54
Coordinates from ORCA-job OLEVEH-r2scan-3c E -1425.169924834307
  P       5.454800     13.646500     16.262900
  O       6.989700     15.046500     11.719100
  H       7.553600     14.811800     11.171800
  O       3.386500     15.944800     16.880900
  H       4.191900     15.931300     16.727000
  B       6.387400     15.240300     16.777300
  H       7.313500     15.161200     16.536900
  H       6.312800     15.362300     17.726000
  H       6.003600     15.995500     16.325900
  N       5.443700     13.360100     14.626900
  C       4.630000     12.252700     14.116800
  H       3.716400     12.537100     14.036400
  H       4.680800     11.511700     14.724400
  H       4.957800     11.983800     13.255000
  C       6.531000     13.891200     12.466000
  H       5.914000     13.372800     11.908100
  C       5.761300     14.457000     13.684500
  H       6.355600     15.084200     14.147600
  C       4.508000     15.225400     13.268900
  H       3.986300     14.687700     12.668500
  H       4.763800     16.039700     12.828000
  H       3.987700     15.433600     14.047700
  C       7.683200     13.008900     12.876900
  C       7.760600     11.702800     12.460200
  H       7.115600     11.353400     11.887100
  C       8.833200     10.887100     12.910200
  H       8.883300      9.995700     12.649200
  C       9.788700     11.416200     13.728700
  H      10.482100     10.875700     14.034800
  C       9.741600     12.699700     14.096200
  H      10.415500     13.053400     14.629300
  C       8.696100     13.503000     13.688200
  H       8.669500     14.391100     13.962300
  C       6.274400     12.238500     17.048800
  C       7.122100     11.396900     16.337600
  H       7.213300     11.493200     15.417200
  C       7.832000     10.412200     17.009200
  H       8.385600      9.837400     16.530500
  C       7.727000     10.275300     18.372400
  H       8.217900      9.622100     18.815100
  C       6.890500     11.111000     19.079200
  H       6.809300     11.014000     20.000900
  C       6.171800     12.091000     18.423800
  H       5.614300     12.656900     18.908600
  C       3.744000     13.540500     16.875900
  C       2.936800     14.672600     17.057700
  C       1.598400     14.528000     17.431400
  H       1.068500     15.282400     17.555200
  C       1.060900     13.278700     17.616400
  H       0.163700     13.196000     17.848400
  C       1.823800     12.154900     17.463800
  H       1.455600     11.312100     17.598700
  C       3.154400     12.295000     17.105000
  H       3.675000     11.530300     17.012200
54
Coordinates from ORCA-job OLEVEH-r2scan-3c E -1425.396417183882
  P       5.453921     13.648584     16.264479
  O       6.988017     15.049359     11.722732
  H       7.580603     14.803969     11.148061
  O       3.374203     15.953290     16.884840
  H       4.220218     15.949126     16.722583
  B       6.387025     15.243130     16.775684
  H       7.348082     15.157107     16.524975
  H       6.307658     15.367901     17.761234
  H       5.988363     16.026678     16.305167
  N       5.443403     13.360233     14.627241
  C       4.628023     12.251202     14.116056
  H       3.691033     12.541109     14.032099
  H       4.679841     11.492029     14.738795
  H       4.965146     11.974871     13.234127
  C       6.531895     13.892598     12.466833
  H       5.903553     13.363585     11.896513
  C       5.761274     14.456623     13.684766
  H       6.366982     15.096170     14.157358
  C       4.507163     15.224752     13.265019
  H       3.973146     14.673792     12.649142
  H       4.769968     16.058504     12.813080
  H       3.972878     15.439253     14.062069
  C       7.686487     13.012256     12.876332
  C       7.764697     11.703348     12.454838
  H       7.097965     11.343871     11.862678
  C       8.835522     10.886858     12.899093
  H       8.885741      9.967228     12.625406
  C       9.796088     11.414220     13.721003
  H      10.512754     10.854738     14.033821
  C       9.747794     12.707134     14.095665
  H      10.443663     13.072796     14.646946
  C       8.698952     13.510468     13.689561
  H       8.668842     14.427511     13.974158
  C       6.271775     12.238861     17.051786
  C       7.118411     11.395757     16.338241
  H       7.211847     11.495786     15.387360
  C       7.828315     10.408412     17.009001
  H       8.398700      9.814385     16.513521
  C       7.723537     10.270808     18.375666
  H       8.229934      9.594857     18.832424
  C       6.886898     11.109461     19.085262
  H       6.803197     11.009418     20.037310
  C       6.168383     12.092066     18.429417
  H       5.593589     12.677401     18.930437
  C       3.741940     13.544510     16.878665
  C       2.931369     14.677470     17.060876
  C       1.593294     14.531357     17.435191
  H       1.045767     15.310481     17.562822
  C       1.056682     13.278778     17.621249
  H       0.130182     13.192184     17.861486
  C       1.824993     12.152776     17.467720
  H       1.447339     11.281040     17.607213
  C       3.155909     12.295805     17.107975
  H       3.695938     11.507292     17.011722
54
Coordinates from ORCA-job OLEVEH-r2scan-3c E -1425.558237063238
  P       5.452329     13.650273     16.266650
  O       6.985582     15.052210     11.727529
  H       7.599197     14.799376     11.133890
  O       3.366446     15.960728     16.886921
  H       4.242325     15.963959     16.718337
  B       6.385444     15.246660     16.773987
  H       7.384898     15.151830     16.511436
  H       6.299517     15.372681     17.800374
  H       5.970163     16.061416     16.281850
  N       5.443019     13.359243     14.627430
  C       4.626057     12.247963     14.115633
  H       3.663355     12.542106     14.027092
  H       4.679205     11.469444     14.754870
  H       4.973492     11.962664     13.212458
  C       6.533582     13.893255     12.467882
  H       5.893460     13.351738     11.883158
  C       5.760878     14.454752     13.684505
  H       6.378924     15.108405     14.167740
  C       4.505865     15.221917     13.258386
  H       3.958827     14.656687     12.625545
  H       4.776068     16.076493     12.794161
  H       3.955370     15.444099     14.074110
  C       7.691481     13.016053     12.876468
  C       7.771923     11.703899     12.449468
  H       7.083871     11.334477     11.838012
  C       8.840294     10.887415     12.887008
  H       8.890729      9.940209     12.599500
  C       9.806514     11.412690     13.713460
  H      10.546625     10.834380     14.032294
  C       9.755795     12.716595     14.096783
  H      10.472846     13.094348     14.666626
  C       8.702767     13.519483     13.692506
  H       8.667842     14.464974     13.987940
  C       6.268969     12.238345     17.055298
  C       7.114376     11.394511     16.337960
  H       7.209212     11.499366     15.356943
  C       7.825218     10.403823     17.006248
  H       8.411985      9.791435     16.492878
  C       7.721375     10.264203     18.377015
  H       8.243451      9.565322     18.846670
  C       6.884499     11.105400     19.091161
  H       6.798929     11.001549     20.073269
  C       6.165334     12.091298     18.436020
  H       5.573599     12.695390     18.954039
  C       3.739034     13.548230     16.882299
  C       2.927333     14.683270     17.063707
  C       1.589229     14.538832     17.438821
  H       1.026285     15.344037     17.569240
  C       1.050999     13.283588     17.627379
  H       0.095315     13.195035     17.876048
  C       1.823885     12.153151     17.473707
  H       1.435937     11.253319     17.618580
  C       3.155419     12.296706     17.112739
  H       3.713826     11.483967     17.013671
54
Coordinates from ORCA-job OLEVEH-r2scan-3c E -1425.704334839456
  P       5.448002     13.652046     16.270741
  O       6.978808     15.053903     11.736673
  H       7.621809     14.790887     11.119933
  O       3.359359     15.973067     16.889029
  H       4.275102     15.986231     16.711012
  B       6.382388     15.252942     16.769492
  H       7.441823     15.138589     16.485751
  H       6.283232     15.375120     17.861390
  H       5.940953     16.117496     16.241945
  N       5.440469     13.354945     14.627481
  C       4.619814     12.240380     14.117883
  H       3.616448     12.537092     14.020930
  H       4.675458     11.432970     14.783184
  H       4.982703     11.937150     13.183447
  C       6.537135     13.890716     12.470409
  H       5.881580     13.326647     11.861441
  C       5.757425     14.447312     13.682217
  H       6.394375     15.124228     14.181708
  C       4.501869     15.210947     13.240042
  H       3.935342     14.623456     12.580959
  H       4.783288     16.096311     12.754852
  H       3.923040     15.448858     14.080952
  C       7.702600     13.022824     12.880709
  C       7.791834     11.705925     12.446876
  H       7.074147     11.319738     11.807057
  C       8.857184     10.894255     12.874486
  H       8.910852      9.907479     12.565903
  C       9.830330     11.418586     13.708348
  H      10.606667     10.815499     14.035556
  C       9.770478     12.738654     14.104734
  H      10.516026     13.136240     14.702807
  C       8.709195     13.537588     13.701918
  H       8.663036     14.524194     14.012985
  C       6.263472     12.234569     17.059493
  C       7.104474     11.391282     16.332165
  H       7.198514     11.506701     15.307488
  C       7.817876     10.393284     16.991368
  H       8.426628      9.755781     16.447984
  C       7.718119     10.246920     18.368109
  H       8.263280      9.512597     18.852888
  C       6.883549     11.090655     19.093829
  H       6.797950     10.978534     20.119536
  C       6.162344     12.083819     18.444668
  H       5.547818     12.713979     18.990951
  C       3.732403     13.555567     16.890568
  C       2.922835     14.695733     17.069368
  C       1.584582     14.557963     17.447261
  H       1.003263     15.404043     17.580273
  C       1.040739     13.300697     17.642632
  H       0.042829     13.212766     17.905441
  C       1.818193     12.161366     17.489406
  H       1.413752     11.221809     17.644326
  C       3.150222     12.301130     17.124756
  H       3.733287     11.451733     17.022339
54
Coordinates from ORCA-job OLEVEH-r2scan-3c E -1425.755694947035
  P       5.441483     13.648921     16.271961
  O       6.965654     15.045816     11.742226
  H       7.632588     14.774374     11.113875
  O       3.366276     15.988980     16.885880
  H       4.310260     16.005763     16.696578
  B       6.385398     15.253297     16.757109
  H       7.495603     15.109343     16.447667
  H       6.273790     15.360965     17.909252
  H       5.922261     16.165528     16.198813
  N       5.429868     13.343652     14.624413
  C       4.597264     12.232410     14.125619
  H       3.560436     12.530044     14.023505
  H       4.653952     11.402609     14.812706
  H       4.966789     11.904576     13.167373
  C       6.541501     13.879082     12.474088
  H       5.883668     13.286146     11.843501
  C       5.742889     14.429636     13.673742
  H       6.392312     15.128736     14.185378
  C       4.488731     15.183066     13.206734
  H       3.908168     14.574051     12.528294
  H       4.777023     16.089980     12.698218
  H       3.880590     15.441946     14.060904
  C       7.718860     13.032779     12.897908
  C       7.829289     11.710606     12.470403
  H       7.091578     11.299430     11.811654
  C       8.898916     10.917377     12.895726
  H       8.966253      9.898452     12.576110
  C       9.871382     11.454683     13.732054
  H      10.683512     10.843817     14.068904
  C       9.787903     12.786915     14.130747
  H      10.549095     13.210666     14.751992
  C       8.714503     13.569905     13.721393
  H       8.648961     14.590150     14.038001
  C       6.256461     12.221256     17.053173
  C       7.086316     11.380712     16.308452
  H       7.174518     11.512961     15.250061
  C       7.801693     10.370626     16.948469
  H       8.423105      9.716582     16.372860
  C       7.710423     10.209554     18.328060
  H       8.272189      9.440900     18.816172
  C       6.886932     11.053688     19.072993
  H       6.807789     10.928648     20.132656
  C       6.164249     12.059007     18.440351
  H       5.537067     12.707332     19.017206
  C       3.724946     13.566954     16.901480
  C       2.925980     14.716426     17.076148
  C       1.588260     14.592432     17.462761
  H       1.001025     15.476486     17.595941
  C       1.033885     13.339147     17.672392
  H       0.004376     13.259831     17.954155
  C       1.807089     12.188684     17.519337
  H       1.385094     11.221225     17.688867
  C       3.137269     12.314752     17.143982
  H       3.733480     11.432297     17.039455
54
Coordinates from ORCA-job OLEVEH-r2scan-3c E -1425.763291678791
  P       5.439796     13.635097     16.262103
  O       6.953587     15.033267     11.738652
  H       7.630014     14.757747     11.106772
  O       3.389234     16.001575     16.853435
  H       4.342810     16.012240     16.646577
  B       6.405916     15.234956     16.733158
  H       7.537884     15.062368     16.396345
  H       6.296771     15.322596     17.920192
  H       5.932586     16.180343     16.166847
  N       5.410393     13.325535     14.611433
  C       4.542364     12.238110     14.128810
  H       3.495540     12.555055     14.036458
  H       4.589362     11.395538     14.821852
  H       4.894428     11.888064     13.156957
  C       6.548194     13.865648     12.476956
  H       5.908565     13.242274     11.834970
  C       5.716398     14.407696     13.657672
  H       6.359725     15.123284     14.178264
  C       4.462328     15.140287     13.165104
  H       3.879350     14.510050     12.486541
  H       4.747239     16.049739     12.632443
  H       3.835656     15.419856     14.016791
  C       7.737253     13.050856     12.928072
  C       7.871132     11.719588     12.533278
  H       7.124952     11.274363     11.881409
  C       8.953757     10.956198     12.970066
  H       9.040779      9.918706     12.664741
  C       9.919648     11.526458     13.794322
  H      10.757371     10.931397     14.143371
  C       9.806822     12.866885     14.170319
  H      10.566190     13.321231     14.798104
  C       8.721697     13.622937     13.741235
  H       8.636367     14.662606     14.040086
  C       6.252022     12.194980     17.029294
  C       7.074938     11.361334     16.269661
  H       7.166629     11.516673     15.199639
  C       7.784870     10.335761     16.889920
  H       8.413617      9.682585     16.293787
  C       7.689502     10.149666     18.266622
  H       8.250197      9.355121     18.747478
  C       6.876352     10.989855     19.027873
  H       6.798498     10.847468     20.100397
  C       6.159661     12.011067     18.413913
  H       5.527433     12.661322     19.010618
  C       3.727193     13.576887     16.908708
  C       2.942804     14.737800     17.072381
  C       1.608559     14.632114     17.478946
  H       1.027994     15.539307     17.605050
  C       1.045213     13.388791     17.720216
  H       0.006773     13.324770     18.028494
  C       1.805969     12.227604     17.571373
  H       1.372317     11.253669     17.766322
  C       3.130093     12.333075     17.172411
  H       3.724159     11.430802     17.071259
54
Coordinates from ORCA-job OLEVEH-r2scan-3c E -1425.764030735033
  P       5.439424     13.629606     16.264291
  O       6.957438     15.038751     11.745764
  H       7.617567     14.758949     11.096677
  O       3.386956     15.998662     16.817483
  H       4.343438     16.008469     16.610353
  B       6.407670     15.229941     16.738829
  H       7.547975     15.049860     16.393616
  H       6.294373     15.299158     17.938824
  H       5.930255     16.190624     16.174564
  N       5.409116     13.319891     14.610598
  C       4.518542     12.251737     14.132442
  H       3.471728     12.581399     14.052913
  H       4.560695     11.400032     14.818786
  H       4.853876     11.898536     13.152459
  C       6.557490     13.869140     12.482754
  H       5.924947     13.237992     11.836765
  C       5.711972     14.403975     13.658649
  H       6.349960     15.123664     14.184567
  C       4.458243     15.127700     13.160359
  H       3.864859     14.485586     12.498163
  H       4.739530     16.026893     12.604365
  H       3.835423     15.429187     14.011042
  C       7.749326     13.060382     12.935833
  C       7.867844     11.718202     12.574391
  H       7.099065     11.258857     11.954170
  C       8.955836     10.960083     13.005850
  H       9.032328      9.912412     12.722417
  C       9.940807     11.544130     13.796811
  H      10.786609     10.953068     14.141831
  C       9.839561     12.892657     14.144651
  H      10.611843     13.356985     14.754322
  C       8.752899     13.645633     13.714853
  H       8.679980     14.695909     13.989454
  C       6.252080     12.186869     17.027366
  C       7.086290     11.366367     16.266479
  H       7.189616     11.537914     15.197146
  C       7.793393     10.335494     16.880544
  H       8.436564      9.694435     16.281384
  C       7.680588     10.129014     18.252750
  H       8.236950      9.325421     18.730372
  C       6.858072     10.957304     19.016009
  H       6.770367     10.801554     20.088859
  C       6.144740     11.984216     18.408071
  H       5.501549     12.625570     19.008005
  C       3.726381     13.575791     16.909693
  C       2.942142     14.738932     17.055599
  C       1.608475     14.637456     17.466999
  H       1.028417     15.550199     17.580033
  C       1.046644     13.398408     17.729261
  H       0.007698     13.339111     18.046842
  C       1.806678     12.235539     17.592143
  H       1.372502     11.261580     17.801576
  C       3.128901     12.335125     17.187081
  H       3.723278     11.428830     17.092644
54
Coordinates from ORCA-job OLEVEH-r2scan-3c E -1425.764222107807
  P       5.444962     13.619843     16.258132
  O       6.948678     15.049216     11.752250
  H       7.593818     14.773020     11.087432
  O       3.422699     16.007851     16.819707
  H       4.380837     16.007561     16.617934
  B       6.429818     15.213324     16.728957
  H       7.571426     15.016581     16.377878
  H       6.315515     15.273414     17.935406
  H       5.960665     16.186621     16.165448
  N       5.408198     13.305740     14.602767
  C       4.519754     12.232674     14.135598
  H       3.466641     12.547062     14.081289
  H       4.587635     11.374013     14.811662
  H       4.836941     11.890644     13.145153
  C       6.556087     13.872621     12.480516
  H       5.940635     13.232507     11.826296
  C       5.690314     14.393670     13.648264
  H       6.310959     15.127392     14.176079
  C       4.426617     15.089407     13.141461
  H       3.834789     14.425495     12.499865
  H       4.691877     15.977322     12.560387
  H       3.804392     15.405398     13.987573
  C       7.752075     13.078629     12.946773
  C       7.880502     11.732739     12.602531
  H       7.115574     11.261477     11.986263
  C       8.971540     10.986578     13.046604
  H       9.057598      9.936938     12.772911
  C       9.947503     11.584973     13.837608
  H      10.797074     11.004390     14.190889
  C       9.833145     12.934632     14.173742
  H      10.595715     13.408471     14.788482
  C       8.745762     13.677151     13.727825
  H       8.663777     14.729472     13.992429
  C       6.251894     12.172695     17.018289
  C       7.075531     11.348867     16.250019
  H       7.170796     11.522448     15.180363
  C       7.778767     10.310807     16.855833
  H       8.414890      9.668731     16.250059
  C       7.671736     10.099918     18.227689
  H       8.222635      9.288828     18.699136
  C       6.860776     10.932027     18.998665
  H       6.779492     10.774169     20.071749
  C       6.151441     11.966463     18.398841
  H       5.517384     12.610910     19.005139
  C       3.733568     13.581486     16.907998
  C       2.963426     14.753764     17.055847
  C       1.629530     14.666701     17.471010
  H       1.062058     15.587289     17.585228
  C       1.054418     13.434637     17.734914
  H       0.016646     13.387623     18.058422
  C       1.800093     12.263316     17.593728
  H       1.354820     11.294135     17.802334
  C       3.121797     12.347541     17.184213
  H       3.703678     11.434019     17.082112
54
Coordinates from ORCA-job OLEVEH-r2scan-3c E -1425.764301228698
  P       5.446983     13.628600     16.277424
  O       6.970713     15.088234     11.788710
  H       7.565247     14.814366     11.078795
  O       3.388977     15.996144     16.778626
  H       4.350191     16.005669     16.593444
  B       6.414145     15.231382     16.763078
  H       7.565584     15.035963     16.426267
  H       6.275226     15.275693     17.973615
  H       5.949232     16.212076     16.195238
  N       5.436064     13.308226     14.618966
  C       4.551221     12.235834     14.147142
  H       3.493947     12.536093     14.112610
  H       4.638267     11.364657     14.804332
  H       4.856744     11.913899     13.146444
  C       6.564174     13.898172     12.484942
  H       5.936755     13.283523     11.818137
  C       5.709403     14.404020     13.669489
  H       6.334424     15.132329     14.199330
  C       4.442261     15.103033     13.184207
  H       3.823489     14.434300     12.575352
  H       4.699085     15.973751     12.575607
  H       3.846583     15.444824     14.038772
  C       7.751367     13.073263     12.918069
  C       7.844684     11.729804     12.552588
  H       7.057492     11.284665     11.946274
  C       8.929011     10.954748     12.962206
  H       8.989063      9.909244     12.669306
  C       9.931680     11.520513     13.743600
  H      10.777372     10.919306     14.067868
  C       9.849806     12.864961     14.104971
  H      10.630254     13.311277     14.716560
  C       8.771303     13.637818     13.689771
  H       8.716511     14.686692     13.971496
  C       6.258513     12.192988     17.053325
  C       7.121760     11.392276     16.304495
  H       7.245597     11.577723     15.240892
  C       7.826138     10.362583     16.923133
  H       8.494654      9.741180     16.332578
  C       7.679912     10.136691     18.288769
  H       8.228982      9.331092     18.769889
  C       6.830235     10.946388     19.040863
  H       6.719788     10.778380     20.108956
  C       6.120517     11.973043     18.428369
  H       5.457302     12.599921     19.020153
  C       3.727521     13.575030     16.902682
  C       2.942486     14.740583     17.026449
  C       1.604155     14.642100     17.425835
  H       1.027169     15.558166     17.520072
  C       1.039952     13.407169     17.697406
  H       0.000367     13.352515     18.010956
  C       1.800154     12.243059     17.578293
  H       1.363280     11.271901     17.791297
  C       3.125620     12.337424     17.183899
  H       3.717542     11.429903     17.096154
54
Coordinates from ORCA-job OLEVEH-r2scan-3c E -1425.764403842677
  P       5.445202     13.626322     16.269112
  O       6.961772     15.069215     11.773308
  H       7.554140     14.791553     11.063443
  O       3.410467     16.004874     16.815507
  H       4.369692     16.008751     16.624380
  B       6.424603     15.222239     16.751526
  H       7.570023     15.022549     16.406319
  H       6.296210     15.265029     17.960627
  H       5.962324     16.205217     16.191851
  N       5.425363     13.305033     14.611438
  C       4.539076     12.231186     14.143911
  H       3.481721     12.529760     14.118994
  H       4.633552     11.359194     14.798094
  H       4.837018     11.914118     13.140267
  C       6.560455     13.884233     12.481706
  H       5.939435     13.258528     11.820336
  C       5.700315     14.397223     13.658529
  H       6.322500     15.129050     14.185983
  C       4.433921     15.092175     13.162928
  H       3.818567     14.417464     12.558246
  H       4.692801     15.957185     12.547917
  H       3.835406     15.440388     14.011918
  C       7.752008     13.073733     12.931218
  C       7.858942     11.726642     12.583292
  H       7.080615     11.267254     11.977631
  C       8.948273     10.966817     13.008242
  H       9.018527      9.918719     12.730302
  C       9.944241     11.552964     13.783546
  H      10.794206     10.964496     14.117476
  C       9.849855     12.901911     14.125332
  H      10.625339     13.364266     14.729894
  C       8.764141     13.658305     13.698510
  H       8.698750     14.709712     13.965129
  C       6.254411     12.186104     17.038225
  C       7.110613     11.382681     16.283381
  H       7.230525     11.569460     15.220178
  C       7.812412     10.348028     16.896753
  H       8.472541      9.723083     16.301916
  C       7.672494     10.120963     18.262987
  H       8.220229      9.312930     18.739728
  C       6.830052     10.933311     19.020739
  H       6.723236     10.763319     20.088107
  C       6.121945     11.964295     18.413483
  H       5.464598     12.592403     19.009060
  C       3.729456     13.579371     16.904316
  C       2.954752     14.749468     17.049132
  C       1.618132     14.656851     17.455100
  H       1.049433     15.575399     17.565418
  C       1.045284     13.422690     17.712830
  H       0.007350     13.372040     18.029869
  C       1.795571     12.254081     17.574609
  H       1.352476     11.284451     17.777541
  C       3.119795     12.343145     17.174322
  H       3.704137     11.433022     17.073094
54
Coordinates from ORCA-job OLEVEH-r2scan-3c E -1425.764434884818
  P       5.448203     13.624010     16.265792
  O       6.956585     15.071041     11.772235
  H       7.537880     14.794219     11.052919
  O       3.421927     16.009863     16.816972
  H       4.379395     16.010600     16.619726
  B       6.435479     15.215268     16.746439
  H       7.577170     15.011056     16.398095
  H       6.311179     15.256694     17.954241
  H       5.977446     16.200083     16.191215
  N       5.427746     13.300554     14.608904
  C       4.546870     12.220870     14.143270
  H       3.486662     12.509236     14.132675
  H       4.657974     11.345320     14.789887
  H       4.836539     11.915734     13.133989
  C       6.556425     13.884791     12.479238
  H       5.937980     13.258364     11.816727
  C       5.695126     14.394387     13.656366
  H       6.314549     15.129226     14.182870
  C       4.423330     15.082475     13.163500
  H       3.808875     14.401634     12.565057
  H       4.675892     15.945616     12.543452
  H       3.827154     15.430775     14.013796
  C       7.749376     13.077895     12.932703
  C       7.863043     11.731353     12.584860
  H       7.090541     11.269357     11.974373
  C       8.952486     10.975370     13.016247
  H       9.027301      9.927549     12.739825
  C       9.942301     11.565225     13.796939
  H      10.792000     10.979699     14.135822
  C       9.841900     12.914380     14.137398
  H      10.613142     13.380004     14.744290
  C       8.755081     13.666465     13.705489
  H       8.683618     14.717121     13.972163
  C       6.253770     12.181951     17.035251
  C       7.109892     11.377750     16.280636
  H       7.230761     11.564563     15.217778
  C       7.809496     10.341728     16.894170
  H       8.467761      9.715142     16.299505
  C       7.668333     10.114350     18.260376
  H       8.215111      9.306169     18.737210
  C       6.825775     10.927201     19.017714
  H       6.717080     10.756348     20.084450
  C       6.119159     11.959183     18.410125
  H       5.461787     12.587265     19.005096
  C       3.732988     13.582916     16.901770
  C       2.962719     14.755465     17.050829
  C       1.626727     14.667082     17.459451
  H       1.061784     15.587112     17.573578
  C       1.049535     13.434128     17.714118
  H       0.011854     13.386312     18.031404
  C       1.795051     12.262893     17.570743
  H       1.348714     11.294648     17.771479
  C       3.119115     12.348161     17.168849
  H       3.700313     11.436597     17.065694
54
Coordinates from ORCA-job OLEVEH-r2scan-3c E -1425.764454161021
  P       5.448148     13.625494     16.266960
  O       6.956901     15.071761     11.773890
  H       7.515706     14.794269     11.037046
  O       3.431622     16.012408     16.848543
  H       4.389129     16.011804     16.652839
  B       6.434765     15.216870     16.748096
  H       7.574916     15.012223     16.399028
  H       6.310583     15.254639     17.955075
  H       5.978148     16.202766     16.196668
  N       5.432948     13.297681     14.610761
  C       4.552584     12.216590     14.146501
  H       3.490647     12.498827     14.151142
  H       4.676976     11.336239     14.784443
  H       4.831782     11.923146     13.131056
  C       6.555308     13.884413     12.477863
  H       5.934698     13.261410     11.814403
  C       5.697176     14.392314     13.658255
  H       6.318101     15.127058     14.183469
  C       4.423073     15.079944     13.170118
  H       3.803326     14.394880     12.581904
  H       4.672533     15.937811     12.541416
  H       3.833700     15.434667     14.022464
  C       7.748068     13.074516     12.927941
  C       7.858130     11.727654     12.580379
  H       7.083339     11.266746     11.972097
  C       8.947372     10.969873     13.009101
  H       9.018890      9.921582     12.733869
  C       9.940840     11.558429     13.786338
  H      10.790263     10.971397     14.123265
  C       9.844448     12.908438     14.125579
  H      10.619139     13.373509     14.728390
  C       8.757423     13.662081     13.696720
  H       8.688432     14.713028     13.962536
  C       6.254371     12.185941     17.040612
  C       7.121206     11.388102     16.291129
  H       7.249044     11.577421     15.229528
  C       7.822110     10.355199     16.908325
  H       8.487698      9.732778     16.317539
  C       7.672147     10.124738     18.273188
  H       8.220604      9.319499     18.752919
  C       6.819035     10.931312     19.025414
  H       6.703051     10.757939     20.090934
  C       6.110696     11.959977     18.413995
  H       5.445130     12.583048     19.004972
  C       3.731866     13.583234     16.898413
  C       2.966016     14.756565     17.062270
  C       1.629132     14.668201     17.467667
  H       1.068133     15.588868     17.594864
  C       1.046254     13.433937     17.702919
  H       0.007586     13.385744     18.016762
  C       1.787010     12.261620     17.543333
  H       1.336015     11.292474     17.728410
  C       3.112452     12.347179     17.145926
  H       3.690229     11.434960     17.030427
54
Coordinates from ORCA-job OLEVEH-r2scan-3c E -1425.764465248852
  P       5.448390     13.626611     16.267126
  O       6.957832     15.074299     11.775442
  H       7.501958     14.796823     11.027487
  O       3.429233     16.014158     16.848404
  H       4.385928     16.014411     16.647971
  B       6.437879     15.215966     16.748956
  H       7.577160     15.008366     16.398955
  H       6.313993     15.251080     17.956139
  H       5.983759     16.204019     16.199814
  N       5.435862     13.296936     14.610937
  C       4.556449     12.215006     14.146723
  H       3.493064     12.492304     14.161724
  H       4.690229     11.330846     14.777929
  H       4.828697     11.930175     13.126847
  C       6.556214     13.886008     12.477297
  H       5.935361     13.264218     11.812733
  C       5.698161     14.392337     13.658493
  H       6.319107     15.127473     14.183541
  C       4.423292     15.079093     13.171416
  H       3.801194     14.391295     12.588472
  H       4.671291     15.933953     12.537744
  H       3.836659     15.437761     14.024250
  C       7.748897     13.074974     12.926111
  C       7.855248     11.726896     12.582497
  H       7.077365     11.265364     11.978204
  C       8.944489     10.968372     13.010014
  H       9.013305      9.918932     12.737510
  C       9.941586     11.557358     13.782172
  H      10.791140     10.969611     14.118286
  C       9.848644     12.908587     14.117725
  H      10.626350     13.374188     14.716665
  C       8.761802     13.662977     13.689806
  H       8.695646     14.715156     13.952341
  C       6.252878     12.186621     17.041928
  C       7.128363     11.395009     16.295887
  H       7.263874     11.589402     15.235890
  C       7.828132     10.362140     16.914258
  H       8.500998      9.744635     16.326108
  C       7.668045     10.125181     18.276889
  H       8.215765      9.319718     18.757631
  C       6.805911     10.925256     19.025655
  H       6.681921     10.746788     20.089677
  C       6.098753     11.954004     18.412948
  H       5.425677     12.571957     19.001233
  C       3.731899     13.585099     16.897569
  C       2.965409     14.757863     17.062749
  C       1.628933     14.668295     17.469350
  H       1.067280     15.588683     17.597596
  C       1.047206     13.433552     17.704574
  H       0.008748     13.384454     18.019804
  C       1.788584     12.261821     17.543775
  H       1.338347     11.292105     17.729104
  C       3.113576     12.348468     17.145342
  H       3.692419     11.436597     17.030004
54
Coordinates from ORCA-job OLEVEH-r2scan-3c E -1425.764468610714
  P       5.449034     13.626265     16.267965
  O       6.957697     15.078151     11.778263
  H       7.498070     14.802083     11.026924
  O       3.430748     16.014863     16.849217
  H       4.387338     16.014598     16.647174
  B       6.437584     15.216103     16.749278
  H       7.576907     15.009072     16.398378
  H       6.314762     15.251184     17.956745
  H       5.981919     16.203732     16.200561
  N       5.438395     13.296023     14.611820
  C       4.561281     12.212521     14.147065
  H       3.496966     12.487041     14.163805
  H       4.698364     11.327711     14.776969
  H       4.832997     11.930070     13.126218
  C       6.556220     13.888339     12.477387
  H       5.935248     13.267980     11.811304
  C       5.698005     14.392235     13.659570
  H       6.318139     15.128181     14.184678
  C       4.421510     15.076857     13.174019
  H       3.800617     14.388388     12.590190
  H       4.667331     15.933406     12.541569
  H       3.834432     15.432905     14.027923
  C       7.748614     13.075760     12.924034
  C       7.852963     11.727893     12.579222
  H       7.073655     11.267638     11.975283
  C       8.941512     10.967523     13.005292
  H       9.009043      9.918096     12.731286
  C       9.939603     11.554233     13.777719
  H      10.788545     10.964779     14.113192
  C       9.848345     12.905117     14.115022
  H      10.626841     13.368993     14.714764
  C       8.762591     13.661495     13.688012
  H       8.697919     14.713712     13.951854
  C       6.253050     12.186577     17.044217
  C       7.132315     11.397679     16.299911
  H       7.270237     11.593401     15.240210
  C       7.832614     10.365737     16.919130
  H       8.509150      9.750528     16.332265
  C       7.669066     10.126892     18.281005
  H       8.217183      9.321761     18.762478
  C       6.803222     10.924353     19.028179
  H       6.676774     10.744610     20.091970
  C       6.095693     11.952291     18.414545
  H       5.419568     12.568466     19.001703
  C       3.731990     13.585692     16.897002
  C       2.966113     14.758718     17.062392
  C       1.629231     14.669574     17.467914
  H       1.067675     15.590288     17.596367
  C       1.046715     13.435096     17.702129
  H       0.007908     13.386404     18.017189
  C       1.787406     12.263041     17.540867
  H       1.336281     11.293249     17.725215
  C       3.112576     12.349151     17.143127
  H       3.690939     11.436745     17.027183
54
Coordinates from ORCA-job OLEVEH-r2scan-3c E -1425.764469948135
  P       5.449231     13.626279     16.268172
  O       6.957441     15.078959     11.779180
  H       7.496023     14.803591     11.026307
  O       3.431726     16.015875     16.852411
  H       4.388133     16.015320     16.648984
  B       6.438175     15.216070     16.748250
  H       7.577417     15.008558     16.397135
  H       6.316160     15.252598     17.955766
  H       5.982208     16.203074     16.198785
  N       5.439023     13.295443     14.612173
  C       4.562000     12.211785     14.147671
  H       3.497594     12.486135     14.164836
  H       4.699588     11.326996     14.777537
  H       4.833310     11.929570     13.126642
  C       6.556350     13.888512     12.477348
  H       5.935761     13.268297     11.810695
  C       5.697622     14.391612     13.659577
  H       6.317205     15.128160     14.184489
  C       4.420507     15.075005     13.174067
  H       3.800777     14.386398     12.589117
  H       4.665533     15.932642     12.542806
  H       3.832644     15.429450     14.028149
  C       7.748776     13.075877     12.923639
  C       7.852462     11.727798     12.579524
  H       7.072735     11.267433     11.976078
  C       8.940819     10.967160     13.005681
  H       9.007967      9.917557     12.731938
  C       9.939294     11.553745     13.777605
  H      10.788047     10.964021     14.113251
  C       9.848592     12.904744     14.114411
  H      10.627289     13.368455     14.714149
  C       8.763184     13.661433     13.687173
  H       8.699023     14.713853     13.950635
  C       6.252871     12.186430     17.044666
  C       7.134465     11.399678     16.300870
  H       7.273707     11.596786     15.241536
  C       7.835124     10.367911     16.919917
  H       8.513750      9.754468     16.333476
  C       7.669601     10.127151     18.281211
  H       8.217884      9.321945     18.762534
  C       6.801547     10.922571     19.027963
  H       6.673699     10.741410     20.091411
  C       6.093723     11.950383     18.414455
  H       5.415896     12.565118     19.001287
  C       3.732063     13.586522     16.897185
  C       2.966635     14.759672     17.063748
  C       1.629645     14.670557     17.469071
  H       1.068240     15.591299     17.598481
  C       1.046596     13.436135     17.701911
  H       0.007752     13.387557     18.017099
  C       1.786669     12.263928     17.539114
  H       1.334972     11.294072     17.722119
  C       3.111827     12.349927     17.141449
  H       3.689617     11.437279     17.024013
54
Coordinates from ORCA-job OLEVEH-r2scan-3c E -1425.764471096506
  P       5.449341     13.626479     16.268484
  O       6.956946     15.079285     11.779552
  H       7.493132     14.804489     11.024831
  O       3.433438     16.017259     16.857722
  H       4.389506     16.016253     16.652490
  B       6.438323     15.216426     16.747279
  H       7.577448     15.009021     16.395458
  H       6.317835     15.254585     17.954889
  H       5.981210     16.202517     16.197229
  N       5.439910     13.295118     14.612574
  C       4.564255     12.210339     14.148099
  H       3.499537     12.483407     14.165155
  H       4.702973     11.325798     14.777995
  H       4.835870     11.928564     13.127072
  C       6.556252     13.888368     12.477084
  H       5.935985     13.268093     11.810180
  C       5.697222     14.391076     13.659349
  H       6.316377     15.128360     14.183628
  C       4.419439     15.073192     13.173860
  H       3.800935     14.384662     12.587629
  H       4.663665     15.932024     12.544028
  H       3.830787     15.425982     14.028052
  C       7.748685     13.075814     12.923299
  C       7.851219     11.727118     12.581235
  H       7.070920     11.266282     11.978906
  C       8.939205     10.966301     13.008069
  H       9.005457      9.916251     12.735844
  C       9.938483     11.553301     13.778593
  H      10.786896     10.963444     14.114779
  C       9.848965     12.904842     14.113316
  H      10.628131     13.368750     14.712275
  C       8.763966     13.661711     13.685412
  H       8.700690     14.714556     13.947367
  C       6.252541     12.186332     17.044961
  C       7.137230     11.402635     16.301540
  H       7.278097     11.601846     15.242846
  C       7.838434     10.370947     16.920046
  H       8.519633      9.760017     16.333977
  C       7.670349     10.127251     18.280516
  H       8.218879      9.321940     18.761363
  C       6.799253     10.919634     19.026938
  H       6.669482     10.736179     20.089740
  C       6.090950     11.947434     18.413935
  H       5.410872     12.559948     19.000452
  C       3.732041     13.587566     16.897428
  C       2.967461     14.760958     17.066127
  C       1.630341     14.671950     17.471224
  H       1.069375     15.592710     17.602241
  C       1.046374     13.437591     17.701782
  H       0.007549     13.389224     18.017016
  C       1.785541     12.265114     17.536749
  H       1.333080     11.295272     17.717850
  C       3.110713     12.350937     17.139231
  H       3.687700     11.438045     17.020006
54
Coordinates from ORCA-job OLEVEH-r2scan-3c E -1425.764471519097
  P       5.449461     13.626556     16.268404
  O       6.956936     15.079352     11.779721
  H       7.492296     14.804867     11.024340
  O       3.434173     16.017856     16.859887
  H       4.390021     16.016769     16.653845
  B       6.438686     15.216585     16.746294
  H       7.577746     15.009083     16.394192
  H       6.318892     15.255861     17.953931
  H       5.981185     16.202185     16.195610
  N       5.440161     13.294893     14.612541
  C       4.564647     12.209877     14.148316
  H       3.499936     12.482770     14.165338
  H       4.703535     11.325462     14.778271
  H       4.836208     11.928000     13.127355
  C       6.556112     13.888192     12.476743
  H       5.936034     13.268110     11.809556
  C       5.696980     14.390725     13.659079
  H       6.316067     15.128254     14.183038
  C       4.418943     15.072454     13.173651
  H       3.800743     14.384035     12.587083
  H       4.662910     15.931634     12.544243
  H       3.830131     15.424842     14.027841
  C       7.748459     13.075601     12.923179
  C       7.851113     11.726894     12.581091
  H       7.071337     11.266166     11.978128
  C       8.938726     10.965954     13.008609
  H       9.004958      9.915941     12.736510
  C       9.937564     11.552842     13.779840
  H      10.785619     10.962902     14.116580
  C       9.848057     12.904424     14.114403
  H      10.626863     13.368218     14.713803
  C       8.763349     13.661403     13.685884
  H       8.699931     14.714173     13.947854
  C       6.252518     12.186348     17.044871
  C       7.138722     11.404087     16.301643
  H       7.280382     11.604292     15.243325
  C       7.840294     10.372546     16.919950
  H       8.522619      9.762823     16.334050
  C       7.671060     10.127534     18.280063
  H       8.219870      9.322405     18.760752
  C       6.798436     10.918434     19.026278
  H       6.667738     10.733909     20.088713
  C       6.089798     11.946143     18.413469
  H       5.408659     12.557543     18.999788
  C       3.732183     13.587986     16.897488
  C       2.967963     14.761482     17.067257
  C       1.630846     14.672495     17.472401
  H       1.070162     15.593244     17.604200
  C       1.046498     13.438132     17.701960
  H       0.007720     13.389832     18.017136
  C       1.785329     12.265550     17.535934
  H       1.332650     11.295747     17.716301
  C       3.110493     12.351354     17.138394
  H       3.687181     11.438433     17.018571
