   34
DFT 1_B3LYP6311+:  -653.975466
 C    -0.059163     0.175678     0.014126
 C    -0.087583    -0.031127     1.418262
 C     1.136113    -0.072803     2.173786
 C     2.375603    -0.123100     1.421557
 C     2.343028     0.112249     0.053545
 C     1.134856     0.296346    -0.644537
 C     1.020411    -0.060804     3.619878
 C    -0.227753    -0.252621     4.197168
 C    -1.400192    -0.355619     3.425389
 C    -1.339356    -0.196285     2.067076
 N     2.151412     0.162218     4.437022
 C     2.067417    -0.220035     5.835856
 N     3.599916    -0.426369     2.058702
 C     3.685413    -1.740932     2.694382
 C     4.830763    -0.083158     1.367893
 C     2.822959     1.450601     4.268148
 H     5.056072    -0.739680     0.509453
 H     4.794155     0.948761     1.014207
 H     5.660399    -0.172375     2.074291
 H     4.462652    -1.729666     3.463547
 H     2.743450    -2.000229     3.168244
 H     3.934003    -2.523485     1.957833
 H     2.836123     1.742515     3.222356
 H     3.857395     1.376679     4.615001
 H     2.316290     2.241813     4.846049
 H     3.073542    -0.193562     6.262814
 H     1.433841     0.450605     6.442090
 H     1.684070    -1.237571     5.930450
 H    -0.320902    -0.262525     5.274509
 H    -2.353020    -0.500372     3.922763
 H    -2.240468    -0.197146     1.463959
 H    -1.000490     0.239263    -0.520299
 H     1.160598     0.472691    -1.714328
 H     3.264275     0.093977    -0.512486

   34
DFT 5a(in)_B3LYP6311:  -660.866515
 C    -0.008269    -0.017079    -0.002277
 C    -0.005613     0.001875     1.415060
 C     1.244858     0.000434     2.124765
 C     2.432680    -0.237397     1.328247
 C     2.436650    -0.213411    -0.066921
 C     1.171297    -0.047124    -0.699230
 C     1.183610     0.235981     3.555219
 C    -0.048427     0.239404     4.192959
 C    -1.257319     0.101837     3.484528
 C    -1.237691     0.028979     2.118385
 N     2.365758     0.476779     4.303459
 C     2.307483     0.294589     5.741774
 N     3.656766    -0.549768     2.026904
 C     3.647466    -1.798107     2.782344
 C     4.891910    -0.380247     1.324654
 C     3.101113     1.686231     3.944917
Li     4.170186    -0.475339    -0.926229
 H     5.120773    -1.194018     0.573454
 H     4.925122     0.599258     0.834041
 H     5.731035    -0.432192     2.024732
 H     4.458588    -1.799187     3.516977
 H     2.707914    -1.908210     3.315233
 H     3.774943    -2.672583     2.117360
 H     3.108065     1.820516     2.866830
 H     4.137106     1.605316     4.288448
 H     2.652657     2.583658     4.405718
 H     3.328661     0.294618     6.134020
 H     1.751571     1.088357     6.272745
 H     1.849023    -0.665858     5.984280
 H    -0.095689     0.405461     5.260863
 H    -2.196940     0.109496     4.026615
 H    -2.159929    -0.009858     1.548323
 H    -0.965706     0.010601    -0.515421
 H     1.122031    -0.000660    -1.786807

   34
DFT 5a(in)_B3LYP6311+:  -660.873233
 C    -0.045569    -0.019451     0.079060
 C    -0.020483     0.078311     1.463502
 C     1.185950     0.185116     2.182875
 C     2.380947     0.121854     1.517389
 C     2.413518     0.044048     0.100454
 C     1.196616     0.082905    -0.664265
 C     1.346525     0.220498    -2.100074
 C     2.563697     0.051512    -2.761833
 C     3.707011    -0.153358    -1.936755
 C     3.657830    -0.080569    -0.567780
 N     0.179067     0.589383    -2.863871
 N    -1.276868    -0.235975    -0.591510
 C     0.203288     0.354508    -4.276344
 C    -1.376036    -1.486724    -1.339795
 C    -2.503268     0.053782     0.128686
 C    -0.383205     1.901593    -2.557231
 H     0.831640     1.089447    -4.859595
 H     0.529853    -0.670111    -4.490432
 H    -0.800592     0.478266    -4.692878
 H    -1.407642     1.968243    -2.936172
 H    -0.408076     2.059594    -1.483115
 H     0.213978     2.712288    -3.013921
 H    -0.438420    -1.704876    -1.843597
 H    -2.162956    -1.404002    -2.095761
 H    -1.620314    -2.334072    -0.675774
 H    -3.333930     0.047158    -0.582936
 H    -2.740786    -0.680671     0.919032
 H    -2.452377     1.044579     0.584121
 H    -0.945460     0.016590     2.020981
 H     1.156664     0.259391     3.264699
 H     3.321475     0.129943     2.058005
 H     4.562038    -0.135377     0.032259
 H     4.678839    -0.312921    -2.402918
Li     2.522721     0.185461    -4.710766

   34
DFT 5a(out)_B3LYP6311:  -660.875583
 C    -0.004769    -0.020925     0.001887
 C    -0.004038     0.002487     1.419692
 C     1.239937     0.000866     2.149611
 C     2.427322    -0.267730     1.378986
 C     2.378153    -0.264049    -0.003708
 C     1.167613    -0.097365    -0.702393
 C     1.127831     0.281257     3.567572
 C    -0.084770     0.305267     4.244472
 C    -1.265572     0.079722     3.489586
 C    -1.238330     0.022232     2.121075
 N     2.256019     0.771925     4.417167
 C     3.114572    -0.221889     5.081464
 N     3.639111    -0.653461     2.051171
 C     3.619013    -2.081445     2.391771
 C     4.889011    -0.299628     1.387827
 C     3.032890     1.885275     3.857958
Li     0.806491     1.188521     5.713038
 H     2.503226    -1.066815     5.404133
 H     3.913518    -0.587137     4.433249
 H     3.576825     0.231977     5.967925
 H     3.591872     2.375115     4.664109
 H     3.748039     1.562188     3.096458
 H     2.352486     2.615115     3.414805
 H     2.700570    -2.326055     2.925246
 H     4.469867    -2.321960     3.036430
 H     3.676627    -2.718353     1.493656
 H     5.715513    -0.447995     2.089548
 H     5.107223    -0.906269     0.492819
 H     4.872408     0.751097     1.093361
 H     3.282915    -0.448479    -0.569626
 H     1.166887    -0.093582    -1.786821
 H    -0.958688     0.026355    -0.513071
 H    -2.156092    -0.013519     1.539733
 H    -2.227132     0.036455     3.997257

   34
DFT 5a(out)_B3LYP6311+:  -660.880958
 C     0.042411     0.105067     0.018796
 C     0.023328     0.045746     1.437693
 C     1.262753     0.053532     2.174424
 C     2.458242    -0.151605     1.380958
 C     2.467976    -0.099690    -0.006943
 C     1.230538     0.126604    -0.665652
 C     1.155674     0.252602     3.597738
 C    -0.075685     0.161700     4.223398
 C    -1.266253    -0.018123     3.492342
 C    -1.217439    -0.017296     2.122469
 N     2.314468     0.657962     4.344384
 C     2.345135     0.281370     5.753030
 N     3.755706    -0.643512     1.937178
 C     3.662611    -1.795673     2.842698
 C     4.738925     0.348575     2.401328
 C     2.569877     2.095652     4.185520
Li     4.200795    -0.958046     0.020926
 H     4.720203     1.213751     1.735465
 H     4.551112     0.683095     3.424034
 H     5.743037    -0.093988     2.369188
 H     4.647207    -2.271255     2.922233
 H     3.336714    -1.518735     3.849480
 H     2.958827    -2.522992     2.433103
 H     2.592124     2.358991     3.128198
 H     3.536860     2.351867     4.628562
 H     1.793673     2.704935     4.677289
 H     3.352151     0.457752     6.143158
 H     1.644719     0.855626     6.382605
 H     2.114413    -0.779649     5.863786
 H    -0.140856     0.288379     5.296861
 H    -2.213617    -0.090435     4.015098
 H    -2.128601    -0.068304     1.535480
 H    -0.909887     0.135830    -0.504349
 H     1.209670     0.231116    -1.748576

   58
DFT 5a.TMEDA_B3LYP6311+: -1008.765508
 C     3.611826     2.478022    -0.284927
 C     2.368205     1.890125    -0.635333
 C     2.082571     0.525305    -0.269479
 C     3.202318    -0.259204     0.188543
 C     4.391715     0.359787     0.533470
 C     4.584766     1.743734     0.342775
 C     0.699945     0.116549    -0.406907
 C    -0.242261     0.842779    -1.120695
 C     0.188534     2.076498    -1.680890
 C     1.401683     2.636891    -1.357855
 N     0.096029    -0.995870     0.368272
 C     0.024377    -2.319263    -0.258178
 N     3.103296    -1.690735     0.175913
 C     3.213312    -2.225516    -1.186604
 C     3.978757    -2.414477     1.087629
 C     0.463280    -1.077338     1.782315
Li    -1.757744    -0.079947    -0.136988
 N    -2.979456     0.946306     1.330721
 C    -3.090787     0.250722     2.618671
 C    -4.270639     0.992452     0.621777
 C    -4.650610    -0.353967     0.001960
 N    -3.639058    -0.844163    -0.951129
 C    -3.719278    -0.139451    -2.241260
 C    -2.446543     2.301978     1.535759
 C    -3.776107    -2.289354    -1.165275
 H    -0.190931    -2.201402    -1.321641
 H     0.948475    -2.895247    -0.142706
 H    -0.789931    -2.896401     0.198760
 H    -0.290945    -1.669082     2.315507
 H     1.439452    -1.545205     1.950650
 H     0.482216    -0.073756     2.212495
 H     2.521741    -1.707498    -1.850146
 H     2.964663    -3.290962    -1.187373
 H     4.233706    -2.109287    -1.588982
 H     3.661521    -3.461120     1.123945
 H     5.040823    -2.403319     0.787633
 H     3.902293    -1.997426     2.093543
 H     5.219912    -0.232600     0.901961
 H     5.526338     2.199323     0.629822
 H     3.775725     3.523434    -0.526373
 H     1.654441     3.652018    -1.655528
 H    -0.492771     2.649418    -2.310617
 H    -1.476892     2.240980     2.031627
 H    -2.292515     2.787111     0.571681
 H    -3.119062     2.920295     2.152711
 H    -2.992012    -2.633630    -1.841738
 H    -3.667439    -2.820705    -0.217265
 H    -4.751921    -2.555949    -1.603666
 H    -2.919884    -0.488791    -2.894666
 H    -4.692299    -0.306953    -2.732848
 H    -3.569281     0.930953    -2.104279
 H    -2.111706     0.214563     3.098029
 H    -3.794622     0.757200     3.299965
 H    -3.430260    -0.776830     2.477884
 H    -5.640124    -0.260336    -0.476403
 H    -5.084006     1.319574     1.291852
 H    -4.189535     1.748536    -0.162286
 H    -4.758013    -1.103443     0.790008

  116
DFT 5b.TMEDA2_B3LYP6311+: -2017.559526
 C     6.169295     0.455559     0.563603
 C     4.776342     0.107506     0.357063
 C     3.904590     0.173660     1.498130
 C     4.443689     0.371983     2.797863
 C     5.790146     0.544990     2.978602
 C     6.641151     0.620407     1.858792
 C     4.160092    -0.306277    -0.885078
 C     2.773889    -0.394926    -0.956827
 C     1.857425    -0.211818     0.126860
 C     2.497495     0.021046     1.335308
 N     4.968533    -0.637516    -2.011677
 C     5.805520    -1.822421    -1.849846
 N     7.045270     0.652142    -0.535188
 C     6.712607     1.769104    -1.416383
 C     8.474056     0.580615    -0.285423
 C     4.356400    -0.598398    -3.326179
Li    -0.012673    -1.432459     0.106610
Li     0.014902     1.072411     0.247401
 C    -1.849950    -0.153202     0.041525
 C    -2.297096     0.226022    -1.215259
 C    -3.662332     0.412740    -1.574818
 C    -4.698511     0.225207    -0.596398
 C    -4.278852    -0.334883     0.670981
 C    -2.919724    -0.446962     0.945911
 C    -3.996590     0.768925    -2.909074
 C    -5.299998     0.980301    -3.272150
 C    -6.313597     0.934506    -2.295300
 C    -6.044535     0.611825    -0.972127
 N    -7.080637     0.685184    -0.006356
 C    -6.891036     1.677754     1.048932
 N    -5.249375    -0.786426     1.611751
 C    -6.051662    -1.926997     1.179084
 C    -4.840630    -0.922877     2.996841
 C    -8.452293     0.671176    -0.482858
 N     0.214302    -3.174948     1.583083
 C     1.366977    -3.034140     2.483662
 C     0.427959    -4.313507     0.674278
 C    -0.512705    -4.306219    -0.527029
 N    -0.319271    -3.142752    -1.410911
 C    -1.492102    -2.974590    -2.280997
 C     0.885542    -3.298753    -2.236650
 C    -1.008200    -3.347199     2.375951
 N     0.393247     2.941771    -1.068560
 C     1.639690     2.819393    -1.840174
 C     0.521648     3.989669    -0.036437
 C    -0.514190     3.843327     1.076426
 N    -0.318579     2.629010     1.888594
 C    -1.527271     2.360180     2.680243
 C    -0.722012     3.242459    -1.978586
 C     0.827950     2.776669     2.795585
 H    -1.581398     0.397092    -2.023806
 H    -7.318124     1.213914    -2.583084
 H    -5.557272     1.234872    -4.295126
 H    -3.195594     0.860815    -3.635825
 H     1.919984     0.082565     2.259125
 H    -9.114421     0.506916     0.371908
 H    -8.767078     1.613110    -0.966797
 H    -8.600390    -0.145715    -1.191617
 H    -7.527284     1.432522     1.904212
 H    -5.858888     1.682064     1.386382
 H    -7.153996     2.691366     0.698397
 H     7.681493     0.867970     2.020684
 H     6.204789     0.679019     3.972399
 H     3.764575     0.373612     3.644522
 H     8.991099     0.527514    -1.247741
 H     8.877278     1.454579     0.256764
 H     8.716686    -0.319233     0.282773
 H     7.195337     1.629226    -2.387947
 H     5.639880     1.820690    -1.576228
 H     7.054370     2.729903    -0.992436
 H    -5.735882    -1.051388     3.612987
 H    -4.183129    -1.790332     3.188112
 H    -4.322483    -0.022056     3.331349
 H    -6.957616    -1.995778     1.788940
 H    -6.351887    -1.810897     0.141352
 H    -5.494712    -2.876448     1.279571
 H     6.610571    -1.813004    -2.591064
 H     6.257015    -1.838886    -0.861549
 H     5.222895    -2.752115    -1.984581
 H     5.148382    -0.641612    -4.080369
 H     3.667013    -1.438233    -3.527587
 H     3.806446     0.334449    -3.463427
 H     2.360568    -0.670106    -1.922478
 H    -2.657520    -0.831107     1.927080
 H     1.527433     3.929398     0.383697
 H     0.430543     4.992822    -0.484006
 H    -0.493662     4.745539     1.712588
 H    -1.514339     3.791700     0.639284
 H     0.922576     1.883963     3.413999
 H     1.760974     2.886984     2.245239
 H     0.702753     3.647709     3.461421
 H    -1.379421     1.454305     3.271044
 H    -1.758123     3.189529     3.369995
 H    -2.379744     2.191489     2.022207
 H     1.522135     2.043110    -2.596984
 H     1.905089     3.764416    -2.343757
 H     2.454958     2.518941    -1.182499
 H    -0.802515     2.453404    -2.727057
 H    -1.667616     3.274944    -1.436720
 H    -0.575441     4.204011    -2.497721
 H     0.836951    -4.207029    -2.861390
 H     0.988220    -2.434274    -2.893807
 H     1.780490    -3.345422    -1.616498
 H    -0.383618    -5.249616    -1.086124
 H    -1.548796    -4.291861    -0.181453
 H     0.309018    -5.271625     1.210451
 H     1.464986    -4.276334     0.333774
 H    -1.663155    -3.861952    -2.913340
 H    -2.379533    -2.786866    -1.676487
 H    -1.345752    -2.109460    -2.928090
 H    -1.134797    -2.487960     3.035867
 H    -1.885517    -3.399278     1.731680
 H    -0.968494    -4.259562     2.995551
 H     1.204862    -2.194879     3.160987
 H     1.524306    -3.942789     3.089339
 H     2.268351    -2.824886     1.908451

   34
DFT 5b_B3LYP6311+:  -660.867354
 C    -0.067000    -0.008284     0.090499
 C    -0.021115     0.062237     1.475890
 C     1.197361     0.137884     2.178916
 C     2.381599     0.074832     1.495046
 C     2.397675     0.028917     0.075069
 C     1.166755     0.090560    -0.664357
 C     1.290328     0.243966    -2.097876
 C     2.540427     0.108663    -2.688785
 C     3.769385    -0.088918    -1.988931
 C     3.641783    -0.072665    -0.608137
 N     0.148495     0.555823    -2.889654
 N    -1.309482    -0.198081    -0.566106
 C     0.213207     0.281523    -4.312835
 C    -1.443480    -1.446513    -1.313737
 C    -2.520571     0.114714     0.170470
 C    -0.455081     1.859156    -2.624723
 H     0.851520     0.985564    -4.877381
 H     0.581854    -0.730910    -4.488447
 H    -0.797033     0.355243    -4.727104
 H    -1.475798     1.880263    -3.018686
 H    -0.501690     2.047899    -1.555712
 H     0.118176     2.674940    -3.100451
 H    -0.522710    -1.675944    -1.841799
 H    -2.245135    -1.350359    -2.051808
 H    -1.685620    -2.290364    -0.644055
 H    -3.358606     0.131873    -0.532147
 H    -2.766504    -0.619883     0.958348
 H    -2.441476     1.100847     0.631846
 H    -0.939220     0.000787     2.044544
 H     1.184396     0.190872     3.262577
 H     3.329713     0.065139     2.022946
 H     4.520512    -0.139149     0.036053
Li     5.546661    -0.295627    -2.785502
 H     2.580081     0.209682    -3.768985

  116
DFT 5c.TMEDA2_B3LYP6311+: -2017.560870
 C     5.283589     0.677624    -1.095217
 C     4.303994     0.044412    -0.231402
 C     2.907214     0.142169    -0.599416
 C     2.586725     0.622165    -1.901917
 C     3.552793     1.049423    -2.775851
 C     4.894039     1.117461    -2.352925
 C     1.813435    -0.219097     0.271553
 C     2.219038    -0.752400     1.485723
 C     3.563853    -1.048612     1.808855
 C     4.610356    -0.699187     0.971779
 N     5.942552    -1.090763     1.278607
 C     6.563433    -2.006307     0.324865
 N     6.621487     0.862827    -0.666361
 C     6.804308     1.687327     0.525392
 C     7.626412     1.149804    -1.673309
 C     6.232044    -1.474846     2.647914
Li    -0.041303    -1.372411    -0.178706
 C    -1.805065    -0.021958    -0.314343
 C    -2.938090     0.070776     0.577217
 C    -4.319039     0.101097     0.141712
 C    -4.551607     0.262310    -1.278397
 C    -3.470151     0.148444    -2.135213
 C    -2.152077    -0.036622    -1.656794
 C    -5.355106    -0.030769     1.149214
 C    -5.013983     0.055813     2.492023
 C    -3.674663     0.172946     2.907275
 C    -2.670329     0.131709     1.974732
 N    -6.704508    -0.266624     0.782098
 C    -7.736135     0.009540     1.764735
 N    -5.846761     0.553537    -1.789211
 C    -6.086298     0.301350    -3.198174
 C    -6.962227    -1.514128     0.067222
 C    -6.414670     1.832514    -1.371652
Li     0.039102     1.162246     0.226232
 H    -1.630350     0.131089     2.281650
 H    -3.448762     0.232010     3.967406
 H    -5.784018    -0.027786     3.247239
 H    -3.625342     0.257585    -3.202689
 H    -1.376689    -0.122914    -2.420756
 H     1.477133    -1.015445     2.242451
 H     3.771534    -1.600281     2.718892
 H     1.539554     0.632067    -2.183973
 H     3.290591     1.392652    -3.771729
 H     5.620217     1.574910    -3.011426
 H    -7.499175     1.820140    -1.516042
 H    -6.216936     2.012443    -0.318612
 H    -5.996902     2.671597    -1.956366
 H    -7.162552     0.361446    -3.384742
 H    -5.594561     1.025954    -3.872379
 H    -5.747906    -0.700943    -3.467978
 H    -8.707206    -0.003311     1.261634
 H    -7.781403    -0.728874     2.585485
 H    -7.591515     0.999848     2.200781
 H    -7.900905    -1.435048    -0.488740
 H    -6.165980    -1.719007    -0.642508
 H    -7.041233    -2.366651     0.764673
 H     7.650260    -1.987985     0.449377
 H     6.215104    -3.044052     0.474171
 H     6.335435    -1.708537    -0.694896
 H     7.317213    -1.538516     2.769908
 H     5.853834    -0.722184     3.342477
 H     5.810252    -2.454961     2.935723
 H     8.614637     1.048358    -1.216192
 H     7.556608     0.435941    -2.496219
 H     7.559169     2.170360    -2.091229
 H     7.774171     1.468458     0.981125
 H     6.771010     2.762859     0.277431
 H     6.031584     1.476098     1.258489
 N    -0.720531    -3.300329     0.941883
 C    -0.077051    -4.375173     0.169196
 C    -0.159912    -4.158885    -1.339742
 H     0.969881    -4.428586     0.475921
 H    -0.526419    -5.355055     0.409240
 N     0.533683    -2.940348    -1.787768
 H     0.247943    -5.051535    -1.846257
 H    -1.206233    -4.080136    -1.643537
 C     1.994199    -3.115745    -1.744696
 C     0.124588    -2.604817    -3.157314
 H     0.631280    -1.691990    -3.475310
 H     0.378926    -3.405824    -3.872215
 H    -0.952270    -2.432856    -3.192968
 H     2.479721    -2.213046    -2.112024
 H     2.337465    -3.272380    -0.722376
 H     2.312637    -3.972023    -2.363619
 C    -2.186664    -3.388799     0.853815
 C    -0.315000    -3.380740     2.350220
 H    -2.635637    -2.596021     1.450013
 H    -2.522812    -3.250483    -0.173283
 H    -2.551403    -4.364168     1.219138
 H    -0.774991    -2.563658     2.909026
 H    -0.624507    -4.332203     2.815377
 H     0.769066    -3.289192     2.431093
 N    -0.457959     3.226124    -0.740859
 C    -0.008244     3.331536    -2.134648
 C    -1.916786     3.410818    -0.685862
 C     0.231969     4.224227     0.091621
 C     0.087496     3.955027     1.587793
 H     1.289090     4.219090    -0.183505
 H    -0.143236     5.240903    -0.121290
 N     0.675618     2.670340     1.996469
 H     0.544951     4.793541     2.142512
 H    -0.970187     3.944317     1.860463
 C     2.143995     2.746228     2.017847
 C     0.190786     2.285437     3.326189
 H     0.607673     1.313279     3.596954
 H     0.484905     3.012970     4.102396
 H    -0.897610     2.206945     3.318969
 H     2.555001     1.781526     2.310704
 H     2.535608     2.975070     1.027203
 H     2.493328     3.520337     2.723078
 H    -2.203344     4.423078    -1.019008
 H    -2.401459     2.673803    -1.323642
 H    -2.290117     3.256899     0.326178
 H    -0.235817     4.320347    -2.568300
 H     1.068119     3.162461    -2.194636
 H    -0.511883     2.571955    -2.735446

   34
DFT 5c_B3LYP6311+:  -660.867941
 C    -0.058552    -0.005325     0.074510
 C    -0.020641     0.106251     1.457452
 C     1.196484     0.209249     2.156223
 C     2.377849     0.116965     1.469397
 C     2.423624     0.018426     0.050031
 C     1.177548     0.083624    -0.680214
 C     1.270588     0.238967    -2.116096
 C     2.506530     0.075425    -2.718527
 C     3.678583    -0.162861    -1.968826
 C     3.708254    -0.140782    -0.584053
 N     0.130923     0.579049    -2.893524
 N    -1.296106    -0.222087    -0.580455
 C     0.189632     0.329001    -4.321657
 C    -1.410613    -1.468818    -1.333532
 C    -2.514432     0.076063     0.149086
 C    -0.464238     1.880481    -2.600754
 H     0.843501     1.029389    -4.872158
 H     0.536624    -0.687846    -4.515334
 H    -0.818223     0.431377    -4.734656
 H    -1.489416     1.911149    -2.981871
 H    -0.496815     2.053722    -1.528546
 H     0.106120     2.701246    -3.070600
 H    -0.480794    -1.691367    -1.848494
 H    -2.202291    -1.376680    -2.082664
 H    -1.655759    -2.316134    -0.669447
 H    -3.351451     0.067709    -0.554767
 H    -2.746762    -0.653115     0.946161
 H    -2.456896     1.069625     0.597806
 H    -0.939551     0.056757     2.025875
 H     1.186318     0.301188     3.237341
 H     3.320950     0.125770     2.012358
Li     5.359239    -0.358220     0.448059
 H     4.596389    -0.309230    -2.539891
 H     2.592552     0.181583    -3.793409

   94
DFT 5d.(Et2O)4_B3LYP6311+: -1602.802528
 C     0.128088     0.128002    -1.208026
 C    -0.656093     0.028433     0.010055
 C    -2.104788    -0.072108     0.014893
 C    -2.779030     0.150342    -1.245698
 C    -2.016330     0.236793    -2.402720
 C    -0.603510     0.174647    -2.382879
 C    -2.732395    -0.391979     1.278021
 C    -1.955681    -0.380460     2.428313
 C    -0.564559    -0.127203     2.399783
 C     0.144399     0.030087     1.221130
 N    -4.115883    -0.738800     1.352209
 C    -4.768353    -0.631462     2.643430
 N    -4.197016     0.299958    -1.311556
 C    -4.730718     1.472650    -0.627118
 C    -4.836099     0.103791    -2.598985
 C    -4.482818    -1.976126     0.672860
Li     1.277135     1.407749     0.078799
 O     0.409277     3.334104     0.033562
 C    -0.233913     3.731693    -1.192548
 C     0.181777     5.118186    -1.670687
 C    -0.076997     3.974303     1.227044
 C    -1.501172     3.593846     1.612930
 O     3.294435     2.118869     0.199572
 C     3.543789     2.961689     1.334194
 C     3.225717     2.207298     2.612870
 C     3.756634     2.704034    -1.027943
 C     3.656471     1.687380    -2.149722
Li     1.329776    -1.271112    -0.083760
 O     3.260850    -1.906108    -0.040524
 C     4.225283    -1.317800     0.851373
 C     4.232925    -2.006348     2.209358
 C     3.762769    -2.961507    -0.874147
 C     4.447798    -2.440777    -2.131710
 O     0.525937    -3.179113    -0.278311
 C     0.699065    -4.176607     0.739385
 C    -0.303339    -4.054704     1.880638
 C    -0.551632    -3.427335    -1.203856
 C    -0.118040    -4.317929    -2.361920
 H     5.217138    -1.352435     0.387060
 H    -4.477604    -1.421011     3.360845
 H    -4.553533     0.337523     3.098338
 H    -5.850095    -0.708993     2.495687
 H    -5.565070    -2.002966     0.511304
 H    -3.996971    -2.032322    -0.297453
 H    -4.200106    -2.866002     1.265872
 H    -4.251141     1.597432     0.339571
 H    -5.804767     1.346181    -0.458728
 H    -4.581253     2.393823    -1.220971
 H    -5.917043     0.029746    -2.444652
 H    -4.662352     0.926820    -3.316715
 H    -4.490631    -0.825099    -3.057126
 H    -2.514579     0.397902    -3.352589
 H    -0.097542     0.217366    -3.349970
 H    -0.050215    -0.108587     3.363154
 H    -2.419710    -0.614743     3.380408
 H     0.657974    -5.174712     0.285033
 H     1.714773    -4.028569     1.113259
 H    -1.399729    -3.864942    -0.668227
 H    -0.855402    -2.446119    -1.566617
 H     3.940343    -0.269916     0.945254
 H     4.441920    -3.595437    -0.290784
 H     2.889913    -3.559126    -1.138332
 H    -0.056301    -4.780508     2.662257
 H    -0.277296    -3.050901     2.308500
 H    -1.325304    -4.256944     1.552232
 H    -0.957135    -4.464142    -3.048830
 H     0.697171    -3.851535    -2.920688
 H     0.210797    -5.305128    -2.024524
 H     4.763200    -3.281965    -2.756798
 H     3.760341    -1.819685    -2.709807
 H     5.336935    -1.848717    -1.899132
 H     0.049151     2.965808    -1.914640
 H    -1.319500     3.668176    -1.077671
 H     0.023587     5.061939     1.123386
 H     0.611620     3.656758     2.011675
 H    -0.284806     5.321134    -2.639399
 H    -0.131729     5.909254    -0.984710
 H     1.265826     5.183040    -1.797169
 H    -1.737367     4.049726     2.579764
 H    -2.238572     3.956173     0.893193
 H    -1.600623     2.511546     1.708136
 H     4.965901    -1.528841     2.867435
 H     3.249782    -1.928622     2.678930
 H     4.499562    -3.063803     2.126547
 H     4.597781     3.269693     1.318822
 H     2.930281     3.867276     1.246111
 H     4.795778     3.031694    -0.890212
 H     3.152538     3.594513    -1.245934
 H     3.922368     2.161919    -3.098799
 H     4.340745     0.853380    -1.979812
 H     2.642885     1.283378    -2.227561
 H     3.316260     2.881299     3.469518
 H     2.212665     1.796848     2.591554
 H     3.919230     1.376404     2.760020

   82
DFT 5d.(TMEDA)2_B3LYP6311+: -1363.559376
 C     0.116471     0.702705     1.410325
 C     0.451646    -0.059692     0.220008
 C     1.527620    -1.033672     0.180567
 C     2.417228    -1.067608     1.319114
 C     2.081444    -0.333789     2.449538
 C     0.933114     0.487559     2.506181
 C     1.614005    -1.862208    -1.002025
 C     0.832877    -1.534072    -2.102512
 C    -0.097160    -0.469295    -2.080215
 C    -0.371696     0.257436    -0.935725
 N     2.468085    -3.000822    -1.044141
 C     2.809435    -3.542269    -2.345947
 N     3.633086    -1.814678     1.287720
 C     4.624213    -1.346971     0.324934
 C     4.246960    -2.152689     2.558640
 C     2.149141    -4.061082    -0.092306
Li    -0.018181     2.215849    -0.121153
 N    -0.903563     4.197767    -0.397487
 C    -1.797217     4.608722     0.691236
 C     0.281239     5.074462    -0.458490
 C     1.434610     4.451235    -1.247183
 N     1.847743     3.151858    -0.696301
 C     2.670348     3.302634     0.513064
 C    -1.635224     4.179680    -1.671369
 C     2.571018     2.353131    -1.696154
Li    -1.753794     0.450231     0.589005
 N    -3.638397    -0.118505     1.280980
 C    -4.598134    -0.509996     0.222795
 C    -4.025083    -1.406802    -0.880753
 N    -3.792362    -2.802844    -0.507313
 C    -5.027774    -3.565295    -0.386866
 C    -3.353886    -1.228901     2.214553
 C    -4.170960     1.023887     2.040024
 C    -2.863502    -3.450925    -1.429961
 H     4.722677    -1.295595     3.070083
 H     3.506101    -2.584117     3.234496
 H     5.026669    -2.899782     2.381629
 H     5.378538    -2.123473     0.164536
 H     4.153384    -1.135545    -0.631408
 H     5.139030    -0.434673     0.679454
 H     1.889213    -3.638540     0.873980
 H     3.019918    -4.709835     0.043467
 H     1.305771    -4.682234    -0.444938
 H     3.627281    -4.258532    -2.222115
 H     1.977241    -4.074942    -2.841918
 H     3.149837    -2.746920    -3.012098
 H     0.900716    -2.141730    -2.997937
 H    -0.643712    -0.273856    -3.004557
 H     0.738315     0.998453     3.450363
 H     2.741059    -0.360694     3.309798
 H     0.029733     6.054537    -0.898652
 H     0.601768     5.266848     0.568179
 H     2.274531     5.166431    -1.275680
 H     1.128376     4.292814    -2.283988
 H    -2.019458     5.179000    -1.936558
 H    -0.994092     3.825787    -2.478833
 H    -2.474395     3.486550    -1.597827
 H    -2.174283     5.636239     0.556326
 H    -2.653776     3.933348     0.734957
 H    -1.271958     4.548175     1.645931
 H     2.814223     1.378902    -1.271618
 H     1.935827     2.185684    -2.566995
 H     3.503795     2.844927    -2.018849
 H     2.888288     2.318067     0.927470
 H     3.618427     3.822656     0.295520
 H     2.133152     3.865938     1.277155
 H    -5.496603    -0.959433     0.675787
 H    -4.926652     0.413100    -0.264104
 H    -4.258411    -1.516223     2.775440
 H    -3.002239    -2.093851     1.656005
 H    -2.585536    -0.913919     2.923654
 H    -5.120495     0.777810     2.542534
 H    -3.446779     1.326021     2.799214
 H    -4.346685     1.870497     1.371593
 H    -4.712782    -1.342960    -1.747761
 H    -3.072084    -0.978854    -1.206430
 H    -4.800639    -4.583387    -0.061804
 H    -5.689054    -3.119925     0.359028
 H    -5.582456    -3.625594    -1.343020
 H    -2.656210    -4.467082    -1.085257
 H    -3.263897    -3.515325    -2.459221
 H    -1.922296    -2.899556    -1.461631

   34
DFT 5d_B3LYP6311+:  -667.802743
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.456436
 C     1.214598     0.000000     2.240842
 C     2.446840    -0.256352     1.529038
 C     2.429312    -0.247604     0.138994
 C     1.241860    -0.073111    -0.602330
 C     1.072625     0.256377     3.656772
 C    -0.201572     0.247506     4.212603
 C    -1.365691     0.072792     3.435223
 C    -1.327493    -0.000187     2.055537
 N     2.203515     0.524560     4.468442
 C     2.060443     0.378867     5.905451
 N     3.651833    -0.524238     2.225937
 C     3.651874    -1.717842     3.067761
 C     4.902790    -0.378713     1.504412
 C     2.970032     1.718690     4.122272
Li    -1.543972    -1.229059     0.456147
Li    -1.547489     1.228615     0.460464
 H     5.092624    -1.182835     0.771239
 H     4.929243     0.577614     0.979063
 H     5.724083    -0.394642     2.226534
 H     4.439315    -1.638483     3.823009
 H     2.701137    -1.820994     3.581905
 H     3.832456    -2.630182     2.472692
 H     3.048903     1.821070     3.044222
 H     3.981883     1.640577     4.530712
 H     2.500577     2.630913     4.530381
 H     3.056471     0.394832     6.357024
 H     1.470159     1.182863     6.380167
 H     1.592578    -0.577537     6.145521
 H    -0.314073     0.428701     5.274668
 H    -2.319319     0.052333     3.961044
 H     1.328910    -0.052851    -1.687840
 H     3.351082    -0.428772    -0.400439

   60
DFT 11c_B3LYP6311+: -1125.961892
 C    -3.783606    -2.747700    -1.749477
 C    -4.571549    -3.025067    -0.458897
 C    -3.877710    -2.116180     0.564684
 O    -3.242381    -1.059198    -0.194017
 C    -3.470239    -1.262680    -1.614701
Li    -1.574131    -0.011625     0.160458
 O    -2.155522     1.577164     1.214588
 C    -3.511181     1.991639     1.457667
 C    -3.680839     3.359003     0.755548
 C    -2.241287     3.748553     0.332341
 C    -1.362453     2.777259     1.120145
 C    -0.114680     0.333260    -1.238821
 C     0.857483    -0.115925    -0.355093
 C     2.249828     0.272046    -0.442577
 C     2.529610     1.412487    -1.278356
 C     1.531995     1.884733    -2.170186
 C     0.298531     1.276789    -2.219122
 C     3.384030    -0.340757     0.203326
 C     4.598781     0.321706     0.250380
 C     4.796439     1.546295    -0.421702
 C     3.798686     2.046759    -1.217714
 N     3.263959    -1.682471     0.694725
 C     4.192417    -2.079934     1.743838
 N     0.290134    -0.850469     0.798055
 C     0.755025    -0.460626     2.129743
 C     0.120004    -2.299163     0.674600
 C     3.263369    -2.660897    -0.399242
 H    -0.203512    -2.537031    -0.340009
 H     1.036152    -2.856963     0.899214
 H    -0.654842    -2.636722     1.374948
 H     0.003642    -0.758289     2.870830
 H     1.710031    -0.921225     2.405235
 H     0.864177     0.624067     2.175875
 H     2.529813    -2.380455    -1.154278
 H     3.002158    -3.649594    -0.010575
 H     4.251845    -2.731082    -0.883959
 H     3.865384    -3.038041     2.158804
 H     5.230450    -2.210861     1.392343
 H     4.192240    -1.340180     2.546480
 H     5.440265    -0.130540     0.760153
 H     5.758630     2.043193    -0.359357
 H     3.961803     2.936373    -1.817801
 H     1.776341     2.724045    -2.817478
 H    -0.409877     1.609275    -2.978508
 H    -3.668272     2.076990     2.539733
 H    -4.160944     1.209334     1.065553
 H    -1.150566     3.147335     2.132132
 H    -0.431249     2.515366     0.620667
 H    -4.113941     4.091552     1.439741
 H    -4.341871     3.286073    -0.109402
 H    -2.004371     4.791124     0.551933
 H    -2.094269     3.584947    -0.736688
 H    -3.099863    -2.646593     1.121793
 H    -4.573880    -1.667905     1.278767
 H    -4.320523    -0.643955    -1.927027
 H    -2.566411    -0.929425    -2.126453
 H    -4.351337    -2.974753    -2.653647
 H    -2.857398    -3.328612    -1.771318
 H    -4.551086    -4.073545    -0.156703
 H    -5.617692    -2.731776    -0.584701


