65
NdBu E: -1275.49382867 ; H: -1274.933041 ; G: -1275.031313 ; D: -0.19070575
C      -3.13745487   1.43865121  -6.20538800
C      -1.87283654   0.97719854  -5.67842572
C      -2.17664866  -0.27881151  -5.02600328
C      -3.59192204  -0.54064665  -5.08159974
C      -4.19771712   0.54192354  -5.80980604
C      -0.48600113   2.62196551  -2.55549713
C      -0.66171955   3.03398587  -3.93273576
C      -1.47327526   4.22919653  -3.86437234
C      -1.85305113   4.49404737  -2.49814125
C      -1.22338295   3.49513138  -1.67654117
Nd     -3.06433152   1.90283719  -3.44717475
C       0.22274005   1.54399014  -1.96639403
C      -1.20426033   3.30913383  -0.28268313
C      -2.65862642   5.60116156  -2.16808884
C      -1.95456014   5.11435842  -4.86249214
C      -3.49554985   2.58451680  -6.96124970
C      -5.53430271   0.78689813  -6.18281434
C      -4.13705752  -1.71363156  -4.52878703
C      -1.35716984  -1.22931410  -4.36567595
C      -0.48322128   2.26190598   0.25140085
C       0.22121369   1.38295008  -0.59609553
H      -1.74306409   3.99248018   0.36721994
H      -0.45504219   2.11067272   1.32520206
H       0.78397118   0.56389206  -0.15887810
H       0.80250983   0.86724878  -2.58111939
C      -3.10376387   6.43840240  -3.17009731
C      -2.74546119   6.18943267  -4.51262183
H      -2.91239551   5.80136679  -1.13109085
H      -3.71642743   7.30068655  -2.92861531
H      -3.08874783   6.86911878  -5.28656500
H      -1.67372133   4.97440300  -5.89861607
C      -3.30388304  -2.61963989  -3.90862387
C      -1.91779026  -2.36941946  -3.83024995
H      -5.20302235  -1.90787877  -4.60155279
H      -3.71001687  -3.53160520  -3.48418340
H      -1.27554881  -3.09801851  -3.34510519
H      -0.28513501  -1.08692867  -4.31709487
Si     -0.29230796   2.01523410  -5.49273072
C       1.26715829   0.95527408  -5.32988900
H       1.40471643   0.38280220  -6.25368691
H       2.13392019   1.61476811  -5.21278870
H       1.28187077   0.24746804  -4.50111803
C       0.06915109   3.08899357  -7.01002107
H       0.97200669   3.67976765  -6.82032367
H       0.27126395   2.43309887  -7.86401189
H      -0.71689111   3.78111796  -7.31250715
C      -4.81295536   2.80431707  -7.30641297
C      -5.83746155   1.91244748  -6.92035372
H      -2.73404839   3.27541720  -7.30013776
H      -5.06628015   3.67639071  -7.90147246
H      -6.86138596   2.10838125  -7.22077435
H      -6.31567403   0.08648327  -5.90248821
C      -3.76843035   0.48445645  -1.51284668
H      -3.53734439  -0.57532203  -1.69657776
H      -3.25785350   0.75768043  -0.57688600
C      -5.28124846   0.67129447  -1.36030783
H      -5.79683643   0.45681797  -2.31316828
H      -5.51570315   1.72651294  -1.13417912
C      -5.95430322  -0.18797506  -0.27959161
H      -5.75092892  -1.24310660  -0.49997430
H      -5.46989259   0.01926020   0.68266564
C      -7.45874867   0.03411334  -0.16016717
H      -7.97303752  -0.19706807  -1.10001856
H      -7.90010289  -0.59777032   0.61750883
H      -7.69055750   1.07486098   0.09341705
92
NdMg E: -1791.22961388 ; H: -1790.410800 ; G: -1790.541010 ; D: -0.25784372
Mg      0.11241849  -1.33138353  -1.41330456
Nd     -1.57079911   0.98347053  -2.86090364
C       0.90600119   0.01289784  -3.09637179
H       0.52835663  -0.05811119  -4.13568959
H       1.09799112   1.09214428  -2.93253908
C       2.29670735  -0.65421393  -3.11207873
H       2.75336004  -0.59901769  -2.11448925
H       2.19699407  -1.72795264  -3.32493692
C       3.27796289  -0.05433194  -4.12402006
H       2.83841884  -0.12170197  -5.12647962
H       3.39321044   1.01580728  -3.91285656
C       4.64428652  -0.73215244  -4.11292632
H       5.12399921  -0.64821853  -3.13150585
H       4.56279927  -1.79915938  -4.34753866
H       5.32041223  -0.28451724  -4.84841998
Si     -3.21231130   3.48185355  -4.56646360
C      -3.09142287   1.63561866  -4.98583426
C      -3.90447323   0.56635958  -4.44904819
C      -1.99278559   0.97158291  -5.65508617
C      -5.14703916   0.56698926  -3.76403841
C      -3.27786038  -0.70765716  -4.70346915
C      -0.91277998   1.46590844  -6.43080141
C      -2.08362175  -0.45493903  -5.46481635
C      -5.72787599  -0.62605585  -3.38981638
H      -5.66934734   1.49723139  -3.57751057
C      -3.89507252  -1.91024395  -4.30947182
C      -0.01641214   0.58822767  -7.00217147
H      -0.81084204   2.52762808  -6.61489766
C      -1.15438787  -1.32812587  -6.06024487
C      -5.10942543  -1.86645621  -3.65855172
H      -6.69197193  -0.61313104  -2.89084135
H      -3.42592415  -2.86359952  -4.53393420
C      -0.13073055  -0.80739227  -6.82276078
H       0.79082118   0.97787451  -7.61443257
H      -1.25604618  -2.40216825  -5.93566714
H      -5.60207684  -2.78626229  -3.36197989
H       0.58512409  -1.46938411  -7.29837042
C      -2.16955315   3.61186794  -2.98853862
C      -0.73274918   3.77729939  -2.90179887
C      -2.59299574   3.30131558  -1.64066604
C       0.24165098   4.14273529  -3.86415753
C      -0.28318111   3.51680073  -1.55792859
C      -3.86845912   3.03566287  -1.07801193
C      -1.44657549   3.21549481  -0.76837493
C       1.56674197   4.25172685  -3.49724800
H      -0.04927879   4.37109367  -4.88189120
C       1.07454940   3.63486304  -1.21065925
C      -3.98596939   2.75564445   0.26844305
H      -4.75980913   3.09137307  -1.68953477
C      -1.59745875   2.93785230   0.60223826
C       1.99054673   3.99877731  -2.17551822
H       2.30001159   4.55059203  -4.23996371
H       1.39484365   3.45847430  -0.18795396
C      -2.85839224   2.71018126   1.11436476
H      -4.97085994   2.57645907   0.68830570
H      -0.72793903   2.91186038   1.25264876
H       3.03946088   4.10358226  -1.91888034
H      -2.98760305   2.50035770   2.17076627
C      -2.58395575   4.59001650  -5.96650264
H      -3.23230165   4.45256222  -6.83875890
H      -2.65722540   5.63750194  -5.65470916
H      -1.55872620   4.41797928  -6.29311463
C      -4.99431087   4.07027790  -4.31544145
H      -4.97716166   5.14556400  -4.10589571
H      -5.55714172   3.92092365  -5.24330221
H      -5.55336220   3.59357162  -3.51051917
C      -2.01850584  -0.71600550  -0.85168616
H      -2.93068096  -0.67571397  -1.48462718
C      -2.31525249  -1.83911537   0.16554624
H      -1.49053382  -1.92603491   0.88540710
H      -3.20103048  -1.58222486   0.76483018
C      -2.55425191  -3.20430599  -0.47637717
H      -1.66950947  -3.49572064  -1.06075147
H      -3.37789496  -3.11879714  -1.19569726
C      -2.86814654  -4.30036585   0.53568987
H      -3.04233977  -5.26254335   0.04397590
H      -2.04350349  -4.43701416   1.24301573
H      -3.76545938  -4.05972105   1.11624085
H      -2.03593667   0.23022558  -0.27609919
C       1.29282890  -2.74626977  -0.30873376
H       2.23741136  -2.24902729  -0.02903581
H       0.79410981  -2.94360277   0.65438132
C       1.63321781  -4.09421145  -0.96093109
H       2.17531364  -3.93196407  -1.90443983
H       0.71054949  -4.62284205  -1.24494552
C       2.46915823  -5.04414757  -0.09486821
H       3.40583033  -4.54113371   0.17910930
H       1.93609636  -5.22407598   0.84801494
C       2.78254791  -6.37799063  -0.76696368
H       3.34127386  -6.23305267  -1.69865277
H       3.38447121  -7.02675661  -0.12182049
H       1.86537006  -6.92369655  -1.01664782
80
NdZn E: -1661.11476837 ; H: -1660.413498 ; G: -1660.531035 ; D: -0.23664835
Nd     -1.44078618   1.22662793  -2.82285551
C       1.12189327   0.47118996  -2.93564351
H       0.60114004   0.04903119  -3.81987908
H       1.12927160   1.57056498  -3.07258424
C       2.58631136   0.01603467  -3.03911221
H       3.15499799   0.44174924  -2.20451603
H       2.64380349  -1.07311394  -2.91190846
C       3.28113339   0.39307088  -4.35067807
H       2.73690799  -0.05906089  -5.18868123
H       3.21099811   1.47878972  -4.49139114
C       4.74444921  -0.03504374  -4.39790591
H       5.32247863   0.43060450  -3.59232451
H       4.84748105  -1.12038059  -4.29072437
H       5.21440472   0.24754198  -5.34519420
Si     -3.41838501   3.43967801  -4.59448712
C      -3.14557523   1.58605369  -4.89168700
C      -3.80464622   0.50002066  -4.19764086
C      -2.07856858   0.95786917  -5.64196587
C      -4.91355749   0.46540779  -3.31238595
C      -3.12898871  -0.74565741  -4.46871050
C      -1.11351833   1.47788132  -6.54231048
C      -2.04567958  -0.45754362  -5.36843118
C      -5.34021912  -0.73665066  -2.78455889
H      -5.45545124   1.37161745  -3.07309104
C      -3.59209508  -1.95697698  -3.92536057
C      -0.19935044   0.63333795  -7.13681944
H      -1.11102220   2.53001605  -6.79870892
C      -1.10259471  -1.29571953  -5.99066006
C      -4.68933952  -1.94991354  -3.08943187
H      -6.20159989  -0.74901119  -2.12396896
H      -3.08932177  -2.88964199  -4.16332143
C      -0.18670076  -0.75151188  -6.86665578
H       0.52191250   1.04155747  -7.83806221
H      -1.10614012  -2.36349712  -5.79198238
H      -5.05813790  -2.87793892  -2.66572611
H       0.54036198  -1.38786628  -7.36000635
C      -2.38010483   3.74374009  -3.03067576
C      -0.95634287   3.99254976  -2.95732979
C      -2.78411412   3.49011412  -1.66486697
C      -0.00067506   4.35795405  -3.94061340
C      -0.48985705   3.81496420  -1.60284283
C      -4.05592006   3.26059069  -1.07992622
C      -1.63710935   3.50632875  -0.79156633
C       1.31579851   4.56138885  -3.58183727
H      -0.30380318   4.52338854  -4.96699146
C       0.86050334   4.02772102  -1.26676321
C      -4.16761321   3.10387516   0.28539162
H      -4.94804505   3.25986465  -1.69351440
C      -1.78046775   3.34458229   0.59937997
C       1.75321666   4.39833407  -2.25007281
H       2.03052032   4.86576314  -4.34019717
H       1.19103739   3.91813182  -0.23828409
C      -3.03734789   3.14879396   1.13013200
H      -5.14976670   2.95760917   0.72421754
H      -0.91087449   3.39273843   1.24780507
H       2.79400700   4.57614628  -2.00128611
H      -3.16397743   3.03482896   2.20141462
C      -2.87818467   4.50998051  -6.05785328
H      -3.46286242   4.22912097  -6.94059731
H      -3.10278637   5.55746543  -5.82847380
H      -1.82459603   4.45457663  -6.32976267
C      -5.24278911   3.89356112  -4.37710726
H      -5.32068347   4.94833289  -4.09247668
H      -5.74577099   3.77009012  -5.34266890
H      -5.80353058   3.31025233  -3.64719479
C      -1.62400058  -0.74212831  -0.93119205
H      -1.28654763  -1.78494542  -1.06592726
C      -2.17479330  -0.59163518   0.49198939
H      -2.98679638  -1.29986250   0.70482866
H      -1.39531758  -0.76324803   1.24065579
C       1.49717312  -0.66326188   0.66855574
H       1.12372284  -1.63300415   1.02727846
C       3.02842443  -0.68281661   0.66061980
H       3.45086413   0.28331125   0.36211326
H       3.42730938  -1.42875452  -0.03577282
H      -2.49234980  -0.72888000  -1.62266943
H       1.15045296   0.06302813   1.41842281
Zn      0.50556325  -0.23840676  -1.02210300
H      -2.57096130   0.41158027   0.67896489
H       3.45224983  -0.91787280   1.64791109
134
NdMg2Zn E: -2692.58670537 ; H: -2691.371009 ; G: -2691.555029 ; D: -0.3670294
Mg     -0.34867426  -1.07402076  -0.23069454
C       0.23184732  -1.03034025   2.02684028
C       1.43220613  -0.16047215   2.44053123
H      -0.02510372  -1.67327828   2.89356040
H      -0.66141076  -0.38054476   2.00446247
H       2.35115882  -0.76081296   2.46376705
H       1.61443803   0.60622958   1.67502436
C       0.94469187   0.26509397  -1.57986590
C       2.25111647  -0.52619993  -1.38109134
H       1.15806642   1.29761132  -1.23628152
H       0.82951097   0.35146241  -2.68066390
H       2.44527983  -0.67135368  -0.30853384
H       2.14019660  -1.53313415  -1.80505010
C      -2.52178872  -0.33105972  -0.29149819
C      -3.16495032  -1.48136186   0.50743440
H      -3.18522311  -0.22187983  -1.17714621
H      -2.68761955   0.59054613   0.30355056
H      -3.11361562  -2.40963246  -0.07664691
H      -2.59484103  -1.67171284   1.42807656
C       1.28302093   0.53446341   3.79761208
C       2.48866379   1.38368841   4.18752403
H       1.10900780  -0.22747464   4.56881533
H       0.37935808   1.15762466   3.78378067
H       2.34437742   1.86783130   5.15873511
H       3.39789448   0.77631478   4.25578081
H       2.67800731   2.17294947   3.45179303
C      -4.62619563  -1.23225714   0.89812593
C      -5.25764298  -2.37912211   1.67971041
H      -5.20484609  -1.04427978  -0.01433187
H      -4.68098860  -0.30942252   1.48834792
H      -6.30519223  -2.16957438   1.91875713
H      -5.23212241  -3.31482214   1.11044352
H      -4.73548712  -2.55368054   2.62641698
C       3.49372136   0.12442917  -1.99925244
C       4.77217243  -0.67815909  -1.78238477
H       3.61270164   1.12931449  -1.57653407
H       3.32123047   0.26391682  -3.07318359
H       5.63553989  -0.18640751  -2.24180232
H       4.99217236  -0.79844520  -0.71611777
H       4.69515063  -1.68068771  -2.21733202
Nd     -1.42287741   1.37275209  -2.00338722
C      -2.61927280   3.73610048  -0.94319226
C      -1.67986992   3.63290741   0.14508604
C      -1.92242442   4.02252137  -2.17914157
C      -0.37302834   3.90050213  -0.39151574
C      -0.52944681   4.15583782  -1.80046160
C      -2.77244328  -0.23503804  -4.14889829
C      -3.40753542   1.05166532  -4.00708083
C      -1.44530559  -0.00221633  -4.65166499
C      -2.48690382   2.10734940  -4.36582528
C      -1.29301928   1.42338265  -4.81069891
Mg      0.66126574  -3.13782430   1.25871668
C      -0.35317839  -4.81687882   2.56669288
C      -0.95141553  -4.65624070   3.97427382
H      -0.39368552  -5.87953617   2.28030662
H      -1.07303800  -4.36687224   1.85441570
C      -2.32550809  -5.30751248   4.15635511
H      -0.26797287  -5.08123685   4.72144680
H      -1.03108143  -3.58999459   4.22819815
C      -2.90739189  -5.12567006   5.55472960
H      -3.02021181  -4.89704697   3.41252837
H      -2.24009820  -6.37836246   3.93099204
H      -3.88377061  -5.61153471   5.65046537
H      -2.25018496  -5.55580587   6.31840179
H      -3.04217034  -4.06547535   5.79633432
C      -0.20275393  -3.33658872  -0.82700759
C       0.76985351  -4.41741255  -1.34467148
H      -0.47999242  -2.73823037  -1.71645025
H      -1.15236123  -3.83347106  -0.56752266
C       0.22061351  -5.28132796  -2.48473814
H       1.70528170  -3.95039913  -1.67940899
H       1.06472695  -5.09790174  -0.52843167
C       1.19766013  -6.34595413  -2.97230254
H      -0.70976961  -5.75854774  -2.15171145
H      -0.05632593  -4.62589618  -3.32057816
H       0.77320730  -6.93562197  -3.79089032
H       2.12814083  -5.89751896  -3.33739694
H       1.46188049  -7.04255672  -2.16916870
Si     -2.64003597   3.95096760  -3.93199997
C      -1.71675683   5.06724670  -5.15045106
H      -2.18685987   4.97942402  -6.13608172
H      -1.81549279   6.10808945  -4.82352437
H      -0.65329517   4.86567268  -5.27811480
C      -4.42149323   4.58200731  -4.03227581
H      -4.42433229   5.65450117  -3.80873206
H      -4.78882232   4.45294291  -5.05631315
H      -5.14064101   4.11061648  -3.36300716
C      -2.11666410   3.38038735   1.45731233
C      -3.46391474   3.20735297   1.70355569
H      -1.40024060   3.33733125   2.27211732
H      -3.81320149   3.02100288   2.71363390
C      -3.99225870   3.53471776  -0.65048956
C      -4.39329742   3.28433542   0.64611765
H      -4.73759096   3.61275486  -1.43202923
H      -5.44971754   3.15228411   0.85834782
C       0.88703422   3.98205246   0.22522726
C       1.99532272   4.29677050  -0.53487933
H       0.98377557   3.81400194   1.29351692
H       2.97216763   4.37140235  -0.06889136
C       0.63434413   4.46767800  -2.54693483
C       1.86085200   4.53670931  -1.91777400
H       0.56588865   4.68969884  -3.60459724
H       2.74115452   4.79372335  -2.49886388
C      -4.75817164   1.07875274  -3.57248034
C      -5.42449120  -0.10183089  -3.32356557
H      -5.28463269   2.02037405  -3.47816974
H      -6.46509289  -0.06907498  -3.01596695
C      -3.47710579  -1.42530128  -3.88348068
C      -4.79140225  -1.35527915  -3.47525263
H      -2.99365594  -2.38835633  -4.01687285
H      -5.34942328  -2.26465458  -3.27900609
C      -0.42759224  -0.88935643  -5.05322251
C       0.74011454  -0.38479362  -5.58361490
H      -0.57121892  -1.96171464  -4.96330808
H       1.52724388  -1.05807034  -5.90607892
C      -0.06877538   1.90043680  -5.34795075
C       0.91221505   1.00946953  -5.72675877
H       0.08141267   2.96017375  -5.50955676
H       1.83354582   1.38738528  -6.15889058
C       2.97706937  -3.50148475   1.61232045
H       2.75153258  -2.66952605   0.91564812
H       3.45823259  -2.97556614   2.44874138
Zn      1.80034164  -4.88132004   2.78871306
C       2.66029686  -6.21561000   4.00175495
C       3.50574438  -5.63094681   5.13879060
H       3.28655865  -6.87635190   3.38595719
H       1.88335279  -6.86830660   4.42173935
H       3.96986477  -6.40562313   5.76596813
H       4.32069212  -5.00182842   4.76199942
H       2.90876166  -5.00173489   5.80980948
C       4.02209912  -4.38514274   0.90971703
H       4.43764237  -5.13185852   1.59396214
H       3.59695613  -4.93668060   0.06492447
H       4.86895391  -3.80670861   0.51794428
107
NdMgZn E: -2176.84566457 ; H: -2175.887511 ; G: -2176.039323 ; D: -0.30495373
Mg      0.07760233  -1.28183652  -1.37346065
Nd     -1.59864623   1.05686389  -2.80608027
C       0.86903417   0.05200004  -3.03324311
H       0.46465375  -0.01862039  -4.06299156
H       1.06596530   1.12981185  -2.86756406
C       2.25862484  -0.61477563  -3.09338983
H       2.75559206  -0.52710382  -2.11872490
H       2.15346686  -1.69240183  -3.28135072
C       3.19950632  -0.04017899  -4.15787001
H       2.71913655  -0.12977442  -5.13921171
H       3.32684324   1.03351703  -3.97597381
C       4.56341545  -0.72240751  -4.18752905
H       5.08284095  -0.62058309  -3.22830030
H       4.47047142  -1.79330726  -4.39926170
H       5.21024726  -0.29063770  -4.95789614
Si     -3.21990160   3.54066245  -4.56985992
C      -3.09444778   1.68705086  -4.94514688
C      -3.91153581   0.62364370  -4.40153091
C      -2.00563963   1.01532186  -5.62121922
C      -5.12810998   0.63248838  -3.67222027
C      -3.31043979  -0.65633572  -4.68573854
C      -0.92401174   1.50302068  -6.39867319
C      -2.11390280  -0.41086110  -5.44347174
C      -5.71382822  -0.55793445  -3.29310036
H      -5.62489740   1.56666398  -3.44198775
C      -3.93583825  -1.85447986  -4.29714300
C      -0.03809061   0.61976324  -6.97762966
H      -0.81084145   2.56488492  -6.57510005
C      -1.19445713  -1.29001320  -6.04461065
C      -5.12795616  -1.80277201  -3.60557573
H      -6.65603061  -0.53660214  -2.75423026
H      -3.48727892  -2.81113124  -4.54739014
C      -0.16571780  -0.77545500  -6.80473950
H       0.77139296   1.00471323  -7.58997232
H      -1.30689786  -2.36346797  -5.92551227
H      -5.62415832  -2.71959496  -3.30566427
H       0.54307139  -1.44230487  -7.28421750
C      -2.19368554   3.69500759  -2.98358389
C      -0.75304548   3.79997792  -2.89121099
C      -2.64168541   3.48256943  -1.62512912
C       0.24507085   4.07326030  -3.86065330
C      -0.32512270   3.58124689  -1.53166572
C      -3.93713881   3.39802800  -1.05281453
C      -1.50906134   3.38768168  -0.73745535
C       1.57011656   4.15004767  -3.48493434
H      -0.02723683   4.26183140  -4.89138891
C       1.03332275   3.66521875  -1.17621088
C      -4.08078385   3.27649065   0.31369611
H      -4.81969846   3.48214990  -1.67443326
C      -1.68547535   3.26203809   0.65247026
C       1.97152495   3.94717888  -2.14765616
H       2.32120781   4.38190044  -4.23369148
H       1.33813290   3.52777694  -0.14291503
C      -2.96244371   3.21451247   1.17164618
H      -5.07807188   3.24448410   0.74127985
H      -0.82352730   3.23241954   1.31250072
H       3.02106905   4.02612578  -1.88440342
H      -3.11175126   3.14170998   2.24336100
C      -2.57488600   4.62396092  -5.98272616
H      -3.20379158   4.46261265  -6.86504217
H      -2.66867130   5.67589872  -5.69169984
H      -1.54075037   4.46220806  -6.28604340
C      -5.00485122   4.13369582  -4.35583967
H      -4.99437828   5.20155067  -4.11155989
H      -5.53404745   4.01407154  -5.30754098
H      -5.59322248   3.62850878  -3.59048075
C      -2.17606761  -0.99495667  -1.09509027
H      -2.02723472  -2.08876044  -1.00181523
C      -2.90116618  -0.55243025   0.19146029
H      -3.10734513   0.52696132   0.18384527
H      -3.88986609  -1.03200693   0.24916460
C       1.45195674  -1.22468223   0.53335089
H       0.98403261  -1.19436623   1.52569388
C       2.97826843  -1.32162958   0.70577796
H       3.47115383  -1.42625069  -0.26999593
H       3.22454397  -2.24192752   1.25233722
C       3.61372653  -0.13891443   1.44315480
H       3.14023826  -0.03783199   2.42822653
H       3.38384935   0.78622803   0.89799595
C       5.12433571  -0.26858947   1.61139386
H       5.54610424   0.59016841   2.14345296
H       5.38571392  -1.16806077   2.17937168
H       5.62959111  -0.33507051   0.64144159
C       0.29238141  -3.59454762  -2.01799029
C      -0.80622444  -4.66802123  -2.04390478
H      -1.78113299  -4.26942360  -1.74178433
H      -0.57748979  -5.48624139  -1.35367709
C      -2.14272542  -0.87931008   1.47561580
H      -1.20838222  -0.30600568   1.50544121
H      -1.85097784  -1.93837752   1.45919484
C      -2.94464620  -0.60581846   2.74324539
H      -2.36212770  -0.83250541   3.64179104
H      -3.24911072   0.44379484   2.80201352
H      -3.85436142  -1.21487154   2.77741328
H      -2.92877788  -1.00802533  -1.90735247
H       1.24767794  -0.20630067   0.13811036
H       0.08522100  -2.89505024  -2.85275538
H       1.24062119  -4.04889981  -2.34329026
C       1.31551561  -4.75380494   1.31454240
H       0.63181487  -5.58949766   1.11319129
H       2.31815182  -5.15290273   1.10294135
C       1.22203938  -4.36763501   2.79353916
H       0.21963091  -4.01300588   3.06082971
H       1.91789590  -3.56206168   3.05432544
H       1.44728589  -5.20744776   3.46675571
H      -0.94052522  -5.11741834  -3.03723615
Zn      0.95869690  -3.29794736  -0.00805274
107
NdZnMg E: -2176.83793629 ; H: -2175.879628 ; G: -2176.031518 ; D: -0.30359869
Nd     -1.64343886   1.09699229  -2.81497158
C       0.66638333  -0.29149612  -2.79090352
H       0.32412740  -0.11546920  -3.83222922
H       1.01534361   0.68756084  -2.41155701
C       1.90875989  -1.18260813  -2.94154053
H       2.27896785  -1.47637193  -1.94871975
H       1.62306952  -2.11453266  -3.44444832
C       3.06775171  -0.54105411  -3.71060485
H       2.71212039  -0.24036743  -4.70355945
H       3.36506489   0.38331723  -3.20004172
C       4.27719861  -1.45940715  -3.85446375
H       4.67140150  -1.75797531  -2.87688207
H       4.02152795  -2.37493109  -4.39911313
H       5.09023410  -0.96986461  -4.39995477
Si     -2.86606571   3.73790572  -4.64763098
C      -2.88497334   1.88431344  -5.05634226
C      -3.83297899   0.89693443  -4.58320920
C      -1.84321133   1.11678982  -5.71021035
C      -5.06934514   1.01144347  -3.89601623
C      -3.35802657  -0.43185672  -4.88186191
C      -0.68302099   1.50718634  -6.42512520
C      -2.10954695  -0.29304602  -5.58242146
C      -5.79182805  -0.12033369  -3.57684443
H      -5.47310077   1.98408961  -3.64521362
C      -4.11756540  -1.56721046  -4.55014104
C       0.13965429   0.54898001  -6.98008445
H      -0.45868362   2.55538642  -6.57772602
C      -1.25127040  -1.24905952  -6.15410527
C      -5.32631452  -1.40996761  -3.90450132
H      -6.74557028  -0.01357271  -3.06939967
H      -3.75928384  -2.55832439  -4.81153225
C      -0.13497934  -0.82832617  -6.84630800
H       1.01270132   0.86181269  -7.54448204
H      -1.47668991  -2.30769633  -6.06636152
H      -5.92528260  -2.27799838  -3.65039600
H       0.52950861  -1.55485236  -7.30185750
C      -2.04239609   3.76080292  -2.93724387
C      -0.62542032   3.71612295  -2.64947193
C      -2.68917779   3.48721444  -1.67309621
C       0.51918231   3.95401680  -3.45428906
C      -0.40975212   3.34935302  -1.26985776
C      -4.05547832   3.47221253  -1.29221670
C      -1.70468565   3.20482430  -0.65851683
C       1.78046197   3.86400119  -2.90440296
H       0.40926857   4.25274470  -4.48897385
C       0.89010316   3.27024602  -0.73466695
C      -4.40266611   3.21968577   0.01796834
H      -4.82542572   3.70820722  -2.01611018
C      -2.08814724   2.95485957   0.67353131
C       1.97378876   3.52507409  -1.54787605
H       2.64583975   4.07203114  -3.52589977
H       1.03566147   3.02333945   0.31258469
C      -3.42599208   2.96310479   1.00469900
H      -5.45025645   3.23633625   0.30241367
H      -1.33457124   2.77946763   1.43521268
H       2.97971393   3.47671368  -1.14496225
H      -3.73368565   2.78278910   2.02921054
C      -1.92375983   4.76294231  -5.92870445
H      -2.41329267   4.65381658  -6.90256591
H      -1.98145216   5.81915678  -5.64319577
H      -0.87000683   4.51922519  -6.06237804
C      -4.59172553   4.51629322  -4.65149260
H      -4.52479325   5.54456645  -4.27980563
H      -4.94942659   4.55808104  -5.68613456
H      -5.35730824   4.00311936  -4.06926827
C      -2.64422609  -0.89832113  -1.12992359
H      -3.09316223  -1.69642149  -1.73586619
C      -2.96439236  -1.15846582   0.34970011
H      -2.59097752  -0.36094683   0.99898202
H      -4.04363215  -1.24297559   0.53425597
C       0.49889094  -0.99630167   0.61455595
H       0.20500090  -1.48394141   1.56334304
C       1.95214016  -0.50755041   0.74740718
H       2.27028912   0.05695864  -0.13446222
H       2.66868608  -1.33213054   0.86293436
C      -0.56076579  -3.52446244  -1.87863300
C      -1.61597105  -4.46177062  -1.26534248
H      -2.54379253  -3.90263513  -1.09210520
H      -1.30544353  -4.81113890  -0.26542107
H      -3.27869480  -0.02864400  -1.40255312
H      -0.15824801  -0.11826921   0.60574971
H      -0.90774646  -3.21193643  -2.87246724
H       0.33767879  -4.12197283  -2.12870665
C       2.07340507  -4.51325340   0.88434103
H       3.04697790  -4.43944949   0.37040862
H       2.27305633  -4.13721529   1.90151292
C       1.68122663  -5.99411082   0.97471532
H       1.48310873  -6.39703764  -0.02961031
H       0.73222977  -6.10204109   1.52092430
Zn     -0.55541866  -1.35816040  -1.39315984
H      -2.51131744  -2.09101787   0.70205847
H       2.10346856   0.14614718   1.61761395
Mg      0.76004760  -3.13090644  -0.06498853
C       2.72102308  -6.89531508   1.65070355
H       3.66921190  -6.81350795   1.10300234
H       2.92145335  -6.50959679   2.65907376
C       2.30354267  -8.36039298   1.73680446
H       2.13068918  -8.78460674   0.74120722
H       3.06803723  -8.97307553   2.22604632
H       1.37525266  -8.47608819   2.30772397
C      -1.93862115  -5.69971589  -2.10714299
H      -1.01699380  -6.27348343  -2.26755249
H      -2.26833727  -5.37121451  -3.10133500
C      -3.00134232  -6.60127973  -1.48660027
H      -3.20820013  -7.47191848  -2.11714331
H      -2.68450062  -6.97383836  -0.50631835
H      -3.94602716  -6.06464398  -1.34511898
95
NdZn2 E: -2046.73525777 ; H: -2045.894400 ; G: -2046.039007 ; D: -0.25596907
Nd     -1.50107245   1.63117693  -3.00539811
C       1.05150320   0.85075953  -3.11637572
H       0.52647230   0.46483697  -4.01526214
H       1.08913292   1.95227253  -3.22770362
C       2.50191466   0.35445524  -3.22694973
H       3.07870035   0.73272894  -2.37548105
H       2.52376233  -0.73996678  -3.13725958
C       3.21577637   0.75503548  -4.52126804
H       2.66154925   0.35186310  -5.37746602
H       3.18172275   1.84700625  -4.62227522
C       4.66458809   0.28150305  -4.57831349
H       5.25264516   0.69632271  -3.75246518
H       4.73184028  -0.80999656  -4.51359465
H       5.14917692   0.58533594  -5.51159309
Si     -3.49321371   3.87421516  -4.73135197
C      -3.20968608   2.02750742  -5.06168740
C      -3.86340796   0.92319765  -4.39209311
C      -2.13543184   1.42204539  -5.81977951
C      -4.97445735   0.86389652  -3.51079458
C      -3.17902506  -0.31237762  -4.68683716
C      -1.17188631   1.96844087  -6.70605686
C      -2.09340562   0.00153337  -5.57550258
C      -5.39625273  -0.35162315  -3.01084052
H      -5.52073612   1.76233802  -3.25262582
C      -3.63752190  -1.53781453  -4.17185821
C      -0.25012810   1.14345653  -7.31564844
H      -1.17754867   3.02586571  -6.93968185
C      -1.14264612  -0.81642097  -6.21326200
C      -4.73819760  -1.55457104  -3.34069354
H      -6.25937550  -0.38303078  -2.35318648
H      -3.12899948  -2.46231466  -4.42839064
C      -0.22861854  -0.24679944  -7.07480321
H       0.46991232   1.57146623  -8.00628697
H      -1.13879939  -1.88816853  -6.03769098
H      -5.10410099  -2.49374243  -2.93970327
H       0.50415515  -0.86725358  -7.57972291
C      -2.44156692   4.15464119  -3.17292423
C      -1.01611434   4.39670942  -3.10825376
C      -2.83607353   3.88278857  -1.80808939
C      -0.06504423   4.76812033  -4.09383228
C      -0.54016428   4.19872480  -1.75998908
C      -4.10316619   3.64301756  -1.21681624
C      -1.68195102   3.88185377  -0.94444950
C       1.25513574   4.95971605  -3.74204559
H      -0.37394655   4.94609448  -5.11629316
C       0.81348309   4.40077924  -1.43058095
C      -4.20330359   3.45935335   0.14610160
H      -5.00051540   3.65406749  -1.82271916
C      -1.81344743   3.69254629   0.44433689
C       1.70122233   4.77870337  -2.41547185
H       1.96624826   5.26850288  -4.50197310
H       1.15045921   4.27621655  -0.40588511
C      -3.06580334   3.48632076   0.98193722
H      -5.18171752   3.30450665   0.59032536
H      -0.93818436   3.72697766   1.08603604
H       2.74471973   4.94769374  -2.17198679
H      -3.18320789   3.35039955   2.05171848
C      -2.97484401   4.97763992  -6.17793195
H      -3.55829005   4.70491745  -7.06396407
H      -3.21495770   6.01686936  -5.92731466
H      -1.92134824   4.94501104  -6.45405178
C      -5.31818606   4.31182787  -4.48774595
H      -5.39988246   5.35767128  -4.17289877
H      -5.82759740   4.21208188  -5.45265718
H      -5.87061184   3.70538630  -3.77053058
C      -1.70032132  -0.40501932  -1.14148010
H      -1.39007288  -1.44919739  -1.31952069
C      -2.24858820  -0.29438593   0.28622651
H      -3.09154872  -0.97488657   0.46691969
H      -1.47896963  -0.53352533   1.02642912
C       1.43497978  -0.32760728   0.45441713
H       1.21611140  -1.37421692   0.71124953
C       2.94955907  -0.10320376   0.48633385
H       3.21480847   0.93722527   0.26535026
H       3.47321818  -0.72403900  -0.24887998
C       0.37675291  -5.89274100  -1.85814495
C      -0.80939169  -6.62337073  -2.49701769
H      -1.76909224  -6.27063071  -2.10256899
H      -0.77202615  -7.70326027  -2.31427855
H      -2.56597966  -0.33574404  -1.83172700
H       0.96851823   0.25793870   1.26011731
H       0.32358813  -4.82041739  -2.09075453
H       1.31501977  -6.24127451  -2.31110900
C       0.73032819  -6.25816941   2.04404368
H       1.80201833  -6.30821166   2.27992524
H       0.37694671  -5.32310948   2.49937395
C       0.00257205  -7.44993688   2.67575994
H       0.35993647  -8.40673999   2.27834680
H      -1.07721401  -7.41562954   2.49136672
H       0.13583488  -7.49100699   3.76527783
H      -0.84660906  -6.48924250  -3.58676169
Zn      0.54875636  -6.07823009   0.09386130
Zn      0.40975098   0.10938033  -1.21411829
H      -2.60002165   0.71641904   0.51730298
H       3.39115719  -0.33802553   1.46586503
108
Mg4Bu8 E: -2062.91464068 ; H: -2061.888340 ; G: -2062.050769; D: -0.22896022
Mg     0.449484     0.626791     0.031647
Mg    -1.729410    -1.306667     0.170670
Mg    -1.631431     0.982693     1.840017
Mg     0.354978     3.116212     1.448658
 C    -2.899843    -2.788414    -0.852586
 H    -3.245851    -2.356934    -1.807551
 H    -2.223626    -3.605704    -1.154551
 C     1.499683     4.740116     2.261971
 H     1.252150     4.841414     3.332083
 H     2.567572     4.462928     2.258024
 C    -1.871604     3.142041     2.298715
 H    -1.717089     4.072973     1.720814
 H    -2.929254     2.944661     2.038854
 C     1.042557     2.600150    -0.780316
 H     0.625122     2.182478    -1.718135
 H     0.569718     3.600545    -0.797496
 C    -2.313091    -1.057659     2.450555
 H    -3.302133    -1.430741     2.138225
 H    -2.583011    -0.453558     3.342944
 C     0.553825    -1.477116    -0.632390
 H     1.633302    -1.417512    -0.399133
 H     0.301997    -2.431489    -0.135560
 C     0.722451     0.830581     2.364854
 H     0.106805     0.350202     3.147355
 H     1.067421     1.734681     2.906812
 C    -2.005585     0.997689    -0.469992
 H    -1.671003     2.033585    -0.627956
 H    -1.769342     0.522746    -1.439690
 C    -4.107555    -3.402859    -0.131961
 C    -4.899059    -4.435693    -0.943438
 H    -4.807235    -2.613659     0.183385
 H    -3.783449    -3.885958     0.801734
 C    -6.080211    -5.038473    -0.187917
 H    -5.255872    -3.963526    -1.868455
 H    -4.216940    -5.236717    -1.257891
 H    -6.621007    -5.771616    -0.795749
 H    -5.749833    -5.548187     0.724303
 H    -6.798321    -4.266315     0.111031
 C     1.354049     6.118704     1.600571
 C     2.174309     7.243211     2.244198
 H     0.298192     6.430489     1.601395
 H     1.635634     6.061516     0.538397
 C     2.023129     8.593748     1.549832
 H     1.880648     7.336063     3.298188
 H     3.232428     6.949751     2.250651
 H     2.616454     9.372358     2.040824
 H     2.349345     8.542801     0.504776
 H     0.979238     8.927705     1.550745
 C    -1.822099     3.492748     3.798236
 C    -2.762587     4.623101     4.224734
 H    -0.798886     3.767676     4.085693
 H    -2.057212     2.602390     4.401456
 C    -2.685450     4.954282     5.711577
 H    -2.525832     5.518563     3.635982
 H    -3.793256     4.350488     3.961208
 H    -3.367393     5.767989     5.978019
 H    -2.950412     4.088279     6.328622
 H    -1.674805     5.265001     5.997677
 C     2.557828     2.786947    -0.980437
 C     2.947668     3.597319    -2.219869
 H     3.054116     1.806748    -1.044740
 H     2.993709     3.268468    -0.095463
 C     4.454260     3.760153    -2.392852
 H     2.525438     3.113656    -3.110702
 H     2.475110     4.585966    -2.160127
 H     4.695747     4.343123    -3.287292
 H     4.900322     4.274598    -1.534867
 H     4.952453     2.788924    -2.489845
 C    -1.480034    -2.242932     2.975350
 C    -2.111045    -3.013943     4.138509
 H    -0.484919    -1.897398     3.285604
 H    -1.290399    -2.964277     2.162994
 C    -1.265197    -4.186754     4.623881
 H    -2.285235    -2.317178     4.969279
 H    -3.101118    -3.373246     3.832292
 H    -1.745715    -4.712352     5.455072
 H    -1.101061    -4.918127     3.824847
 H    -0.281027    -3.853146     4.971403
 C     0.417341    -1.668550    -2.154975
 C     1.172587    -2.875585    -2.718075
 H     0.767671    -0.767103    -2.679905
 H    -0.640933    -1.765756    -2.433922
 C     1.019628    -3.042002    -4.226468
 H     2.236497    -2.781842    -2.462686
 H     0.817177    -3.780833    -2.209681
 H     1.570968    -3.913713    -4.592976
 H    -0.030833    -3.175587    -4.506468
 H     1.395530    -2.164875    -4.765027
 C    -3.549253     1.035931    -0.361870
 C    -4.243884     1.778151    -1.506707
 H    -3.863774     1.507011     0.583255
 H    -3.957540     0.015981    -0.316080
 C    -5.763114     1.804955    -1.378260
 H    -3.856731     2.803887    -1.550686
 H    -3.961011     1.303474    -2.454450
 H    -6.225671     2.339335    -2.213798
 H    -6.179674     0.792203    -1.364473
 H    -6.077947     2.304199    -0.455220
 C     1.989395    -0.046989     2.234198
 C     2.844554    -0.111150     3.503120
 H     2.636021     0.322852     1.420081
 H     1.707914    -1.067655     1.948351
 C     4.081312    -0.991486     3.359565
 H     3.145472     0.906793     3.780263
 H     2.222011    -0.480394     4.327876
 H     4.662411    -1.015958     4.286457
 H     3.811449    -2.024122     3.113581
 H     4.743386    -0.625398     2.567291
61
NdMg2 E: -2306.96655330 ; H: -2305.890863 ; G: -2306.056296 D: -0.32450679
Mg     -0.23288268	-0.85594110	-0.33539916					
C       0.36866930  	-0.77935219   	1.89740372					
C       1.75407980  	-0.87348498   	2.56713919					
H      -0.40069361  	-0.89990641   	2.68027430					
H       0.22304518   	0.27796353   	1.60684864					
H       1.94007667  	-1.89900307   	2.92811380					
H       2.54238084  	-0.68664122   	1.82624072					
C       0.93765355	0.37979776	-1.85379446					
C	0.79008391	-4.39499988	-1.06618874
H	0.17061069	-2.51120448	-1.84570040
H	-1.12342603	-3.40892773	-1.12563521
C	2.28876371	-4.16994560	-0.86440426
H	0.45280344	-5.14220694	-0.33276509
H	0.64761128	-4.87522567	-2.04572007
C	3.12051232	-5.43751679	-1.02901956
H	2.63880483	-3.40714813	-1.57124261
H	2.47372672	-3.75717995	0.14020489
H	4.18558526	-5.24254395	-0.86990942
H	2.81482262	-6.20800758	-0.31351395
H	3.00829682	-5.85718510	-2.03443545
Si	-2.86958361	3.88474937	-4.14132928
C	-2.01763009	5.02527159	-5.38869012
H	-2.47259175	4.87611939	-6.37411806
H	-2.19329413	6.06559320	-5.09392408
H	-0.94127873	4.89736451	-5.50280655
C	-4.68027831	4.43170501	-4.21018666
H	-4.73811518	5.49751290	-3.96380495
H	-5.05054826	4.30455545	-5.23347145
H	-5.36660081	3.90665274	-3.54602499
C	-2.24109708	3.42424024	1.25164472
C	-3.57912788	3.22225130	1.52417517
H	-1.50944752	3.40617600	2.05401030
H	-3.90614814	3.04137628	2.54263155
C	-4.15566682	3.50045825	-0.82488479
C	-4.52796464	3.26032570	0.48213256
H	-4.91643586	3.55028529	-1.59377665
H	-5.57715715	3.10647222	0.71480802
C	0.72418752	4.08524812	-0.03848853
C	1.80746961	4.43457402	-0.81835562
H	0.84233511	3.93443975	1.03051555
H	2.78705421	4.55411239	-0.36778101
C	0.41280815	4.52362148	-2.81298405
C	1.64381520	4.65112415	-2.20191951
H	0.32174510	4.72838214	-3.87227136
H	2.50451264	4.93739880	-2.79853347
C	-4.85437819	0.90610153	-3.73024387
C	-5.45135467	-0.30447592	-3.44905574
H	-5.43439790	1.81773421	-3.65822322
H	-6.49011753	-0.32300034	-3.13410918
C	-3.43801282	-1.52848339	-3.99764468
C	-4.75080130	-1.52364763	-3.57904187
H	-2.90241284	-2.46552549	-4.11733897
H	-5.25623395	-2.45822774	-3.36010513
C	-0.43563707	-0.85187631	-5.21211943
C	0.70026940	-0.29475913	-5.75909283
H	-0.51990219	-1.92861150	-5.09898135
H	1.52058802	-0.93047896	-6.07516755
C	-0.22992969	1.94704219	-5.55979341
C	0.79606711	1.10371244	-5.92822952
H	-0.14064637	3.00998943	-5.74341214
H	1.69266820 	1.52271470	-6.37433998				
15
ZnEt2 E: -385.619857739 ; H: -385.482695 ; G: -385.525927 ; D: -0.01744513
Zn     -0.64619195  -0.21519732  -1.40906735
C      -1.33079499  -0.74338727  -3.17881863
C      -0.50739426  -1.81201822  -3.90627342
H      -1.39989406   0.16068421  -3.79885976
H      -2.36505741  -1.09118017  -3.05326360
H      -0.92837829  -2.06974896  -4.88744395
H       0.52406919  -1.48599877  -4.08213895
H      -0.44928526  -2.74473148  -3.33363784
C       0.00764574   0.32901966   0.36754723
C      -0.98671684   1.15607682   1.19060399
H       0.94104644   0.89232464   0.23445465
H       0.28918813  -0.57586996   0.92262874
H      -0.58480812   1.44002317   2.17257556
H      -1.26459388   2.08660556   0.68271051
H      -1.91819820   0.60953286   1.37719027
