
  C       0.638159     -6.487830      9.441126
  O       1.556964     -6.836218      8.720427
  C      -1.546008     -5.132226      9.698664
  C      -1.323781     -4.782838     11.114131
  O      -0.268631     -4.909890     11.716183
  C      -2.705923     -4.678666      9.102010
  C      -2.954497     -4.844702      7.719693
  C      -4.216206     -4.528968      7.203497
  O      -4.508525     -4.609240      5.964394
  H      -3.093594     -2.241543     -0.135990
  H      -4.267267      0.892256     -1.558247
  H      -4.920720      2.643594      1.809699
  H      -4.631229      0.990262      3.290910
  H      -4.493515     -0.446686      4.960738
  H      -6.225519     -3.389767      5.140275
  H      -7.598524     -2.072039      6.240732
  H     -10.098144     -0.901797      3.558164
  H      -8.443206     -2.744879      0.789250
  H      -7.095219     -3.914354     -0.335549
  H      -0.102012     -6.634983      6.997238
  H       0.662574     -6.637072     10.538093
  H      -2.224780     -4.353289     11.617986
  H      -3.453179     -4.153329      9.704141
  H      -5.041586     -4.288988      7.891801
  N      -1.719967     -3.385330      4.497644
  H      -1.101607     -2.601234      4.261051
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668080-ClHz/orca E -6312.961527767047
  N      -3.012335     -3.217819      2.361879
  C      -2.348821     -4.019134      1.326779
  C      -1.681082     -5.226221      1.941606
  N      -2.632764     -5.883413      2.885066
  C      -3.807092     -6.442742      2.119640
  C      -5.098325     -6.122508      2.843543
  N      -5.068056     -4.749199      3.329152
  Mo     -3.241822     -4.221797      4.327235
  N      -2.190320     -5.702478      5.557585
  C      -1.256507     -6.539913      4.818479
  C      -1.987525     -7.025265      3.602804
  H      -0.959389     -7.420584      5.405174
  H      -0.339338     -5.971023      4.575796
  H      -2.792150     -7.695737      3.931378
  H      -1.342429     -7.575738      2.901656
  H      -5.940364     -6.285550      2.156152
  H      -5.245874     -6.807458      3.700180
  H      -3.838434     -5.996656      1.126170
  H      -3.662445     -7.525984      2.012055
  H      -1.584863     -3.418469      0.809557
  H      -3.085939     -4.328753      0.571006
  H      -0.780501     -4.949812      2.504497
  H      -1.400723     -5.946139      1.156215
  C      -3.420415     -1.994204      2.019154
  C      -3.367310     -1.559021      0.650224
  C      -3.737119     -0.300667      0.241085
  C      -3.724813     -0.049950     -1.245007
  O      -3.183664     -0.819206     -2.020597
  C      -4.191379      0.675157      1.195340
  C      -4.502819      2.081904      0.887033
  O      -4.295629      2.643636     -0.177892
  C      -4.301942      0.277491      2.510522
  C      -3.951863     -1.023291      2.960830
  C      -4.177224     -1.278852      4.319117
  O      -4.044607     -2.382181      4.940796
  C      -6.150587     -3.919585      3.086372
  C      -6.685597     -3.204433      4.180940
  C      -7.769815     -2.333899      4.082115
  C      -8.108200     -1.608337      5.335237
  O      -8.786664     -0.600381      5.415718
  C      -8.430573     -2.166156      2.839926
  C      -9.643137     -1.326040      2.632277
  O     -10.102942     -1.114865      1.519510
  C      -7.930910     -2.882248      1.753766
  C      -6.810291     -3.723484      1.822167
  C      -6.358932     -4.190271      0.498617
  O      -5.316557     -4.774310      0.230675
  C      -2.004534     -5.556006      6.880495
  C      -0.856465     -6.095252      7.541558
  C      -0.606848     -5.891523      8.881883
  C       0.641788     -6.533186      9.430067
  O       1.559251     -6.872924      8.704420
  C      -1.534774     -5.170857      9.704447
  C      -1.304336     -4.833134     11.122100
  O      -0.244915     -4.963010     11.714610
  C      -2.694434     -4.708589      9.115290
  C      -2.947069     -4.860664      7.731709
  C      -4.204334     -4.521429      7.219569
  O      -4.496173     -4.578620      5.981311
  H      -3.073269     -2.251522     -0.136046
  H      -4.260218      0.853810     -1.593069
  H      -4.942239      2.638714      1.751685
  H      -4.670386      0.993084      3.251214
  H      -4.547498     -0.448359      4.939880
  H      -6.242605     -3.369167      5.160824
  H      -7.630913     -2.051991      6.245818
  H     -10.120441     -0.912491      3.542561
  H      -8.432337     -2.748109      0.791081
  H      -7.067400     -3.918624     -0.319073
  H      -0.100515     -6.650382      6.989928
  H       0.660462     -6.709874     10.522832
  H      -2.200014     -4.401813     11.633088
  H      -3.437112     -4.184366      9.723402
  H      -5.027318     -4.269411      7.906422
  N      -1.709077     -3.359066      4.512242
  H      -1.196435     -2.515466      4.227143
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668080-ClHz/orca E -6312.963233303241
  N      -3.008157     -3.219894      2.359308
  C      -2.329514     -4.022062      1.331834
  C      -1.677695     -5.233722      1.950763
  N      -2.639721     -5.885836      2.887910
  C      -3.821002     -6.427921      2.127234
  C      -5.102363     -6.101703      2.864888
  N      -5.070827     -4.725658      3.346845
  Mo     -3.231102     -4.218353      4.325492
  N      -2.204857     -5.706528      5.556188
  C      -1.253855     -6.520812      4.811345
  C      -1.986059     -7.023688      3.602873
  H      -0.927460     -7.391764      5.396221
  H      -0.356585     -5.925797      4.558337
  H      -2.782252     -7.702616      3.934264
  H      -1.335646     -7.564903      2.899528
  H      -5.955130     -6.267441      2.191158
  H      -5.236566     -6.782985      3.726661
  H      -3.854724     -5.971689      1.138684
  H      -3.685766     -7.511708      2.010160
  H      -1.554490     -3.422652      0.830036
  H      -3.058333     -4.322634      0.564257
  H      -0.785282     -4.959191      2.527139
  H      -1.389329     -5.955145      1.169904
  C      -3.412137     -1.999268      1.999316
  C      -3.334931     -1.571094      0.629342
  C      -3.694361     -0.312670      0.209515
  C      -3.651013     -0.065739     -1.276570
  O      -3.051983     -0.809528     -2.034104
  C      -4.170099      0.665413      1.149716
  C      -4.469600      2.071796      0.827132
  O      -4.234481      2.626503     -0.235550
  C      -4.310056      0.273105      2.463561
  C      -3.964031     -1.024349      2.924792
  C      -4.209985     -1.279345      4.279337
  O      -4.067795     -2.382237      4.897981
  C      -6.156797     -3.898836      3.106900
  C      -6.706736     -3.209081      4.211022
  C      -7.803390     -2.353772      4.120071
  C      -8.158724     -1.651225      5.381565
  O      -8.857143     -0.657968      5.473684
  C      -8.461648     -2.177632      2.877758
  C      -9.686905     -1.353573      2.677412
  O     -10.141799     -1.126710      1.565816
  C      -7.948535     -2.870033      1.783134
  C      -6.815303     -3.695755      1.843704
  C      -6.353436     -4.135366      0.514806
  O      -5.294930     -4.684735      0.237779
  C      -2.006331     -5.557312      6.879844
  C      -0.853610     -6.092844      7.535236
  C      -0.603701     -5.900439      8.877917
  C       0.645745     -6.544778      9.420076
  O       1.574784     -6.852778      8.695123
  C      -1.533923     -5.192122      9.706424
  C      -1.299005     -4.863631     11.125943
  O      -0.238390     -5.002034     11.713855
  C      -2.695789     -4.729803      9.121901
  C      -2.947470     -4.870630      7.737483
  C      -4.200800     -4.512877      7.225971
  O      -4.491610     -4.546018      5.988872
  H      -3.025316     -2.264645     -0.149732
  H      -4.177950      0.838008     -1.637673
  H      -4.940339      2.631151      1.673417
  H      -4.695076      0.990336      3.194085
  H      -4.603827     -0.457058      4.896440
  H      -6.266514     -3.384616      5.190055
  H      -7.684097     -2.104350      6.288855
  H     -10.172124     -0.959250      3.592047
  H      -8.449041     -2.729908      0.820934
  H      -7.056890     -3.845922     -0.301157
  H      -0.093478     -6.639561      6.981120
  H       0.662350     -6.737075     10.510356
  H      -2.197293     -4.451022     11.647635
  H      -3.439230     -4.211373      9.734048
  H      -5.023359     -4.255552      7.911859
  N      -1.702434     -3.338221      4.508365
  H      -1.262997     -2.464690      4.190477
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668080-ClHz/orca E -6312.964361835706
  N      -2.996706     -3.221702      2.356261
  C      -2.298193     -4.020602      1.337820
  C      -1.665690     -5.239229      1.961089
  N      -2.641560     -5.886707      2.888975
  C      -3.828499     -6.408676      2.128393
  C      -5.103122     -6.078321      2.876916
  N      -5.070806     -4.699783      3.358325
  Mo     -3.222147     -4.219253      4.323617
  N      -2.216131     -5.709803      5.554728
  C      -1.252372     -6.506373      4.805287
  C      -1.985924     -7.023058      3.603331
  H      -0.902103     -7.368142      5.389395
  H      -0.371997     -5.891783      4.541477
  H      -2.778011     -7.706100      3.935988
  H      -1.331213     -7.558764      2.899754
  H      -5.964302     -6.245510      2.213853
  H      -5.227237     -6.757215      3.742093
  H      -3.860738     -5.938184      1.146714
  H      -3.704039     -7.492644      1.998221
  H      -1.508548     -3.422823      0.857189
  H      -3.013831     -4.309320      0.553854
  H      -0.781224     -4.970649      2.551849
  H      -1.370000     -5.960478      1.183008
  C      -3.400719     -2.005151      1.983414
  C      -3.300827     -1.578363      0.614505
  C      -3.656623     -0.320823      0.188026
  C      -3.583970     -0.073473     -1.296260
  O      -2.984294     -0.826257     -2.044639
  C      -4.158015      0.654703      1.117092
  C      -4.452656      2.059531      0.784620
  O      -4.177536      2.616325     -0.267541
  C      -4.324704      0.262413      2.427794
  C      -3.978378     -1.032014      2.895905
  C      -4.246972     -1.290870      4.245531
  O      -4.096070     -2.393525      4.862188
  C      -6.158843     -3.874887      3.119266
  C      -6.716107     -3.201849      4.230786
  C      -7.820764     -2.356711      4.148111
  C      -8.185251     -1.670390      5.415741
  O      -8.887885     -0.680750      5.516403
  C      -8.480068     -2.174509      2.906932
  C      -9.714035     -1.361572      2.714250
  O     -10.174425     -1.132070      1.605313
  C      -7.960929     -2.851140      1.805753
  C      -6.819472     -3.666683      1.858326
  C      -6.357502     -4.093043      0.525527
  O      -5.307061     -4.655050      0.242996
  C      -2.006522     -5.557210      6.879016
  C      -0.846212     -6.080776      7.529212
  C      -0.599729     -5.900688      8.875085
  C       0.655834     -6.537198      9.410998
  O       1.589299     -6.826498      8.683780
  C      -1.539334     -5.214568      9.710137
  C      -1.305692     -4.898647     11.132633
  O      -0.237627     -5.015605     11.711771
  C      -2.705879     -4.759194      9.128340
  C      -2.952059     -4.887760      7.743083
  C      -4.203322     -4.518045      7.230434
  O      -4.492417     -4.522450      5.994859
  H      -2.972480     -2.269590     -0.158823
  H      -4.165533      0.788327     -1.676354
  H      -4.942457      2.620581      1.618901
  H      -4.729788      0.977032      3.149970
  H      -4.668552     -0.477785      4.856332
  H      -6.272347     -3.382819      5.207601
  H      -7.700584     -2.122916      6.318043
  H     -10.208727     -0.990553      3.633613
  H      -8.464065     -2.708081      0.845348
  H      -7.074585     -3.819463     -0.284163
  H      -0.076853     -6.610851      6.971394
  H       0.659503     -6.773012     10.492988
  H      -2.204343     -4.490890     11.657580
  H      -3.455581     -4.253962      9.743970
  H      -5.027399     -4.266746      7.917473
  N      -1.702200     -3.319842      4.507766
  H      -1.293095     -2.435327      4.179761
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668080-ClHz/orca E -6312.965463887464
  N      -2.991130     -3.228279      2.360250
  C      -2.277948     -4.022177      1.348551
  C      -1.666345     -5.250094      1.974599
  N      -2.655416     -5.887114      2.897457
  C      -3.850796     -6.383664      2.136915
  C      -5.114903     -6.051232      2.901484
  N      -5.075478     -4.671280      3.382047
  Mo     -3.218248     -4.220384      4.334689
  N      -2.224572     -5.714905      5.559028
  C      -1.266350     -6.512556      4.802611
  C      -2.011383     -7.030452      3.609918
  H      -0.905588     -7.370825      5.385263
  H      -0.392367     -5.896129      4.523869
  H      -2.809321     -7.704566      3.946670
  H      -1.362648     -7.572527      2.905674
  H      -5.985761     -6.217948      2.250870
  H      -5.228278     -6.728777      3.769441
  H      -3.883923     -5.893647      1.164555
  H      -3.741155     -7.466937      1.987259
  H      -1.473060     -3.428588      0.888075
  H      -2.980166     -4.297446      0.548434
  H      -0.782915     -4.993212      2.571554
  H      -1.373130     -5.972775      1.197053
  C      -3.399497     -2.016852      1.979767
  C      -3.290322     -1.590608      0.611374
  C      -3.650549     -0.336306      0.180502
  C      -3.574372     -0.094187     -1.303159
  O      -2.913369     -0.805876     -2.039980
  C      -4.166908      0.637963      1.102837
  C      -4.460136      2.039801      0.761222
  O      -4.164420      2.594478     -0.286648
  C      -4.345080      0.246071      2.412006
  C      -3.994134     -1.045274      2.884673
  C      -4.272351     -1.304661      4.232248
  O      -4.116748     -2.404880      4.851989
  C      -6.160311     -3.846798      3.131966
  C      -6.739945     -3.183049      4.238615
  C      -7.848203     -2.344941      4.143589
  C      -8.239771     -1.668554      5.407896
  O      -8.953651     -0.686482      5.503506
  C      -8.488539     -2.160113      2.891889
  C      -9.725314     -1.356575      2.684388
  O     -10.167496     -1.116892      1.570115
  C      -7.947433     -2.826953      1.795688
  C      -6.802760     -3.636985      1.862656
  C      -6.318541     -4.064997      0.538729
  O      -5.266807     -4.634116      0.275425
  C      -1.995977     -5.558495      6.880578
  C      -0.822410     -6.065906      7.517995
  C      -0.572456     -5.899148      8.865652
  C       0.694533     -6.523076      9.387320
  O       1.641637     -6.761251      8.659295
  C      -1.518049     -5.239808      9.714053
  C      -1.277238     -4.937749     11.137487
  O      -0.202281     -5.045455     11.705786
  C      -2.694065     -4.794011      9.141729
  C      -2.941737     -4.909290      7.757421
  C      -4.194629     -4.526966      7.251032
  O      -4.490159     -4.496090      6.020053
  H      -2.951469     -2.280545     -0.158433
  H      -4.165881      0.758277     -1.689608
  H      -4.973102      2.600480      1.581710
  H      -4.762506      0.958385      3.129363
  H      -4.713127     -0.495349      4.834412
  H      -6.307136     -3.364858      5.220287
  H      -7.768967     -2.124141      6.316011
  H     -10.237764     -0.996917      3.598565
  H      -8.437475     -2.683771      0.828553
  H      -7.019472     -3.787629     -0.283810
  H      -0.045731     -6.574434      6.950124
  H       0.700134     -6.787639     10.462778
  H      -2.178721     -4.556546     11.677306
  H      -3.448005     -4.305156      9.765296
  H      -5.014524     -4.286851      7.947907
  N      -1.709837     -3.307200      4.521577
  H      -1.296298     -2.422372      4.200930
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668080-ClHz/orca E -6312.966278220615
  N      -2.974790     -3.235942      2.348283
  C      -2.250578     -4.029689      1.346331
  C      -1.662564     -5.264343      1.980910
  N      -2.666249     -5.883433      2.900405
  C      -3.866450     -6.356230      2.135023
  C      -5.124689     -6.023043      2.909815
  N      -5.082696     -4.641293      3.391459
  Mo     -3.220126     -4.213647      4.335695
  N      -2.244504     -5.710701      5.558362
  C      -1.297769     -6.527316      4.804752
  C      -2.048962     -7.038633      3.617241
  H      -0.944343     -7.384713      5.393494
  H      -0.417755     -5.924258      4.516639
  H      -2.862624     -7.692964      3.955332
  H      -1.409453     -7.597851      2.917925
  H      -6.001591     -6.191924      2.268065
  H      -5.230396     -6.699510      3.779769
  H      -3.896366     -5.847999      1.172016
  H      -3.770514     -7.438384      1.967351
  H      -1.429530     -3.443325      0.904833
  H      -2.937777     -4.294590      0.529516
  H      -0.777215     -5.019299      2.579478
  H      -1.376744     -5.994097      1.207218
  C      -3.375875     -2.025479      1.958776
  C      -3.240285     -1.598585      0.592253
  C      -3.586715     -0.342385      0.155958
  C      -3.483567     -0.096603     -1.324372
  O      -2.788728     -0.788899     -2.048495
  C      -4.116255      0.634084      1.068474
  C      -4.388363      2.035969      0.716465
  O      -4.066038      2.580193     -0.329480
  C      -4.317571      0.243759      2.374507
  C      -3.977883     -1.048314      2.853337
  C      -4.271120     -1.302864      4.197520
  O      -4.125537     -2.400029      4.825433
  C      -6.178571     -3.828292      3.149976
  C      -6.785875     -3.205157      4.265904
  C      -7.911563     -2.390076      4.180810
  C      -8.333809     -1.757402      5.457405
  O      -9.077330     -0.799465      5.571185
  C      -8.542048     -2.187178      2.926255
  C      -9.794852     -1.408072      2.725830
  O     -10.227387     -1.142899      1.613411
  C      -7.973474     -2.813750      1.820474
  C      -6.813294     -3.602112      1.880166
  C      -6.309595     -3.996235      0.553127
  O      -5.234853     -4.519254      0.287394
  C      -1.999066     -5.546261      6.877377
  C      -0.813276     -6.037602      7.500667
  C      -0.557632     -5.877656      8.848944
  C       0.722246     -6.484313      9.357952
  O       1.678298     -6.678516      8.628562
  C      -1.506524     -5.240360      9.709088
  C      -1.255900     -4.947144     11.131609
  O      -0.175420     -5.056754     11.689643
  C      -2.692151     -4.803599      9.146576
  C      -2.943051     -4.910198      7.763653
  C      -4.197567     -4.517775      7.263663
  O      -4.495836     -4.454172      6.036385
  H      -2.887712     -2.289282     -0.170748
  H      -4.109545      0.723901     -1.726538
  H      -4.929882      2.601698      1.514807
  H      -4.742198      0.958586      3.085231
  H      -4.721274     -0.490074      4.787884
  H      -6.357742     -3.401684      5.246666
  H      -7.866395     -2.228738      6.359297
  H     -10.326801     -1.086837      3.643263
  H      -8.456435     -2.657911      0.851651
  H      -6.987981     -3.676754     -0.273166
  H      -0.032192     -6.527546      6.922144
  H       0.730037     -6.778521     10.425958
  H      -2.159728     -4.598543     11.689241
  H      -3.448323     -4.327693      9.777485
  H      -5.014088     -4.294371      7.970542
  N      -1.724577     -3.288866      4.537239
  H      -1.295265     -2.406599      4.231621
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668080-ClHz/orca E -6312.967070780633
  N      -2.945733     -3.238857      2.337778
  C      -2.206437     -4.030044      1.346638
  C      -1.641778     -5.271072      1.989141
  N      -2.663899     -5.873784      2.898096
  C      -3.863080     -6.325868      2.118400
  C      -5.121950     -6.000685      2.895897
  N      -5.082984     -4.619386      3.386449
  Mo     -3.223708     -4.205812      4.334572
  N      -2.267405     -5.705460      5.555215
  C      -1.331906     -6.547024      4.812110
  C      -2.082082     -7.044332      3.620295
  H      -1.000288     -7.406593      5.410979
  H      -0.436221     -5.966073      4.526172
  H      -2.916418     -7.675668      3.951928
  H      -1.451225     -7.622512      2.928563
  H      -5.999425     -6.170061      2.255194
  H      -5.225408     -6.681864      3.762552
  H      -3.886414     -5.797038      1.166734
  H      -3.774544     -7.405433      1.929703
  H      -1.370787     -3.446972      0.927945
  H      -2.873932     -4.286760      0.510500
  H      -0.756175     -5.038496      2.592229
  H      -1.361296     -6.007466      1.219606
  C      -3.345758     -2.030607      1.940836
  C      -3.187626     -1.606251      0.575723
  C      -3.534994     -0.354175      0.130127
  C      -3.417647     -0.113244     -1.348768
  O      -2.663350     -0.762608     -2.053039
  C      -4.083427      0.622792      1.030589
  C      -4.349045      2.020219      0.662858
  O      -3.989360      2.555537     -0.376160
  C      -4.302572      0.236736      2.335049
  C      -3.965159     -1.052982      2.822629
  C      -4.278718     -1.305150      4.161640
  O      -4.142099     -2.399061      4.798422
  C      -6.192602     -3.817710      3.159744
  C      -6.806057     -3.225961      4.288507
  C      -7.945014     -2.427107      4.224561
  C      -8.375630     -1.832420      5.516617
  O      -9.135246     -0.889997      5.653110
  C      -8.580743     -2.206194      2.975788
  C      -9.846683     -1.443330      2.795397
  O     -10.281835     -1.155442      1.689505
  C      -8.001771     -2.796941      1.855654
  C      -6.829583     -3.568679      1.895431
  C      -6.323538     -3.922230      0.556915
  O      -5.256840     -4.453366      0.275533
  C      -2.012853     -5.535391      6.874662
  C      -0.817351     -6.013120      7.484432
  C      -0.557593     -5.858113      8.833461
  C       0.734736     -6.445986      9.332697
  O       1.700075     -6.593165      8.604209
  C      -1.510725     -5.241793      9.702887
  C      -1.254075     -4.958350     11.125543
  O      -0.163354     -5.044436     11.668649
  C      -2.705088     -4.813428      9.149150
  C      -2.957836     -4.911391      7.766667
  C      -4.214753     -4.517382      7.271571
  O      -4.508586     -4.423768      6.045945
  H      -2.817192     -2.297776     -0.178049
  H      -4.058310      0.689894     -1.763982
  H      -4.900029      2.597214      1.446423
  H      -4.740710      0.952348      3.036996
  H      -4.740851     -0.490705      4.740369
  H      -6.368434     -3.433535      5.263210
  H      -7.894729     -2.313098      6.406430
  H     -10.386102     -1.157110      3.720123
  H      -8.486576     -2.624451      0.890374
  H      -7.021202     -3.617539     -0.259134
  H      -0.033252     -6.486117      6.895522
  H       0.746353     -6.764621     10.393967
  H      -2.154467     -4.615269     11.692067
  H      -3.464011     -4.351083      9.786992
  H      -5.032687     -4.321357      7.985028
  N      -1.744666     -3.266226      4.569710
  H      -1.297589     -2.384631      4.289638
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668080-ClHz/orca E -6312.967737265203
  N      -2.922803     -3.237128      2.346086
  C      -2.161748     -4.019972      1.365104
  C      -1.618692     -5.270394      2.009537
  N      -2.661810     -5.862105      2.899926
  C      -3.858291     -6.295567      2.102772
  C      -5.116699     -5.990773      2.885406
  N      -5.081860     -4.613776      3.390596
  Mo     -3.230007     -4.201799      4.345413
  N      -2.285404     -5.706812      5.555386
  C      -1.363255     -6.571259      4.821242
  C      -2.114386     -7.049377      3.620717
  H      -1.059215     -7.436103      5.427518
  H      -0.448319     -6.015982      4.543503
  H      -2.967435     -7.660617      3.942704
  H      -1.493264     -7.641749      2.932354
  H      -5.993934     -6.156420      2.243389
  H      -5.217171     -6.683998      3.743004
  H      -3.881131     -5.741696      1.165596
  H      -3.769305     -7.370044      1.886232
  H      -1.315070     -3.433593      0.973640
  H      -2.805534     -4.268453      0.507964
  H      -0.736182     -5.052074      2.623103
  H      -1.338974     -6.009281      1.241908
  C      -3.333376     -2.032784      1.945535
  C      -3.161219     -1.606596      0.582259
  C      -3.527461     -0.362871      0.129683
  C      -3.401672     -0.123755     -1.348030
  O      -2.616714     -0.749037     -2.040268
  C      -4.104547      0.605628      1.020852
  C      -4.381652      1.996646      0.641159
  O      -4.015015      2.523432     -0.400281
  C      -4.335056      0.218538      2.322849
  C      -3.984330     -1.065716      2.816284
  C      -4.318337     -1.322347      4.149520
  O      -4.178144     -2.412475      4.792062
  C      -6.196891     -3.816665      3.164615
  C      -6.800045     -3.211366      4.289974
  C      -7.935963     -2.407111      4.223796
  C      -8.359741     -1.800991      5.513176
  O      -9.121488     -0.859488      5.644099
  C      -8.573740     -2.192014      2.975279
  C      -9.836720     -1.423686      2.793307
  O     -10.268396     -1.135326      1.686243
  C      -7.997711     -2.789394      1.856815
  C      -6.829874     -3.567359      1.899151
  C      -6.327912     -3.933329      0.561272
  O      -5.267775     -4.478232      0.282143
  C      -2.020714     -5.534458      6.875807
  C      -0.815057     -6.002906      7.469477
  C      -0.545334     -5.851580      8.817701
  C       0.759891     -6.422509      9.302810
  O       1.724547     -6.538340      8.567737
  C      -1.497582     -5.251923      9.697935
  C      -1.229547     -4.975616     11.119756
  O      -0.132984     -5.064193     11.651126
  C      -2.701716     -4.831435      9.157699
  C      -2.963363     -4.921290      7.776304
  C      -4.226110     -4.531807      7.291237
  O      -4.517501     -4.412713      6.068693
  H      -2.766559     -2.292391     -0.164048
  H      -4.088683      0.631309     -1.779835
  H      -4.963209      2.571194      1.403840
  H      -4.794611      0.927739      3.017648
  H      -4.797436     -0.512363      4.720931
  H      -6.352989     -3.406640      5.263527
  H      -7.878764     -2.276917      6.405357
  H     -10.375950     -1.133371      3.716860
  H      -8.481294     -2.617351      0.890684
  H      -7.016770     -3.614272     -0.256946
  H      -0.032403     -6.462800      6.868669
  H       0.777699     -6.771651     10.354519
  H      -2.129135     -4.660781     11.703464
  H      -3.459575     -4.381312      9.805501
  H      -5.044828     -4.363704      8.010879
  N      -1.769691     -3.244557      4.621701
  H      -1.326313     -2.353902      4.365296
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668080-ClHz/orca E -6312.968276868367
  N      -2.902596     -3.239478      2.348681
  C      -2.118876     -4.019500      1.384442
  C      -1.604418     -5.278753      2.036123
  N      -2.674329     -5.850700      2.902634
  C      -3.865356     -6.258436      2.082805
  C      -5.124026     -5.973940      2.868027
  N      -5.092785     -4.605739      3.398679
  Mo     -3.243551     -4.191014      4.353377
  N      -2.319689     -5.707132      5.553561
  C      -1.415916     -6.600816      4.830263
  C      -2.169319     -7.056054      3.621897
  H      -1.147886     -7.471662      5.444950
  H      -0.477861     -6.079759      4.561964
  H      -3.042362     -7.643029      3.935419
  H      -1.561853     -7.664861      2.936042
  H      -5.999458     -6.128779      2.221032
  H      -5.226546     -6.684713      3.710904
  H      -3.885182     -5.677072      1.162547
  H      -3.775191     -7.326020      1.834389
  H      -1.260067     -3.432800      1.021080
  H      -2.736228     -4.261230      0.505918
  H      -0.728963     -5.076160      2.665803
  H      -1.323300     -6.023512      1.274748
  C      -3.311105     -2.036369      1.938986
  C      -3.110547     -1.610137      0.578591
  C      -3.475283     -0.369412      0.116490
  C      -3.318143     -0.128580     -1.357892
  O      -2.494061     -0.727101     -2.027207
  C      -4.077860      0.595755      0.993375
  C      -4.347108      1.984029      0.599857
  O      -3.939515      2.505282     -0.429137
  C      -4.331639      0.210941      2.291106
  C      -3.983862     -1.070691      2.793813
  C      -4.339089     -1.322085      4.122343
  O      -4.203789     -2.406162      4.774096
  C      -6.216751     -3.815552      3.184502
  C      -6.838640     -3.242818      4.315351
  C      -7.986291     -2.454022      4.252294
  C      -8.434814     -1.882704      5.549366
  O      -9.207587     -0.951933      5.689852
  C      -8.612244     -2.221433      3.001408
  C      -9.883992     -1.466690      2.820439
  O     -10.305847     -1.161749      1.714392
  C      -8.013777     -2.784160      1.876826
  C      -6.835637     -3.546244      1.916987
  C      -6.306292     -3.868195      0.577770
  O      -5.227462     -4.375793      0.302038
  C      -2.036017     -5.527376      6.871834
  C      -0.822970     -5.999185      7.447345
  C      -0.531484     -5.843151      8.790878
  C       0.780660     -6.413293      9.257452
  O       1.738444     -6.513229      8.511670
  C      -1.468354     -5.238527      9.681729
  C      -1.176415     -4.960379     11.098780
  O      -0.065997     -5.024252     11.603804
  C      -2.680005     -4.816245      9.159740
  C      -2.962909     -4.907389      7.782251
  C      -4.231682     -4.515524      7.312409
  O      -4.525449     -4.379867      6.094651
  H      -2.692153     -2.293074     -0.156628
  H      -4.034424      0.584048     -1.813630
  H      -4.931775      2.570492      1.350142
  H      -4.805491      0.919863      2.976065
  H      -4.826315     -0.510301      4.684430
  H      -6.400366     -3.453155      5.289304
  H      -7.942410     -2.357102      6.435659
  H     -10.444731     -1.214651      3.742130
  H      -8.485858     -2.594492      0.908514
  H      -6.981237     -3.526153     -0.242524
  H      -0.053215     -6.464236      6.835121
  H       0.808872     -6.780374     10.302627
  H      -2.060046     -4.621539     11.692555
  H      -3.425839     -4.362954      9.818746
  H      -5.045525     -4.356274      8.039426
  N      -1.797939     -3.223793      4.670000
  H      -1.382528     -2.316714      4.423509
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668080-ClHz/orca E -6312.968682830051
  N      -2.879438     -3.240042      2.345382
  C      -2.072346     -4.021496      1.403063
  C      -1.590414     -5.289154      2.064397
  N      -2.689861     -5.839728      2.903039
  C      -3.871127     -6.219520      2.056217
  C      -5.134586     -5.952915      2.836726
  N      -5.107091     -4.597454      3.401380
  Mo     -3.258537     -4.176270      4.353438
  N      -2.358273     -5.703445      5.550810
  C      -1.472775     -6.626017      4.839588
  C      -2.227427     -7.059910      3.623681
  H      -1.243049     -7.501898      5.462541
  H      -0.512847     -6.140640      4.582153
  H      -3.118228     -7.623758      3.929604
  H      -1.632586     -7.683975      2.940687
  H      -6.004851     -6.090231      2.178727
  H      -5.246948     -6.684127      3.660354
  H      -3.882138     -5.611439      1.153179
  H      -3.776970     -7.279238      1.776715
  H      -1.201224     -3.436673      1.067386
  H      -2.662888     -4.258026      0.504603
  H      -0.726959     -5.102093      2.715343
  H      -1.303784     -6.039558      1.310816
  C      -3.279026     -2.037619      1.924397
  C      -3.040352     -1.612150      0.569206
  C      -3.394125     -0.372231      0.096277
  C      -3.188459     -0.127039     -1.371921
  O      -2.325678     -0.704170     -2.009689
  C      -4.024852      0.590643      0.954488
  C      -4.280122      1.977656      0.546751
  O      -3.857353      2.483561     -0.483710
  C      -4.310617      0.209076      2.245944
  C      -3.972154     -1.070542      2.760480
  C      -4.351971     -1.312135      4.084423
  O      -4.225793     -2.389403      4.747152
  C      -6.240259     -3.812472      3.208070
  C      -6.884871     -3.293901      4.351340
  C      -8.049498     -2.528569      4.301066
  C      -8.524257     -2.010732      5.611459
  O      -9.335443     -1.117231      5.773762
  C      -8.667410     -2.267616      3.052649
  C      -9.953989     -1.534659      2.882752
  O     -10.364372     -1.191393      1.784020
  C      -8.045880     -2.777738      1.915685
  C      -6.850977     -3.513699      1.943439
  C      -6.293881     -3.764193      0.599856
  O      -5.205632     -4.247277      0.319095
  C      -2.054808     -5.512584      6.865094
  C      -0.839027     -5.996576      7.427266
  C      -0.523268     -5.829157      8.763887
  C       0.790393     -6.407429      9.215626
  O       1.735914     -6.517088      8.456259
  C      -1.438532     -5.203518      9.660371
  C      -1.118641     -4.913868     11.069750
  O      -0.005163     -5.011766     11.561581
  C      -2.653884     -4.774138      9.154547
  C      -2.960588     -4.874177      7.782245
  C      -4.233905     -4.477647      7.325926
  O      -4.532590     -4.338871      6.111832
  H      -2.595471     -2.293148     -0.151709
  H      -3.917901      0.551721     -1.857692
  H      -4.895433      2.568166      1.267987
  H      -4.799555      0.919573      2.918084
  H      -4.847617     -0.496863      4.634015
  H      -6.456596     -3.532605      5.322438
  H      -8.039213     -2.510933      6.487203
  H     -10.528841     -1.324558      3.806012
  H      -8.511018     -2.563334      0.949446
  H      -6.983419     -3.441611     -0.215916
  H      -0.087265     -6.479974      6.807983
  H       0.827703     -6.779633     10.258632
  H      -1.991851     -4.583832     11.682943
  H      -3.383192     -4.306760      9.821828
  H      -5.041709     -4.312008      8.058175
  N      -1.822947     -3.205468      4.704629
  H      -1.430508     -2.286286      4.463661
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668080-ClHz/orca E -6312.969302065484
  N      -2.858944     -3.240604      2.344803
  C      -2.021340     -4.018013      1.425957
  C      -1.570450     -5.296561      2.091705
  N      -2.699517     -5.837186      2.898679
  C      -3.867645     -6.188042      2.022809
  C      -5.140732     -5.941623      2.793200
  N      -5.118996     -4.601972      3.397025
  Mo     -3.272333     -4.176094      4.347711
  N      -2.386182     -5.707689      5.548739
  C      -1.518651     -6.654171      4.845448
  C      -2.273852     -7.069047      3.621572
  H      -1.322092     -7.535073      5.472913
  H      -0.542368     -6.198744      4.597920
  H      -3.179392     -7.614343      3.917921
  H      -1.686653     -7.704054      2.941802
  H      -6.002793     -6.057528      2.119841
  H      -5.266876     -6.694878      3.594251
  H      -3.864947     -5.550741      1.139569
  H      -3.766706     -7.238357      1.710713
  H      -1.138133     -3.433067      1.123413
  H      -2.582541     -4.246318      0.506460
  H      -0.723845     -5.124292      2.767578
  H      -1.271571     -6.045383      1.341327
  C      -3.258121     -2.041888      1.917164
  C      -2.982719     -1.610553      0.571330
  C      -3.339072     -0.374983      0.090291
  C      -3.088154     -0.123658     -1.370036
  O      -2.173441     -0.658978     -1.970600
  C      -4.010822      0.576068      0.929703
  C      -4.272759      1.959045      0.511742
  O      -3.826054      2.467223     -0.507711
  C      -4.327370      0.190365      2.212859
  C      -3.985671     -1.084936      2.736559
  C      -4.393080     -1.325895      4.054060
  O      -4.267488     -2.398372      4.725285
  C      -6.256261     -3.816715      3.219527
  C      -6.900953     -3.322845      4.372808
  C      -8.071154     -2.564440      4.336624
  C      -8.546197     -2.069611      5.656246
  O      -9.360404     -1.181744      5.834272
  C      -8.693995     -2.288277      3.094515
  C      -9.987104     -1.562216      2.938383
  O     -10.401522     -1.204970      1.845595
  C      -8.072037     -2.774861      1.947150
  C      -6.871417     -3.502132      1.960819
  C      -6.316772     -3.726447      0.610855
  O      -5.217738     -4.176961      0.317600
  C      -2.067722     -5.505218      6.859298
  C      -0.851383     -5.997261      7.415493
  C      -0.519496     -5.818843      8.746735
  C       0.793352     -6.404844      9.191232
  O       1.734430     -6.517847      8.426558
  C      -1.420435     -5.175414      9.644621
  C      -1.082418     -4.875280     11.048029
  O       0.036477     -4.975922     11.526906
  C      -2.637660     -4.742536      9.147403
  C      -2.959236     -4.853148      7.779553
  C      -4.236003     -4.456602      7.330443
  O      -4.541575     -4.322881      6.117980
  H      -2.503740     -2.283376     -0.135613
  H      -3.820428      0.532251     -1.883002
  H      -4.914139      2.544810      1.213884
  H      -4.844106      0.894020      2.871467
  H      -4.911396     -0.514937      4.588848
  H      -6.468001     -3.572944      5.339198
  H      -8.047200     -2.572319      6.522797
  H     -10.565304     -1.377531      3.865049
  H      -8.542498     -2.549696      0.985840
  H      -7.006459     -3.380744     -0.195433
  H      -0.112118     -6.496899      6.793802
  H       0.837827     -6.769414     10.236921
  H      -1.944262     -4.524743     11.666137
  H      -3.356596     -4.263737      9.818212
  H      -5.040676     -4.286189      8.065327
  N      -1.847676     -3.198078      4.724576
  H      -1.444938     -2.278931      4.500267
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668080-ClHz/orca E -6312.969860732342
  N      -2.848781     -3.237728      2.356633
  C      -1.980423     -4.005275      1.459822
  C      -1.556052     -5.293537      2.124576
  N      -2.709529     -5.834207      2.899758
  C      -3.861641     -6.161231      1.996135
  C      -5.150491     -5.940898      2.751192
  N      -5.137099     -4.622318      3.399928
  Mo     -3.292600     -4.180108      4.347986
  N      -2.411119     -5.718619      5.552336
  C      -1.565616     -6.688774      4.852227
  C      -2.316803     -7.077635      3.620815
  H      -1.404248     -7.578343      5.478336
  H      -0.574371     -6.263299      4.616226
  H      -3.235541     -7.607181      3.904569
  H      -1.734567     -7.718971      2.942215
  H      -5.998994     -6.032105      2.057388
  H      -5.295064     -6.718534      3.524884
  H      -3.846894     -5.495892      1.133552
  H      -3.746516     -7.200565      1.652541
  H      -1.086938     -3.419462      1.190997
  H      -2.513393     -4.222921      0.520842
  H      -0.728068     -5.132895      2.824547
  H      -1.240550     -6.035078      1.373835
  C      -3.247464     -2.042634      1.922438
  C      -2.940007     -1.603755      0.586189
  C      -3.304844     -0.374066      0.096085
  C      -3.017677     -0.117344     -1.357041
  O      -2.067616     -0.622900     -1.927895
  C      -4.015978      0.563573      0.917502
  C      -4.297632      1.939665      0.489446
  O      -3.832444      2.458964     -0.516111
  C      -4.355472      0.172949      2.193348
  C      -4.006194     -1.096677      2.725957
  C      -4.432073     -1.335448      4.038200
  O      -4.305183     -2.401932      4.718736
  C      -6.272168     -3.831584      3.226156
  C      -6.918664     -3.347769      4.382156
  C      -8.087736     -2.587280      4.348695
  C      -8.564949     -2.099388      5.670227
  O      -9.386129     -1.218949      5.853114
  C      -8.707970     -2.301120      3.107891
  C     -10.000964     -1.573874      2.953829
  O     -10.406211     -1.195540      1.864686
  C      -8.083758     -2.777004      1.956842
  C      -6.882852     -3.503801      1.968165
  C      -6.322529     -3.714020      0.617952
  O      -5.214112     -4.140853      0.324816
  C      -2.073833     -5.505538      6.855672
  C      -0.861627     -6.014788      7.408070
  C      -0.508589     -5.821931      8.731576
  C       0.795722     -6.431093      9.169677
  O       1.723766     -6.581039      8.395174
  C      -1.385348     -5.144446      9.629352
  C      -1.023058     -4.828591     11.023314
  O       0.101108     -4.936644     11.487910
  C      -2.600793     -4.699147      9.139858
  C      -2.942131     -4.827687      7.779245
  C      -4.222397     -4.426994      7.340578
  O      -4.547472     -4.316122      6.130501
  H      -2.427957     -2.267127     -0.106744
  H      -3.748595      0.524215     -1.890213
  H      -4.955391      2.517468      1.183409
  H      -4.900173      0.867836      2.838850
  H      -4.970929     -0.527671      4.557020
  H      -6.486200     -3.602392      5.348016
  H      -8.075737     -2.615705      6.534665
  H     -10.577773     -1.389833      3.881748
  H      -8.553423     -2.544560      0.996790
  H      -7.010046     -3.358625     -0.186206
  H      -0.141755     -6.543671      6.787077
  H       0.845001     -6.778925     10.221016
  H      -1.867353     -4.437339     11.641719
  H      -3.303519     -4.197759      9.811756
  H      -5.017485     -4.237805      8.081665
  N      -1.877328     -3.195367      4.745354
  H      -1.461008     -2.278173      4.539353
