12
benzene_xtra.log
C        0.307056    0.455804   -3.547102
C       -0.846101    0.102005   -2.852079
C        1.460214    0.809602   -2.852079
H       -1.745864   -0.174047   -3.396300
H        2.359977    1.085654   -3.396300
C       -0.846146    0.101991   -1.459583
C        1.460258    0.809616   -1.459583
H       -1.746444   -0.174224   -0.916212
H        2.360557    1.085831   -0.916212
C        0.307056    0.455804   -0.763390
H        0.307056    0.455804    0.323896
H        0.307056    0.455804   -4.633909
5
CH4.log
C        0.064472    1.246805   -0.000001
H        0.427643    0.216726    0.000002
H        0.427663    1.761833    0.892071
H        0.427663    1.761836   -0.892071
H       -1.027747    1.246815    0.000000
2
H2.log
H        0.000000    0.000000    0.127869
H        0.000000    0.000000    0.872131
115
MgHMeMg.log
Mg       -0.000039   -1.424309    0.131425
Mg        0.000031    1.333506   -0.270036
H        0.000021   -0.232393   -1.333113
N        1.504991   -2.814605    0.230224
C        1.273751   -4.098874    0.479786
C       -0.000073   -4.673379    0.650809
H       -0.000085   -5.735101    0.868051
C       -1.273883   -4.098853    0.479751
N       -1.505095   -2.814577    0.230196
C        2.443256   -5.062225    0.563268
H        2.977251   -5.099965   -0.392792
H        2.104740   -6.069606    0.812362
H        3.170057   -4.738487    1.315239
C       -2.443404   -5.062187    0.563188
H       -3.170214   -4.738459    1.315154
H       -2.104909   -6.069581    0.812261
H       -2.977382   -5.099893   -0.392883
C        2.860968   -2.432959   -0.022194
C        3.344709   -2.449088   -1.339865
C        4.686283   -2.144876   -1.568478
H        5.064463   -2.172104   -2.590536
C        5.554195   -1.822398   -0.527071
C        5.035562   -1.763711    0.764675
H        5.690359   -1.486004    1.590474
C        3.699129   -2.052065    1.036985
C        2.431992   -2.809987   -2.485159
H        2.018980   -3.820138   -2.374026
H        2.968124   -2.765159   -3.438282
H        1.577481   -2.123597   -2.543129
C        7.015340   -1.554615   -0.791857
H        7.164783   -1.079417   -1.768031
H        7.593928   -2.486640   -0.791793
H        7.446844   -0.900385   -0.026514
C        3.171128   -1.974669    2.447515
H        2.373797   -1.226529    2.529789
H        3.967028   -1.694509    3.144270
H        2.746920   -2.929645    2.780331
C       -2.861063   -2.432902   -0.022232
C       -3.699235   -2.052034    1.036949
C       -5.035658   -1.763646    0.764628
H       -5.690463   -1.485960    1.590427
C       -5.554270   -1.822271   -0.527130
C       -4.686348   -2.144727   -1.568534
H       -5.064511   -2.171908   -2.590599
C       -3.344783   -2.448975   -1.339910
C       -3.171256   -1.974698    2.447490
H       -2.747068   -2.929693    2.780279
H       -3.967163   -1.694550    3.144243
H       -2.373914   -1.226574    2.529804
C       -7.015405   -1.554443   -0.791928
H       -7.164829   -1.079280   -1.768121
H       -7.446885   -0.900164   -0.026613
H       -7.594029   -2.486446   -0.791823
C       -2.432056   -2.809852   -2.485203
H       -1.577536   -2.123470   -2.543144
H       -2.968176   -2.764992   -3.438331
H       -2.019056   -3.820011   -2.374092
N        1.483021    2.722274   -0.526790
C        1.268435    3.878952   -1.141754
C        0.000064    4.366251   -1.511426
H        0.000074    5.312920   -2.039607
C       -1.268317    3.878987   -1.141737
N       -1.482924    2.722314   -0.526777
C        2.444730    4.785793   -1.448143
H        2.900731    5.147626   -0.519600
H        2.131564    5.649065   -2.038627
H        3.226619    4.247402   -1.993304
C       -2.444590    4.785865   -1.448101
H       -3.226505    4.247500   -1.993251
H       -2.131409    5.649131   -2.038585
H       -2.900564    5.147705   -0.519547
C        2.801863    2.449876   -0.049537
C        3.170978    2.891487    1.231572
C        4.461061    2.627042    1.688609
H        4.750334    2.976457    2.679565
C        5.390532    1.943974    0.906798
C        4.993860    1.507903   -0.355578
H        5.705412    0.973556   -0.982999
C        3.707292    1.731168   -0.843956
C        2.196732    3.664143    2.086225
H        1.898716    4.608039    1.613076
H        2.635900    3.898335    3.060917
H        1.273292    3.097185    2.256151
C        6.778053    1.659137    1.425665
H        6.812824    0.695646    1.951250
H        7.107249    2.428030    2.132578
H        7.507767    1.614569    0.609783
C        3.304989    1.234819   -2.210538
H        2.437885    0.564837   -2.152572
H        4.124588    0.679316   -2.676563
H        3.023535    2.059409   -2.877314
C       -2.801766    2.449941   -0.049509
C       -3.707221    1.731262   -0.843925
C       -4.993785    1.508012   -0.355529
H       -5.705356    0.973686   -0.982946
C       -5.390427    1.944069    0.906861
C       -4.460932    2.627111    1.688666
H       -4.750183    2.976515    2.679633
C       -3.170852    2.891541    1.231612
C       -3.304947    1.234927   -2.210521
H       -3.023490    2.059523   -2.877289
H       -4.124562    0.679445   -2.676541
H       -2.437853    0.564931   -2.152577
C       -6.777945    1.659246    1.425745
H       -7.507683    1.614771    0.609880
H       -7.107091    2.428096    2.132728
H       -6.812739    0.695715    1.951254
C       -2.196577    3.664161    2.086263
H       -1.273163    3.097163    2.256199
H       -2.635739    3.898379    3.060951
H       -1.898517    4.608041    1.613108
C       -0.000071    0.226094    1.703619
H       -0.882796    0.785932    2.059961
H        0.882570    0.786009    2.060048
H       -0.000056   -0.662410    2.359523
122
MgHPhMg.log
Mg        0.000029    1.519020   -0.240281
Mg       -0.000020   -1.333486   -0.663060
H        0.000023    0.263279   -1.690919
N       -1.510273    2.931712   -0.230561
C       -1.274093    4.238339   -0.292073
C        0.000063    4.832841   -0.322422
H        0.000075    5.915104   -0.374513
C        1.274207    4.238311   -0.292086
N        1.510361    2.931679   -0.230574
C       -2.442893    5.206630   -0.343471
H       -3.076530    5.006812   -1.214159
H       -2.092801    6.238998   -0.397399
H       -3.081513    5.100465    0.539474
C        2.443027    5.206578   -0.343501
H        3.081662    5.100398    0.539430
H        2.092955    6.238954   -0.397420
H        3.076641    5.006749   -1.214203
C       -2.884538    2.532034   -0.210042
C       -3.552097    2.285324   -1.422548
C       -4.913573    1.993685   -1.392143
H       -5.437935    1.834622   -2.335111
C       -5.626219    1.920213   -0.194211
C       -4.929987    2.117981    0.994398
H       -5.464917    2.059569    1.942242
C       -3.567909    2.429100    1.010301
C       -2.818248    2.400279   -2.735451
H       -2.491164    3.430657   -2.924720
H       -3.458861    2.091683   -3.567727
H       -1.915816    1.777532   -2.748724
C       -7.110400    1.648526   -0.199951
H       -7.340117    0.660459   -0.617778
H       -7.644017    2.388823   -0.807139
H       -7.525834    1.683304    0.812473
C       -2.868951    2.727329    2.313376
H       -1.922232    2.184719    2.400651
H       -3.500398    2.452188    3.164108
H       -2.631554    3.795300    2.404146
C        2.884618    2.531974   -0.210067
C        3.568001    2.429038    1.010270
C        4.930074    2.117897    0.994354
H        5.465015    2.059488    1.942192
C        5.626289    1.920104   -0.194261
C        4.913631    1.993576   -1.392186
H        5.437979    1.834494   -2.335159
C        3.552160    2.285241   -1.422578
C        2.869064    2.727288    2.313350
H        2.631676    3.795262    2.404113
H        3.500521    2.452151    3.164077
H        1.922341    2.184688    2.400644
C        7.110464    1.648385   -0.200015
H        7.340153    0.660291   -0.617796
H        7.525918    1.683206    0.812400
H        7.644086    2.388639   -0.807250
C        2.818298    2.400196   -2.735474
H        1.915867    1.777448   -2.748739
H        3.458903    2.091603   -3.567757
H        2.491210    3.430574   -2.924737
N       -1.473059   -2.738081   -0.956628
C       -1.265176   -3.855276   -1.640739
C       -0.000039   -4.311275   -2.058689
H       -0.000043   -5.222508   -2.646211
C        1.265101   -3.855302   -1.640715
N        1.472994   -2.738110   -0.956604
C       -2.441297   -4.754808   -1.967499
H       -2.836802   -5.210838   -1.052560
H       -2.145661   -5.554513   -2.649733
H       -3.262137   -4.187901   -2.417828
C        2.441208   -4.754862   -1.967448
H        3.262075   -4.187975   -2.417754
H        2.145570   -5.554558   -2.649690
H        2.836676   -5.210904   -1.052498
C       -2.768129   -2.505166   -0.402690
C       -3.075402   -3.021879    0.865989
C       -4.314721   -2.722906    1.430837
H       -4.551843   -3.119432    2.417915
C       -5.253162   -1.933789    0.769163
C       -4.928774   -1.450391   -0.497429
H       -5.651772   -0.844560   -1.040496
C       -3.696808   -1.713049   -1.093749
C       -2.077290   -3.870996    1.611640
H       -1.771121   -4.750976    1.033243
H       -2.496250   -4.217233    2.561839
H       -1.166012   -3.302308    1.832188
C       -6.571234   -1.586234    1.414478
H       -6.548596   -0.566235    1.819589
H       -6.803961   -2.266940    2.239858
H       -7.395980   -1.632744    0.694450
C       -3.372175   -1.177538   -2.465673
H       -2.461270   -0.566639   -2.454311
H       -4.190256   -0.556589   -2.843502
H       -3.196471   -1.987380   -3.184735
C        2.768061   -2.505212   -0.402651
C        3.696764   -1.713124   -1.093711
C        4.928725   -1.450475   -0.497376
H        5.651742   -0.844668   -1.040444
C        5.253084   -1.933853    0.769232
C        4.314620   -2.722942    1.430905
H        4.551719   -3.119453    2.417995
C        3.075305   -3.021907    0.866041
C        3.372161   -1.177629   -2.465649
H        3.196450   -1.987480   -3.184700
H        4.190259   -0.556703   -2.843477
H        2.461268   -0.566712   -2.454308
C        6.571151   -1.586306    1.414560
H        7.395914   -1.632887    0.694557
H        6.803832   -2.266970    2.239987
H        6.548537   -0.566280    1.819608
C        2.077169   -3.871000    1.611688
H        1.165891   -3.302300    1.832206
H        2.496106   -4.217222    2.561903
H        1.771005   -4.750988    1.033302
C       -0.000019   -0.148789    1.301052
C        1.193985   -0.366426    2.026645
H        2.160181   -0.229114    1.534092
C        1.204319   -0.762474    3.364533
H        2.150523   -0.922575    3.877902
C       -0.000041   -0.960996    4.035522
H       -0.000049   -1.273052    5.077843
C       -1.204390   -0.762485    3.364510
H       -2.150601   -0.922596    3.877861
C       -1.194035   -0.366433    2.026624
H       -2.160223   -0.229122    1.534056
110
MgMg.log
C        3.611986    1.974324    0.468024
C        2.511125    2.328901    1.262488
C        2.529548    2.085436    2.646706
C        3.665192    1.514003    3.217809
C        4.780237    1.172649    2.453124
C        4.733096    1.415850    1.082846
N        1.325563    2.843411    0.654516
C        1.148037    4.153759    0.557554
C        2.235464    5.084052    1.057127
C        1.330999    2.423597    3.497425
C        5.985797    0.523978    3.087174
C        3.577720    2.161169   -1.027772
Mg        0.000893    1.414962    0.002806
N       -1.321125    2.846821   -0.646980
C       -2.502921    2.335042   -1.264461
C       -3.607761    1.973570   -0.478747
C       -4.724184    1.416251   -1.103201
C       -4.762966    1.181753   -2.475247
C       -3.644488    1.530591   -3.231499
C       -2.513198    2.100465   -2.650356
C       -3.583502    2.151967    1.018341
C       -5.963259    0.534125   -3.120235
C       -1.310490    2.446224   -3.492127
C       -1.143822    4.156680   -0.543104
C        0.001574    4.762742    0.009868
C       -2.230006    5.089443   -1.040742
Mg       -0.006025   -1.415807   -0.001593
N       -1.331732   -2.844668    0.647125
C       -2.512226   -2.329939    1.264666
C       -2.522144   -2.095918    2.650612
C       -3.651912   -1.522911    3.231715
C       -4.769133   -1.170458    2.475346
C       -4.730771   -1.404654    1.103196
C       -3.615885   -1.965033    0.478817
C       -1.320720   -2.445666    3.492566
C       -5.967669   -0.519345    3.120089
C       -3.591817   -2.143243   -1.018298
N        1.314505   -2.847602   -0.654793
C        2.500880   -2.335697   -1.263430
C        3.601810   -1.979388   -0.467979
C        4.720182   -1.416074   -1.080755
C        4.767850   -1.172701   -2.452017
C        3.652265   -1.509938   -3.215849
C        2.517804   -2.087284   -2.645725
C        3.565510   -2.161957    1.028356
C        5.996875   -0.571675   -3.088265
C        1.316893   -2.417780   -3.496128
C        1.133366   -4.157505   -0.559151
C       -0.014441   -4.763794   -0.011282
C       -1.158048   -4.154940    0.542350
C       -2.246744   -5.085012    1.039522
C        2.217875   -5.090178   -1.060543
H        2.411365   -4.924849   -2.126061
H        1.942798   -6.136408   -0.912391
H        3.160536   -4.896298   -0.536565
H       -0.017607   -5.848082   -0.015361
H       -2.436733   -4.926558    2.106711
H       -1.978033   -6.131678    0.883019
H       -3.189610   -4.881925    0.519447
H        5.576139   -1.149751   -0.461137
H        3.660614   -1.314922   -4.287927
H        4.558257   -2.003116    1.462186
H        3.217130   -3.160603    1.314561
H        2.886649   -1.433095    1.493361
H        6.466391    0.166742   -2.428261
H        5.753880   -0.073964   -4.032756
H        6.749068   -1.340391   -3.304373
H        1.505024   -2.175855   -4.546712
H        0.433662   -1.852076   -3.171467
H        1.048200   -3.478952   -3.434075
H       -3.657805   -1.345466    4.306977
H       -5.592459   -1.138151    0.491726
H       -1.061384   -3.508433    3.418847
H       -1.502319   -2.212456    4.546256
H       -0.434075   -1.884451    3.169577
H       -5.825251    0.565257    3.212244
H       -6.142930   -0.911059    4.127713
H       -6.875800   -0.682907    2.530484
H       -4.587203   -1.979194   -1.444088
H       -3.249643   -3.142394   -1.310211
H       -2.913600   -1.415795   -1.486381
H       -2.420292    4.931086   -2.107893
H       -1.958527    6.135451   -0.884624
H       -3.173461    4.889053   -0.520694
H        0.001407    5.847034    0.013096
H        2.430051    4.918947    2.122471
H        1.962697    6.130846    0.908736
H        3.176996    4.887700    0.532071
H       -5.586734    1.152409   -0.491800
H       -3.650642    1.352734   -4.306697
H       -4.579519    1.991192    1.443909
H       -3.238177    3.150045    1.310201
H       -2.907763    1.422380    1.486679
H       -5.821034   -0.549930   -3.218831
H       -6.141368    0.931387   -4.125199
H       -6.869739    0.694423   -2.527212
H       -1.492548    2.213188   -4.545778
H       -0.425656    1.882400   -3.168705
H       -1.047867    3.508200   -3.418735
H        3.677736    1.329213    4.291780
H        5.593265    1.158513    0.465218
H        1.065613    3.485380    3.431673
H        1.519672    2.184888    4.548641
H        0.445610    1.859578    3.175876
H        5.847246   -0.561141    3.179165
H        6.168268    0.914865    4.093850
H        6.888625    0.690843    2.490383
H        4.567862    1.993185   -1.463764
H        3.238916    3.163945   -1.311337
H        2.891344    1.440527   -1.494305
112
MesMgH-dim.log
C        3.707642    2.004080    0.061899
C        2.668238    2.296040    0.956746
C        2.826284    2.059853    2.333278
C        4.043348    1.561434    2.794433
C        5.104194    1.294631    1.929298
C        4.916214    1.528102    0.569638
N        1.415951    2.777557    0.464320
C        1.210925    4.086327    0.390823
C        2.332233    5.028870    0.780564
C        1.696479    2.339207    3.292165
C        6.403608    0.729560    2.447169
C        3.518201    2.178686   -1.424255
Mg        0.002133    1.392614   -0.006122
N       -1.410010    2.776195   -0.485820
C       -2.667986    2.291631   -0.960235
C       -3.700395    2.018644   -0.052031
C       -4.914273    1.535711   -0.541093
C       -5.113944    1.278804   -1.894353
C       -4.059605    1.527988   -2.773263
C       -2.837978    2.031529   -2.331409
C       -3.498672    2.222181    1.428803
C       -6.418636    0.709497   -2.394167
C       -1.715301    2.290834   -3.304207
C       -1.199539    4.084963   -0.433218
C        0.007582    4.688114   -0.027627
C       -2.318519    5.025809   -0.833516
Mg        0.002121   -1.392613    0.006137
N       -1.410033   -2.776185    0.485830
C       -2.668008   -2.291613    0.960238
C       -2.838006   -2.031508    2.331410
C       -4.059634   -1.527963    2.773257
C       -5.113968   -1.278778    1.894342
C       -4.914291   -1.535688    0.541084
C       -3.700412   -2.018625    0.052028
C       -1.715334   -2.290816    3.304214
C       -6.418661   -0.709467    2.394149
C       -3.498683   -2.222168   -1.428804
N        1.415927   -2.777566   -0.464314
C        2.668215   -2.296057   -0.956745
C        3.707624   -2.004103   -0.061903
C        4.916196   -1.528128   -0.569647
C        5.104169   -1.294656   -1.929307
C        4.043319   -1.561454   -2.794438
C        2.826255   -2.059869   -2.333278
C        3.518190   -2.178717    1.424251
C        6.403581   -0.729586   -2.447185
C        1.696444   -2.339216   -3.292160
C        1.210893   -4.086335   -0.390815
C        0.007547   -4.688114    0.027639
C       -1.199570   -4.084954    0.433229
C       -2.318557   -5.025793    0.833525
C        2.332193   -5.028886   -0.780562
H        2.627195   -4.869061   -1.823447
H        2.033935   -6.071727   -0.657031
H        3.222544   -4.841795   -0.170290
H        0.010034   -5.772106    0.036769
H       -2.620897   -4.848173    1.871404
H       -2.014555   -6.069244    0.730954
H       -3.205940   -4.854378    0.214371
H        5.729619   -1.320598    0.125153
H        4.166979   -1.381620   -3.862188
H        4.459543   -2.010858    1.957438
H        3.150322   -3.178956    1.680327
H        2.787850   -1.456156    1.813143
H        6.347551    0.362802   -2.547281
H        6.651913   -1.132866   -3.434663
H        7.234419   -0.954687   -1.770192
H        1.997117   -2.118327   -4.321076
H        0.819862   -1.723962   -3.053603
H        1.372815   -3.386309   -3.250425
H       -4.192476   -1.328796    3.836546
H       -5.721635   -1.340422   -0.164180
H       -1.387318   -3.337143    3.281762
H       -2.025802   -2.054970    4.326887
H       -0.839176   -1.675824    3.063523
H       -6.331272    0.367773    2.589147
H       -6.731481   -1.183053    3.331083
H       -7.220356   -0.847737    1.661037
H       -4.428470   -2.035207   -1.975761
H       -3.158168   -3.237201   -1.664561
H       -2.741875   -1.529274   -1.820455
H       -2.620851    4.848197   -1.871398
H       -2.014514    6.069258   -0.730936
H       -3.205907    4.854393   -0.214371
H        0.010076    5.772107   -0.036755
H        2.627247    4.869037    1.823444
H        2.033979    6.071714    0.657044
H        3.222576    4.841780    0.170280
H       -5.721620    1.340445    0.164166
H       -4.192442    1.328823   -3.836553
H       -4.428462    2.035222    1.975754
H       -3.158154    3.237212    1.664564
H       -2.741870    1.529282    1.820456
H       -6.331237   -0.367735   -2.589208
H       -6.731472    1.183115   -3.331080
H       -7.220324    0.847730   -1.661042
H       -2.025763    2.054989   -4.326882
H       -0.839145    1.675841   -3.063510
H       -1.387282    3.337160   -3.281753
H        4.167012    1.381601    3.862183
H        5.729633    1.320567   -0.125166
H        1.372850    3.386300    3.250426
H        1.997159    2.118324    4.321081
H        0.819896    1.723951    3.053617
H        6.347606   -0.362838    2.547182
H        6.651901    1.132774    3.434683
H        7.234457    0.954734    1.770215
H        4.459558    2.010850   -1.957443
H        3.150305    3.178913   -1.680334
H        2.787881    1.456102   -1.813143
H        0.001568    0.005974    1.283701
H        0.001564   -0.005973   -1.283685
