241
[Mg(THF)4(LtBuNiCO2)2], 1, electronic energy -7472,81298357 a.u.
 Mg                -0.00000017    0.00000130   -0.00000088
 Ni                 4.87090373   -0.02057653   -0.01959152
 Ni                -4.87090497    0.02057686    0.01959371
 N                  6.51917234   -1.09743063   -0.05195442
 N                  5.66411727    1.69252443   -0.28318343
 N                 -6.51917451    1.09742809    0.05195502
 N                 -5.66411637   -1.69252521    0.28318355
 O                  3.31989057   -1.23030438    0.19504906
 O                  1.94471857    0.54922103   -0.15066255
 O                 -1.94471854   -0.54921863    0.15066250
 O                 -0.03968771    1.13768155    1.76726397
 O                  0.03968620   -1.13767943   -1.76726627
 O                  0.49483817   -1.70830539    1.15123528
 O                 -0.49483673    1.70830710   -1.15123894
 O                 -3.31989252    1.23030569   -0.19504663
 C                  3.04934316   -0.00311623   -0.00536242
 C                  7.72293999   -0.59287231   -0.24655603
 C                  6.13529711   -2.45518653    0.12200982
 C                  6.97742148    1.87649993   -0.45679241
 C                  4.70134862    2.73186029   -0.10443672
 C                  3.81839721    2.27415069   -2.46838137
 C                  7.89222649    0.80022085   -0.44473160
 C                  9.06680111   -1.40236258   -0.25261223
 C                  5.79354053   -3.23289361   -1.01248679
 C                  5.92792953   -2.95336112    1.43000323
 C                  7.69659289    3.26961130   -0.68083941
 C                  4.57617534    3.35484538    1.16330232
 C                  3.81306466    3.05985557   -1.16043925
 C                  4.88224134    2.76581645   -3.46111638
 C                  2.43776288    2.21231169   -3.13410020
 C                  8.95005779   -2.93316265   -0.12397894
 C                  9.91912257   -0.91360980    0.94440934
 C                  9.81859916   -1.13486190   -1.57961092
 C                  5.23497077   -4.50137957   -0.81013401
 C                  6.00637477   -2.69443430   -2.42472480
 C                  5.37483993   -4.23184637    1.58309871
 C                  6.27033050   -2.11385133    2.65604157
 C                  8.65640892    3.52946615    0.50754619
 C                  6.81166337    4.52715712   -0.81771536
 C                  8.53278121    3.19837334   -1.98705381
 C                  3.62750776    4.37357561    1.32335530
 C                  5.41716051    2.89854600    2.35088581
 C                  2.90586751    4.10800379   -0.96084469
 C                  5.02249226   -5.00436244    0.47575864
 C                  4.70717469   -2.10055362   -2.99531335
 C                  6.59727134   -3.73761176   -3.38560500
 C                  5.00456400   -1.73756936    3.44157702
 C                  7.30052705   -2.79882179    3.56877837
 C                  2.81613764    4.77500930    0.26191152
 C                  4.64216047    1.85903878    3.17634207
 C                  5.91053818    4.04903089    3.23952012
 C                 -3.04934401    0.00311770    0.00536387
 C                  1.09329535    1.84756751    2.34258784
 C                 -1.25011478    1.42267679    2.52074574
 C                 -1.09329696   -1.84756512   -2.34259053
 C                  1.25011182   -1.42266970   -2.52075189
 C                  1.22834262   -1.69107396    2.40361590
 C                  0.53607287   -3.03540755    0.57041602
 C                 -1.22833916    1.69107457   -2.40362088
 C                 -0.53607037    3.03541064   -0.57042256
 C                  0.58737762    2.40192056    3.66847012
 C                 -0.90187988    2.62999058    3.38114673
 C                 -0.58737975   -2.40191698   -3.66847364
 C                  0.90187855   -2.62998417   -3.38115244
 C                  1.84702444   -3.08020855    2.53801560
 C                  0.88756912   -3.95739647    1.72744807
 C                 -1.84701818    3.08020995   -2.53802430
 C                 -0.88756200    3.95739756   -1.72745744
 C                 -7.72294157    0.59286836    0.24655424
 C                 -6.13530076    2.45518489   -0.12200709
 C                 -6.97742111   -1.87650312    0.45678897
 C                 -4.70134642   -2.73185988    0.10443675
 C                 -3.81840059   -2.27414933    2.46838282
 C                 -7.89222744   -0.80022558    0.44472632
 C                 -9.06680376    1.40235703    0.25261570
 C                 -5.79354503    3.23289075    1.01249038
 C                 -5.92793472    2.95336191   -1.42999982
 C                 -7.69658849   -3.26961636    0.68083577
 C                 -4.57617099   -3.35484464   -1.16330244
 C                 -3.81306264   -3.05985312    1.16043986
 C                 -4.88224107   -2.76582527    3.46111692
 C                 -2.43776686   -2.21229962    3.13410206
 C                 -8.95006440    2.93315720    0.12397963
 C                 -9.91913162    0.91360184   -0.94440041
 C                 -9.81859339    1.13485589    1.57961908
 C                 -5.23497879    4.50137858    0.81013952
 C                 -6.00637662    2.69442907    2.42472779
 C                 -5.37484919    4.23184915   -1.58309351
 C                 -6.27033235    2.11385274   -2.65603953
 C                 -8.65640336   -3.52947553   -0.50754979
 C                 -6.81165364   -4.52715837    0.81771132
 C                 -8.53277628   -3.19838063    1.98705054
 C                 -3.62750003   -4.37357168   -1.32335497
 C                 -5.41715612   -2.89854661   -2.35088640
 C                 -2.90586208   -4.10799860    0.96084566
 C                 -5.02250302    5.00436445   -0.47575234
 C                 -4.70717265    2.10055789    2.99531715
 C                 -6.59728187    3.73760195    3.38560773
 C                 -5.00456385    1.73757666   -3.44157472
 C                 -7.30053081    2.79882068   -3.56877599
 C                 -2.81612932   -4.77500319   -0.26191077
 C                 -4.64216036   -1.85903219   -3.17633743
 C                 -5.91052500   -4.04903163   -3.23952540
 H                  4.08892059    1.24089055   -2.19941950
 H                  8.92108898    1.09677565   -0.59095352
 H                  4.71558700    3.82163164   -3.73342496
 H                  4.85182015    2.16783732   -4.38694277
 H                  5.89112097    2.67544875   -3.03986021
 H                  1.67548965    1.88036627   -2.41575155
 H                  2.46016770    1.50236766   -3.97676778
 H                  2.12879558    3.18667941   -3.54743844
 H                  8.39680244   -3.38320289   -0.95608085
 H                  8.46888401   -3.24753650    0.80791460
 H                  9.96694024   -3.35764553   -0.13309813
 H                  9.39131758   -1.09283659    1.89457804
 H                 10.14974674    0.15918714    0.88495914
 H                 10.87378986   -1.46401033    0.97783367
 H                 10.75507472   -1.71556699   -1.60064937
 H                 10.08193353   -0.07769997   -1.71863501
 H                  9.20820701   -1.44694985   -2.44214743
 H                  4.95864878   -5.11122922   -1.67366474
 H                  6.73036836   -1.87006563   -2.35476878
 H                  5.20805144   -4.62638954    2.58907205
 H                  6.71558547   -1.17606230    2.29329490
 H                  9.42176739    2.74754591    0.60851038
 H                  8.10674087    3.58674260    1.45770501
 H                  9.17518921    4.49124402    0.36243592
 H                  6.28284792    4.78069675    0.10633098
 H                  6.06819114    4.44054917   -1.61681045
 H                  7.46780580    5.37714243   -1.06513460
 H                  9.03199993    4.16579778   -2.15694308
 H                  7.89320711    2.99419230   -2.85855181
 H                  9.31317011    2.42704150   -1.95838212
 H                  3.52443323    4.86759451    2.29199852
 H                  6.30310567    2.38559754    1.95479325
 H                  2.24087357    4.40379105   -1.77274356
 H                  4.58420045   -5.99647529    0.61300407
 H                  3.92115594   -2.87055972   -3.05708588
 H                  4.87127835   -1.69464926   -4.00717754
 H                  4.33403725   -1.28814450   -2.35566387
 H                  7.51485294   -4.19086370   -2.97815812
 H                  6.84938207   -3.26711991   -4.34977510
 H                  5.88592403   -4.55222869   -3.59748777
 H                  4.27726524   -1.24432994    2.78208370
 H                  5.24696319   -1.05113161    4.26826840
 H                  4.52242022   -2.62933195    3.87259837
 H                  6.90398205   -3.73608919    3.99261738
 H                  7.56748438   -2.14031213    4.41176057
 H                  8.22624978   -3.04326089    3.02542727
 H                  2.09604901    5.58699688    0.39316445
 H                  3.74315744    2.30887488    3.62810906
 H                  5.26691337    1.45338524    3.98820548
 H                  4.32702838    1.01991322    2.53897118
 H                  6.41860686    4.82847080    2.65027959
 H                  6.62237604    3.67085946    3.99092098
 H                  5.08435523    4.52934257    3.78823294
 H                  1.40340147    2.63754617    1.64491674
 H                 -1.49731948    0.53626290    3.12456859
 H                 -2.05946263    1.59959656    1.80534845
 H                 -1.92693302   -1.14611267   -2.43882381
 H                  1.49731155   -0.53625480   -3.12457527
 H                  2.05946239   -1.59958708   -1.80535708
 H                  0.51143715   -1.46046798    3.20738666
 H                  1.98230872   -0.89826517    2.35441153
 H                  1.31588317   -3.05300152   -0.20551068
 H                 -0.44432400   -3.22998210    0.12261805
 H                 -0.51143253    1.46046603   -3.20738988
 H                 -1.98230645    0.89826705   -2.35441601
 H                 -1.31588297    3.05300788    0.20550179
 H                  0.44432553    3.22998430   -0.12262205
 H                 -4.08893238   -1.24089110    2.19942191
 H                  1.12331161    3.31558895    3.96280858
 H                  0.71263461    1.65687886    4.47093829
 H                 -1.04517860    3.55954762    2.80652941
 H                 -1.52178299    2.68829039    4.28673694
 H                 -1.12331249   -3.31558625   -3.96281161
 H                 -0.71263918   -1.65687536   -4.47094151
 H                  1.04517994   -3.55954083   -2.80653513
 H                  1.52178062   -2.68828279   -4.28674345
 H                  1.94694807   -3.39083459    3.58790558
 H                  2.84241184   -3.08973741    2.07356827
 H                  1.34529892   -4.89694470    1.38552041
 H                 -0.01370864   -4.20049449    2.31194391
 H                 -1.94693986    3.39083387   -3.58791508
 H                 -2.84240625    3.08974180   -2.07357840
 H                 -1.34528954    4.89694807   -1.38553306
 H                  0.01371746    4.20049127   -2.31195247
 H                 -8.92108978   -1.09678143    0.59094747
 H                 -4.71557842   -3.82163978    3.73342307
 H                 -4.85182482   -2.16784789    4.38694461
 H                 -5.89112134   -2.67546477    3.03986052
 H                 -1.67549589   -1.88034950    2.41575321
 H                 -2.46017719   -1.50235496    3.97676897
 H                 -2.12879285   -3.18666478    3.54744133
 H                 -8.39680927    3.38320089    0.95607966
 H                 -8.46889290    3.24753048   -0.80791527
 H                 -9.96694802    3.35763733    0.13309952
 H                 -9.39133229    1.09282853   -1.89457233
 H                -10.14975468   -0.15919521   -0.88494841
 H                -10.87379965    1.46400128   -0.97781957
 H                -10.75507181    1.71555628    1.60066129
 H                -10.08192114    0.07769280    1.71864693
 H                 -9.20819828    1.44694904    2.44215156
 H                 -4.95865758    5.11122731    1.67367118
 H                 -6.73036391    1.87005504    2.35477080
 H                 -5.20806259    4.62639456   -2.58906628
 H                 -6.71558410    1.17606147   -2.29329465
 H                 -9.42176549   -2.74755894   -0.60851422
 H                 -8.10673494   -3.58674959   -1.45770860
 H                 -9.17517926   -4.49125574   -0.36243938
 H                 -6.28283480   -4.78069326   -0.10633447
 H                 -6.06818347   -4.44054859    1.61680816
 H                 -7.46779262   -5.37714730    1.06512727
 H                 -9.03199083   -4.16580697    2.15694144
 H                 -7.89320250   -2.99419571    2.85854789
 H                 -9.31316826   -2.42705193    1.95837830
 H                 -3.52442336   -4.86759003   -2.29199822
 H                 -6.30310514   -2.38560458   -1.95479430
 H                 -2.24086798   -4.40378405    1.77274503
 H                 -4.58421416    5.99647884   -0.61299642
 H                 -3.92115856    2.87056891    3.05708796
 H                 -4.87127345    1.69465465    4.00718225
 H                 -4.33403024    1.28814979    2.35566924
 H                 -7.51486707    4.19084640    2.97816068
 H                 -6.84938900    3.26710839    4.34977794
 H                 -5.88594117    4.55222472    3.59749038
 H                 -4.27726341    1.24433956   -2.78208150
 H                 -5.24695972    1.05113867   -4.26826688
 H                 -4.52242337    2.62934161   -3.87259491
 H                 -6.90398972    3.73609110   -3.99261198
 H                 -7.56748369    2.14031186   -4.41176025
 H                 -8.22625555    3.04325380   -3.02542564
 H                 -2.09603815   -5.58698852   -0.39316367
 H                 -3.74315476   -2.30886194   -3.62810562
 H                 -5.26691452   -1.45337805   -3.98819957
 H                 -4.32703290   -1.01990789   -2.53896259
 H                 -6.41859146   -4.82847579   -2.65028859
 H                 -6.62236254   -3.67086196   -3.99092748
 H                 -5.08433788   -4.52933755   -3.78823696
 H                  1.92693103    1.14611471    2.43882173
 H                 -1.40340240   -2.63754432   -1.64491978
241
[Ca(THF)4(LtBuNiCO2)2], 2, electronic energy -7950,34208003 a.u.
 Ca                -0.00000081    0.00000296   -0.00000362
 Ni                -5.07027498    0.00709356   -0.04256346
 Ni                 5.07027475   -0.00709384    0.04256291
 N                  6.74946769   -1.01079439   -0.02081113
 N                  5.75669481    1.73015227   -0.29089347
 N                 -6.74946912    1.01079182    0.02081698
 N                 -5.75669217   -1.73015466    0.29088777
 O                  3.50575414   -1.22694567    0.33635575
 O                  2.18432670    0.61912639    0.15640043
 O                 -2.18432718   -0.61912431   -0.15640919
 O                 -0.22293783    1.26807813    1.99195980
 O                  0.22294080   -1.26807417   -1.99196507
 O                  0.54490558   -1.93026742    1.29088485
 O                 -0.54490877    1.93027523   -1.29088939
 O                 -3.50575537    1.22694850   -0.33635296
 H                  4.16871765    1.09469685   -2.16423003
 C                  3.26817693    0.01463936    0.18464414
 C                  7.92594503   -0.45205428   -0.23366597
 C                  6.42302481   -2.37987251    0.17332034
 C                  7.05612797    1.97378855   -0.48909511
 C                  4.73384773    2.71831785   -0.15233879
 C                  3.87033226    2.10532074   -2.48679159
 C                  8.02404300    0.94401027   -0.45965267
 C                  9.30606035   -1.19630597   -0.23088868
 C                  6.12293336   -3.19081712   -0.94986011
 C                  6.22437198   -2.86389651    1.48852478
 C                  7.69944049    3.39551355   -0.75080487
 C                  4.56003781    3.36909983    1.09464186
 C                  3.82477028    2.95015891   -1.21703867
 C                  4.93415934    2.57889382   -3.48851678
 C                  2.50345175    1.96730370   -3.17013354
 C                  9.25929453   -2.72752562   -0.06694846
 C                 10.13960665   -0.64274780    0.95098693
 C                 10.03885030   -0.92300065   -1.56703902
 C                  5.62557787   -4.48177766   -0.72999473
 C                  6.29968338   -2.65474892   -2.36748629
 C                  5.73089123   -4.16413716    1.65955522
 C                  6.50395638   -1.98416851    2.70194063
 C                  8.63084759    3.73648128    0.43936112
 C                  6.74555342    4.59603325   -0.92942061
 C                  8.54946119    3.33807655   -2.04842817
 C                  3.55222535    4.33490112    1.21809841
 C                  5.39544022    2.98108887    2.30948705
 C                  2.84956491    3.94247237   -1.05352401
 C                  5.42933153   -4.97328232    0.56318513
 C                  4.96669448   -2.12071730   -2.91910849
 C                  6.92222395   -3.67586074   -3.33114252
 C                  5.20648435   -1.65939142    3.45966768
 C                  7.55595281   -2.59585683    3.64104916
 C                  2.72074588    4.64947520    0.14298947
 C                  4.61663182    1.97117931    3.16979647
 C                  5.85915570    4.17835680    3.15128894
 C                 -3.26817760   -0.01463709   -0.18464792
 C                  0.88585232    1.98872271    2.60442877
 C                 -1.48135772    1.68455148    2.58119921
 C                 -0.88585098   -1.98871238   -2.60443884
 C                  1.48136089   -1.68455569   -2.58119855
 C                  1.30523044   -1.89120917    2.52884414
 C                  0.73776383   -3.20794648    0.63564595
 C                 -1.30523996    1.89121996   -2.52884479
 C                 -0.73776070    3.20795406   -0.63564817
 C                  0.26096464    2.83576466    3.71218409
 C                 -1.17954753    3.03422625    3.21832688
 C                 -0.26096350   -2.83575760   -3.71219161
 C                  1.17954497   -3.03422847   -3.21832760
 C                  2.03942282   -3.23025649    2.60644559
 C                  1.15975052   -4.15145086    1.75108057
 C                 -2.03943067    3.23026840   -2.60644062
 C                 -1.15975194    4.15146038   -1.75107952
 C                 -7.92594534    0.45204942    0.23367213
 C                 -6.42302856    2.37987121   -0.17331008
 C                 -7.05612453   -1.97379317    0.48909160
 C                 -4.73384377   -2.71831820    0.15232922
 C                 -3.87032744   -2.10532843    2.48678383
 C                 -8.02404094   -0.94401592    0.45965463
 C                 -9.30606146    1.19629952    0.23090095
 C                 -6.12293728    3.19081221    0.94987307
 C                 -6.22437833    2.86390058   -1.48851298
 C                 -7.69943557   -3.39551956    0.75079814
 C                 -4.56003376   -3.36909571   -1.09465369
 C                 -3.82476541   -2.95016181    1.21702775
 C                 -4.93415108   -2.57890873    3.48850924
 C                 -2.50344582   -1.96730992    3.17012339
 C                 -9.25929786    2.72751945    0.06696261
 C                -10.13961173    0.64274182   -0.95097210
 C                -10.03884590    0.92299177    1.56705380
 C                 -5.62558507    4.48177476    0.73001189
 C                 -6.29968364    2.65473805    2.36749742
 C                 -5.73090081    4.16414300   -1.65953913
 C                 -6.50396188    1.98417640   -2.70193178
 C                 -8.63084463   -3.73648380   -0.43936727
 C                 -6.74554807   -4.59603968    0.92940883
 C                 -8.54945410   -3.33808713    2.04842304
 C                 -3.55222039   -4.33489554   -1.21811409
 C                 -5.39543794   -2.98108207   -2.30949681
 C                 -2.84955927   -3.94247387    1.05350933
 C                 -5.42934180    4.97328478   -0.56316639
 C                 -4.96669282    2.12070598    2.91911457
 C                 -6.92222369    3.67584517    3.33115903
 C                 -5.20648961    1.65940438   -3.45966058
 C                 -7.55595990    2.59586616   -3.64103766
 C                 -2.72074000   -4.64947242   -0.14300667
 C                 -4.61663062   -1.97117124   -3.16980574
 C                 -5.85915538   -4.17834823   -3.15130014
 H                  9.03623885    1.28861145   -0.61762257
 H                  4.73644799    3.61198461   -3.82062298
 H                  4.94069057    1.93091639   -4.38061706
 H                  5.93770122    2.54647149   -3.04651857
 H                  1.73246950    1.64558536   -2.45520457
 H                  2.56427711    1.22332047   -3.98068412
 H                  2.16880934    2.91248636   -3.62898037
 H                  8.72561784   -3.22150304   -0.88704584
 H                  8.79387890   -3.04115501    0.87354758
 H                 10.29427177   -3.10594460   -0.06857215
 H                  9.62492769   -0.82733147    1.90744538
 H                 10.31806432    0.43844900    0.86835904
 H                 11.11971578   -1.14608374    0.99047192
 H                 11.00189410   -1.45884476   -1.58067884
 H                 10.25066143    0.14239172   -1.72990211
 H                  9.44036009   -1.28221371   -2.41954773
 H                  5.38390220   -5.11793921   -1.58489842
 H                  6.98734514   -1.79882577   -2.31119446
 H                  5.57137107   -4.54773547    2.67092962
 H                  6.90464315   -1.03158260    2.32576725
 H                  9.43878912    3.00188693    0.56250862
 H                  8.06888443    3.77899481    1.38308237
 H                  9.09412000    4.72402218    0.27947809
 H                  6.19534783    4.84513704   -0.01680840
 H                  6.01508630    4.44227225   -1.73090597
 H                  7.35395766    5.47480209   -1.19759952
 H                  8.99519105    4.32743418   -2.23939387
 H                  7.92918132    3.07675231   -2.91878836
 H                  9.37199552    2.61326906   -1.99510397
 H                  3.41424659    4.85153654    2.17076589
 H                  6.29270295    2.46228268    1.94692195
 H                  2.15903452    4.15743177   -1.87018168
 H                  5.03984927   -5.98357390    0.71440635
 H                  4.22172802   -2.93028905   -2.98379996
 H                  5.09848115   -1.69217036   -3.92636448
 H                  4.55759057   -1.33859495   -2.26309102
 H                  7.86616287   -4.08318265   -2.93540649
 H                  7.13714321   -3.20089469   -4.30210949
 H                  6.24611450   -4.52391193   -3.52672757
 H                  4.46558422   -1.21835989    2.77805747
 H                  5.39933168   -0.94551688    4.27642597
 H                  4.76421927   -2.56711714    3.90090557
 H                  7.20535669   -3.54630887    4.07602082
 H                  7.77456662   -1.90957243    4.47577032
 H                  8.50127182   -2.79813864    3.11394242
 H                  1.95355864    5.42168339    0.24570147
 H                  3.71047586    2.43647404    3.59118733
 H                  5.23373348    1.60328422    4.00550361
 H                  4.30948037    1.10522427    2.56503625
 H                  6.36682745    4.93662678    2.53483849
 H                  6.56267971    3.84633117    3.93188002
 H                  5.01688287    4.67235945    3.66213605
 H                  1.37131840    2.59342977    1.82513101
 H                 -1.78735632    0.93670723    3.33138141
 H                 -2.23521788    1.71133560    1.78328993
 H                 -1.61798754   -1.25383399   -2.96458802
 H                  1.78736796   -0.93671339   -3.33137922
 H                  2.23521692   -1.71134477   -1.78328561
 H                  0.58605156   -1.74886573    3.35192493
 H                  1.99010208   -1.03317992    2.48944932
 H                  1.53742651   -3.10168711   -0.11399070
 H                 -0.20758549   -3.47072848    0.14375768
 H                 -0.58606562    1.74887665   -3.35192954
 H                 -1.99011264    1.03319164   -2.48944765
 H                 -1.53741938    3.10169559    0.11399283
 H                  0.20759195    3.47073382   -0.14376508
 H                 -4.16871642   -1.09470420    2.16422696
 H                  0.80436947    3.77976336    3.86251543
 H                  0.26167818    2.28646821    4.66733314
 H                 -1.22448465    3.83185466    2.45938055
 H                 -1.88548150    3.28590958    4.02229016
 H                 -0.80437358   -3.77975279   -3.86252596
 H                 -0.26166907   -2.28646068   -4.66734039
 H                  1.22447339   -3.83185714   -2.45938104
 H                  1.88548108   -3.28591636   -4.02228755
 H                  2.16233299   -3.57829090    3.64217543
 H                  3.03383434   -3.13504436    2.14853783
 H                  1.69876287   -5.03213540    1.37242114
 H                  0.27751831   -4.49701386    2.31488395
 H                 -2.16234614    3.57830422   -3.64216936
 H                 -3.03383974    3.13505730   -2.14852734
 H                 -1.69876064    5.03214549   -1.37241615
 H                 -0.27752222    4.49702237   -2.31488743
 H                 -9.03623600   -1.28861896    0.61762546
 H                 -4.73643628   -3.61200050    3.82061037
 H                 -4.94068214   -1.93093531    4.38061245
 H                 -5.93769407   -2.54648720    3.04651336
 H                 -1.73246583   -1.64558741    2.45519386
 H                 -2.56427142   -1.22332937    3.98067642
 H                 -2.16879994   -2.91249314    3.62896657
 H                 -8.72561583    3.22149598    0.88705706
 H                 -8.79388896    3.04115056   -0.87353617
 H                -10.29427542    3.10593769    0.06859398
 H                 -9.62493648    0.82732682   -1.90743230
 H                -10.31806808   -0.43845521   -0.86834445
 H                -11.11972139    1.14607690   -0.99045292
 H                -11.00189061    1.45883417    1.58069768
 H                -10.25065444   -0.14240114    1.72991689
 H                 -9.44035305    1.28220529    2.41956049
 H                 -5.38390987    5.11793372    1.58491767
 H                 -6.98734435    1.79881415    2.31120350
 H                 -5.57138271    4.54774543   -2.67091226
 H                 -6.90464675    1.03158843   -2.32576157
 H                 -9.43878547   -3.00188823   -0.56251208
 H                 -8.06888284   -3.77899592   -1.38308938
 H                 -9.09411793   -4.72402453   -0.27948576
 H                 -6.19534598   -4.84514267    0.01679437
 H                 -6.01507799   -4.44227988    1.73089173
 H                 -7.35395157   -5.47480871    1.19758892
 H                 -8.99518184   -4.32744604    2.23938710
 H                 -7.92917317   -3.07676389    2.91878277
 H                 -9.37198991   -2.61328107    1.99510209
 H                 -3.41424153   -4.85152752   -2.17078342
 H                 -6.29269983   -2.46227620   -1.94692916
 H                 -2.15902851   -4.15743555    1.87016613
 H                 -5.03986228    5.98357792   -0.71438430
 H                 -4.22172702    2.93027826    2.98380738
 H                 -5.09847675    1.69215514    3.92636927
 H                 -4.55758959    1.33858653    2.26309323
 H                 -7.86616424    4.08316695    2.93542679
 H                 -7.13713982    3.20087509    4.30212473
 H                 -6.24611519    4.52389679    3.52674566
 H                 -4.46558828    1.21837209   -2.77805214
 H                 -5.39933586    0.94553211   -4.27642112
 H                 -4.76422652    2.56713244   -3.90089566
 H                 -7.20536574    3.54632044   -4.07600604
 H                 -7.77457271    1.90958436   -4.47576121
 H                 -8.50127907    2.79814424   -3.11392978
 H                 -1.95355201   -5.42167947   -0.24572173
 H                 -3.71047588   -2.43646577   -3.59119938
 H                 -5.23373376   -1.60327407   -4.00551090
 H                 -4.30947736   -1.10521766   -2.56504438
 H                 -6.36682666   -4.93661901   -2.53485026
 H                 -6.56268040   -3.84632076   -3.93188957
 H                 -5.01688362   -4.67235045   -3.66214942
 H                  1.61799476    1.25384878    2.96457514
 H                 -1.37132375   -2.59341685   -1.82514331
148
[MgI(THF)4(LtBuNiCO2)], 1´, electronic energy -4599,17140409 a.u.
 Mg                 3.13555243   -0.18184391    0.02498525
 Ni                -1.70458544   -0.04584865   -0.02252471
 I                  6.00195730   -1.09160536    0.42124841
 N                 -3.36344544   -1.10452485   -0.00953010
 N                 -2.48316790    1.66838731   -0.31735908
 O                  1.23420801    0.47634514   -0.18679926
 O                  3.02315731   -1.22141557   -1.82940014
 O                  3.11401787    0.93121894    1.84487863
 O                  3.83983566    1.49016932   -0.97282736
 O                  2.63078416   -1.91783224    1.01641475
 O                 -0.16659464   -1.26206851    0.24876029
 C                  0.11792742   -0.05109166   -0.01216655
 C                  4.04263078   -1.87083147   -2.63468666
 C                  1.71448355   -1.40139209   -2.46313216
 C                  1.92032695    1.58950258    2.37166029
 C                  4.26376098    1.26014018    2.67553612
 C                  4.66992327    1.51739784   -2.16419905
 C                  3.57769520    2.84041030   -0.50277480
 C                  2.02669846   -1.97832426    2.33406602
 C                  2.70244439   -3.24378162    0.42990278
 C                  3.43327576   -1.95681764   -4.02430105
 C                  1.96672238   -2.26047850   -3.69868461
 C                  2.33507116    2.16573742    3.71882879
 C                  3.82309848    2.45976979    3.50235185
 C                  5.16438875    2.95545708   -2.27050474
 C                  4.00642046    3.74614798   -1.64888104
 C                  1.43930981   -3.37914450    2.43345496
 C                  2.41156247   -4.20018034    1.57910071
 C                 -4.56519523   -0.59182781   -0.19535496
 C                 -2.99396414   -2.46853938    0.14923195
 C                 -3.79785307    1.86287838   -0.47428416
 C                 -1.51699286    2.70109715   -0.12390344
 C                 -0.59254652    2.23432102   -2.47010200
 C                 -4.72315410    0.79802129   -0.42535573
 C                 -5.91887616   -1.38420319   -0.15188173
 C                 -2.72067662   -3.25192252   -1.00002455
 C                 -2.73645453   -2.97147711    1.44604203
 C                 -4.50301525    3.25796138   -0.72952137
 C                 -1.41126868    3.32127164    1.14757803
 C                 -0.60936021    3.02593051   -1.16527401
 C                 -1.68451430    2.66832813   -3.45915169
 C                  0.78102257    2.22531945   -3.15340459
 C                 -5.82117707   -2.91235516    0.01881258
 C                 -6.73584143   -0.85073540    1.05116994
 C                 -6.69848411   -1.14252505   -1.46764890
 C                 -2.19403824   -4.53786419   -0.82286964
 C                 -2.96609537   -2.69878620   -2.40134363
 C                 -2.21992883   -4.26785412    1.57428980
 C                 -2.98329738   -2.11942258    2.68597670
 C                 -5.47190866    3.55594601    0.44235959
 C                 -3.60442150    4.50322905   -0.88621211
 C                 -5.32800870    3.16281093   -2.04146447
 C                 -0.45631233    4.33112075    1.32682307
 C                 -2.28765546    2.87703535    2.31508146
 C                  0.29742447    4.07112696   -0.94821346
 C                 -1.94522494   -5.05094359    0.45254271
 C                 -1.67128728   -2.12463411   -3.00150528
 C                 -3.60372757   -3.72096521   -3.35432218
 C                 -1.66520081   -1.81222358    3.41412072
 C                 -4.00786455   -2.75288238    3.64097223
 C                  0.37304934    4.73168804    0.27928294
 C                 -1.57409925    1.79556743    3.14215802
 C                 -2.75536869    4.03229119    3.21127952
 H                  4.24406797   -2.87001190   -2.21437309
 H                  1.33383718   -0.40418187   -2.71167214
 H                  1.03801831   -1.85744040   -1.73260603
 H                  1.11622102    0.85024155    2.43218751
 H                  4.49791139    0.38566110    3.30378759
 H                  5.11756547    1.44541218    2.01274459
 H                  4.04220898    1.22484048   -3.02130003
 H                  5.47292087    0.78172270   -2.02757562
 H                  4.17965186    3.01358847    0.40234793
 H                  2.51337150    2.90216071   -0.25122506
 H                  2.81556377   -1.79073719    3.08043561
 H                  1.26950276   -1.19027296    2.39563555
 H                  1.93640461   -3.31196306   -0.35683899
 H                  3.70115615   -3.35543101   -0.01184432
 H                 -0.81654332    1.19268380   -2.18966052
 H                  3.91502994   -2.72509311   -4.64573681
 H                  3.52429463   -0.98619121   -4.53905584
 H                  1.84356877   -3.32873511   -3.45859876
 H                  1.27342182   -2.01510551   -4.51520943
 H                  1.74508546    3.05553051    3.98072361
 H                  2.20298046    1.41860246    4.51802941
 H                  3.95019831    3.39051013    2.92548856
 H                  4.39523030    2.55371502    4.43622093
 H                  5.38332386    3.24334382   -3.30851809
 H                  6.08231636    3.08634156   -1.67564403
 H                  4.29595649    4.74756984   -1.30031972
 H                  3.18682504    3.85747799   -2.37476190
 H                  1.36414963   -3.72753978    3.47347986
 H                  0.43507519   -3.39027979    1.98549938
 H                  1.98354393   -5.14967664    1.22665329
 H                  3.33452689   -4.42122892    2.13897328
 H                 -5.75071707    1.10211654   -0.56561899
 H                 -1.56278526    3.72518562   -3.75014301
 H                 -1.63902420    2.05708096   -4.37557047
 H                 -2.68408258    2.54335269   -3.02579742
 H                  1.56677736    1.91338959   -2.45041871
 H                  0.77401399    1.51979037   -3.99961129
 H                  1.04885475    3.21212298   -3.56531817
 H                 -5.30132663   -3.39682023   -0.81548299
 H                 -5.31611792   -3.20597067    0.94490152
 H                 -6.84433377   -3.32001064    0.05414253
 H                 -6.18770217   -1.01204130    1.99311147
 H                 -6.95333418    0.22320073    0.96833255
 H                 -7.69676079   -1.38646208    1.12188269
 H                 -7.64233888   -1.71118794   -1.45057253
 H                 -6.95222592   -0.08614686   -1.62898452
 H                 -6.11349707   -1.48573495   -2.33584760
 H                 -1.97325704   -5.15406483   -1.69770963
 H                 -3.67112420   -1.86107308   -2.30498957
 H                 -2.02003325   -4.66851964    2.57173943
 H                 -3.39468621   -1.15907343    2.34213090
 H                 -6.24519850    2.78393197    0.55698483
 H                 -4.93159648    3.63527290    1.39618775
 H                 -5.98142427    4.51734003    0.26601032
 H                 -3.07963714    4.77052111    0.03658139
 H                 -2.85684381    4.39234871   -1.67821151
 H                 -4.24993804    5.35448407   -1.15613110
 H                 -5.82386492    4.12758361   -2.23489181
 H                 -4.68146083    2.94034474   -2.90323375
 H                 -6.10936732    2.39272742   -2.00319575
 H                 -0.36587015    4.82255050    2.29789444
 H                 -3.18514986    2.40464293    1.89614297
 H                  0.97340588    4.37168720   -1.74912689
 H                 -1.53565937   -6.05770496    0.57010739
 H                 -0.90447380   -2.91028751   -3.09667831
 H                 -1.85458160   -1.70062681   -4.00258720
 H                 -1.26249802   -1.32855969   -2.36218208
 H                 -4.51814495   -4.16001380   -2.92482884
 H                 -3.87385818   -3.23613835   -4.30639373
 H                 -2.91491012   -4.54704493   -3.59429753
 H                 -0.94596301   -1.35773113    2.71950213
 H                 -1.83320614   -1.11613139    4.25109888
 H                 -1.21032133   -2.72901128    3.82230122
 H                 -3.64581240   -3.71455414    4.04042693
 H                 -4.19898680   -2.08752752    4.49904238
 H                 -4.96944861   -2.94026139    3.13872159
 H                  1.09509881    5.53952465    0.42444109
 H                 -0.66797595    2.20035347    3.62060552
 H                 -2.23410004    1.40710070    3.93447872
 H                 -1.27983595    0.94986199    2.50396736
 H                 -3.21930133    4.84006040    2.62366592
 H                 -3.49809548    3.67039232    3.94035275
 H                 -1.92395599    4.47109672    3.78623495
 H                  4.96086405   -1.27944645   -2.56474473
 H                  1.60894322    2.36534093    1.66029805
148
[CaI(THF)4(LtBuNiCO2)], 2´, electronic energy -5076,71154505 a.u.
 Ca                -3.27207401   -0.16911396    0.20298057
 Ni                 1.76096546   -0.02953283   -0.02856488
 I                 -6.00150782   -1.57041204   -0.52722648
 N                  3.40350205   -1.11748665   -0.08502164
 N                  2.58066249    1.67353954   -0.18932841
 O                 -3.70803523    1.33118900    2.00325548
 O                 -2.49660495   -1.28766315   -1.73848421
 O                 -2.76389642   -1.76475116    1.92152122
 O                 -3.91595573    1.72423171   -1.06286914
 O                 -1.12775680    0.67635389    0.25780266
 O                  0.16407661   -1.19351079    0.17417576
 C                 -4.15398521    0.94044769    3.32507217
 C                 -3.00985357    2.61145675    2.07349335
 C                 -2.78929010   -0.84174080   -3.08318612
 C                 -2.16693292   -2.70412865   -1.73242656
 C                 -1.62589796   -1.66694656    2.81208267
 C                 -3.18482772   -3.14624975    1.96962701
 C                 -2.99867293    2.61844640   -1.74485016
 C                 -5.22433079    2.35027826   -0.93199614
 C                 -0.04924337    0.06020840    0.14557425
 C                 -3.23455765    1.69681175    4.27357627
 C                 -3.07631847    3.03615874    3.54119619
 C                 -2.17343163   -1.89874382   -3.99025971
 C                 -2.37248224   -3.18106009   -3.17013737
 C                 -0.87303749   -2.99989907    2.67066511
 C                 -1.87646462   -3.93377170    1.94844264
 C                 -3.62250583    3.99826652   -1.60253137
 C                 -5.12108426    3.67661300   -1.68567963
 C                  4.61421131   -0.61917396   -0.26056205
 C                  3.02051142   -2.46681835    0.14043571
 C                  3.89240588    1.86005833   -0.34364927
 C                  1.59562542    2.70610487   -0.14542217
 C                  5.94099990   -1.45026567   -0.37173620
 C                  4.79985381    0.77775381   -0.39417227
 C                  2.56637020   -3.24827180   -0.94836244
 C                  2.94205709   -2.95391809    1.46866331
 C                  4.61352814    3.25606842   -0.49762258
 C                  1.14973192    3.18766774    1.10704059
 C                  1.00835558    3.16194355   -1.35018585
 C                  5.82427821   -2.97047136   -0.15015791
 C                  6.95604780   -0.93508355    0.67800488
 C                  6.50936351   -1.24830207   -1.79805905
 C                  2.68469503   -2.73383102   -2.37873481
 C                  1.99634599   -4.50043901   -0.68370983
 C                  2.37521761   -4.21652000    1.68382008
 C                  3.44831480   -2.10941759    2.63476605
 C                  3.75903422    4.53772660   -0.40712712
 C                  5.30141135    3.29397348   -1.88574654
 C                  5.67873626    3.38129764    0.62234114
 C                  1.69870601    2.62178924    2.41230117
 C                  0.16700174    4.18612084    1.12977467
 C                  0.03059407    4.16200418   -1.27889755
 C                  1.40406889    2.55434111   -2.69260930
 C                  3.37492566   -3.73826130   -3.31513010
 C                  1.31625230   -2.31334533   -2.93504489
 C                  1.89178929   -4.98452498    0.62174665
 C                  4.23567430   -2.92186819    3.67326071
 C                  2.30484517   -1.32780150    3.30359745
 C                  2.40976467    3.68202451    3.26803543
 C                  0.59059093    1.92266088    3.21660912
 C                 -0.38237260    4.68612642   -0.05163449
 C                  1.67145169    3.60150980   -3.78356671
 C                  0.34685499    1.53566703   -3.15560924
 H                 -4.08495309   -0.15390238    3.38972447
 H                 -5.20827871    1.24270437    3.45196934
 H                 -3.51134557    3.31565837    1.39479121
 H                 -1.98239378    2.44924238    1.71923506
 H                 -2.34974997    0.15716555   -3.20498806
 H                 -3.88470299   -0.77531848   -3.20142115
 H                 -2.83476784   -3.20829573   -1.01855700
 H                 -1.12842020   -2.79372750   -1.38306357
 H                 -2.00359824   -1.50997814    3.83760282
 H                 -1.04224417   -0.79298259    2.50342168
 H                 -3.85680751   -3.31874227    1.11831787
 H                 -3.74996785   -3.31085101    2.90498816
 H                 -2.93755150    2.31771821   -2.80493062
 H                 -2.01257762    2.50573811   -1.27799737
 H                 -5.41798481    2.49065358    0.14426860
 H                 -5.97673518    1.65758231   -1.33426272
 H                 -3.65662483    1.79744614    5.28376532
 H                 -2.26340388    1.18123712    4.35024173
 H                 -3.95618381    3.67345650    3.72316311
 H                 -2.18395077    3.59992800    3.84802492
 H                 -2.65703114   -1.93625004   -4.97700151
 H                 -1.10247244   -1.69353367   -4.13670400
 H                 -3.39721154   -3.56196366   -3.30352864
 H                 -1.67189232   -3.98317179   -3.44383412
 H                  0.03375516   -2.86874451    2.07072971
 H                 -0.58131233   -3.38984310    3.65658938
 H                 -1.55458489   -4.10372789    0.91096337
 H                 -1.98198210   -4.91380260    2.43539139
 H                 -3.36495471    4.43253528   -0.62389915
 H                 -3.28073660    4.69444162   -2.38173040
 H                 -5.76022310    4.45429533   -1.24369497
 H                 -5.42340522    3.54480072   -2.73684112
 H                  5.16394655   -3.45664401   -0.87575995
 H                  5.46522605   -3.22359609    0.85405656
 H                  6.82703348   -3.41251936   -0.26590465
 H                  6.54883924   -1.03912140    1.69644434
 H                  7.88332610   -1.52821006    0.62270779
 H                  7.22825747    0.11867059    0.53075311
 H                  5.79847077   -1.61751806   -2.55448684
 H                  7.44892830   -1.81349647   -1.91297826
 H                  6.72053725   -0.19314314   -2.02109160
 H                  3.30876654   -1.82951302   -2.34595505
 H                  4.13824380   -1.36249167    2.21713720
 H                  3.22918359    4.63161730    0.54652508
 H                  3.01966160    4.61765442   -1.20989082
 H                  4.43797144    5.40110707   -0.49650213
 H                  4.55682579    3.19073594   -2.69060914
 H                  5.81485997    4.25971700   -2.02293322
 H                  6.04689805    2.49733577   -2.01316133
 H                  5.20566723    3.31918653    1.61504905
 H                  6.18501284    4.35744275    0.54848329
 H                  6.45083233    2.60251405    0.57130054
 H                  2.43833164    1.85351315    2.14516813
 H                  2.33644190    1.99472518   -2.53514167
 H                  4.36425704   -4.03545341   -2.93330698
 H                  2.77606963   -4.65460883   -3.44389965
 H                  3.51690501   -3.29538534   -4.31458702
 H                  0.83648350   -1.57640532   -2.27608877
 H                  0.64579984   -3.18406341   -3.01698924
 H                  1.41947802   -1.86983639   -3.93914475
 H                  5.05306278   -3.49349439    3.20554415
 H                  3.59167589   -3.63561714    4.21214332
 H                  4.67787230   -2.24994768    4.42672807
 H                  1.74793889   -0.73201234    2.56597123
 H                  1.59374274   -2.01254865    3.79179856
 H                  2.69818501   -0.64041966    4.07042820
 H                  3.24067246    4.15385551    2.72214769
 H                  1.71605299    4.48122378    3.57787893
 H                  2.82284256    3.22661063    4.18314005
 H                  0.06874574    1.18121522    2.59655174
 H                 -0.15633365    2.64643353    3.57842630
 H                  1.01037190    1.40719235    4.09472181
 H                  2.42393069    4.33900635   -3.46320597
 H                  0.75676931    4.15239428   -4.05711936
 H                  2.04381165    3.11303526   -4.69869473
 H                  0.16182308    0.78160428   -2.37717024
 H                 -0.60738802    2.03831820   -3.37954974
 H                  0.67740851    1.01233127   -4.06758247
 H                  5.82822577    1.07062960   -0.55342665
 H                  1.62861920   -5.10966402   -1.51379182
 H                  1.44008617   -5.96167977    0.81192229
 H                  2.29718420   -4.60518459    2.70179188
 H                 -0.42393004    4.53674180   -2.19925964
 H                 -1.13951989    5.47346788   -0.01738697
 H                 -0.17517586    4.58036597    2.09059498
55
[MgI(THF)4], electronic energy -1725,53156985 a.u.
 Mg                 0.00001211   -0.00003736    0.03877330
 I                  2.12099351    2.15282903    0.15094961
 I                 -2.12097899   -2.15286960    0.15100010
 O                 -0.99590000    1.06979519    1.50241952
 O                  1.05499688   -0.99999178   -1.44234574
 O                  0.99592792   -1.06989466    1.50246998
 O                 -1.05509388    0.99995386   -1.44226880
 C                 -1.35587493    2.47243981    1.44136506
 C                 -1.58755967    0.55855366    2.71847331
 C                  0.44395105   -1.75363745   -2.53736561
 C                  2.50929092   -1.06981773   -1.54604399
 C                  1.58797754   -0.55851102    2.71827075
 C                  1.35589760   -2.47255341    1.44139835
 C                 -2.50941950    1.06955388   -1.54595697
 C                 -0.44417465    1.75410112   -2.53702323
 C                 -2.77088310    2.55382924    2.04527143
 C                 -2.98229462    1.17268512    2.71708098
 C                  1.59944441   -2.12468683   -3.45877608
 C                  2.77106711   -2.24280536   -2.47618441
 C                  2.98268331   -1.17264333    2.71650303
 C                  2.77095300   -2.55398069    2.04521931
 C                 -2.77138560    2.24276667   -2.47574820
 C                 -1.59972779    2.12515486   -3.45835608
 H                 -1.27575760    2.78370686    0.39398630
 H                 -0.97921716    0.90058036    3.57380670
 H                 -1.56898597   -0.53551403    2.65816506
 H                 -0.32591446   -1.12036104   -2.99820677
 H                  2.86953136   -0.11739742   -1.96180951
 H                  2.91304946   -1.17498780   -0.53207753
 H                  0.97989738   -0.90045652    3.57382714
 H                  1.56938344    0.53555290    2.65785563
 H                  1.27569615   -2.78385990    0.39404179
 H                  0.61672919   -3.03914730    2.02832335
 H                 -2.86946360    0.11718408   -1.96200836
 H                 -2.91321613    1.17433065   -0.53196730
 H                  0.04628832    2.63520448   -2.10052024
 H                  0.32586031    1.12116505   -2.99804511
 H                 -3.52984193    2.74150155    1.27234444
 H                 -2.83069463    3.37736356    2.77098955
 H                 -3.64933811    0.54335057    2.10974220
 H                 -3.40382021    1.24637323    3.72949352
 H                  1.39785325   -3.05039402   -4.01603166
 H                  1.79237557   -1.32007356   -4.18650320
 H                  2.71841889   -3.19499276   -1.92310239
 H                  3.75672561   -2.17721100   -2.95813299
 H                  3.40466357   -1.24601636    3.72874943
 H                  3.64942295   -0.54348251    2.10864561
 H                  3.52983883   -2.74211485    1.27232350
 H                  2.83064485   -3.37723314    2.77126558
 H                 -3.75702143    2.17711125   -2.95773845
 H                 -2.71895557    3.19478442   -1.92235909
 H                 -1.39831014    3.05104950   -4.01536546
 H                 -1.79245557    1.32068936   -4.18630761
 H                 -0.61667196    3.03906503    2.02822464
 H                 -0.04674707   -2.63476426   -2.10118892
55
[CaI(THF)4], electronic energy -2203,07749121 a.u.
 Ca                 0.00477787    0.02317611   -0.06689903
 I                  0.86560264    3.05599626   -0.18986604
 I                 -0.87088691   -2.99733006   -0.26045004
 O                  1.82647651   -0.43968895   -1.51591713
 O                 -1.42770473    0.48308659    1.75704110
 O                 -1.85208086    0.57368213   -1.42317913
 O                  1.51409455   -0.50023929    1.66976610
 C                  3.20572518   -0.05133542   -1.26622712
 C                  1.71025521   -1.09312512   -2.80925923
 C                 -1.75860571   -0.48061284    2.79891318
 C                 -2.20540110    1.69422883    1.93729212
 C                 -1.70706951    1.17828133   -2.74111222
 C                 -3.21882946    0.11682361   -1.22810111
 C                  2.16765698   -1.77785767    1.90242911
 C                  1.90999753    0.46141221    2.68944617
 C                  3.93058448   -0.27893765   -2.58926521
 C                  3.14056069   -1.44531459   -3.19834426
 C                 -2.79852953    0.20946908    3.68444824
 C                 -3.41909570    1.24567848    2.73657917
 C                 -3.12980478    1.33678280   -3.26524026
 C                 -3.84592254    0.14513594   -2.61621321
 C                  3.29775372   -1.46461242    2.87420418
 C                  2.67965747   -0.34910201    3.72754024
 H                  3.60139391   -0.69437303   -0.46273306
 H                  1.25686040   -0.37991456   -3.51960428
 H                  1.04098210   -1.95653691   -2.68573222
 H                 -0.83293635   -0.74791686    3.33040122
 H                 -1.59516486    2.43006354    2.48799115
 H                 -2.42299256    2.10098762    0.94045505
 H                 -1.11279772    0.49096993   -3.36755727
 H                 -1.15420749    2.12016100   -2.61682821
 H                 -3.72206226    0.81527312   -0.53871607
 H                 -3.17572938   -0.88109141   -0.76989608
 H                  1.42808069   -2.47471652    2.32882214
 H                  2.49133843   -2.17263435    0.92926704
 H                  2.53492974    1.22862594    2.20586113
 H                  0.99941294    0.94573626    3.07181920
 H                  4.99785280   -0.50077051   -2.44595420
 H                  3.84826850    0.61448833   -3.22908626
 H                  3.43825275   -2.39873434   -2.73243622
 H                  3.26725780   -1.53891946   -4.28641533
 H                 -3.53050581   -0.50232677    4.09178827
 H                 -2.30985305    0.71694465    4.53147830
 H                 -4.15810424    0.77039464    2.07095412
 H                 -3.90970164    2.07790200    3.26134221
 H                 -3.17205978    1.32871575   -4.36379034
 H                 -3.56488085    2.28539439   -2.91117724
 H                 -4.93883374    0.25870276   -2.57831121
 H                 -3.61390151   -0.78615488   -3.15800925
 H                  3.60290970   -2.34460615    3.45819623
 H                  4.17883138   -1.08872944    2.32853515
 H                  3.42403386    0.25977384    4.26014328
 H                  1.99056988   -0.77744879    4.47326430
 H                  3.20396605    0.99290165   -0.92299209
 H                 -2.14658176   -1.38120333    2.29942714
162
[LtBuNiCO2Mg(THF)LMes], 3, electronic energy -4607.03482168 a.u.
 Mg                 2.93888732   -0.08732494   -0.30503499
 Ni                -1.74644315   -0.01234971   -0.11612427
 N                  4.36009571   -1.52367631   -0.17026214
 N                  4.06223362    1.06377633   -1.54356790
 N                 -2.77519756   -1.33424937   -1.00324274
 N                 -3.23039316    1.01874844    0.64157217
 O                  1.13207225   -0.71987661   -0.72135336
 O                  2.72471347    0.78819453    1.51072403
 O                 -0.03795438    0.83190774    0.43249730
 C                  0.06375273   -0.19706882   -0.30399819
 C                  2.08543442    0.01842641    2.58321682
 C                  2.43685019    2.21544545    1.68149790
 C                  5.33516783   -1.66379790   -1.05774050
 C                  4.24062433   -2.40935670    0.94011007
 C                  3.78086657    2.45990518   -1.59539396
 C                  5.04494950    0.55025390   -2.28406897
 C                  1.24431837    1.02615042    3.35558634
 C                  1.99471216    2.34372192    3.12997990
 C                  5.58174839   -0.74205079   -2.10361642
 C                  6.26821263   -2.85154722   -0.93902594
 C                  4.87349187   -2.07919081    2.15590635
 C                  3.39672825   -3.53624014    0.84954554
 C                  4.56836668    3.35085569   -0.83532332
 C                  2.65707372    2.92834177   -2.30798118
 C                  5.65552644    1.40800816   -3.37520080
 C                  4.65413255   -2.89573160    3.27396202
 C                  5.72964222   -0.84036214    2.24360701
 C                  3.20720562   -4.32350431    1.99200896
 C                  2.69668642   -3.84900603   -0.44665374
 C                  4.21513898    4.70726355   -0.80468896
 C                  5.73942628    2.83223752   -0.03694539
 C                  2.34451084    4.29093146   -2.25285322
 C                  1.81293769    1.96074998   -3.09441744
 C                 -1.92440588   -2.28319449   -1.65206316
 C                 -4.10724603   -1.34703221   -1.02848569
 C                 -4.50627016    0.76504579    0.39701323
 C                 -2.68851955    1.98543385    1.53260970
 C                  3.82458698   -4.02296201    3.21427514
 C                  3.10666255    5.19896411   -1.50505778
 C                 -1.55962823   -2.07796969   -3.00312543
 C                 -1.38996555   -3.35656997   -0.90589018
 C                 -4.87502102   -0.34142069   -0.39977274
 C                 -5.00514833   -2.44763827   -1.71738118
 C                 -5.72528878    1.62764929    0.88426649
 C                 -2.57936189    1.67325010    2.91178175
 C                 -2.13278887    3.17855988    1.01294250
 C                  3.61398387   -4.90757877    4.41955163
 C                  2.72608412    6.65928991   -1.46227490
 C                 -0.67330813   -2.98453484   -3.59727441
 C                 -2.10878485   -0.89078415   -3.78923175
 C                 -0.53314789   -4.25494185   -1.55257013
 C                 -1.70607247   -3.53047665    0.57578504
 C                 -4.30874046   -3.62035824   -2.43899516
 C                 -5.88857579   -3.08957904   -0.61630494
 C                 -5.90090424   -1.76513247   -2.78185465
 C                 -6.38515392    2.24207041   -0.37559502
 C                 -6.74344486    0.72231100    1.62017427
 C                 -5.41816325    2.79509393    1.84255799
 C                 -1.94797217    2.59331701    3.75701911
 C                 -3.11576762    0.34961763    3.45059977
 C                 -1.50696351    4.06674488    1.89746852
 C                 -2.21688884    3.51039704   -0.47300376
 C                 -0.17161038   -4.07639724   -2.88704444
 C                 -1.13731652    0.29821219   -3.72550722
 C                 -2.46713318   -1.23215713   -5.24268294
 C                 -2.38623188   -4.87314988    0.88600495
 C                 -0.43930600   -3.34825714    1.42788085
 C                 -1.41859062    3.78695942    3.26092485
 C                 -2.02481820   -0.73527648    3.42853677
 C                 -3.74838102    0.46213611    4.84428466
 C                 -0.82537632    3.66634984   -1.10519419
 C                 -3.07584033    4.75961695   -0.73526866
 H                  1.49394454   -0.78566600    2.12474523
 H                  2.89001187   -0.43103962    3.18336452
 H                  1.63371169    2.48685727    0.98229820
 H                  3.34979388    2.76588862    1.43015608
 H                  1.14972373    0.75656881    4.41730246
 H                  0.24064931    1.09450849    2.91914963
 H                  1.35231476    3.22142069    3.28334294
 H                  2.86997805    2.42346237    3.79625171
 H                  6.36447886   -1.02746314   -2.80537587
 H                  6.98489304   -2.89352554   -1.76919983
 H                  5.70331316   -3.79525371   -0.90510798
 H                  6.83136353   -2.79643250    0.00625009
 H                  4.86859263    1.83026058   -4.01880336
 H                  6.35660962    0.83608066   -3.99670972
 H                  6.19450474    2.26606740   -2.94486797
 H                  5.14148548   -2.63837264    4.21967409
 H                  6.55602245   -0.85977395    1.51575067
 H                  6.15905061   -0.71741988    3.24837755
 H                  5.13501236    0.05657876    2.00475450
 H                  2.55174752   -5.19734125    1.92570353
 H                  1.94193429   -3.08363845   -0.68816165
 H                  2.18554627   -4.81954271   -0.39877503
 H                  3.39610111   -3.87200592   -1.29602379
 H                  4.81955840    5.39668056   -0.20688593
 H                  6.53922345    2.43634778   -0.68326659
 H                  5.43722453    1.99025700    0.60685976
 H                  6.17457836    3.61950256    0.59550865
 H                  1.47126574    4.65227887   -2.80275066
 H                  0.98753895    2.46921338   -3.60982426
 H                  1.37165317    1.19076653   -2.44386563
 H                  2.40994742    1.41676445   -3.84336679
 H                 -5.94135492   -0.44902521   -0.53781786
 H                  3.89089600   -4.39592754    5.35393462
 H                  4.22601025   -5.82415015    4.35196395
 H                  2.56329014   -5.22797448    4.50495340
 H                  3.36124105    7.22705878   -0.76585791
 H                  1.67727686    6.78825045   -1.14632200
 H                  2.81953807    7.12626158   -2.45756646
 H                 -0.37708806   -2.84480848   -4.63918113
 H                 -3.03539603   -0.56935861   -3.29340205
 H                 -0.13294431   -5.10578716   -0.99646035
 H                 -2.40486709   -2.72890024    0.85584088
 H                 -3.71024121   -3.30076282   -3.29795133
 H                 -5.09359647   -4.29547980   -2.81691967
 H                 -3.65944948   -4.20620068   -1.78071263
 H                 -6.54730711   -2.36515072   -0.11942632
 H                 -5.26052268   -3.55505359    0.15944167
 H                 -6.52342508   -3.87616612   -1.05589415
 H                 -6.55548417   -0.98994394   -2.36146906
 H                 -6.54391037   -2.51855653   -3.26519458
 H                 -5.28544004   -1.29664041   -3.56572801
 H                 -7.24991469    2.86170466   -0.08587201
 H                 -6.73784664    1.47573502   -1.07971232
 H                 -5.67088640    2.88557899   -0.91274065
 H                 -7.58813965    1.33044116    1.98250933
 H                 -6.27772252    0.23884084    2.49341153
 H                 -7.15780700   -0.06883659    0.98102310
 H                 -4.71949410    3.52456284    1.42095819
 H                 -5.00866729    2.45773958    2.80153668
 H                 -6.36214481    3.32337449    2.05314634
 H                 -1.86287179    2.37585175    4.82382172
 H                 -3.90493050    0.01309456    2.76430515
 H                 -1.08459627    4.99806427    1.51073018
 H                 -2.70561811    2.65656338   -0.96578275
 H                  0.50738707   -4.78233869   -3.37213294
 H                 -1.54071330    1.16909012   -4.26854390
 H                 -0.16528596    0.03298498   -4.17071053
 H                 -0.95910793    0.60069937   -2.68374470
 H                 -2.97741908   -0.37935549   -5.71916228
 H                 -3.13618440   -2.10527342   -5.30180204
 H                 -1.57310288   -1.45301245   -5.84805970
 H                 -2.63930918   -4.94041192    1.95705878
 H                 -1.72805054   -5.72484639    0.64715792
 H                 -3.31599721   -5.00006061    0.31081193
 H                  0.04687697   -2.38836763    1.20384598
 H                  0.29677155   -4.14248963    1.23206075
 H                 -0.68090690   -3.36970578    2.50249807
 H                 -0.93742859    4.49706505    3.93884261
 H                 -1.58380293   -0.83358927    2.42597061
 H                 -2.44008521   -1.71609086    3.71238222
 H                 -1.21355986   -0.49164622    4.13322671
 H                 -2.99981242    0.68479058    5.62202635
 H                 -4.22843115   -0.49012577    5.12194727
 H                 -4.51427660    1.25309400    4.87920604
 H                 -0.91154274    3.83211141   -2.19152359
 H                 -0.21501635    2.76910632   -0.94097918
 H                 -0.27911050    4.52545047   -0.68265892
 H                 -2.62827890    5.65633381   -0.27529106
 H                 -4.09248887    4.65053996   -0.32886660
 H                 -3.16365660    4.94905312   -1.81784082
180
[LtBuNiCO2Ca(THF)LDipp], 4, electronic energy -5320.27316075 a.u.
 Ca                 2.22876298    0.19676119    0.36665899
 Ni                -2.09243509   -0.03134927    0.14353951
 N                  4.10684179    1.63791905    0.12059645
 N                  3.83730942   -1.01308743    1.63587250
 N                 -3.48190234    1.11127500    0.73010976
 N                 -3.20099660   -1.49690899   -0.54304666
 O                  0.35218805    1.41766000    1.11563112
 O                  2.12644952   -0.01678201   -1.98458178
 O                 -0.13370776   -0.43432631   -0.06997428
 C                 -0.46268845    0.64360026    0.58480253
 C                  1.37534952    1.07657672   -2.59619988
 C                  1.79274743   -1.26779205   -2.65224274
 C                  5.09491632    1.76520148    0.99229280
 C                  4.04754777    2.46771571   -1.03666213
 C                  3.56065778   -2.39405200    1.86818935
 C                  4.90652296   -0.47950915    2.22990866
 C                  0.32161101    0.39612724   -3.45370826
 C                  1.06250971   -0.85909509   -3.92375365
 C                  5.39335235    0.82710447    2.01023098
 C                  6.01028232    2.97963179    0.94825451
 C                  4.62905739    1.97890476   -2.23892735
 C                  3.35166208    3.70052727   -1.02464517
 C                  3.89425564   -3.33903405    0.86270535
 C                  2.92256533   -2.81377815    3.06313590
 C                  5.72363235   -1.32331569    3.19828296
 C                  4.51807153    2.75015248   -3.40225125
 C                  5.36779737    0.64518277   -2.25237318
 C                  3.24770080    4.42591200   -2.22232822
 C                  2.74538335    4.27061721    0.25284622
 C                  3.65711162   -4.69798195    1.11281179
 C                  4.51102979   -2.88125216   -0.45753946
 C                  2.70775914   -4.18337833    3.26776339
 C                  2.40180165   -1.79733511    4.07337181
 C                 -2.97481685    2.35241526    1.23504783
 C                 -4.76303287    0.75316489    0.75328518
 C                 -4.49761492   -1.59782216   -0.26054385
 C                 -2.51173383   -2.27535788   -1.51300542
 C                  3.82829861    3.96517812   -3.40163858
 C                  3.08624777   -5.12393270    2.31155553
 C                 -2.71766176    2.47888372    2.61920118
 C                 -2.67911690    3.40346138    0.33952016
 C                 -5.18074826   -0.54150248    0.37123067
 C                 -5.97641678    1.68533914    1.14273339
 C                 -5.39882637   -2.86919876   -0.49940212
 C                 -2.81332630   -2.08465359   -2.89154354
 C                 -1.48253983   -3.16677376   -1.12003077
 C                 -2.14053209    3.66797188    3.08198042
 C                 -3.05879495    1.35432673    3.59186869
 C                 -2.11298709    4.57720278    0.84954524
 C                 -2.96598988    3.27310901   -1.15109770
 C                 -5.68539559    3.13253605    1.59148151
 C                 -6.87034188    1.80527917   -0.11989673
 C                 -6.77627650    1.03479106    2.29922189
 C                 -5.72776972   -3.43401959    0.90722687
 C                 -6.72169297   -2.48939727   -1.21014449
 C                 -4.78985105   -4.02287673   -1.32181328
 C                 -2.11297046   -2.83456118   -3.84327655
 C                 -3.88603551   -1.08735032   -3.32532867
 C                 -0.81593444   -3.89865910   -2.11408218
 C                 -1.11414413   -3.38855867    0.34376163
 C                 -1.83941811    4.71343162    2.20958467
 C                 -1.83452246    0.46403864    3.84174258
 C                 -3.65715573    1.85436586    4.91504629
 C                 -3.76083493    4.45673199   -1.72257276
 C                 -1.66243792    3.05560995   -1.93300055
 C                 -1.12823085   -3.74816582   -3.46330211
 C                 -3.31755238    0.33718335   -3.38411736
 C                 -4.59141307   -1.45394011   -4.63639865
 C                  0.39919647   -3.50598580    0.55194875
 C                 -1.81468753   -4.62209108    0.94035006
 C                  1.22439660    4.44591122    0.14698468
 C                  3.41469671    5.60044751    0.64585465
 C                  6.86016892    0.82800433   -1.92321061
 C                  5.19925412   -0.13204596   -3.56473729
 C                  2.61123738   -2.21477707    5.53612527
 C                  0.91830153   -1.49689339    3.80312761
 C                  6.02270634   -2.62286059   -0.33294576
 C                  4.22405558   -3.82993030   -1.62878354
 H                  0.95672889    1.70839677   -1.80048768
 H                  2.07763032    1.68497167   -3.18311317
 H                  1.13369946   -1.85413034   -1.99372482
 H                  2.72831508   -1.81512469   -2.82239445
 H                 -0.03095671    1.03938573   -4.27224626
 H                 -0.54076025    0.10883044   -2.83650953
 H                  0.39000020   -1.64911266   -4.28062020
 H                  1.78145959   -0.61320262   -4.72311836
 H                  6.23790066    1.10563487    2.64021765
 H                  7.03077826    2.72657731    1.26688832
 H                  5.62603603    3.74227845    1.64560352
 H                  6.05059716    3.43534925   -0.04892919
 H                  5.14590518   -1.57538873    4.09952710
 H                  6.63897469   -0.80430727    3.50920601
 H                  6.00379641   -2.28134211    2.73536141
 H                  4.96840935    2.39426488   -4.33111168
 H                  4.93026485    0.03642138   -1.44754163
 H                  2.71083755    5.37794826   -2.22442330
 H                  2.93530558    3.54846646    1.06158280
 H                  3.91942209   -5.44201803    0.35917074
 H                  4.05255610   -1.90954761   -0.70737703
 H                  2.22495402   -4.52180229    4.18697762
 H                  2.94812172   -0.85593790    3.92029004
 H                 -6.22927952   -0.73373860    0.54436299
 H                 -1.92883526    3.78456853    4.14689760
 H                 -3.81869854    0.72075067    3.11435032
 H                 -1.87492449    5.39827036    0.16931680
 H                 -3.57958676    2.37131803   -1.28463639
 H                 -5.11115665    3.18934336    2.52161277
 H                 -6.65320363    3.62858334    1.76929259
 H                 -5.15231276    3.71586752    0.83460760
 H                 -7.25108904    0.83532762   -0.46619353
 H                 -6.30294999    2.25737657   -0.94933887
 H                 -7.73508820    2.45504163    0.09222821
 H                 -7.17717626    0.04384386    2.04775399
 H                 -7.63068857    1.67793961    2.56438358
 H                 -6.14735870    0.92679183    3.19634741
 H                 -6.35340000   -4.33715604    0.81549810
 H                 -6.26820961   -2.70692951    1.52928160
 H                 -4.80824375   -3.71033990    1.44488215
 H                 -7.32021959   -3.39848181   -1.38077242
 H                 -6.53028618   -2.02775972   -2.19079369
 H                 -7.34390736   -1.79654361   -0.62791745
 H                 -3.83823911   -4.38354168   -0.92202954
 H                 -4.62823071   -3.75260424   -2.37178773
 H                 -5.49715967   -4.86770078   -1.30328068
 H                 -2.34357904   -2.71323057   -4.90304418
 H                 -4.65799244   -1.07389972   -2.54645165
 H                 -0.04118348   -4.61127418   -1.82393509
 H                 -1.46024229   -2.51112509    0.90785858
 H                 -1.39166442    5.63491409    2.59048265
 H                 -2.07215249   -0.35103025    4.54479910
 H                 -1.00365295    1.05452714    4.25937622
 H                 -1.48212017    0.01375342    2.90375278
 H                 -4.01075255    1.00200072    5.51759465
 H                 -4.51116401    2.52929819    4.74626564
 H                 -2.91691576    2.39644963    5.52532789
 H                 -4.01476219    4.27103731   -2.77919269
 H                 -3.18505773    5.39558262   -1.68428273
 H                 -4.70072277    4.61825875   -1.17216901
 H                 -1.13778591    2.16879412   -1.55203503
 H                 -0.98723556    3.91884953   -1.82872714
 H                 -1.86159215    2.89904039   -3.00494877
 H                 -0.60174716   -4.33608843   -4.21967160
 H                 -2.83541953    0.59765540   -2.43308944
 H                 -4.11513992    1.07442058   -3.57162227
 H                 -2.56846338    0.43008816   -4.18601012
 H                 -3.92362687   -1.36066391   -5.50827859
 H                 -5.44177672   -0.77482901   -4.80850400
 H                 -4.97780989   -2.48535845   -4.61561899
 H                  0.64639444   -3.48304017    1.62045788
 H                  0.93248231   -2.67988050    0.06525099
 H                  0.80628420   -4.44840272    0.15602675
 H                 -1.56137796   -5.53268922    0.37230822
 H                 -2.90738823   -4.51517692    0.93638311
 H                 -1.49649158   -4.77571147    1.98466864
 H                  2.91492282   -6.18849922    2.48950433
 H                  3.74543949    4.55011487   -4.32128685
 H                  0.71617458    3.49672730   -0.06394778
 H                  0.80933644    4.81540920    1.09602558
 H                  0.95561109    5.16886515   -0.64096541
 H                  4.50842401    5.50451931    0.71304785
 H                  3.19619562    6.38806598   -0.09397174
 H                  3.03825359    5.94867863    1.62155250
 H                  7.34582679    1.47874009   -2.66928984
 H                  7.00405846    1.28180839   -0.93334790
 H                  7.38250560   -0.14236746   -1.92442781
 H                  5.75599736    0.33065991   -4.39571130
 H                  5.58657020   -1.15741819   -3.45114936
 H                  4.14184196   -0.19442860   -3.86003579
 H                  1.98779908   -3.08085953    5.81069365
 H                  3.66086023   -2.48234429    5.73616321
 H                  2.33342612   -1.38988227    6.21149742
 H                  0.54182967   -0.73351071    4.49848221
 H                  0.74895795   -1.12526603    2.78036503
 H                  0.30164221   -2.40255415    3.92206328
 H                  6.54458179   -3.53443739    0.00124109
 H                  6.44558929   -2.32611322   -1.30610226
 H                  6.23865580   -1.81658094    0.38055246
 H                  4.55387623   -3.37234359   -2.57499980
 H                  4.76834372   -4.78244652   -1.52823984
 H                  3.15056528   -4.06044399   -1.71269198
