57
Coordinates from ORCA-job FOLREF-r2scan-3c E -1464.395740460396
  P       1.512200      9.331800      5.093600
  B       0.520000      7.805100      5.733400
  H      -0.402100      7.896100      5.484600
  H       0.590900      7.756000      6.689200
  H       0.878500      7.005100      5.343200
  O       3.130900      6.715100      7.159800
  H       2.388200      7.058300      7.212300
  O      -0.136700      7.348900      0.974300
  H      -0.714600      7.446400      0.400400
  N       1.536100      9.465900      3.441900
  C       0.329000      8.640100      1.408600
  C       1.236800      8.296800      2.595400
  C       2.493500      7.585100      2.110400
  H       3.045100      8.204400      1.626200
  H       2.248100      6.858000      1.534700
  H       2.980100      7.246100      2.865500
  C       2.311700     10.539900      2.802000
  H       3.188400     10.214800      2.583600
  H       2.386900     11.282400      3.403800
  H       1.866000     10.821500      1.999500
  C      -0.808200      9.570400      1.720100
  C      -0.862400     10.841100      1.166500
  H      -0.188700     11.114300      0.585800
  C      -1.893300     11.705500      1.460200
  H      -1.906600     12.554500      1.080200
  C      -2.905200     11.324400      2.311800
  H      -3.594100     11.912900      2.523500
  C      -2.879200     10.035500      2.854400
  H      -3.564800      9.756700      3.417400
  C      -1.855100      9.187900      2.563200
  H      -1.851600      8.334700      2.934000
  C       0.643200     10.783700      5.730900
  C       0.682000     11.072300      7.099700
  H       1.211700     10.560900      7.667700
  C      -0.064100     12.117400      7.609300
  H      -0.039300     12.299600      8.521000
  C      -0.846300     12.893600      6.780600
  H      -1.338300     13.599700      7.131000
  C      -0.897500     12.617600      5.428700
  H      -1.425200     13.140200      4.867500
  C      -0.160600     11.558400      4.903000
  H      -0.207700     11.367900      3.993900
  C       3.236900      9.566200      5.689400
  C       3.704900     10.891500      5.816400
  H       3.115000     11.596200      5.673300
  C       5.018700     11.173100      6.148200
  H       5.302700     12.054400      6.232000
  C       5.900200     10.140600      6.351400
  H       6.787900     10.319900      6.562200
  C       5.464300      8.833400      6.242200
  H       6.066400      8.138500      6.382700
  C       4.132000      8.536400      5.923100
  C       3.740000      7.087800      5.929800
  H       3.121200      6.919600      5.201800
  H       4.527900      6.541400      5.784200
  H       0.822400      8.924500      0.770300
  H       0.639100      7.649600      3.174400
57
Coordinates from ORCA-job FOLREF-r2scan-3c E -1464.637555045078
  P       1.512402      9.331628      5.095527
  B       0.520924      7.804831      5.735007
  H      -0.434080      7.902506      5.475488
  H       0.595926      7.757424      6.725829
  H       0.893075      6.975795      5.330726
  O       3.131849      6.708090      7.163972
  H       2.353497      7.067149      7.218673
  O      -0.138338      7.345831      0.971591
  H      -0.743964      7.449185      0.371075
  N       1.536135      9.464985      3.441624
  C       0.328772      8.638221      1.406758
  C       1.237757      8.295118      2.595759
  C       2.496609      7.583955      2.111008
  H       3.060829      8.217429      1.615137
  H       2.246459      6.839289      1.522388
  H       2.994678      7.238090      2.883907
  C       2.312431     10.540144      2.800417
  H       3.210441     10.209308      2.576644
  H       2.388662     11.300679      3.415488
  H       1.855586     10.827632      1.979489
  C      -0.809595      9.566714      1.719045
  C      -0.864892     10.838719      1.165029
  H      -0.170625     11.121953      0.566386
  C      -1.900325     11.702569      1.460181
  H      -1.916058     12.578239      1.068948
  C      -2.913199     11.317051      2.313100
  H      -3.625149     11.921736      2.531639
  C      -2.884615     10.027476      2.855423
  H      -3.591097      9.738231      3.435754
  C      -1.855262      9.179246      2.562807
  H      -1.849057      8.298964      2.944104
  C       0.644716     10.786261      5.732071
  C       0.685577     11.074017      7.101689
  H       1.231453     10.545479      7.686834
  C      -0.059055     12.121364      7.612841
  H      -0.032354     12.308946      8.552985
  C      -0.841779     12.900122      6.782346
  H      -1.347947     13.629393      7.143581
  C      -0.893756     12.623244      5.428531
  H      -1.436786     13.162542      4.849817
  C      -0.158481     11.562168      4.902640
  H      -0.207530     11.365483      3.965242
  C       3.237161      9.566533      5.692218
  C       3.703568     10.891960      5.818800
  H       3.095154     11.618349      5.670986
  C       5.018273     11.173539      6.151178
  H       5.310614     12.082531      6.237430
  C       5.902174     10.138468      6.355275
  H       6.817613     10.323135      6.572924
  C       5.465679      8.829877      6.245856
  H       6.085911      8.112794      6.390782
  C       4.133446      8.533208      5.926432
  C       3.740604      7.082467      5.932298
  H       3.108858      6.909920      5.188952
  H       4.544969      6.524436      5.785407
  H       0.850881      8.942018      0.729802
  H       0.638560      7.643657      3.178360
57
Coordinates from ORCA-job FOLREF-r2scan-3c E -1464.811818601522
  P       1.511391      9.331116      5.097180
  B       0.519382      7.804484      5.735652
  H      -0.471811      7.912082      5.462810
  H       0.599037      7.760818      6.765838
  H       0.906456      6.942534      5.316042
  O       3.136378      6.697100      7.169872
  H       2.330618      7.066478      7.224940
  O      -0.141524      7.343659      0.966253
  H      -0.767932      7.453962      0.346561
  N       1.535573      9.463496      3.439998
  C       0.328141      8.636983      1.402999
  C       1.238335      8.292824      2.594666
  C       2.499571      7.581696      2.110433
  H       3.078435      8.229987      1.601774
  H       2.244420      6.817840      1.507541
  H       3.010261      7.227914      2.902680
  C       2.313299     10.539830      2.798181
  H       3.235140     10.203842      2.568722
  H       2.390287     11.320208      3.427583
  H       1.844817     10.834230      1.956933
  C      -0.811109      9.563809      1.717271
  C      -0.867578     10.837950      1.163864
  H      -0.152790     11.132109      0.546998
  C      -1.908189     11.701054      1.462013
  H      -1.926980     12.604172      1.060389
  C      -2.921835     11.309289      2.316650
  H      -3.657435     11.929680      2.543031
  C      -2.890236     10.018745      2.857462
  H      -3.617506      9.718104      3.455347
  C      -1.854715      9.169647      2.561905
  H      -1.844994      8.261459      2.952677
  C       0.645490     10.789942      5.732278
  C       0.688468     11.076564      7.102793
  H       1.250061     10.530037      7.705317
  C      -0.053920     12.127038      7.615717
  H      -0.025215     12.319912      8.584687
  C      -0.836484     12.909349      6.782623
  H      -1.356341     13.662598      7.154530
  C      -0.888972     12.631407      5.426462
  H      -1.446727     13.188117      4.829631
  C      -0.156145     11.567738      4.900674
  H      -0.207025     11.364758      3.934644
  C       3.236458      9.566529      5.695737
  C       3.700252     10.892159      5.821726
  H       3.072791     11.640166      5.668834
  C       5.015720     11.174740      6.155103
  H       5.315592     12.112052      6.243653
  C       5.903164     10.137374      6.360743
  H       6.846472     10.328097      6.585631
  C       5.466752      8.826878      6.251128
  H       6.105670      8.087657      6.400858
  C       4.135120      8.529058      5.931039
  C       3.743558      7.075019      5.936076
  H       3.098047      6.895877      5.175478
  H       4.567308      6.505296      5.788689
  H       0.873256      8.958789      0.694264
  H       0.637041      7.635848      3.181617
57
Coordinates from ORCA-job FOLREF-r2scan-3c E -1464.973046726959
  P       1.507775      9.330306      5.098725
  B       0.512250      7.804577      5.734697
  H      -0.534685      7.935274      5.436801
  H       0.599611      7.774074      6.828092
  H       0.922352      6.888529      5.293013
  O       3.146514      6.672698      7.177901
  H       2.302926      7.052683      7.230711
  O      -0.147352      7.343655      0.952358
  H      -0.801578      7.469941      0.309447
  N       1.534135      9.460461      3.434916
  C       0.327917      8.636859      1.394181
  C       1.240205      8.288362      2.590199
  C       2.505537      7.577660      2.106826
  H       3.108244      8.247232      1.577830
  H       2.243999      6.783865      1.481875
  H       3.036936      7.211412      2.928074
  C       2.314698     10.538747      2.794720
  H       3.275335     10.199538      2.557515
  H       2.390345     11.350372      3.445468
  H       1.829871     10.844638      1.921555
  C      -0.812901      9.559579      1.716398
  C      -0.873508     10.838752      1.168043
  H      -0.130493     11.152548      0.524160
  C      -1.923191     11.697463      1.475342
  H      -1.949683     12.642109      1.061887
  C      -2.935541     11.290067      2.332716
  H      -3.707494     11.930142      2.573522
  C      -2.896214      9.997468      2.867293
  H      -3.652092      9.676378      3.491068
  C      -1.849990      9.149577      2.562853
  H      -1.831624      8.199085      2.963666
  C       0.645593     10.799086      5.728898
  C       0.690934     11.084600      7.100288
  H       1.273358     10.510722      7.729280
  C      -0.046105     12.141834      7.614611
  H      -0.014745     12.343001      8.625593
  C      -0.825575     12.930469      6.775532
  H      -1.363807     13.720530      7.161506
  C      -0.877699     12.649808      5.415997
  H      -1.454468     13.232893      4.791105
  C      -0.150668     11.580475      4.892163
  H      -0.203517     11.367508      3.884462
  C       3.233734      9.565956      5.702693
  C       3.693288     10.891169      5.828626
  H       3.038531     11.671122      5.668263
  C       5.009491     11.175367      6.164905
  H       5.319479     12.154269      6.257241
  C       5.902251     10.134921      6.373507
  H       6.885967     10.334455      6.610291
  C       5.465794      8.821778      6.262346
  H       6.131660      8.049920      6.419490
  C       4.136189      8.520943      5.939727
  C       3.748537      7.060825      5.940993
  H       3.083276      6.868673      5.152427
  H       4.604270      6.474626      5.795471
  H       0.902700      8.990996      0.641851
  H       0.636531      7.620103      3.185086
57
Coordinates from ORCA-job FOLREF-r2scan-3c E -1465.037086194836
  P       1.502906      9.333778      5.095347
  B       0.494583      7.813698      5.728669
  H      -0.600796      7.982069      5.396639
  H       0.584941      7.815350      6.884067
  H       0.924136      6.838985      5.276534
  O       3.143842      6.633704      7.168663
  H       2.269198      7.016989      7.213563
  O      -0.141866      7.353676      0.925207
  H      -0.818392      7.503613      0.269637
  N       1.536572      9.460046      3.423785
  C       0.333397      8.643393      1.382139
  C       1.250619      8.286679      2.578474
  C       2.519802      7.582007      2.091670
  H       3.140962      8.268730      1.540830
  H       2.255779      6.760482      1.448655
  H       3.076693      7.206612      2.933874
  C       2.319918     10.540405      2.792215
  H       3.320240     10.210234      2.555618
  H       2.383721     11.381855      3.458862
  H       1.827590     10.855653      1.887509
  C      -0.813484      9.551455      1.729039
  C      -0.892309     10.838974      1.197570
  H      -0.133954     11.182400      0.527719
  C      -1.954880     11.679970      1.527040
  H      -2.001396     12.662814      1.112379
  C      -2.955310     11.239972      2.388263
  H      -3.764850     11.884614      2.649946
  C      -2.893032      9.944026      2.907413
  H      -3.664583      9.592466      3.556093
  C      -1.832597      9.110045      2.580926
  H      -1.793263      8.120561      2.980613
  C       0.646685     10.819465      5.711085
  C       0.687670     11.108850      7.081508
  H       1.280515     10.511195      7.738956
  C      -0.041221     12.177683      7.588714
  H      -0.011540     12.390155      8.634352
  C      -0.808400     12.971593      6.736835
  H      -1.359622     13.797606      7.127927
  C      -0.854173     12.683269      5.376111
  H      -1.439585     13.289074      4.720945
  C      -0.135665     11.603856      4.862621
  H      -0.185910     11.377932      3.820615
  C       3.229139      9.563543      5.712670
  C       3.690268     10.884780      5.844996
  H       3.017680     11.696123      5.679523
  C       5.006296     11.163755      6.191000
  H       5.327735     12.176381      6.290989
  C       5.897221     10.117470      6.403811
  H       6.914368     10.318948      6.657774
  C       5.455042      8.805296      6.283772
  H       6.138624      8.001769      6.448673
  C       4.129213      8.506787      5.949698
  C       3.740826      7.043168      5.933469
  H       3.064773      6.840920      5.114732
  H       4.625890      6.443500      5.795070
  H       0.925004      9.049215      0.597292
  H       0.652281      7.602513      3.182102
57
Coordinates from ORCA-job FOLREF-r2scan-3c E -1465.048003519521
  P       1.504289      9.350635      5.080751
  B       0.466114      7.848775      5.714553
  H      -0.647498      8.054853      5.342283
  H       0.540953      7.898800      6.906721
  H       0.901740      6.826962      5.281672
  O       3.092124      6.590407      7.123565
  H       2.201849      6.971349      7.150277
  O      -0.102867      7.382558      0.874300
  H      -0.787534      7.551856      0.215027
  N       1.556456      9.470943      3.404261
  C       0.346225      8.664935      1.371368
  C       1.276739      8.298695      2.556161
  C       2.545225      7.607449      2.052365
  H       3.160592      8.301320      1.474987
  H       2.279977      6.766059      1.410500
  H       3.134575      7.238526      2.894572
  C       2.351217     10.547136      2.788256
  H       3.379207     10.230418      2.581090
  H       2.386817     11.410958      3.452494
  H       1.879448     10.858173      1.853566
  C      -0.818634      9.534145      1.763815
  C      -0.945694     10.828893      1.258629
  H      -0.203006     11.211193      0.565459
  C      -2.024569     11.632171      1.628880
  H      -2.112166     12.635651      1.227013
  C      -2.990150     11.143567      2.504504
  H      -3.828389     11.766059      2.796575
  C      -2.876338      9.844476      3.001625
  H      -3.630560      9.454472      3.676104
  C      -1.799699      9.045493      2.632878
  H      -1.717759      8.035784      3.019778
  C       0.657658     10.856939      5.670722
  C       0.685455     11.160590      7.037554
  H       1.273755     10.555626      7.719738
  C      -0.037571     12.243449      7.524413
  H      -0.015010     12.472568      8.583804
  C      -0.788832     13.033094      6.653127
  H      -1.346239     13.881504      7.033759
  C      -0.823406     12.727049      5.295646
  H      -1.407356     13.336286      4.614947
  C      -0.108913     11.636284      4.803893
  H      -0.153895     11.391235      3.748994
  C       3.227124      9.559181      5.722227
  C       3.703259     10.870911      5.873571
  H       3.035650     11.707455      5.705598
  C       5.017081     11.128496      6.245043
  H       5.354793     12.152063      6.359281
  C       5.889048     10.068071      6.468462
  H       6.919024     10.255040      6.751109
  C       5.429742      8.763797      6.326825
  H       6.107068      7.935079      6.503604
  C       4.109801      8.484448      5.959440
  C       3.705093      7.026019      5.904143
  H       3.038435      6.834634      5.056789
  H       4.600892      6.414600      5.777091
  H       0.930679      9.143636      0.583850
  H       0.695280      7.599337      3.166543
57
Coordinates from ORCA-job FOLREF-r2scan-3c E -1465.049387060292
  P       1.509674      9.353891      5.091227
  B       0.471233      7.857663      5.742135
  H      -0.652464      8.078145      5.364048
  H       0.551330      7.945001      6.947181
  H       0.904735      6.813409      5.323214
  O       3.129080      6.572949      7.114151
  H       2.228288      6.934641      7.153025
  O      -0.089434      7.410346      0.839455
  H      -0.746824      7.596892      0.154478
  N       1.556334      9.472648      3.411470
  C       0.345506      8.680952      1.369694
  C       1.258663      8.302782      2.565147
  C       2.517349      7.592449      2.067402
  H       3.129734      8.263420      1.454002
  H       2.242285      6.727543      1.456084
  H       3.123727      7.249017      2.912766
  C       2.385924     10.523111      2.802987
  H       3.423146     10.196361      2.640599
  H       2.405808     11.406489      3.447867
  H       1.953760     10.822835      1.841391
  C      -0.830005      9.544433      1.748949
  C      -0.964741     10.830881      1.225029
  H      -0.216080     11.211164      0.530578
  C      -2.051563     11.630740      1.577653
  H      -2.143785     12.632595      1.162114
  C      -3.016828     11.145698      2.455090
  H      -3.864796     11.767802      2.734960
  C      -2.896137      9.855004      2.970343
  H      -3.651862      9.468240      3.651548
  C      -1.812952      9.058101      2.616199
  H      -1.725264      8.050412      3.017202
  C       0.664946     10.862714      5.682574
  C       0.718831     11.181082      7.045023
  H       1.334732     10.590959      7.722391
  C      -0.010633     12.256704      7.538108
  H       0.035352     12.499478      8.597793
  C      -0.799802     13.020388      6.677966
  H      -1.368020     13.863839      7.065299
  C      -0.864216     12.696705      5.326033
  H      -1.485730     13.282750      4.651784
  C      -0.138986     11.616463      4.827856
  H      -0.211164     11.353557      3.775028
  C       3.236024      9.563204      5.725059
  C       3.714409     10.873053      5.877202
  H       3.046984     11.715197      5.710454
  C       5.029271     11.127709      6.247604
  H       5.370465     12.154723      6.359022
  C       5.898144     10.065845      6.473017
  H       6.931365     10.250577      6.760598
  C       5.436303      8.763032      6.328063
  H       6.112708      7.928947      6.509199
  C       4.118065      8.485488      5.954970
  C       3.713670      7.028319      5.887353
  H       3.033484      6.840562      5.046041
  H       4.612355      6.419880      5.739083
  H       0.945061      9.192967      0.601111
  H       0.669834      7.610341      3.177580
57
Coordinates from ORCA-job FOLREF-r2scan-3c E -1465.049110105753
  P       1.521361      9.378018      5.040625
  B       0.430319      7.914764      5.684964
  H      -0.685230      8.177873      5.277420
  H       0.492148      8.041334      6.899747
  H       0.839737      6.839344      5.293109
  O       2.975270      6.593336      7.168802
  H       2.080075      6.971914      7.165244
  O      -0.013797      7.492699      0.731402
  H      -0.674189      7.703262      0.056275
  N       1.601779      9.498729      3.360421
  C       0.367350      8.736308      1.349109
  C       1.321740      8.336126      2.499991
  C       2.582597      7.675377      1.944492
  H       3.128154      8.358799      1.281339
  H       2.317752      6.784353      1.365801
  H       3.256490      7.378848      2.756962
  C       2.424649     10.566468      2.779534
  H       3.488029     10.290865      2.701033
  H       2.355537     11.471586      3.392701
  H       2.052494     10.820748      1.779088
  C      -0.834939      9.513247      1.823926
  C      -1.049467     10.818802      1.380988
  H      -0.344110     11.272806      0.683186
  C      -2.152355     11.547228      1.824261
  H      -2.305645     12.567254      1.472724
  C      -3.054182     10.969684      2.712354
  H      -3.916389     11.536344      3.062376
  C      -2.853896      9.659930      3.148473
  H      -3.558590      9.202970      3.842849
  C      -1.754348      8.934554      2.703585
  H      -1.602445      7.911460      3.044878
  C       0.691943     10.908114      5.599545
  C       0.702569     11.240505      6.959288
  H       1.284926     10.648460      7.666018
  C      -0.029115     12.331923      7.413832
  H      -0.015744     12.587457      8.472677
  C      -0.778088     13.095306      6.517959
  H      -1.349329     13.951078      6.876449
  C      -0.798597     12.757762      5.168077
  H      -1.389133     13.342567      4.462570
  C      -0.070017     11.663472      4.709043
  H      -0.104171     11.390975      3.655406
  C       3.238033      9.545495      5.712206
  C       3.760497     10.838863      5.852857
  H       3.133995     11.703593      5.640998
  C       5.069543     11.051492      6.268277
  H       5.447563     12.068458      6.364322
  C       5.884841      9.963360      6.556987
  H       6.912553     10.114848      6.885398
  C       5.377730      8.676417      6.424052
  H       6.011285      7.820014      6.657360
  C       4.067353      8.440193      5.999455
  C       3.607115      7.000235      5.947788
  H       2.943774      6.817852      5.091583
  H       4.485983      6.353874      5.836933
  H       0.920822      9.352618      0.614202
  H       0.775070      7.610141      3.113260
57
Coordinates from ORCA-job FOLREF-r2scan-3c E -1465.050099516896
  P       1.517099      9.369569      5.084491
  B       0.456654      7.896515      5.758719
  H      -0.671490      8.154423      5.386464
  H       0.554276      8.028750      6.970400
  H       0.858172      6.823115      5.356510
  O       3.079677      6.550849      7.063514
  H       2.173522      6.898708      7.080045
  O      -0.045878      7.443883      0.787982
  H      -0.670467      7.648701      0.079430
  N       1.562637      9.484376      3.401694
  C       0.354209      8.696294      1.372119
  C       1.270270      8.310642      2.559181
  C       2.531664      7.615577      2.048180
  H       3.090941      8.264686      1.363984
  H       2.266492      6.703920      1.505536
  H       3.192419      7.348500      2.879984
  C       2.396536     10.533469      2.803214
  H       3.458029     10.250933      2.738801
  H       2.327021     11.452086      3.394138
  H       2.033853     10.767883      1.795960
  C      -0.841552      9.525182      1.770593
  C      -1.003194     10.814943      1.263470
  H      -0.259014     11.218894      0.577453
  C      -2.101653     11.590844      1.631491
  H      -2.212557     12.597098      1.232092
  C      -3.052046     11.076782      2.508276
  H      -3.908651     11.680472      2.801533
  C      -2.905569      9.781959      3.006112
  H      -3.647810      9.374651      3.689930
  C      -1.810899      9.009491      2.635737
  H      -1.702448      7.999095      3.023644
  C       0.685802     10.890756      5.664739
  C       0.743674     11.229476      7.021892
  H       1.364317     10.652635      7.705965
  C       0.008710     12.307289      7.502212
  H       0.059364     12.566704      8.557491
  C      -0.791727     13.050870      6.635449
  H      -1.365788     13.894299      7.013766
  C      -0.858753     12.708039      5.288561
  H      -1.489981     13.275696      4.607579
  C      -0.125606     11.627683      4.803001
  H      -0.194936     11.351708      3.753638
  C       3.245818      9.559970      5.716200
  C       3.740365     10.861394      5.880821
  H       3.089799     11.714896      5.706291
  C       5.051531     11.094328      6.278409
  H       5.406434     12.115888      6.395273
  C       5.897609     10.018806      6.522501
  H       6.926062     10.185873      6.835876
  C       5.419826      8.723998      6.360601
  H       6.078379      7.878247      6.553400
  C       4.107732      8.467941      5.952693
  C       3.686341      7.019071      5.851719
  H       3.018321      6.851451      4.997910
  H       4.579717      6.401966      5.705791
  H       0.945315      9.270262      0.634158
  H       0.698733      7.608562      3.177588
57
Coordinates from ORCA-job FOLREF-r2scan-3c E -1465.050131141705
  P       1.518972      9.363498      5.077991
  B       0.466886      7.879814      5.741685
  H      -0.661183      8.134575      5.378232
  H       0.568674      7.999984      6.950904
  H       0.868648      6.814589      5.329153
  O       3.097687      6.590127      7.165911
  H       2.194424      6.941790      7.198768
  O      -0.055569      7.452006      0.789047
  H      -0.674716      7.651866      0.075375
  N       1.562393      9.492806      3.396360
  C       0.349864      8.707219      1.363295
  C       1.267255      8.322769      2.549308
  C       2.529588      7.629669      2.035821
  H       3.080296      8.277210      1.344771
  H       2.266060      6.713571      1.502145
  H       3.195352      7.371934      2.864957
  C       2.425532     10.525650      2.809434
  H       3.479624     10.218807      2.754434
  H       2.369676     11.442574      3.402927
  H       2.077884     10.770285      1.801123
  C      -0.843555      9.542295      1.756307
  C      -1.001532     10.829345      1.240768
  H      -0.255892     11.226988      0.554986
  C      -2.101854     11.607988      1.597963
  H      -2.211266     12.609597      1.190478
  C      -3.057464     11.100061      2.472870
  H      -3.914957     11.704583      2.756310
  C      -2.913257      9.808656      2.980883
  H      -3.659001      9.406108      3.661381
  C      -1.817057      9.033368      2.620963
  H      -1.711801      8.026371      3.015005
  C       0.678477     10.872898      5.674701
  C       0.753084     11.208127      7.031936
  H       1.389877     10.637086      7.703524
  C       0.014966     12.277231      7.526626
  H       0.079282     12.533821      8.580372
  C      -0.805361     13.015939      6.674475
  H      -1.380350     13.851970      7.063444
  C      -0.890269     12.675826      5.327832
  H      -1.535170     13.239735      4.659245
  C      -0.155700     11.602642      4.827985
  H      -0.240290     11.327931      3.780819
  C       3.246793      9.559709      5.708411
  C       3.748877     10.862599      5.835678
  H       3.104187     11.713052      5.635092
  C       5.063567     11.098995      6.219510
  H       5.424428     12.119963      6.305860
  C       5.905703     10.025635      6.486575
  H       6.935661     10.195308      6.788432
  C       5.420479      8.729310      6.362091
  H       6.075112      7.886773      6.572935
  C       4.103363      8.469800      5.972361
  C       3.671294      7.020732      5.924474
  H       2.977046      6.835096      5.096825
  H       4.555098      6.394520      5.767724
  H       0.941003      9.269922      0.621028
  H       0.696430      7.619379      3.166693
57
Coordinates from ORCA-job FOLREF-r2scan-3c E -1465.050278790441
  P       1.510844      9.373277      5.078319
  B       0.440172      7.902705      5.743053
  H      -0.682746      8.169109      5.373937
  H       0.537865      8.031533      6.951351
  H       0.830015      6.830677      5.339923
  O       3.090683      6.544559      7.085324
  H       2.185099      6.888607      7.121453
  O      -0.038751      7.441893      0.795045
  H      -0.652914      7.637362      0.076381
  N       1.561095      9.498089      3.396429
  C       0.357117      8.698933      1.370805
  C       1.278614      8.321953      2.554292
  C       2.547538      7.638180      2.043557
  H       3.084377      8.282209      1.338959
  H       2.294072      6.710162      1.526822
  H       3.221536      7.402902      2.872291
  C       2.421670     10.533588      2.810373
  H       3.480333     10.240798      2.779838
  H       2.340600     11.458542      3.387911
  H       2.089978     10.757298      1.792566
  C      -0.840614      9.523892      1.772479
  C      -1.006115     10.814270      1.267729
  H      -0.264884     11.220121      0.582935
  C      -2.107820     11.585680      1.636169
  H      -2.223381     12.589287      1.237008
  C      -3.057157     11.067232      2.511751
  H      -3.915290     11.665710      2.803540
  C      -2.904752      9.772827      3.010048
  H      -3.644733      9.362686      3.691329
  C      -1.806942      9.004968      2.639244
  H      -1.694491      7.996806      3.026887
  C       0.679307     10.891580      5.663944
  C       0.754827     11.238925      7.017939
  H       1.386922     10.670554      7.695163
  C       0.023114     12.317651      7.501436
  H       0.087669     12.583455      8.552262
  C      -0.790368     13.054583      6.641057
  H      -1.359302     13.898021      7.021130
  C      -0.875007     12.703228      5.297158
  H      -1.512592     13.266489      4.621933
  C      -0.147783     11.619886      4.808747
  H      -0.230803     11.337171      3.764072
  C       3.237217      9.556928      5.715105
  C       3.736975     10.857398      5.872665
  H       3.091510     11.710614      5.690202
  C       5.049681     11.086936      6.267239
  H       5.408114     12.105662      6.378843
  C       5.892572     10.008961      6.512825
  H       6.920512     10.173150      6.822333
  C       5.410652      8.715043      6.355008
  H       6.066506      7.869375      6.545339
  C       4.095353      8.462659      5.954316
  C       3.669500      7.013982      5.860442
  H       2.980305      6.851127      5.024412
  H       4.556051      6.396265      5.688945
  H       0.941289      9.268837      0.629822
  H       0.714061      7.615767      3.174117
57
Coordinates from ORCA-job FOLREF-r2scan-3c E -1465.050292820982
  P       1.515348      9.377425      5.079605
  B       0.452098      7.907215      5.758941
  H      -0.675499      8.176156      5.402276
  H       0.565559      8.045770      6.966426
  H       0.835143      6.831207      5.357409
  O       3.042010      6.565340      7.082097
  H       2.139712      6.919851      7.095441
  O      -0.023652      7.439687      0.787562
  H      -0.623776      7.634783      0.056821
  N       1.551647      9.502996      3.396292
  C       0.362772      8.696175      1.369363
  C       1.281473      8.322680      2.555477
  C       2.557081      7.648612      2.048097
  H       3.081446      8.288922      1.330234
  H       2.314011      6.708832      1.547274
  H       3.239069      7.434742      2.876645
  C       2.390002     10.553402      2.805215
  H       3.457310     10.290907      2.790096
  H       2.274722     11.484514      3.367938
  H       2.063360     10.752593      1.780357
  C      -0.839887      9.515480      1.768841
  C      -0.999789     10.811817      1.277780
  H      -0.251111     11.225033      0.605127
  C      -2.102323     11.581101      1.648103
  H      -2.212600     12.590475      1.261406
  C      -3.058266     11.054102      2.511314
  H      -3.916461     11.651586      2.805974
  C      -2.912469      9.753077      2.994034
  H      -3.657800      9.336431      3.665926
  C      -1.813659      8.987428      2.621364
  H      -1.705308      7.974478      2.998314
  C       0.685645     10.895303      5.668902
  C       0.763439     11.244528      7.022188
  H       1.398490     10.678485      7.698972
  C       0.028642     12.321065      7.506201
  H       0.094325     12.587983      8.556973
  C      -0.789641     13.053956      6.646941
  H      -1.361319     13.895612      7.027664
  C      -0.875693     12.701080      5.303448
  H      -1.517214     13.260931      4.628599
  C      -0.144824     11.620595      4.814506
  H      -0.227332     11.337114      3.769682
  C       3.245853      9.558392      5.703252
  C       3.756200     10.855586      5.852600
  H       3.118787     11.713462      5.662340
  C       5.069367     11.075532      6.251405
  H       5.436938     12.091944      6.356983
  C       5.900519      9.991410      6.510762
  H       6.928465     10.148316      6.824995
  C       5.407337      8.700775      6.360653
  H       6.054176      7.850003      6.560541
  C       4.092402      8.458386      5.952988
  C       3.650202      7.014495      5.863644
  H       2.973218      6.852852      5.017180
  H       4.531464      6.383268      5.713336
  H       0.947220      9.273973      0.633849
  H       0.720476      7.612234      3.173848
57
Coordinates from ORCA-job FOLREF-r2scan-3c E -1465.050357317139
  P       1.512465      9.377795      5.078240
  B       0.441061      7.910557      5.751361
  H      -0.683613      8.184158      5.391425
  H       0.550629      8.047104      6.958726
  H       0.820337      6.834028      5.350331
  O       3.060853      6.558210      7.099472
  H       2.157353      6.908940      7.126026
  O      -0.022094      7.439966      0.789350
  H      -0.619645      7.631496      0.055566
  N       1.552377      9.507832      3.395220
  C       0.362862      8.698866      1.366968
  C       1.283694      8.328196      2.552616
  C       2.560355      7.656455      2.044314
  H       3.082283      8.297475      1.325420
  H       2.318716      6.715642      1.544786
  H       3.243474      7.444605      2.872348
  C       2.401377     10.553184      2.809618
  H       3.466894     10.283582      2.801667
  H       2.287934     11.484942      3.371604
  H       2.082834     10.753752      1.782675
  C      -0.840840      9.516663      1.766479
  C      -1.004681     10.811513      1.272705
  H      -0.258806     11.224583      0.597025
  C      -2.108487     11.578932      1.643115
  H      -2.222161     12.586895      1.253943
  C      -3.061508     11.051795      2.509506
  H      -3.920502     11.647880      2.804325
  C      -2.911555      9.752348      2.995213
  H      -3.654696      9.335513      3.669269
  C      -1.811675      8.988337      2.622135
  H      -1.700151      7.976593      3.001300
  C       0.684804     10.896186      5.668762
  C       0.768279     11.247693      7.021058
  H       1.406986     10.683504      7.695796
  C       0.034637     12.324385      7.506560
  H       0.104803     12.593105      8.556499
  C      -0.788426     13.054889      6.649878
  H      -1.359227     13.896494      7.031772
  C      -0.880616     12.699325      5.307469
  H      -1.526172     13.257008      4.634816
  C      -0.150857     11.618809      4.817026
  H      -0.238779     11.332714      3.773456
  C       3.241794      9.555091      5.706427
  C       3.752778     10.852452      5.852979
  H       3.115108     11.709889      5.661918
  C       5.066962     11.073136      6.247759
  H       5.434733     12.089629      6.350980
  C       5.899174      9.989506      6.505238
  H       6.928015     10.146970      6.815976
  C       5.405872      8.698656      6.357840
  H       6.053595      7.848430      6.556621
  C       4.089351      8.455199      5.955764
  C       3.649359      7.010042      5.872461
  H       2.960842      6.846574      5.035737
  H       4.530147      6.381537      5.709106
  H       0.945182      9.274587      0.628922
  H       0.723876      7.616453      3.170632
57
Coordinates from ORCA-job FOLREF-r2scan-3c E -1465.050371792498
  P       1.511439      9.382196      5.076115
  B       0.435490      7.916867      5.746573
  H      -0.687329      8.192917      5.385089
  H       0.543699      8.053806      6.953344
  H       0.812030      6.839685      5.347578
  O       3.045823      6.558495      7.097560
  H       2.143352      6.912207      7.120786
  O      -0.014610      7.437543      0.791845
  H      -0.606178      7.623767      0.051810
  N       1.551327      9.516063      3.393195
  C       0.365405      8.700022      1.365049
  C       1.288160      8.334953      2.551111
  C       2.568018      7.667297      2.045035
  H       3.087359      8.308680      1.324618
  H       2.330502      6.723834      1.548409
  H       3.251220      7.460359      2.874339
  C       2.406753     10.558316      2.810566
  H       3.471662     10.286312      2.811230
  H       2.290397     11.492015      3.368848
  H       2.095960     10.755169      1.780630
  C      -0.841037      9.513473      1.765161
  C      -1.009360     10.808580      1.273499
  H      -0.265886     11.224733      0.597095
  C      -2.115417     11.571771      1.645919
  H      -2.233094     12.579730      1.257887
  C      -3.065963     11.040338      2.512487
  H      -3.926775     11.633086      2.808713
  C      -2.911033      9.740917      2.996660
  H      -3.652223      9.320752      3.670801
  C      -1.808987      8.980965      2.621427
  H      -1.693429      7.969211      2.999523
  C       0.685829     10.900906      5.668450
  C       0.778864     11.257597      7.018655
  H       1.424490     10.697709      7.690360
  C       0.046290     12.334338      7.505828
  H       0.124119     12.607272      8.554149
  C      -0.785348     13.059522      6.652969
  H      -1.355082     13.901266      7.036147
  C      -0.887564     12.698338      5.312725
  H      -1.539812     13.251893      4.643089
  C      -0.159240     11.617628      4.820749
  H      -0.255384     11.326651      3.779225
  C       3.240488      9.554037      5.705423
  C       3.755661     10.849889      5.851214
  H       3.120780     11.709125      5.658840
  C       5.070268     11.066402      6.246830
  H       5.441460     12.081682      6.349805
  C       5.898605      9.980095      6.505737
  H       6.927749     10.134407      6.817101
  C       5.401239      8.690750      6.358734
  H       6.046150      7.838554      6.558140
  C       4.084174      8.451478      5.955827
  C       3.639749      7.007535      5.872096
  H       2.953019      6.845738      5.033482
  H       4.518992      6.376142      5.711665
  H       0.944647      9.275035      0.624765
  H       0.729877      7.622050      3.169293
57
Coordinates from ORCA-job FOLREF-r2scan-3c E -1465.050385001212
  P       1.509321      9.385169      5.077639
  B       0.428329      7.923114      5.747885
  H      -0.693009      8.203489      5.387080
  H       0.538148      8.061900      6.953875
  H       0.799276      6.844090      5.351289
  O       3.039086      6.559421      7.108177
  H       2.137213      6.915079      7.132651
  O      -0.003060      7.434421      0.792765
  H      -0.580747      7.615471      0.040394
  N       1.544470      9.524387      3.394428
  C       0.370263      8.700391      1.362735
  C       1.291582      8.341155      2.552089
  C       2.577000      7.679930      2.051375
  H       3.094026      8.322100      1.329872
  H       2.346571      6.732777      1.558035
  H       3.259002      7.479907      2.883655
  C       2.396800     10.570512      2.813379
  H       3.463808     10.306647      2.824214
  H       2.267443     11.506303      3.365701
  H       2.092755     10.757713      1.779529
  C      -0.839726      9.509923      1.759979
  C      -1.006541     10.808210      1.276253
  H      -0.260276     11.229310      0.605765
  C      -2.114755     11.568135      1.648851
  H      -2.231481     12.578799      1.267078
  C      -3.068844     11.030317      2.507654
  H      -3.931371     11.620693      2.804249
  C      -2.915307      9.727773      2.983668
  H      -3.659456      9.302560      3.651646
  C      -1.811104      8.970942      2.608134
  H      -1.696283      7.956626      2.980123
  C       0.687282     10.904618      5.672718
  C       0.790091     11.267141      7.020514
  H       1.442895     10.711877      7.689348
  C       0.057919     12.343618      7.509157
  H       0.143373     12.621165      8.555860
  C      -0.782889     13.062601      6.660171
  H      -1.352118     13.904370      7.044530
  C      -0.895007     12.695356      5.322256
  H      -1.554494     13.244212      4.655512
  C      -0.167371     11.614947      4.828966
  H      -0.270824     11.319147      3.789287
  C       3.239634      9.550775      5.704025
  C       3.761108     10.845041      5.842260
  H       3.129186     11.706124      5.647385
  C       5.077829     11.057486      6.232813
  H       5.454034     12.071660      6.330218
  C       5.902166      9.968654      6.493743
  H       6.933117     10.119918      6.801251
  C       5.398915      8.680876      6.353534
  H       6.041040      7.826701      6.554299
  C       4.079466      8.445495      5.956014
  C       3.629899      7.002553      5.879029
  H       2.939644      6.839579      5.043261
  H       4.506849      6.368008      5.717765
  H       0.948824      9.274940      0.622010
  H       0.733599      7.625969      3.168111
57
Coordinates from ORCA-job FOLREF-r2scan-3c E -1465.050389876352
  P       1.508581      9.386997      5.078058
  B       0.425733      7.925770      5.747147
  H      -0.695084      8.207923      5.385885
  H       0.535652      8.064630      6.953251
  H       0.795195      6.846058      5.350968
  O       3.028530      6.562194      7.111679
  H       2.127385      6.920190      7.132703
  O       0.002003      7.429832      0.795584
  H      -0.568372      7.607373      0.036750
  N       1.540361      9.529247      3.394657
  C       0.372674      8.698438      1.361244
  C       1.294195      8.344435      2.552420
  C       2.582968      7.687946      2.054455
  H       3.099237      8.331875      1.333909
  H       2.357060      6.739719      1.560885
  H       3.263915      7.490648      2.888393
  C       2.387285     10.579921      2.813748
  H       3.456086     10.323070      2.827279
  H       2.250388     11.515781      3.364261
  H       2.084322     10.762827      1.778694
  C      -0.838728      9.506874      1.756280
  C      -1.006492     10.804716      1.271769
  H      -0.260378     11.226142      0.601077
  C      -2.115381     11.563915      1.643681
  H      -2.232841     12.574455      1.261363
  C      -3.069116     11.025869      2.502764
  H      -3.932261     11.615831      2.798948
  C      -2.914648      9.723725      2.979499
  H      -3.658613      9.298279      3.647783
  C      -1.809814      8.967511      2.604497
  H      -1.694092      7.953348      2.977015
  C       0.688821     10.906639      5.675845
  C       0.797912     11.271689      7.022395
  H       1.455247     10.718652      7.688868
  C       0.066124     12.347556      7.513066
  H       0.156516     12.627069      8.558984
  C      -0.780537     13.063356      6.667343
  H      -1.349527     13.904747      7.053311
  C      -0.898887     12.693624      5.330598
  H      -1.563133     13.240077      4.666354
  C      -0.171589     11.613985      4.835316
  H      -0.279426     11.316458      3.796425
  C       3.239829      9.548967      5.702423
  C       3.764772     10.842196      5.837570
  H       3.134526     11.704542      5.642041
  C       5.082343     11.052087      6.226544
  H       5.461393     12.065591      6.321529
  C       5.903992      9.961663      6.489205
  H       6.935684     10.110955      6.795720
  C       5.397195      8.674925      6.352404
  H       6.037258      7.819453      6.555026
  C       4.076911      8.442023      5.956173
  C       3.623581      7.000096      5.882692
  H       2.935136      6.836107      5.045510
  H       4.499489      6.362853      5.725842
  H       0.950356      9.271758      0.618632
  H       0.737562      7.627492      3.167736
57
Coordinates from ORCA-job FOLREF-r2scan-3c E -1465.050392256975
  P       1.507971      9.387117      5.079468
  B       0.424600      7.925999      5.747645
  H      -0.695846      8.208293      5.384970
  H       0.533280      8.064650      6.954042
  H       0.794550      6.846104      5.351791
  O       3.023582      6.564217      7.114035
  H       2.122700      6.923008      7.132402
  O       0.004565      7.428659      0.796389
  H      -0.559893      7.605633      0.033061
  N       1.537452      9.530769      3.396007
  C       0.374146      8.697856      1.361254
  C       1.294437      8.345305      2.554004
  C       2.584772      7.690396      2.058500
  H       3.103176      8.336187      1.341208
  H       2.360713      6.743359      1.561867
  H       3.263251      7.491574      2.894071
  C       2.381362     10.583522      2.814680
  H       3.450863     10.329427      2.827174
  H       2.242773     11.518835      3.365559
  H       2.077196     10.765774      1.779843
  C      -0.837895      9.506135      1.754726
  C      -1.003694     10.805157      1.272844
  H      -0.255518     11.227925      0.605251
  C      -2.113320     11.563969      1.643305
  H      -2.229237     12.575462      1.262985
  C      -3.069998     11.024203      2.498030
  H      -3.934077     11.613657      2.792604
  C      -2.917486      9.720860      2.972115
  H      -3.663678      9.294060      3.637088
  C      -1.811747      8.965189      2.598801
  H      -1.697592      7.949983      2.968904
  C       0.689250     10.906952      5.678229
  C       0.803102     11.274774      7.023580
  H       1.463802     10.723877      7.688533
  C       0.071907     12.350698      7.515055
  H       0.166182     12.632433      8.560050
  C      -0.778865     13.063824      6.671291
  H      -1.347296     13.905365      7.057820
  C      -0.902045     12.691339      5.335711
  H      -1.569431     13.235921      4.673055
  C      -0.175527     11.611558      4.839686
  H      -0.286933     11.312054      3.801681
  C       3.240001      9.547874      5.702031
  C       3.766443     10.840871      5.833926
  H       3.136608     11.703451      5.638024
  C       5.084733     11.050331      6.220664
  H       5.464934     12.063657      6.313123
  C       5.905668      9.959630      6.484332
  H       6.937945     10.108527      6.789124
  C       5.397383      8.673145      6.350773
  H       6.036935      7.817486      6.554352
  C       4.076421      8.440621      5.956573
  C       3.621853      6.999012      5.885538
  H       2.935448      6.833687      5.046969
  H       4.497679      6.360758      5.732363
  H       0.952392      9.270965      0.618637
  H       0.737306      7.628008      3.168459
57
Coordinates from ORCA-job FOLREF-r2scan-3c E -1465.050393347507
  P       1.507447      9.387212      5.079999
  B       0.423430      7.925984      5.746545
  H      -0.696529      8.208360      5.381960
  H       0.529984      8.063949      6.953372
  H       0.794338      6.846167      5.350602
  O       3.021003      6.565224      7.116265
  H       2.120213      6.924140      7.133548
  O       0.005600      7.427455      0.797465
  H      -0.556551      7.603881      0.032389
  N       1.536362      9.531628      3.396554
  C       0.374850      8.697116      1.361247
  C       1.295152      8.345892      2.554415
  C       2.586430      7.692553      2.059567
  H       3.105608      8.340078      1.344467
  H       2.363644      6.746575      1.560503
  H       3.263928      7.492638      2.895593
  C       2.378481     10.585761      2.815414
  H       3.448325     10.333153      2.826686
  H       2.239456     11.520351      3.367239
  H       2.073312     10.768768      1.781065
  C      -0.837509      9.505419      1.753959
  C      -1.003547     10.804053      1.271178
  H      -0.255422     11.226599      0.603471
  C      -2.113410     11.562898      1.640889
  H      -2.229429     12.574048      1.259868
  C      -3.070136     11.023532      2.495799
  H      -3.934404     11.612948      2.789681
  C      -2.917416      9.720521      2.970801
  H      -3.663558      9.294029      3.635932
  C      -1.811448      8.964865      2.598229
  H      -1.697090      7.949983      2.968935
  C       0.689424     10.907131      5.679497
  C       0.804915     11.275463      7.024550
  H       1.466539     10.724949      7.688808
  C       0.074120     12.351391      7.516635
  H       0.169707     12.633477      8.561350
  C      -0.777869     13.064041      6.673732
  H      -1.345969     13.905545      7.060662
  C      -0.902729     12.691051      5.338430
  H      -1.571058     13.235287      4.676552
  C      -0.176638     11.611269      4.841809
  H      -0.289266     11.311528      3.804051
  C       3.239831      9.547141      5.702051
  C       3.767092     10.840001      5.832146
  H       3.137611     11.702699      5.635991
  C       5.085807     11.049253      6.217555
  H       5.466578     12.062431      6.308542
  C       5.906390      9.958413      6.481728
  H       6.938944     10.107062      6.785470
  C       5.397259      8.672065      6.350054
  H       6.036503      7.816367      6.554135
  C       4.075877      8.439724      5.957178
  C       3.620532      6.998289      5.887812
  H       2.934924      6.832318      5.048793
  H       4.496155      6.359436      5.736249
  H       0.952899      9.270025      0.618150
  H       0.738608      7.627964      3.168631
57
Coordinates from ORCA-job FOLREF-r2scan-3c E -1465.050393743891
  P       1.507223      9.387134      5.080133
  B       0.422595      7.925954      5.745587
  H      -0.696969      8.208735      5.379819
  H       0.527654      8.063222      6.952719
  H       0.793840      6.846204      5.349296
  O       3.019871      6.565895      7.117856
  H       2.118951      6.924377      7.134331
  O       0.006171      7.427716      0.797225
  H      -0.554747      7.604171      0.031301
  N       1.536231      9.531827      3.396702
  C       0.375093      8.697296      1.361217
  C       1.295385      8.346146      2.554317
  C       2.586901      7.693304      2.059452
  H       3.106514      8.341797      1.345572
  H       2.364421      6.748116      1.558865
  H       3.264041      7.492419      2.895480
  C       2.378337     10.586063      2.815895
  H       3.448161     10.333463      2.826687
  H       2.239734     11.520361      3.368242
  H       2.072971     10.769920      1.781813
  C      -0.837586      9.505252      1.753960
  C      -1.003842     10.803976      1.271518
  H      -0.255706     11.226947      0.604195
  C      -2.114103     11.562390      1.641001
  H      -2.230286     12.573519      1.260174
  C      -3.071016     11.022483      2.495353
  H      -3.935591     11.611474      2.788936
  C      -2.918032      9.719384      2.970087
  H      -3.664259      9.292471      3.634744
  C      -1.811691      8.964197      2.597729
  H      -1.697102      7.949315      2.968169
  C       0.689603     10.907183      5.679730
  C       0.806264     11.276103      7.024503
  H       1.468421     10.725905      7.688384
  C       0.075951     12.352296      7.516746
  H       0.172452     12.634809      8.561190
  C      -0.776682     13.064638      6.674234
  H      -1.344340     13.906334      7.061208
  C      -0.902735     12.691033      5.339203
  H      -1.571480     13.235083      4.677710
  C      -0.177200     11.610943      4.842446
  H      -0.290822     11.310750      3.804976
  C       3.239696      9.546783      5.702202
  C       3.767086     10.839653      5.831644
  H       3.137717     11.702322      5.635382
  C       5.085945     11.048992      6.216555
  H       5.466752     12.062132      6.306986
  C       5.906521      9.958203      6.480963
  H       6.939112     10.106851      6.784336
  C       5.397195      8.671837      6.350113
  H       6.036374      7.816240      6.554474
  C       4.075676      8.439405      5.957796
  C       3.620083      6.997980      5.889436
  H       2.934899      6.831630      5.050191
  H       4.495612      6.358861      5.738709
  H       0.952948      9.270652      0.618290
  H       0.739087      7.627953      3.168419
57
Coordinates from ORCA-job FOLREF-r2scan-3c E -1465.050393836950
  P       1.507142      9.387226      5.080314
  B       0.422364      7.926008      5.745418
  H      -0.697038      8.208956      5.379277
  H       0.526825      8.062964      6.952632
  H       0.793681      6.846340      5.348936
  O       3.019938      6.565931      7.117776
  H       2.118892      6.924064      7.134266
  O       0.006374      7.427810      0.797300
  H      -0.554273      7.604181      0.031159
  N       1.536278      9.531870      3.396882
  C       0.375197      8.697372      1.361364
  C       1.295392      8.346191      2.554460
  C       2.586941      7.693255      2.059741
  H       3.106705      8.341832      1.346036
  H       2.364455      6.748184      1.558947
  H       3.263959      7.492200      2.895826
  C       2.378685     10.585932      2.816204
  H       3.448454     10.333148      2.827120
  H       2.240214     11.520271      3.368537
  H       2.073483     10.769970      1.782118
  C      -0.837595      9.505217      1.754087
  C      -1.003993     10.803931      1.271661
  H      -0.255923     11.227012      0.604365
  C      -2.114398     11.562181      1.641091
  H      -2.230716     12.573264      1.260236
  C      -3.071283     11.022127      2.495387
  H      -3.935962     11.610963      2.788900
  C      -2.918105      9.719061      2.970159
  H      -3.664302      9.292035      3.634744
  C      -1.811637      8.964037      2.597838
  H      -1.696871      7.949205      2.968332
  C       0.689516     10.907263      5.679860
  C       0.805836     11.275984      7.024715
  H       1.467659     10.725579      7.688723
  C       0.075585     12.352269      7.516863
  H       0.171798     12.634609      8.561361
  C      -0.776597     13.064921      6.674151
  H      -1.344154     13.906712      7.061013
  C      -0.902329     12.691484      5.339040
  H      -1.570673     13.235814      4.677404
  C      -0.176922     11.611255      4.842393
  H      -0.290327     11.311189      3.804876
  C       3.239647      9.546866      5.702352
  C       3.767107     10.839715      5.831678
  H       3.137813     11.702425      5.635472
  C       5.086063     11.048995      6.216327
  H       5.466884     12.062113      6.306720
  C       5.906678      9.958177      6.480490
  H       6.939332     10.106762      6.783614
  C       5.397299      8.671822      6.349671
  H       6.036504      7.816209      6.553778
  C       4.075673      8.439466      5.957696
  C       3.619969      6.998059      5.889308
  H       2.934586      6.831942      5.050166
  H       4.495385      6.358868      5.738281
  H       0.953017      9.270820      0.618543
  H       0.739072      7.628044      3.168592
