   31
1-DFT   [(CF3)3Pt(hq)]-   scf done: -1608.903936
Pt     3.370284    -1.318279     3.471648
 C     1.471845    -1.683714     4.007043
 C     3.260096    -2.656992     1.870562
 C     3.605088     0.069514     5.006943
 F     1.228142    -2.994356     4.269710
 F     0.594468    -1.347446     3.017763
 F     1.012803    -1.027442     5.100180
 F     3.227409    -1.989112     0.660586
 F     2.253313    -3.556370     1.775638
 F     4.400338    -3.429180     1.769762
 F     3.458495    -0.413877     6.273658
 F     4.860538     0.648822     5.033475
 F     2.765333     1.143170     4.944833
 N     5.399925    -0.898731     2.757409
 C     6.588646    -1.391591     3.219392
 C     5.392885    -0.027542     1.765922
 C     6.641284    -2.341670     4.295964
 C     7.821894    -0.967040     2.634996
 C     6.560858     0.440740     1.140813
 H     4.413440     0.315581     1.440261
 C     7.879512    -2.802922     4.715975
 C     9.058333    -1.465907     3.097670
 C     7.766575    -0.031090     1.578385
 H     6.482862     1.159753     0.330727
 C     9.074723    -2.372581     4.127832
 H     7.882461    -3.520867     5.532034
 H     9.975224    -1.117460     2.625749
 H     8.702076     0.299924     1.128360
 H    10.019087    -2.766462     4.498465
 O     5.584509    -2.830125     4.937072
 H     4.724461    -2.475842     4.590619
   34
2-DFT   [(CF3)3Pt(hq')]-   scf done: -1648.197420
Pt     3.380952    -1.252639     3.463833
 C     1.519867    -1.768406     4.006639
 C     3.382759    -2.736287     1.999490
 C     3.453057     0.258417     4.897609
 F     1.443674    -3.012538     4.549118
 F     0.663904    -1.790829     2.944093
 F     0.911425    -0.960117     4.908725
 F     3.202989    -2.223126     0.728191
 F     2.484757    -3.745115     2.078192
 F     4.598126    -3.380682     1.905968
 F     3.233893    -0.125493     6.184967
 F     4.669991     0.909654     4.959965
 F     2.564432     1.280798     4.683737
 N     5.406276    -0.731019     2.758819
 C     6.570371    -1.329709     3.178714
 C     5.436720     0.208260     1.819639
 C     6.594258    -2.315921     4.226976
 C     7.821123    -0.982765     2.582161
 C     6.647924     0.598746     1.203159
 C     7.807454    -2.889204     4.581475
 C     9.031261    -1.590772     2.978372
 C     7.816164     0.003724     1.573285
 H     6.620262     1.366857     0.434445
 C     9.014725    -2.539059     3.969151
 H     7.775935    -3.632865     5.373722
 H     9.953387    -1.288737     2.484924
 H     8.762254     0.278152     1.107481
 H     9.935412    -3.023282     4.288394
 O     5.543873    -2.736163     4.926221
 H     4.683323    -2.359262     4.601774
 C     4.162817     0.867357     1.399755
 H     3.469012     0.124609     0.989887
 H     3.668934     1.339660     2.256811
 H     4.357642     1.631384     0.638724
   31
3-DFT(min1)   (CF3)3Au(hq)   scf done: -1625.144803
Au     3.425892    -1.250499     3.461646
 C     1.632382    -1.784058     4.302893
 C     3.085424    -2.567332     1.840756
 C     3.854006     0.064422     5.046143
 F     1.596880    -3.105898     4.500995
 F     0.639578    -1.463403     3.467025
 F     1.368837    -1.203713     5.468695
 F     3.184647    -1.873530     0.646141
 F     1.930123    -3.224268     1.766283
 F     4.062864    -3.497432     1.780543
 F     3.923328    -0.554559     6.238397
 F     5.049312     0.684888     4.887335
 F     2.944023     1.044487     5.158695
 N     5.378512    -0.799651     2.557391
 O     3.315298     0.812221     1.440089
 H     3.199312    -0.068205     1.043123
 C     5.659749     0.374441     1.913044
 C     7.007570     0.812923     1.772866
 C     4.617284     1.189473     1.386803
 C     6.364959    -1.574641     2.978122
 H     6.078133    -2.491586     3.489983
 C     7.718024    -1.244483     2.814444
 H     8.482585    -1.925185     3.173796
 C     8.030607    -0.041312     2.237284
 H     9.066668     0.274880     2.129168
 C     7.286531     2.069472     1.190537
 H     8.323165     2.386133     1.099754
 C     6.256371     2.864362     0.757781
 H     6.461181     3.837190     0.319180
 C     4.925792     2.416675     0.846092
 H     4.104355     3.020868     0.470833
   31
3-DFT(min2)    (CF3)3Au(hq)   scf done: -1625.145311
Au     3.397967    -1.226043     3.469226
 C     1.603157    -1.957669     4.123220
 C     3.339368    -2.490930     1.786865
 C     3.512645     0.114325     5.087185
 F     1.608524    -3.294561     4.131846
 F     0.627147    -1.555477     3.299924
 F     1.270805    -1.566596     5.352464
 F     3.748552    -1.799614     0.690730
 F     2.168202    -3.043890     1.453355
 F     4.221804    -3.512603     1.925366
 F     3.638938    -0.476034     6.289365
 F     4.574485     0.952144     4.974723
 F     2.429268     0.915774     5.156535
 N     5.395140    -0.637119     2.776800
 O     3.397438     1.082105     2.015780
 H     2.775740     1.758413     1.723744
 C     5.680944     0.461988     2.017535
 C     7.017153     0.740165     1.615736
 C     4.652243     1.361506     1.614434
 C     6.369223    -1.449758     3.148179
 H     6.083203    -2.310246     3.749585
 C     7.712572    -1.243709     2.797204
 H     8.466599    -1.947730     3.133475
 C     8.028792    -0.153245     2.032158
 H     9.057043     0.044441     1.734883
 C     7.304531     1.877800     0.827870
 H     8.334339     2.065853     0.533819
 C     6.290371     2.719042     0.452834
 H     6.499431     3.597207    -0.151903
 C     4.964785     2.460445     0.846722
 H     4.167383     3.138120     0.545579
   31
3-DFT(ts)   (CF3)3Au(hq)   scf done: -1625.138339
Au     3.405402    -1.264943     3.503595
 C     1.639158    -2.053282     4.193695
 C     3.324025    -2.540302     1.822087
 C     3.547931     0.045415     5.155022
 F     1.710943    -3.387180     4.194973
 F     0.638232    -1.686316     3.391816
 F     1.327908    -1.676154     5.429076
 F     3.783541    -1.896365     0.723127
 F     2.135149    -3.047557     1.486970
 F     4.157157    -3.590649     2.016832
 F     3.717125    -0.605339     6.318939
 F     4.595654     0.893868     5.045433
 F     2.456829     0.821925     5.285372
 N     5.342984    -0.582216     2.754352
 O     3.343903     1.394424     1.828500
 H     3.086186     0.618948     2.344268
 C     5.647000     0.520786     1.994888
 C     7.006922     0.759382     1.617733
 C     4.660238     1.458709     1.561344
 C     6.300433    -1.411768     3.140094
 H     5.996697    -2.266397     3.742502
 C     7.650569    -1.238187     2.809314
 H     8.384557    -1.956650     3.158173
 C     7.992605    -0.154548     2.047997
 H     9.027000     0.027109     1.761781
 C     7.359396     1.881086     0.839904
 H     8.403559     2.026936     0.573953
 C     6.385799     2.760856     0.441136
 H     6.639963     3.632223    -0.156223
 C     5.050394     2.545548     0.802183
 H     4.268833     3.234907     0.494815
   46
3&middot;OEt2-DFT(min)   (CF3)3Au(hq)&middot;OEt2   scf done: -1858.673589
Au     0.752189    -0.644743    -0.088710
 C     2.742183    -0.168286    -0.087731
 C     0.792813    -1.007875     1.983026
 C     0.642887    -0.200014    -2.144838
 F     3.435467    -0.894080     0.792611
 F     2.906964     1.126459     0.239472
 F     3.321303    -0.350513    -1.276039
 F    -0.440007    -0.862403     2.530107
 F     1.593800    -0.183521     2.684338
 F     1.175039    -2.269424     2.276455
 F     1.227848    -1.114193    -2.938384
 F    -0.639850    -0.099647    -2.576976
 F     1.210467     0.991971    -2.445041
 N    -1.310835    -1.382360    -0.114865
 O    -1.016001     1.285652     0.239182
 H    -0.943644     2.275843     0.289733
 C    -2.413559    -0.581728    -0.041573
 C    -3.723241    -1.128207    -0.124543
 C    -2.261285     0.825832     0.123283
 C    -1.454627    -2.690196    -0.240751
 H    -0.540025    -3.279146    -0.288499
 C    -2.711850    -3.311104    -0.314625
 H    -2.769232    -4.389999    -0.415932
 C    -3.836288    -2.529298    -0.262429
 H    -4.828726    -2.972322    -0.324178
 C    -4.848457    -0.273727    -0.067652
 H    -5.843270    -0.707739    -0.134307
 C    -4.668350     1.079652     0.068312
 H    -5.529227     1.742080     0.108750
 C    -3.378096     1.633291     0.166634
 H    -3.239982     2.707454     0.285294
 O    -0.260333     3.749192     0.412222
 C     0.507728     3.601044     1.605758
 H     1.169232     4.475119     1.714930
 H     1.149108     2.706746     1.516436
 C    -0.442121     3.473768     2.768717
 H    -1.077266     2.586851     2.654966
 H     0.113501     3.365780     3.704949
 H    -1.085451     4.356663     2.844582
 C     0.554340     3.829527    -0.758732
 H     1.278140     2.996888    -0.761566
 H     1.126488     4.770142    -0.722803
 C    -0.338518     3.765060    -1.971120
 H    -1.106775     4.544676    -1.929759
 H     0.252062     3.905724    -2.881459
 H    -0.823966     2.784510    -2.049019
   34
4-DFT(min1)   (CF3)3Au(hq')   scf done: -1664.439264
Au     3.407367    -1.263713     3.453492
 C     1.583155    -1.893865     4.152336
 C     3.110626    -2.346581     1.649053
 C     3.753744    -0.144162     5.196203
 F     1.552933    -3.232126     4.198053
 F     0.611725    -1.489204     3.325315
 F     1.269523    -1.457473     5.369525
 F     3.142835    -1.469375     0.577799
 F     1.983758    -3.040065     1.492026
 F     4.122798    -3.210609     1.410919
 F     3.814381    -0.908879     6.305960
 F     4.937484     0.514181     5.145887
 F     2.821623     0.794112     5.410561
 N     5.415273    -0.750120     2.712053
 O     3.326781     0.989326     1.820261
 H     3.008515     0.269330     1.251468
 C     5.677371     0.374163     1.970703
 C     7.016787     0.724087     1.637507
 C     4.635718     1.240600     1.530686
 C     6.406676    -1.531864     3.132635
 C     7.749173    -1.251629     2.799159
 H     8.526748    -1.922917     3.151393
 C     8.047065    -0.138481     2.066089
 H     9.077410     0.105704     1.813403
 C     7.294775     1.905660     0.915403
 H     8.330971     2.139238     0.680192
 C     6.272531     2.736439     0.537954
 H     6.476850     3.653651    -0.007293
 C     4.944686     2.395389     0.849111
 H     4.117326     3.035439     0.554266
 C     6.088461    -2.705199     4.000123
 H     5.613440    -2.377280     4.933749
 H     5.403284    -3.392251     3.491999
 H     6.996320    -3.255799     4.259987
   34
4-DFT(min2)   (CF3)3Au(hq')   scf done: -1664.440221
Au     3.397782    -1.251388     3.417478
 C     1.575673    -1.977575     3.999561
 C     3.243973    -2.322857     1.610812
 C     3.566639    -0.100339     5.167737
 F     1.502213    -3.299062     3.796985
 F     0.600345    -1.400811     3.286699
 F     1.302034    -1.773589     5.288292
 F     3.848151    -1.641597     0.602821
 F     1.999673    -2.577167     1.182163
 F     3.881360    -3.518092     1.673954
 F     3.719277    -0.829742     6.292827
 F     4.640358     0.728761     5.122590
 F     2.502259     0.701412     5.362461
 N     5.428266    -0.664452     2.795984
 O     3.418169     1.102012     2.138392
 H     2.786253     1.762241     1.832446
 C     5.687526     0.429609     2.013086
 C     7.001068     0.697587     1.542982
 C     4.654889     1.343378     1.656195
 C     6.412837    -1.474528     3.172143
 C     7.740945    -1.252539     2.744478
 H     8.516259    -1.940465     3.068916
 C     8.025267    -0.192009     1.932863
 H     9.040495    -0.010642     1.584555
 C     7.262533     1.820179     0.725645
 H     8.279626     1.991178     0.380915
 C     6.241614     2.669158     0.388995
 H     6.427822     3.536992    -0.237580
 C     4.938401     2.430144     0.859830
 H     4.133080     3.115736     0.599889
 C     6.098442    -2.630908     4.063384
 H     5.601452    -2.290512     4.980415
 H     5.430800    -3.338920     3.558026
 H     7.010066    -3.164069     4.345932
   33
5-DFT(min)   [(CF3)3Pt(mq)]-   scf done: -1572.981185
Pt    -5.160566     3.827141    10.380814
 F    -7.350018     2.708932     8.715645
 F    -7.389450     5.339299     9.439116
 F    -5.684640     5.455058     8.121792
 F    -5.727421     6.584063     9.959284
 F    -3.077331     5.881461     9.874543
 F    -2.356056     4.273677    11.105809
 F    -3.634507     5.788747    11.960244
 N    -4.111312     2.136598    11.357776
 C    -6.763098     2.571906     9.936208
 C    -6.028030     5.362949     9.436300
 C    -3.498079     5.010375    10.831273
 C    -3.517761     1.412003    10.426475
 H    -3.875963     1.566840     9.411065
 C    -2.471132     0.511227    10.684988
 H    -2.023020    -0.040562     9.863947
 C    -2.033225     0.381562    11.973299
 H    -1.207812    -0.281845    12.230643
 C    -2.666731     1.105769    13.005150
 C    -2.253656     0.958535    14.348985
 H    -1.419780     0.292690    14.568128
 C    -2.906518     1.640213    15.338805
 H    -2.601533     1.536491    16.378122
 C    -3.997671     2.467662    15.012476
 H    -4.527935     2.979082    15.814852
 C    -4.440373     2.659759    13.719001
 C    -3.744164     1.980825    12.668509
 C    -5.632694     3.530992    13.484671
 H    -6.364143     3.068745    12.812813
 H    -5.339187     4.481390    13.024146
 H    -6.123191     3.748787    14.440775
 F    -6.432620     1.226154     9.971261
 F    -7.807663     2.651490    10.827693
   33
6-DFT(min)   (CF3)3Au(mq)   scf done: -1589.234651
Au     2.184070     0.604990     1.505004
 F     1.153412     0.928369     4.222991
 F     2.684158    -0.585102     4.105513
 F     3.238052     1.493179     4.057153
 F     2.991518     3.242807     1.024703
 F     0.886032     2.940689     0.624061
 F     1.574589     3.156657     2.640939
 F     2.954791    -0.423253    -1.073328
 F     0.864228     0.125864    -1.003120
 F     2.382858     1.638586    -1.274627
 N     2.284715    -1.582665     1.485077
 C     2.308794     0.620928     3.610921
 C     1.884406     2.631343     1.457197
 C     2.096097     0.518256    -0.601827
 C     1.063049    -2.092580     1.425405
 H     0.241596    -1.381971     1.345670
 C     0.793544    -3.466021     1.458639
 H    -0.232410    -3.814038     1.403807
 C     1.854041    -4.324200     1.565977
 H     1.705549    -5.402129     1.602127
 C     3.169688    -3.821856     1.629337
 C     4.267856    -4.704901     1.738325
 H     4.074618    -5.775046     1.775406
 C     5.538879    -4.205316     1.792625
 H     6.393943    -4.870435     1.877935
 C     5.742666    -2.814271     1.731715
 H     6.761841    -2.434026     1.766930
 C     4.713072    -1.901423     1.625497
 C     3.378715    -2.409017     1.579235
 C     5.055532    -0.445300     1.551948
 H     4.682266     0.115943     2.416804
 H     4.673374     0.016248     0.633742
 H     6.142226    -0.319011     1.542510
   24
7-DFT(min)   [(CF3)3Pt(py)]-   scf done: -1380.168204
Pt     3.387905    -1.200090     3.439776
 C     1.630266    -1.856728     4.154587
 C     3.399461    -2.765708     2.063682
 C     3.436359     0.350111     4.832205
 F     1.649400    -3.185594     4.465733
 F     0.611683    -1.724806     3.258056
 F     1.162809    -1.261164     5.281655
 F     3.929009    -2.417111     0.833487
 F     2.236250    -3.380824     1.746551
 F     4.226370    -3.807836     2.462199
 F     3.502220    -0.043215     6.136306
 F     4.525720     1.205632     4.714672
 F     2.373080     1.208223     4.789519
 C     6.280026    -1.461439     2.452713
 C     7.499316    -1.125266     1.882244
 C     7.689640     0.170918     1.420515
 C     6.650582     1.083481     1.549513
 C     5.466888     0.672018     2.145459
 N     5.282721    -0.577098     2.591034
 H     8.631989     0.464346     0.962671
 H     6.057685    -2.471039     2.790164
 H     8.277563    -1.878348     1.796514
 H     6.747974     2.107146     1.198952
 H     4.632299     1.351575     2.289069
   24
7Cs-DFT(min-Cs)   [Pt(CF3)3(py)]-   scf done: -1380.167078
Pt     0.038329     0.349102    -0.025367
 C     0.124502     2.351923     0.073935
 C     2.114371     0.186090    -0.066376
 C    -2.043932     0.364646    -0.065925
 F     0.136441     2.964345    -1.143471
 F     1.221395     2.840386     0.718277
 F    -0.914650     2.927595     0.741897
 F     2.703743     0.081911     1.170516
 F     2.824538     1.156615    -0.700676
 F     2.536815    -0.972358    -0.707439
 F    -2.673839     1.404266    -0.674491
 F    -2.562487    -0.740551    -0.729592
 F    -2.635675     0.282329     1.172033
 C    -0.080665    -2.501949    -1.143644
 C    -0.136143    -3.887270    -1.163063
 C    -0.167359    -4.572706     0.045279
 C    -0.142275    -3.845202     1.228241
 C    -0.086586    -2.460007     1.159930
 N    -0.056051    -1.802960    -0.004259
 H    -0.210458    -5.659569     0.064821
 H    -0.053450    -1.911059    -2.056071
 H    -0.153869    -4.413659    -2.113230
 H    -0.165201    -4.336623     2.196866
 H    -0.064550    -1.836432     2.051749
   24
8-DFT(min)   (CF3)3Au(py)   scf done: -1396.419430
Au     3.382829    -1.215695     3.440594
 C     1.583572    -1.858625     4.183731
 C     3.246888    -2.586048     1.843710
 C     3.600538     0.208079     4.981540
 F     1.628836    -3.178757     4.392221
 F     0.613165    -1.610947     3.299066
 F     1.226437    -1.292722     5.332435
 F     3.441621    -1.918418     0.677423
 F     2.124525    -3.290302     1.688855
 F     4.257276    -3.489159     1.924715
 F     3.687963    -0.352356     6.200464
 F     4.724007     0.955441     4.836551
 F     2.583857     1.088757     5.024788
 C     6.388103    -1.339688     2.815132
 C     7.614073    -0.977035     2.281553
 C     7.684743     0.152248     1.475217
 C     6.529076     0.885670     1.232347
 C     5.341316     0.464383     1.805148
 N     5.278290    -0.628911     2.576964
 H     8.632096     0.459037     1.040179
 H     6.275690    -2.219376     3.444131
 H     8.492478    -1.576938     2.496897
 H     6.540728     1.774133     0.609159
 H     4.409106     1.004415     1.654457
   24
8Cs-DFT(min-Cs)   (CF3)3Au(py)   scf done: -1396.418798
Au    -0.351329    -0.052746     0.000000  
 C    -2.399436     0.080573     0.000000    
 C    -0.270109    -0.089120    -2.106010    
 C    -0.270109    -0.089120     2.106010    
 F    -2.949128    -1.135952     0.000000    
 F    -2.853233     0.740445    -1.067533  
 F    -2.853233     0.740445     1.067533    
 F    -0.081984     1.156572    -2.596112    
 F    -1.320691    -0.611480    -2.748999    
 F     0.803244    -0.814372    -2.517609    
 F    -1.320691    -0.611480     2.748999    
 F     0.803244    -0.814372     2.517609    
 F    -0.081984     1.156572     2.596112  
 C     2.529981    -1.134925     0.000000  
 C     3.914029    -1.117380     0.000000  
 C     4.566794     0.110144     0.000000  
 C     3.815077     1.278704     0.000000    
 C     2.432917     1.181355     0.000000  
 N     1.811138    -0.005344     0.000000  
 H     5.652505     0.155833     0.000000    
 H     1.967907    -2.065760     0.000000  
 H     4.465179    -2.052229     0.000000  
 H     4.285530     2.256707     0.000000    
 H     1.793530     2.062166     0.000000    

