198
2Me-1, optimised at pbe0/def2-svp with PCM(heptane)
Mg         1.07631        5.55576       -1.09409
N          2.09864        6.43530       -2.58570
N          0.46104        7.21258       -0.13158
C          2.76637        5.62646       -3.58658
C          2.16091        7.75977       -2.66905
C         -0.33100        7.11656        1.07925
C          0.78368        8.41503       -0.60133
C          1.55501        8.65442       -1.75908
C          2.92734        8.38526       -3.80608
C          0.30502        9.63824        0.13858
H          1.71260        9.70810       -1.98775
H          3.85832        5.79233       -3.60784
H          2.60689        4.55872       -3.37475
H          2.38601        5.81220       -4.60682
H          2.90188        9.47993       -3.75538
H          3.98001        8.06059       -3.79533
H          2.51287        8.07211       -4.77760
H          0.63395       10.56059       -0.35388
H         -0.79449        9.65235        0.20527
H          0.68187        9.64392        1.17379
H          0.16158        7.58789        1.94853
H         -1.32685        7.58344        0.97472
H         -0.49518        6.05915        1.33353
Mg         3.44668       -2.24941       -3.94852
N          3.06293       -3.19503       -5.69495
N          5.46010       -2.47891       -3.96302
C          1.70833       -3.26262       -6.20681
C          6.26689       -1.90331       -2.90562
C          4.04086       -3.76933       -6.38891
C          5.40394       -3.76471       -6.02450
C          6.06098       -3.16939       -4.92573
C          3.70332       -4.48633       -7.67196
C          7.55773       -3.34650       -4.87614
H          7.92013       -3.94600       -5.71935
H          7.86513       -3.83951       -3.94020
H          8.06952       -2.37112       -4.89871
H          6.06053       -4.29481       -6.71394
H          4.59653       -4.91872       -8.13766
H          2.97773       -5.29558       -7.49237
H          3.23357       -3.79941       -8.39390
H          7.02144       -1.19215       -3.28670
H          5.62547       -1.35051       -2.20566
H          6.80506       -2.66768       -2.31656
H          1.02377       -2.74959       -5.51687
H          1.60296       -2.77826       -7.19419
H          1.34309       -4.30018       -6.31089
Mg         2.81535        2.42463        4.12157
N          2.16372        2.87869        5.98584
N          4.66093        3.23846        4.28555
C          0.86295        2.42329        6.43429
C          2.90789        3.60820        6.80948
C          5.61722        3.10934        3.20404
C          5.01494        3.90967        5.37741
C          4.20271        4.08939        6.51707
C          6.38606        4.53467        5.43965
C          2.36361        3.96168        8.17070
H          5.92263        4.08528        2.78536
H          6.53854        2.58346        3.51263
H          5.17218        2.53311        2.38111
H          6.53401        5.24547        4.61113
H          6.54257        5.06680        6.38518
H          7.17161        3.76881        5.33891
H          3.06954        4.57902        8.73843
H          1.41176        4.50946        8.08454
H          2.14966        3.05288        8.75564
H          0.17613        3.25723        6.66592
H          0.38525        1.82466        5.64666
H          0.92387        1.78871        7.33647
H          4.65952        4.67729        7.31281
Mg        -4.51130        2.23869       -1.84792
N         -5.30000        2.29556       -3.71530
N         -5.94128        3.34245       -0.92917
C         -4.62505        1.63125       -4.81268
C         -5.85390        3.61620        0.49138
C         -6.97444        3.82636       -1.61193
C         -6.43149        2.94681       -3.96002
C         -7.19112        3.64147       -2.99362
C         -6.97579        2.96821       -5.36634
C         -8.01488        4.64109       -0.88494
H         -4.31810        2.33250       -5.60927
H         -3.71390        1.13855       -4.44726
H         -5.24838        0.85114       -5.28545
H         -6.24917        3.41694       -6.06227
H         -7.16688        1.94606       -5.73015
H         -7.91045        3.53776       -5.42725
H         -7.56167        5.52648       -0.41129
H         -8.80682        4.97899       -1.56342
H         -8.47796        4.05560       -0.07470
H         -5.78932        4.69673        0.71374
H         -6.71670        3.21856        1.05575
H         -4.95101        3.14654        0.90619
H         -8.09370        4.11469       -3.37945
Mg        -4.50672       -2.52911        1.36343
N         -5.76281       -3.76972        0.36822
N         -5.46808       -2.56724        3.14824
C         -4.94483       -1.81285        4.26972
C         -6.82140       -4.29964        0.97397
C         -5.52112       -4.09299       -1.02394
C         -6.57038       -3.28809        3.31810
C         -7.18337       -4.07520        2.31886
C         -7.72785       -5.21724        0.19217
C         -7.24433       -3.29111        4.66716
H         -4.62003       -3.57155       -1.37619
H         -5.35689       -5.17340       -1.18791
H         -6.35312       -3.78616       -1.68313
H         -7.17089       -6.08551       -0.19458
H         -8.55643       -5.58446        0.80882
H         -8.14987       -4.70063       -0.68458
H         -7.53806       -2.27121        4.96249
H         -8.13990       -3.92332        4.66827
H         -6.55898       -3.65750        5.44802
H         -5.66082       -1.06117        4.64788
H         -4.66644       -2.45784        5.12241
H         -4.03935       -1.27046        3.96495
H         -8.08437       -4.59706        2.64030
Mg         1.30258       -5.45287        1.40389
N          2.36346       -6.17146        2.95414
N          0.79766       -7.20377        0.54129
C          2.52369       -7.48291        3.10379
C          1.20731       -8.35114        1.07478
C          2.96144       -5.27234        3.92269
C         -0.00958       -7.23561       -0.66367
C          1.99410       -8.46747        2.24126
C          3.32636       -7.99110        4.27411
C          0.81930       -9.64617        0.40764
H          2.23173       -9.49213        2.52560
H          2.72970       -4.22937        3.66329
H          2.58464       -5.44057        4.94722
H          4.06202       -5.35892        3.95932
H          4.35165       -7.58881        4.25183
H          2.88185       -7.66324        5.22729
H          3.38383       -9.08568        4.27763
H          1.21918      -10.51224        0.94749
H         -0.27629       -9.74694        0.35173
H          1.19062       -9.68109       -0.62897
H         -0.96461       -7.77232       -0.52082
H         -0.25890       -6.21131       -0.97751
H          0.51133       -7.71553       -1.51139
C          3.30524        0.66582       -1.67642
C          3.67355        0.67585       -0.28783
C         -0.66764        3.28796        0.87091
C          0.15768       -2.59285        2.37952
C         -2.52569        1.73660        1.40126
C         -3.31050        0.49144       -0.61454
C          1.06264        0.60709       -3.47970
C          2.66518        0.67118        2.38331
C         -2.52330        0.51176        2.16070
C          1.07948       -1.82708       -2.97981
C          3.67183       -0.51757        0.46615
C         -1.03707       -1.88943        2.71264
C          1.44821        1.82794       -2.83636
C          1.28864       -1.79449        2.80035
C          0.76381        3.33475        0.93527
C         -0.33341       -1.87489       -3.06348
C         -0.37460        0.56466       -3.53326
C         -0.88060        1.78463       -2.96448
C         -2.27064       -1.93213       -1.79263
C          2.55839       -2.52953        0.79699
C         -2.14473       -1.91788        1.80690
C         -2.74878        0.49032       -1.95094
C         -2.06322        1.74277       -2.16425
C         -1.07567       -2.65243       -2.10968
C         -3.30774       -0.73992        0.13986
C          2.54758        1.85801       -1.94440
C          3.30176       -1.77136       -0.15440
C         -1.04210        3.28121       -0.50882
C          3.18116       -0.53074        1.81813
C         -2.75423       -1.92496       -0.45639
C          0.23733        2.55903       -2.52193
C         -1.06434       -0.65987       -3.33114
C          1.45255        0.63543        3.17944
C          2.91108       -0.55565       -2.28465
C          2.48799        2.62873       -0.72926
C          1.78706       -0.58930       -3.20042
C         -2.87634       -0.70830        1.52401
C         -2.26544       -0.70076       -2.54897
C         -1.39753        0.54182        3.05017
C         -2.88328        1.70726        0.02701
C          1.45193        2.61757        1.94204
C         -2.06435       -2.67095        0.57693
C          2.46579       -1.75715        2.01672
C          0.77549       -0.59727        3.40203
C          1.78264       -2.57323       -1.95702
C          3.17413        1.90692        0.28954
C          2.66071        1.88952        1.61504
C         -0.65903       -0.63937        3.32075
C          1.45278       -3.33623        0.37506
C          0.23501       -3.36585        1.17656
C          0.15743        3.31145       -1.31753
C         -0.38274       -3.37169       -1.08718
C         -0.88356       -3.38611        0.25315
C         -0.71841        1.79937        2.85094
C         -1.40831        2.52908        1.82895
C          2.91108       -1.78166       -1.52170
C          0.70047        1.83335        2.89810
C         -2.15024        2.49967       -0.94165
C          1.30257        3.38473       -0.41439
C          1.04684       -3.33621       -1.01874
198
2Me-2, optimised at pbe0/def2-svp with PCM(heptane)
Mg        -0.04846       -0.43779        5.53685
Mg        -3.93727       -1.25573       -2.96382
Mg         0.87782        0.51190       -5.43888
Mg         3.55692        4.27758       -1.68949
Mg         3.04780       -4.33793        2.33369
Mg        -4.42808        1.32492        2.16245
N         -5.34462       -0.12259       -3.88501
N          0.73174        0.72448        7.00206
N         -4.70262       -3.06785       -3.46143
N         -0.92612       -1.81888        6.72719
N          3.05994        6.15371       -2.25874
N          1.70417       -0.73120       -6.80980
N         -6.15580        0.26388        2.21236
N          0.41628        2.03146       -6.69647
N          2.48863       -6.28123        2.41188
N          5.55911        4.43422       -1.93663
N         -5.12583        2.99515        3.07384
N          4.81829       -4.52714        3.29308
C          2.65327        1.78347        2.26839
C          1.38758        3.10528       -1.41215
C          1.69098       -2.22388        2.57508
C         -2.01894        2.45529       -0.57672
C         -3.02501        0.38103        0.37854
C         -1.94117        1.84002        1.83359
C         -0.96700        0.10067        3.32071
C         -0.39944       -3.10424        1.53483
C         -2.16258       -2.36119        0.21963
C         -0.35628       -0.05079       -3.42239
C         -2.26761       -1.71912        1.49565
C         -0.02593        3.14060       -1.55056
C         -1.00172       -3.20828        0.23481
C          1.36762        0.06507        3.47455
C         -0.25626        3.38018        0.90813
C          3.01405       -2.41049        0.65784
C          1.01648       -3.11064        1.65285
C          1.81281       -2.64940       -1.91839
C          1.24696       -3.36533       -0.80686
C          2.96538       -1.83555       -1.73514
C          1.96945       -0.08409       -3.15097
C          0.72505       -2.19668       -2.73715
C          1.84135       -3.24369        0.47393
C         -0.18874       -3.34142       -0.92621
C          1.17635        3.36130        1.04958
C         -0.50949       -2.62431       -2.12304
C          1.51115        2.63161        2.24360
C         -1.17723       -2.17740        2.31430
C         -0.51836       -1.27012        3.18542
C          1.53949        1.29389       -3.09984
C         -2.47224       -1.62857       -0.96755
C         -1.59000       -0.47474       -2.80623
C          0.28135        2.21389        2.85182
C         -0.80872        2.67458        2.02583
C          3.04786       -0.54559       -2.36227
C          0.91390       -1.30111        3.34684
C          0.79546       -0.91368       -3.33580
C         -0.85041        3.26697       -0.38037
C          0.10118        1.30648       -3.19943
C          1.99039        3.22084       -0.10334
C          3.57010       -1.71749       -0.43948
C         -0.67673        2.23476       -2.45901
C         -1.91055        1.81172       -1.85165
C          2.58336        0.49281        2.89580
C         -2.56152        1.73699        0.53447
C          2.19022        2.19658       -2.19949
C         -2.05630        0.56081        2.49717
C         -2.33725        0.45953       -2.00545
C         -2.92067       -0.26112       -0.89750
C         -2.67606       -0.35424        1.57376
C          3.25891        1.70697       -1.36583
C         -1.63317       -1.75606       -2.13533
C          3.71042        0.36605       -1.45771
C          3.14874        2.34841       -0.07429
C          2.90646       -1.76770        1.94968
C          3.47895        1.64432        1.10362
C          3.37334       -0.43995        2.12515
C         -4.04845       -4.28231       -3.01602
C          3.91845        0.26754        1.00601
C          0.20398        0.93011        3.45007
C          3.99305        7.00676       -2.66929
C          4.02563       -0.35390       -0.26061
C          1.24526       -6.70793        1.80140
C         -5.80585       -3.16739       -4.19467
C          1.48518        1.91856        6.67259
C         -0.12968       -0.73032        8.75027
H         -0.14862       -0.83484        9.83471
C          1.67916        6.59236       -2.21738
C          3.25557       -7.18724        3.00859
C          2.21937       -2.02760       -6.41453
C         -0.82055       -1.74181        8.05052
C         -6.34789       -0.68548       -4.55159
C         -6.54991       -2.07475       -4.69035
H         -7.42735       -2.35034       -5.27478
C          0.57818        0.39752        8.28091
C         -7.25902        0.77609        2.74757
C         -6.20726       -1.07021        1.64926
C         -4.24972        4.12946        3.29153
C          5.21751       -5.71000        3.75202
C          5.37358        6.72323       -2.74052
H          5.98712        7.54587       -3.10683
C         -6.39038        3.07772        3.47459
C         -7.35689        2.06020        3.32440
H         -8.34306        2.30893        3.71555
C          4.49608       -6.91588        3.62509
H          4.98314       -7.78468        4.06701
C         -0.23416        3.22664       -6.19774
C          5.67851       -3.37682        3.48969
C          1.80110       -0.36637       -8.08407
C         -1.67526       -2.91631        6.14837
C         -6.33425       -4.53653       -4.54206
H         -6.56401       -5.11244       -3.63142
H         -5.58279       -5.11881       -5.09871
H         -7.24397       -4.47407       -5.15050
C          6.43567        3.32593       -1.61211
C         -5.27084        1.32367       -3.82600
C          1.19322        1.27687        9.34033
H          0.79708        2.30299        9.27867
H          2.28356        1.35389        9.20341
H          0.99693        0.89050       10.34718
C          6.09555        5.55897       -2.40027
C          3.58076        8.39348       -3.09433
H          3.08077        8.92448       -2.26865
H          2.85705        8.35278       -3.92391
H          4.44329        8.98873       -3.41573
C          0.71573        1.95750       -7.98993
C          1.34752        0.86123       -8.61366
H          1.51350        0.98208       -9.68378
C          2.79942       -8.62394        3.04516
H          2.66593       -9.01926        2.02554
H          1.82255       -8.71455        3.54628
H          3.51942       -9.26137        3.57137
C          6.54196       -5.80732        4.46643
H          6.56328       -5.14881        5.34932
H          7.36618       -5.48088        3.81243
H          6.74680       -6.83294        4.79460
C         -1.47804       -2.80044        8.89962
H         -1.09067       -3.80134        8.65107
H         -2.56435       -2.83136        8.71890
H         -1.31049       -2.62007        9.96778
C         -6.86477        4.34309        4.14409
H         -6.73257        5.21255        3.48061
H         -6.27837        4.55146        5.05312
H         -7.92303        4.27811        4.42245
C          7.59016        5.63376       -2.58586
H          7.94048        4.85369       -3.28035
H          8.11362        5.46160       -1.63195
H          7.89808        6.61007       -2.97768
C          2.44017       -1.31220       -9.06942
H          3.47340       -1.55131       -8.77151
H          2.46055       -0.88695      -10.07952
H          1.89588       -2.26929       -9.10629
C         -8.52153       -0.04884        2.75505
H         -8.37188       -0.99299        3.30273
H         -8.81720       -0.32509        1.73038
H         -9.35299        0.49285        3.22082
C         -7.36823        0.19934       -5.22289
H         -6.88977        0.86229       -5.96127
H         -7.86447        0.85477       -4.48951
H         -8.13700       -0.39076       -5.73516
C          0.36864        3.11757       -8.88880
H         -0.71480        3.31671       -8.87440
H          0.67132        2.92756       -9.92505
H          0.86139        4.04161       -8.54672
H          7.16308        3.57863       -0.82012
H          5.84322        2.47504       -1.24969
H          7.01166        2.96952       -2.48476
H          1.52522        7.44608       -1.53331
H          1.29860        6.89586       -3.20938
H          1.03780        5.77272       -1.86449
H          1.04703        2.83219        7.11233
H          2.53585        1.86406        7.00962
H          1.50200        2.06189        5.58372
H         -1.67021       -2.83381        5.05227
H         -1.24851       -3.90375        6.40115
H         -2.73243       -2.92638        6.46952
H          5.87109       -3.16666        4.55708
H          6.66045       -3.49158        2.99664
H          5.20514       -2.48068        3.06516
H          0.73276       -5.84481        1.35476
H          1.40015       -7.44757        0.99564
H          0.54601       -7.15765        2.52904
H         -6.15165        1.77565       -3.33502
H         -4.38625        1.62810       -3.24908
H         -5.18192        1.78712       -4.82525
H         -3.15711       -4.03124       -2.42525
H         -4.69882       -4.90479       -2.37569
H         -3.71200       -4.91653       -3.85577
H          0.37886        4.13531       -6.33857
H         -1.20986        3.41416       -6.68121
H         -0.42192        3.12667       -5.11941
H          3.30732       -2.12086       -6.58230
H          2.04179       -2.18929       -5.34263
H          1.73242       -2.86041       -6.95250
H         -5.21396       -1.35556        1.27575
H         -6.50360       -1.83497        2.38938
H         -6.91179       -1.14732        0.80107
H         -4.14637        4.38851        4.36063
H         -3.24280        3.90011        2.91603
H         -4.59370        5.03891        2.76685
198
2Me-3, optimised at pbe0/def2-svp with PCM(heptane)
Mg        -4.77279        2.18983       -1.52339
Mg        -4.38586       -3.30456        0.31029
Mg         4.00282       -0.77589       -2.74157
Mg         1.40136        2.00371        5.74861
Mg         2.69554        4.64645       -1.49590
Mg         1.03992       -5.04393       -0.42849
N         -5.77463       -3.47635       -1.15510
N          5.97186       -0.32950       -2.56862
N          4.07320       -1.52720       -4.62128
N          3.25527        2.42531        6.44135
N          0.36852        2.47310        7.42027
N         -5.17827        2.62735       -3.45909
N         -6.58286        2.67387       -0.75743
N          4.28432        4.71632       -2.73234
N          0.60306       -6.24201       -2.00360
N          2.08870       -6.40467        0.64917
N         -5.11088       -4.74798        1.53159
N          2.41833        6.62773       -1.25610
C          1.49488       -2.61825       -0.70437
C          2.22669       -1.52142       -1.29133
C          2.02233        0.69276       -2.01657
C          1.13518        1.79074       -2.18433
C          3.11065        1.44337        1.43758
C         -0.39897        3.27310        2.56469
C         -0.08340       -1.12712        4.04236
C         -1.97787       -0.19659       -2.28163
C         -1.46221       -2.42689        2.72120
C         -1.04300        2.48565       -1.83775
C         -1.45006       -1.34514        3.67181
C          2.49688       -0.33065        3.06004
C         -1.89529        3.32449        0.77335
C         -1.96796       -2.84618        0.31241
C          3.21980        0.09778        1.88299
C         -0.60601       -3.27930        0.10774
C         -3.52075        0.32762       -0.39313
C          2.98639        1.73247        0.03126
C          2.11681        2.86459       -0.13320
C         -1.87635       -1.55206       -1.82323
C          0.11242       -2.80707       -1.05979
C         -0.68893        0.21215       -2.77053
C         -0.51994       -1.98242       -2.02859
C         -0.18928        3.30187       -1.01232
C         -3.35847        1.14682        1.95537
C         -3.41212       -1.01971        0.07513
C          0.20657       -0.89509       -2.62874
C          2.29659        2.38191        2.14875
C         -0.22759        1.54746       -2.55034
C          0.22350        2.41585        3.51260
C         -2.78358        0.73402       -1.56106
C          1.57886        1.96811        3.29855
C         -2.35736       -2.38553        1.63311
C          1.55501       -0.65118       -2.22907
C          1.17758        2.90758       -1.26368
C         -2.30994        2.08471       -1.33814
C         -1.86467        1.09808        3.72920
C          1.60423       -2.84641        0.71835
C         -2.49054        1.96537        2.75979
C         -2.74674        2.50916       -0.02831
C          2.95534        0.66472       -0.90252
C         -3.27100       -0.21076        2.42933
C         -3.46494        1.40951        0.56920
C         -3.27470       -1.27706        1.48198
C         -0.51884        1.31400        4.08265
C          2.02255       -1.66748        2.84084
C         -0.61403        3.70404        0.27533
C          0.38314        0.19198        4.25213
C          1.68035        0.59285        3.75395
C          0.30847       -3.26078        1.21516
C          1.64532        3.23587        1.18521
C         -1.76360        3.02911        2.18002
C          1.36977        7.12855       -0.38860
C         -0.10660       -2.89007        2.52716
C          0.74830       -2.07061        3.32216
C          3.05393       -0.69602       -0.44034
C         -2.33958       -0.24657        3.51419
C         -2.56748       -1.95605       -0.64247
C          2.46097       -2.06557        1.52847
C         -6.84140        2.53643        0.66241
C          0.32332        3.66790        1.39050
C         -4.16147        2.44337       -4.47519
C          3.21357       -0.98280        0.94689
C          3.18562        7.49381       -1.91017
C          6.50476        0.17162       -1.31727
C         -4.42933       -5.07330        2.76900
C          3.43101        2.87890        7.67760
C          2.62422       -6.05589        1.95055
C          1.00081        2.91908        8.50216
C          4.91539        3.49255       -3.18317
C          4.75431        5.88529       -3.15679
C          4.41362        2.23654        5.59144
C          1.04757       -7.49373       -2.05526
C         -6.78833       -4.32750       -1.03786
C         -6.36911        3.09307       -3.81896
C          2.39558        3.10372        8.61028
H          2.72957        3.47943        9.57704
C          2.88407       -2.10008       -5.21963
C         -5.69252       -2.64386       -2.33808
C         -7.55300        3.13237       -1.54287
C         -0.20019       -5.73926       -3.09981
C          6.79448       -0.46935       -3.60393
C         -1.07385        2.33200        7.46322
C          2.30115       -7.62908        0.17904
C          1.82856       -8.11627       -1.05915
H          2.10461       -9.14776       -1.27644
C          4.24268        7.14578       -2.78062
H          4.75533        7.99507       -3.23143
C          5.19368       -1.48288       -5.33352
C         -6.22570       -5.40296        1.22297
C          4.82830        3.18611        8.15368
H          5.46605        2.28911        8.10470
H          4.82957        3.55529        9.18582
H          5.30459        3.94457        7.51219
C          2.93615        8.96975       -1.73133
H          1.90896        9.23383       -2.02928
H          3.63427        9.57091       -2.32518
H          3.04006        9.26022       -0.67376
C          5.92263        5.90020       -4.10932
H          6.80263        5.41320       -3.65951
H          6.20036        6.92279       -4.38977
H          5.68830        5.33865       -5.02766
C         -6.62288        3.41417       -5.27035
H         -5.91280        4.17354       -5.63478
H         -7.64103        3.78886       -5.42745
H         -6.47897        2.52291       -5.90175
C         -6.98865       -5.20042        0.05287
H         -7.87650       -5.82746       -0.02417
C         -8.88297        3.49038       -0.92852
H         -9.33033        2.62030       -0.42211
H         -9.59002        3.85243       -1.68389
H         -8.76414        4.27178       -0.16113
C          5.18532       -2.00785       -6.74705
H          4.90174       -3.07223       -6.76842
H          6.16823       -1.90326       -7.22103
H          4.44324       -1.47391       -7.36172
C         -7.44822        3.31990       -2.93752
H         -8.34969        3.70573       -3.41281
C         -6.74400       -6.45218        2.17408
H         -7.66816       -6.91001        1.80274
H         -6.94476       -6.01890        3.16683
H         -5.99824       -7.24881        2.32541
C          0.70745       -8.34278       -3.25440
H         -0.38378       -8.44232       -3.36887
H          1.13888       -9.34707       -3.17114
H          1.07860       -7.88076       -4.18308
C          0.19423        3.26382        9.72870
H         -0.54867        4.04573        9.50443
H          0.83503        3.61894       10.54406
H         -0.37074        2.38850       10.08678
C          8.24110       -0.07175       -3.44885
H          8.33081        0.98251       -3.14222
H          8.79849       -0.21082       -4.38246
H          8.72993       -0.66847       -2.66219
C          6.42730       -0.97817       -4.86797
H          7.23677       -1.01315       -5.59669
C         -7.82011       -4.39444       -2.13565
H         -8.29358       -3.41203       -2.29141
H         -8.60474       -5.12472       -1.90608
H         -7.35618       -4.67401       -3.09507
C          3.10182       -8.60290        1.00673
H          4.10823       -8.20717        1.21664
H          3.20816       -9.56894        0.49968
H          2.62333       -8.77462        1.98410
H          1.76132        7.75118        0.43554
H          0.62236        7.73470       -0.93088
H          0.82850        6.28938        0.07161
H          5.98764        3.44251       -2.92141
H          4.43257        2.62529       -2.70798
H          4.83940        3.34710       -4.27586
H          4.96526        3.17638        5.40958
H          5.13305        1.50938        6.00857
H          4.09938        1.85239        4.61115
H         -1.58912        3.28985        7.65655
H         -1.44041        1.95775        6.49722
H         -1.40808        1.61798        8.23705
H          2.22766       -6.69676        2.75815
H          3.72622       -6.12417        1.98923
H          2.35764       -5.01992        2.19910
H         -0.48049       -4.69388       -2.90744
H          0.33684       -5.75667       -4.06561
H         -1.13692       -6.30904       -3.23831
H         -3.24486        2.04555       -4.01861
H         -4.46855        1.72898       -5.25997
H         -3.88965        3.38770       -4.98023
H         -7.66764        1.83552        0.87881
H         -5.94624        2.14793        1.16771
H         -7.09426        3.49815        1.14379
H         -5.05529       -4.89007        3.66070
H         -4.10267       -6.12795        2.80990
H         -3.53042       -4.44991        2.87399
H         -4.77945       -2.03319       -2.30130
H         -5.64777       -3.23232       -3.27180
H         -6.54802       -1.94986       -2.43084
H          2.56670       -1.56684       -6.13368
H          3.01599       -3.16333       -5.49068
H          2.04600       -2.04245       -4.51080
H          5.71416        0.18665       -0.55478
H          7.32525       -0.45435       -0.92397
H          6.89227        1.20338       -1.40154
198
2Me-4, optimised at pbe0/def2-svp with PCM(heptane)
Mg         3.64897        0.14418        3.04415
Mg        -2.17163        3.98768        3.13764
Mg        -3.45351       -3.32327        2.77788
N          4.13685       -1.21535        4.47317
N          5.18745        1.42108        3.38644
N         -1.13684        5.49238        3.99028
N         -3.94222        4.30773        4.04353
N         -3.01024       -5.08736        3.63978
N         -5.26836       -3.03633        3.60042
C          5.26860       -1.10909        5.16125
C          6.19588       -0.05241        5.03531
H          7.07329       -0.13769        5.67597
C          6.15438        1.11644        4.24482
C          3.25808       -2.33567        4.74279
C          5.61705       -2.17555        6.16953
H          6.58669       -1.98064        6.64242
H          5.65240       -3.16999        5.69685
H          4.85194       -2.23262        6.96028
C          7.30803        2.07222        4.41884
H          6.95341        3.05684        4.76322
H          7.82632        2.24357        3.46195
H          8.03699        1.69484        5.14545
C          5.26183        2.67538        2.66447
C         -1.71663        6.28646        4.88541
C         -3.05857        6.18224        5.31242
H         -3.35614        6.92112        6.05604
C         -4.08180        5.28768        4.93097
C          0.25078        5.72236        3.63602
C         -0.90816        7.39511        5.51002
H         -0.53484        8.09007        4.74100
H         -0.02176        6.99313        6.02604
H         -1.50088        7.96669        6.23353
C         -5.42000        5.48698        5.59561
H         -5.39681        6.32199        6.30540
H         -5.72946        4.57862        6.13670
H         -6.20336        5.68845        4.84759
C         -5.07932        3.46274        3.73516
C         -3.86625       -5.65755        4.48095
C         -5.12086       -5.12075        4.84538
H         -5.68661       -5.73016        5.54960
C         -5.76795       -3.93018        4.44829
C         -1.75354       -5.74942        3.34862
C         -3.50177       -6.97767        5.11108
H         -2.56680       -6.89300        5.68759
H         -3.32658       -7.74537        4.34062
H         -4.29120       -7.33512        5.78233
C         -7.12853       -3.68488        5.04986
H         -7.89625       -3.60161        4.26410
H         -7.14643       -2.73509        5.60770
H         -7.41846       -4.49239        5.73207
C         -6.04661       -1.85649        3.27730
C          2.89942       -0.29951        0.66836
C          3.13140       -0.69362       -0.68208
C          2.63812       -1.95605       -1.16672
C          1.85176       -2.82664       -0.26911
C          1.59014       -2.38398        1.08551
C          2.11499       -1.14961        1.54674
C          1.32179       -0.30104        2.40309
C          0.00542       -0.69631        2.78968
C         -1.05329        0.28313        2.78652
C         -0.77709        1.62784        2.43840
C          0.54653        2.03734        2.07803
C          1.60831        1.07130        2.06537
C          0.62909       -3.40937       -0.76258
C          0.20786       -3.22281       -2.10007
C         -1.17484       -3.01542       -2.38721
C         -2.13314       -3.01222       -1.34023
C         -1.70495       -3.21012        0.01549
C         -0.33677       -3.40720        0.30916
C          0.26257       -2.76703        1.45068
C         -0.51873       -1.92622        2.29809
C         -1.92461       -1.71925        2.01433
C         -2.25477       -0.35148        2.31008
C         -3.16453        0.36466        1.47806
C         -2.91096        1.71539        1.13395
C         -1.74197        2.40798        1.65494
C          3.02116        0.28255       -1.72825
C          2.70955        1.64149       -1.41066
C          1.77370        2.37060       -2.23841
C         -3.20081       -2.04849       -1.32968
C         -3.29404       -1.09176       -2.37298
Mg        -4.48926       -0.23467       -4.34588
Mg         3.77005       -3.93815       -0.87802
Mg         2.65451        3.51679       -4.01589
N         -4.41840       -0.65621       -6.32630
N         -6.48130        0.10257       -4.21783
N          4.11648       -5.40771       -2.21465
N          5.30540       -4.32025        0.37191
N          2.16663        5.29101       -4.82912
N          4.50289        3.32462       -4.78310
C         -5.51695       -0.60188       -7.07221
C         -6.80604       -0.27878       -6.59619
H         -7.58528       -0.28186       -7.35788
C         -7.25504        0.03693       -5.29646
C         -3.16471       -1.01686       -6.95872
C         -5.41704       -0.90609       -8.54600
H         -6.39063       -0.81649       -9.04172
H         -4.70936       -0.22307       -9.04218
H         -5.03571       -1.92629       -8.71172
C         -8.73100        0.31326       -5.15685
H         -9.19763       -0.39042       -4.44915
H         -8.90597        1.32397       -4.75498
H         -9.24842        0.22920       -6.11960
C         -7.08589        0.42824       -2.94153
C          5.18076       -6.19277       -2.08940
C          6.12672       -6.11685       -1.04212
H          6.93873       -6.84024       -1.11187
C          6.18609       -5.27432        0.08884
C          3.21716       -5.60864       -3.33438
C          5.42644       -7.26073       -3.12503
H          4.58110       -7.96588       -3.16908
H          5.51927       -6.82021       -4.13044
H          6.33902       -7.82848       -2.90950
C          7.34280       -5.50310        1.02851
H          8.00249       -6.30120        0.66863
H          7.93957       -4.58501        1.14903
H          6.98350       -5.77795        2.03325
C          5.46698       -3.53848        1.57994
C          3.03641        5.92842       -5.60704
C          4.32672        5.45786       -5.93614
H          4.89641        6.11955       -6.58805
C          5.00194        4.27297       -5.56957
C          0.86747        5.88720       -4.58263
C          2.64521        7.25734       -6.20153
H          1.74565        7.15681       -6.82951
H          2.39622        7.98349       -5.41140
H          3.45065        7.67630       -6.81568
C          6.39068        4.10038       -6.12978
H          7.13139        4.00040       -5.32043
H          6.45897        3.18074       -6.73247
H          6.67914        4.94952       -6.76008
C          5.30363        2.15219       -4.48792
C         -3.62150        0.28712       -2.06268
C         -3.87236        0.67302       -0.71986
C         -3.31577        1.91529       -0.23187
C         -2.57210        2.75033       -1.08852
C         -2.34785        2.37884       -2.46032
C         -2.86514        1.14143       -2.94008
C         -2.04128        0.29421       -3.77928
C         -0.74274        0.69202       -4.15172
C          0.32490       -0.28120       -4.17571
C          0.05684       -1.63426       -3.82322
C         -1.26639       -2.04026       -3.45367
C         -2.31101       -1.08743       -3.43485
C         -1.37584        3.41346       -0.60562
C         -0.94627        3.19873        0.72377
C          0.44848        2.99101        1.01653
C          1.40275        3.01068       -0.03943
C          0.96069        3.22040       -1.37934
C         -0.41549        3.41030       -1.66718
C         -1.01440        2.76745       -2.81345
C         -0.22600        1.94510       -3.66186
C          1.16670        1.73001       -3.37517
C          1.50822        0.35523       -3.69839
C          2.41197       -0.34816       -2.86035
C          2.13943       -1.72083       -2.50948
C          0.97370       -2.34807       -2.97601
C         -3.76132       -0.29341        0.32607
C         -3.43861       -1.63843        0.02812
C         -2.53681       -2.38957        0.87478
C          2.47915        2.04509       -0.06140
C          2.55491        1.06764        0.97016
H          0.93364        5.60834        4.49710
H          0.56562        4.99459        2.87378
H          0.42053        6.72911        3.21429
H         -5.93213        4.03061        3.32185
H         -4.79265        2.71505        2.98017
H         -5.45101        2.91039        4.61709
H          0.27017        5.23511       -3.92849
H          0.93873        6.86905       -4.08149
H          0.28531        6.03369       -5.50982
H          6.25367        2.40223       -3.98281
H          4.75097        1.47843       -3.81650
H          5.55598        1.57150       -5.39311
H          5.25359        3.55282        3.33620
H          6.16755        2.75349        2.03640
H          4.39785        2.76849        1.99156
H          2.93054       -2.37400        5.79707
H          2.35367       -2.25693        4.12406
H          3.72493       -3.31017        4.50997
H          5.47934       -4.15950        2.49386
H          6.39402       -2.93664        1.58293
H          4.62532       -2.83722        1.68538
H          2.38737       -4.88822       -3.28657
H          3.71404       -5.46356       -4.31042
H          2.76779       -6.61772       -3.34226
H         -1.12829       -5.88925        4.24864
H         -1.89374       -6.74424        2.88916
H         -1.16471       -5.14851        2.63964
H         -6.25668       -1.23001        4.16294
H         -5.49797       -1.22653        2.56170
H         -7.01818       -2.10185        2.81216
H         -7.57260        1.42019       -2.94175
H         -7.84779       -0.30971       -2.63173
H         -6.31443        0.44877       -2.15886
H         -2.36084       -1.03648       -6.21086
H         -3.19752       -2.01711       -7.42618
H         -2.86195       -0.29853       -7.74165
60
C60_nocharge, optimised at pbe0/def2-svp with PCM(heptane)
C         -0.63673       -1.71891        3.98098
C          0.26767        1.59803       -1.74830
C         -2.23471       -0.13786        4.64387
C         -3.92030       -0.94311        2.50233
C          0.35546        3.98434        1.05713
C         -3.23190        0.71895        4.18234
C         -2.03038        2.05151       -1.66508
C         -0.95600       -2.79349        1.79003
C         -2.30949       -1.88326       -0.53716
C         -3.01209       -2.05987        0.65342
C         -3.80446        2.32185        0.01938
C         -0.26895       -1.17653       -1.44781
C          1.95306        2.40320        0.39386
C         -0.09675       -2.38327        2.88156
C          2.12438        1.15171       -0.19503
C         -2.88360       -1.83321        2.98222
C         -1.04279        1.07439       -2.07464
C         -2.32258       -2.52422        1.83957
C         -0.22584       -2.61017        0.55284
C         -3.51732        0.21672       -0.97013
C          0.91609        3.29337       -0.08566
C          1.83766       -0.86147        2.87675
C          0.08971        2.89866       -1.13610
C          0.99205       -0.67261       -1.13370
C         -0.88933       -2.16377       -0.58857
C         -3.13108        3.40675        0.57772
C          2.45777        0.12609        2.01746
C         -4.09116        0.30885        3.09091
C         -4.42492        1.33446        0.87852
C          1.08465       -2.08647        0.87928
C         -2.05690       -1.43859        4.03241
C          0.59995        2.18313        4.26116
C         -1.01110        4.25414        1.10635
C          2.03249        2.54308        1.83321
C         -1.74127        4.07099        2.34355
C          1.16412       -1.94603        2.31834
C         -1.33051        3.17883       -1.08485
C          0.06329       -0.59098        4.56151
C          1.68156       -1.13654        0.05225
C         -3.99954       -1.08305        1.06298
C         -2.95820        2.13316        4.02936
C          1.27635       -0.17057        4.01926
C         -2.56688       -0.72322       -1.36438
C         -4.24708        0.03366        0.26669
C          0.34250        3.34394        3.43345
C         -1.30575       -0.28619       -1.92795
C          1.04507        3.52030        2.24293
C         -4.34844        1.46941        2.26322
C          2.28028        1.42668        2.62917
C         -0.66093        1.74640        4.82407
C          1.26549        0.74115       -1.28678
C         -1.69764        2.63691        4.34400
C         -1.07719        3.62434        3.48480
C         -1.87026        3.84357        0.01483
C         -3.05143        3.54743        2.01724
C          1.55034        1.24299        3.86708
C         -0.92402        0.38561        4.97077
C         -3.24324        1.63118       -1.12295
C          2.38140       -0.00901        0.63225
C         -3.64822        2.59712        2.84371
60
C60_nocharge, optimised at pbe0/def2-tzvp with PCM(heptane)
C         -0.63757       -1.70914        3.96962
C          0.26308        1.59363       -1.73431
C         -2.23005       -0.13336        4.63048
C         -3.90794       -0.93476        2.49841
C          0.34861        3.97074        1.05874
C         -3.22177        0.71827        4.17163
C         -2.02689        2.04569       -1.65161
C         -0.95717       -2.77840        1.78845
C         -2.30464       -1.87271       -0.52808
C         -3.00325       -2.04828        0.65543
C         -3.79229        2.31598        0.02567
C         -0.27124       -1.16815       -1.43562
C          1.94100        2.39501        0.39780
C         -0.10094       -2.36954        2.87635
C          2.11118        1.15082       -0.18751
C         -2.87455       -1.82198        2.97648
C         -1.04273        1.07183       -2.06010
C         -2.31560       -2.51037        1.83751
C         -0.22944       -2.59584        0.55520
C         -3.50596        0.21833       -0.96092
C          0.90762        3.28234       -0.08027
C          1.82541       -0.85567        2.87052
C          0.08598        2.88998       -1.12446
C          0.98213       -0.66722       -1.12299
C         -0.88938       -2.15229       -0.57939
C         -3.12288        3.39467        0.58058
C          2.44359        0.12835        2.01416
C         -4.07801        0.30948        3.08375
C         -4.41053        1.33202        0.88203
C          1.07638       -2.07388        0.88102
C         -2.05289       -1.42964        4.02075
C          0.59425        2.17654        4.24916
C         -1.00986        4.23881        1.10778
C          2.02047        2.53474        1.83233
C         -1.73753        4.05626        2.34089
C          1.15588       -1.93417        2.31554
C         -1.32938        3.16937       -1.07339
C          0.05998       -0.58523        4.54790
C          1.66962       -1.12938        0.05908
C         -3.98736       -1.07455        1.06385
C         -2.94890        2.12760        4.01906
C          1.26619       -0.16723        4.00951
C         -2.56130       -0.71633       -1.35281
C         -4.23355        0.03565        0.27224
C          0.33769        3.33309        3.42422
C         -1.30447       -0.28077       -1.91394
C          1.03625        3.50866        2.24075
C         -4.33433        1.46609        2.25882
C          2.26675        1.42469        2.62388
C         -0.66243        1.74120        4.81007
C          1.25494        0.74191       -1.27546
C         -1.69568        2.62861        4.33175
C         -1.07745        3.61265        3.47552
C         -1.86605        3.82994        0.01985
C         -3.04339        3.53435        2.01527
C          1.53903        1.24193        3.85722
C         -0.92408        0.38848        4.95622
C         -3.23307        1.62774       -1.11328
C          2.36741       -0.00580        0.63722
C         -3.63650        2.58975        2.83711
60
C60_6minus, optimised at pbe0/def2-svp with PCM(heptane)
C         -1.58382        2.95218        0.64357
C         -0.20000        3.36099        0.56055
C          1.22689       -0.89925        3.19196
C          2.33557       -0.18030       -2.81980
C          1.69578       -2.79252        1.64658
C         -0.37236       -3.62150        0.53482
C         -3.33203        0.66842        0.73819
C          2.50480        2.40719        0.39167
C          2.37519       -2.79821        0.37139
C         -3.00452        0.65997       -1.73030
C          0.47604        3.34881       -0.69819
C          2.73508       -1.36422       -2.09295
C         -2.63158        1.09409        1.92934
C          2.79219        0.97545       -2.08266
C          1.26105        0.54406        3.19623
C         -3.04209       -0.76884       -1.73762
C         -3.36821       -0.77784        0.73210
C         -2.68882       -1.24602        1.91887
C         -1.71800       -2.69182       -1.82868
C          0.70609        2.18480       -2.70954
C          1.86587       -2.49871       -2.04543
C         -1.73188       -3.14129        0.62030
C         -1.87718       -2.42308        1.86540
C         -2.11541       -1.51131       -2.56078
C          0.30395       -3.63150       -0.72466
C         -1.76185        2.22834        1.88104
C         -0.22308        2.92920       -1.89200
C         -0.15383       -1.31275        3.27693
C          1.83661        2.87168       -0.78432
C         -0.37180       -3.16397       -1.91214
C         -2.23175       -0.09004        2.65584
C         -3.21986       -1.49035       -0.49922
C          3.32364        1.21951        0.33577
C         -2.27170        2.52788       -0.53556
C         -0.48975        2.19521        2.56529
C         -3.14916        1.38146       -0.48754
C          1.68743       -3.22284       -0.80744
C         -2.40071       -2.67817       -0.55486
C          3.25315       -1.65283        0.32401
C          0.32658       -3.19969        1.72754
C          2.21900        1.23954        2.39730
C          0.59390       -2.46554       -2.72928
C          1.98028        2.15160       -2.02808
C          3.47143        0.50670       -0.89520
C         -2.04428        1.36312       -2.54754
C          0.47581        2.89239        1.74839
C          1.82222        2.42101        1.66486
C          3.43632       -0.93899       -0.90205
C          0.25746        1.04174       -3.44060
C          1.07727       -0.14654       -3.49615
C         -0.97368       -0.12385        3.33193
C         -1.15766       -0.81520       -3.36003
C          0.20177       -1.29514       -3.45038
C          3.10766       -0.93129        1.56660
C          2.14775       -1.63462        2.38411
C         -1.59255        2.52159       -1.81012
C          3.14575        0.49731        1.57464
C         -0.60302       -2.45554        2.54587
C         -0.09821        1.02441        3.28687
C         -1.12359        0.62789       -3.35511
60
C60_6minus, optimised at pbe0/def2-tzvp with PCM(heptane)
C         -1.57616        2.93559        0.63886
C         -0.20001        3.34835        0.55800
C          1.22329       -0.89241        3.16839
C          2.32538       -0.18096       -2.81262
C          1.68783       -2.78632        1.64021
C         -0.37120       -3.60028        0.52812
C         -3.30817        0.66492        0.73161
C          2.49658        2.40119        0.39171
C          2.36900       -2.79602        0.37095
C         -2.99170        0.65848       -1.72591
C          0.47488        3.32959       -0.69186
C          2.72239       -1.35800       -2.08510
C         -2.61870        1.08705        1.92143
C          2.76932        0.96820       -2.07019
C          1.26012        0.54485        3.18320
C         -3.02983       -0.76412       -1.73628
C         -3.34440       -0.77495        0.72521
C         -2.66565       -1.23917        1.90653
C         -1.70965       -2.68631       -1.82389
C          0.70115        2.17274       -2.69757
C          1.85968       -2.48896       -2.03826
C         -1.72699       -3.13114        0.61521
C         -1.86782       -2.41346        1.85580
C         -2.10759       -1.51120       -2.55270
C          0.30367       -3.61923       -0.72167
C         -1.75600        2.21802        1.87460
C         -0.22107        2.91792       -1.88312
C         -0.15205       -1.30567        3.26151
C          1.83041        2.85981       -0.77877
C         -0.36924       -3.15413       -1.90693
C         -2.22170       -0.09001        2.64895
C         -3.19721       -1.48088       -0.49998
C          3.30095        1.21001        0.33631
C         -2.26531        2.52512       -0.53461
C         -0.48841        2.18707        2.55644
C         -3.13582        1.37655       -0.48741
C          1.67984       -3.20648       -0.80252
C         -2.39275       -2.67194       -0.55535
C          3.23951       -1.64743        0.32374
C          0.32473       -3.18874        1.71940
C          2.21128        1.24035        2.38902
C          0.59207       -2.45802       -2.72014
C          1.97139        2.14240       -2.01943
C          3.44813        0.50406       -0.88890
C         -2.03665        1.36253       -2.54054
C          0.47292        2.88320        1.74320
C          1.81335        2.41546        1.66026
C          3.41184       -0.93583       -0.89527
C          0.25570        1.03475       -3.42520
C          1.07033       -0.14955       -3.48327
C         -0.96665       -0.12139        3.31960
C         -1.15645       -0.81574       -3.34688
C          0.19923       -1.29331       -3.43656
C          3.09542       -0.92935        1.56224
C          2.14032       -1.63337        2.37683
C         -1.58415        2.51546       -1.80391
C          3.13353        0.49327        1.57258
C         -0.59753       -2.44369        2.53391
C         -0.09555        1.02239        3.27286
C         -1.11963        0.62153       -3.33212
23
Me-LMg+, optimised at pbe0/def2-svp with PCM(heptane)
Mg         3.14563        1.02606        1.26890
N          4.96247        0.36654        1.61613
N          3.10892        2.90662        1.82010
C          5.44010       -0.99016        1.41531
C          5.81301        1.29920        2.06566
C          1.94788        3.77868        1.79482
C          4.28712        3.38928        2.23547
C          5.48780        2.64990        2.32476
H          6.33264        3.23865        2.67788
C          4.36364        4.83216        2.64996
H          5.37917        5.11066        2.95110
H          3.68549        5.03198        3.49469
H          4.04972        5.49466        1.82811
C          7.23743        0.89781        2.32962
H          7.70480        0.48804        1.42063
H          7.28313        0.10480        3.09281
H          7.83831        1.74527        2.67615
H          5.81326       -1.44624        2.34737
H          4.62458       -1.62901        1.04730
H          6.25353       -1.04505        0.67256
H          1.69763        4.17529        2.79281
H          2.08229        4.64066        1.11996
H          1.06791        3.22475        1.43867
23
Me-LMg+, optimised at pbe0/def2-tzvp with PCM(heptane)
Mg         3.14572        1.02487        1.29474
N          4.95329        0.37304        1.62652
N          3.11530        2.89665        1.82263
C          5.44265       -0.98008        1.41792
C          5.80308        1.30078        2.07039
C          1.96130        3.78017        1.78886
C          4.28661        3.37927        2.23845
C          5.48149        2.64462        2.33178
H          6.31935        3.22841        2.68338
C          4.36331        4.81950        2.64988
H          5.37500        5.09552        2.93515
H          3.70056        5.01438        3.49762
H          4.03950        5.47541        1.83768
C          7.22682        0.90313        2.32491
H          7.68811        0.50750        1.41630
H          7.27827        0.11050        3.07627
H          7.81805        1.74613        2.67254
H          5.81529       -1.43220        2.34182
H          4.63475       -1.61377        1.04987
H          6.24793       -1.02060        0.67837
H          1.72108        4.18678        2.77556
H          2.10316        4.62224        1.10460
H          1.08587        3.22835        1.44553
