   43
Structure A E(RCAM-B3LYP)=-1069.46140251  E(TD-HF/TD-DFT)=-1069.36088100
 B    -0.204977     0.015024     0.188116
 F    -0.519937     0.021370     1.544417
 F     1.178620     0.005107     0.031718
 N    -0.814965     1.244419    -0.510753
 N    -0.832324    -1.210236    -0.502626
 C    -1.721369     1.239563    -1.577302
 C    -2.234246     0.021838    -2.089442
 C    -1.788024    -1.199145    -1.525207
 C    -0.484368     2.517569    -0.228809
 C    -1.170769     3.374443    -1.116318
 C    -0.593808    -2.485290    -0.146207
 C    -1.399249    -3.337187    -0.932698
 C    -1.940609     2.607164    -1.972463
 C    -2.159400    -2.564792    -1.792902
 C    -3.166988    -3.086622    -2.764471
 C     0.366679    -2.834826     0.927656
 C     0.473110     2.860719     0.849788
 C    -3.221611     0.025177    -3.197770
 C    -2.835520    -0.318270    -4.496258
 C    -4.554859     0.371957    -2.962616
 C    -5.479576     0.372723    -3.999712
 C    -3.759241    -0.312785    -5.534225
 C    -5.083926     0.031513    -5.288428
 H    -1.086624     4.452996    -1.123858
 H    -3.442785    -0.576022    -6.538391
 H    -1.800447    -0.582790    -4.688399
 H    -6.512698     0.638430    -3.800097
 H    -4.864105     0.634063    -1.955673
 H    -5.805633     0.033957    -6.098618
 C    -2.788700     3.135067    -3.083101
 H    -1.419490    -4.415959    -0.853609
 H     0.593091     3.941060     0.935424
 H     0.131078     2.449373     1.805542
 H     1.445200     2.395277     0.653518
 H     0.435456    -3.915820     1.052503
 H     1.356344    -2.424775     0.699525
 H     0.060848    -2.372428     1.872540
 H    -2.590986     4.200658    -3.219884
 H    -2.589370     2.626756    -4.030381
 H    -3.858905     3.015147    -2.886614
 H    -3.330292    -4.151836    -2.585738
 H    -4.128700    -2.574286    -2.675069
 H    -2.847598    -2.966366    -3.804618
   71
Structure B E(RCAM-B3LYP)= -1836.13982303 E(TD-HF/TD-DFT)= -1836.05626091 
 B     2.060905     0.000016     0.000011
 F     2.851895     0.050477    -1.145275
 F     2.851878    -0.050433     1.145310
 N     1.151379    -1.250724    -0.005321
 N     1.151363     1.250743     0.005331
 C    -0.229922    -1.218332    -0.121439
 C    -0.944725    -0.000003     0.000004
 C    -0.229938     1.218334     0.121445
 C     1.550887    -2.554919     0.109394
 C     0.409127    -3.375813     0.001743
 C     1.550854     2.554942    -0.109391
 C     0.409086     3.375823    -0.001735
 C    -0.702822    -2.585654    -0.204688
 C    -0.702855     2.585650     0.204689
 C    -2.030718     3.133199     0.514038
 C     2.898722     3.068174    -0.300508
 C     2.898760    -3.068140     0.300506
 C    -2.427130    -0.000011     0.000007
 C     3.036667    -4.285846     0.997511
 C     4.278947    -4.859036     1.197852
 C     5.422135    -4.238321     0.699900
 C     5.302388    -3.041154     0.002969
 C     4.062304    -2.455407    -0.197442
 C     4.062272     2.455440     0.197427
 C     5.302352     3.041194    -0.002986
 C     5.422090     4.238368    -0.699907
 C     4.278896     4.859083    -1.197847
 C     3.036620     4.285885    -0.997503
 C    -3.138392    -0.647352     1.012775
 C    -3.138405     0.647327    -1.012754
 C    -4.526278     0.645932    -1.014124
 C    -4.526265    -0.645966     1.014156
 C    -5.224107    -0.000019     0.000019
 H     0.426136    -4.454874    -0.034115
 H    -5.064295    -1.153516     1.808108
 H    -2.594389    -1.154128     1.803157
 H    -5.064318     1.153478    -1.808072
 H    -2.594412     1.154106    -1.803141
 H    -6.309242    -0.000023     0.000023
 H     2.156000    -4.763029     1.412229
 H     6.398311    -4.686552     0.854794
 H     4.359248    -5.789548     1.750292
 H     3.984630    -1.537219    -0.760956
 H     6.187110    -2.556264    -0.397016
 H     3.984604     1.537243     0.760927
 H     2.155948     4.763068    -1.412213
 H     4.359190     5.789599    -1.750280
 H     6.398263     4.686605    -0.854803
 H     6.187079     2.556303     0.396987
 C    -2.030675    -3.133221    -0.514049
 H     0.426082     4.454885     0.034120
 C    -2.776788     2.690423     1.612496
 C    -3.995050     3.275048     1.922437
 C    -4.490881     4.319909     1.148542
 C    -3.753043     4.780074     0.064209
 C    -2.533463     4.194771    -0.247465
 H    -2.391189     1.885595     2.227192
 H    -4.559356     2.915838     2.776938
 H    -5.445845     4.774140     1.392025
 H    -4.130084     5.595411    -0.545040
 H    -1.965641     4.545712    -1.103353
 C    -2.776738    -2.690466    -1.612521
 C    -3.994987    -3.275112    -1.922472
 C    -4.490812    -4.319973    -1.148575
 C    -3.752981    -4.780118    -0.064229
 C    -2.533413    -4.194795     0.247456
 H    -2.391142    -1.885638    -2.227219
 H    -4.559287    -2.915916    -2.776983
 H    -5.445767    -4.774220    -1.392066
 H    -4.130018    -5.595456     0.545022
 H    -1.965598    -4.545721     1.103354
   81
Structure C E(RCAM-B3LYP)=-2357.88360284 E(TD-HF/TD-DFT)= -2357.80430735
 B    -3.251260     0.000115    -0.000238
 F    -4.036145    -0.269723     1.113663
 F    -4.035841     0.270003    -1.114342
 N    -2.336319    -1.205956    -0.339721
 N    -2.336265     1.206100     0.339434
 C    -0.959206    -1.200626    -0.205348
 C    -0.242475     0.000016    -0.000148
 C    -0.959147     1.200685     0.205096
 C    -2.731261    -2.431037    -0.807387
 C    -1.591179    -3.253039    -0.913654
 C    -2.731120     2.431152     0.807267
 C    -1.590978     3.253064     0.913604
 C    -0.490636    -2.536363    -0.486214
 C    -0.490488     2.536362     0.486077
 C     0.799800     3.155203     0.274412
 C    -4.075276     2.870015     1.148137
 C    -4.075480    -2.869821    -1.148086
 C     1.237048    -0.000014    -0.000129
 C    -4.203141    -3.844542    -2.158615
 C    -5.443254    -4.334069    -2.523828
 C    -6.590960    -3.873071    -1.882641
 C    -6.480329    -2.919364    -0.876592
 C    -5.242789    -2.416402    -0.508622
 C    -5.242702     2.416850     0.508703
 C    -6.480146     2.919904     0.876872
 C    -6.590570     3.873459     1.883087
 C    -5.442749     4.334210     2.524243
 C    -4.202731     3.844590     2.158833
 C     1.941799    -0.325001    -1.159147
 C     1.941784     0.324968     1.158899
 C     3.329471     0.326837     1.157818
 C     3.329486    -0.326902    -1.158040
 C     4.026380    -0.000042    -0.000104
 H    -1.595093    -4.297075    -1.186536
 H     3.869350    -0.580587    -2.064554
 H     1.396844    -0.565747    -2.066432
 H     3.869323     0.580515     2.064341
 H     1.396816     0.565735     2.066171
 H     5.111212    -0.000053    -0.000093
 H    -3.318251    -4.189759    -2.681191
 H    -7.565257    -4.257641    -2.166299
 H    -5.518567    -5.072594    -3.314907
 H    -5.170125    -1.694224     0.291298
 H    -7.369518    -2.564990    -0.365599
 H    -5.170208     1.694801    -0.291344
 H    -3.317750     4.189616     2.681383
 H    -5.517897     5.072616     3.315448
 H    -7.564793     4.258102     2.166898
 H    -7.369426     2.565726     0.365900
 O     1.107122     4.181203     1.088972
 N     2.314156     4.699070     0.644270
 C     2.614920     3.945784    -0.382427
 N     1.689857     2.968959    -0.652097
 C     0.799598    -3.155288    -0.274465
 N     1.689645    -2.969045     0.652053
 O     1.106852    -4.181387    -1.088927
 N     2.313832    -4.699317    -0.644153
 C     2.614630    -3.945974     0.382492
 C     3.832022    -4.139855     1.180554
 C     3.832352     4.139625    -1.180438
 C     4.101233     3.280517    -2.245111
 C     5.249030     3.459230    -3.006055
 C     6.130934     4.491928    -2.708836
 C     5.863399     5.349479    -1.645632
 C     4.718060    -5.177266     0.882744
 C     5.862956    -5.349842     1.645899
 C     6.130530    -4.492234     2.709046
 C     5.248703    -3.459440     3.006162
 C     4.100944    -3.280689     2.245170
 H     6.549207    -6.157118     1.412156
 H     4.499515    -5.840773     0.053498
 H     3.405939    -2.477342     2.458976
 H     5.455065    -2.789802     3.834736
 H     7.026649    -4.630334     3.305468
 H     5.455361     2.789637    -3.834674
 H     3.406168     2.477243    -2.458998
 H     7.027081     4.629999    -3.305221
 C     4.718466     5.176939    -0.882524
 H     6.549710     6.156680    -1.411807
 H     4.499952     5.840402    -0.053234
 H    -1.594814     4.297065     1.186623
   75
Structure 4a E(RCAM-B3LYP)=-2062.78111497  E(TD-HF/TD-DFT)=-2062.69851490 
 B     2.265858    -0.168829     0.291935
 F     3.298399     0.088981    -0.579132
 F     2.751579    -0.647190     1.520762
 N     1.304261    -1.241486    -0.283450
 N     1.435656     1.121965     0.525894
 C    -0.076904    -1.181680    -0.144213
 C    -0.728851     0.037212     0.141174
 C     0.059761     1.193764     0.362645
 C     1.632217    -2.450459    -0.824588
 C     0.440650    -3.188657    -1.021824
 C     1.915654     2.383442     0.739237
 C     0.821276     3.280878     0.721723
 C    -0.619357    -2.456818    -0.530200
 C    -0.330174     2.570361     0.464845
 C    -1.651757     3.246629     0.300001
 C     3.295111     2.776900     0.961419
 C     2.961999    -2.961421    -1.110228
 C    -2.202986     0.132636     0.141087
 C     3.107835    -3.840605    -2.201198
 C     4.338811    -4.388226    -2.512566
 C     5.453877    -4.084069    -1.734557
 C     5.321229    -3.231363    -0.643603
 C     4.094188    -2.670862    -0.328221
 C     4.257256     1.936877     1.550970
 C     5.545924     2.395511     1.770374
 C     5.911410     3.688141     1.410278
 C     4.968753     4.533584     0.828488
 C     3.678519     4.087623     0.611810
 C    -2.878792     0.606594     1.270289
 C    -2.946201    -0.237145    -0.985895
 C    -4.329501    -0.138129    -0.979927
 C    -4.263761     0.699044     1.274918
 C    -4.992349     0.327003     0.151059
 H     0.385044    -4.201828    -1.391041
 H    -4.773645     1.061433     2.161156
 H    -2.313182     0.893669     2.150175
 H    -4.890564    -0.420606    -1.864283
 H    -2.433516    -0.588300    -1.874525
 H    -6.074844     0.401489     0.155217
 H     2.247664    -4.063065    -2.823118
 H     6.420283    -4.514472    -1.976395
 H     4.433289    -5.050298    -3.366859
 H     3.995272    -2.037857     0.542000
 H     6.183539    -3.004016    -0.025454
 H     3.979233     0.938419     1.856987
 H     2.960240     4.745341     0.135917
 H     5.245426     5.541704     0.538234
 H     6.924126     4.037907     1.582647
 H     6.272410     1.735937     2.233668
 O    -2.099488     3.919994     1.211076
 C    -2.336110     3.193855    -1.025441
 C    -1.983778    -3.038615    -0.412129
 C    -2.672528    -3.034982     0.913213
 O    -2.476894    -3.610655    -1.370724
 H     0.877404     4.345424     0.892332
 C    -4.025300    -3.378053     0.949876
 C    -4.699039    -3.435149     2.159721
 C    -4.022538    -3.164181     3.346083
 C    -2.672153    -2.835519     3.318264
 C    -1.998366    -2.768465     2.105417
 H    -4.524851    -3.597477     0.013327
 H    -5.752358    -3.695052     2.182056
 H    -4.548750    -3.213653     4.294144
 H    -2.140916    -2.634537     4.242703
 H    -0.942299    -2.521995     2.088098
 C    -3.653950     3.646547    -1.105133
 C    -4.316785     3.651720    -2.322620
 C    -3.662822     3.217567    -3.472493
 C    -2.345383     2.778440    -3.402116
 C    -1.683559     2.763774    -2.181265
 H    -4.135628     3.989179    -0.196639
 H    -5.343789     3.997404    -2.379583
 H    -4.180539     3.225803    -4.426471
 H    -1.832006     2.449496    -4.299586
 H    -0.653647     2.427689    -2.127019
   75
Structure 4b E(RCAM-B3LYP)=-2162.03407064 E(TD-HF/TD-DFT)=-2161.95158801 
 B     2.427044    -0.136624     0.294704
 F     3.454815     0.135136    -0.577562
 F     2.920721    -0.596701     1.527172
 N     1.486922    -1.231814    -0.274248
 N     1.571607     1.139476     0.519939
 C     0.104872    -1.196327    -0.140285
 C    -0.570688     0.011513     0.137489
 C     0.194521     1.183470     0.357850
 C     1.838481    -2.437092    -0.809591
 C     0.660921    -3.196963    -1.008835
 C     2.026695     2.411088     0.727672
 C     0.914399     3.286530     0.709198
 C    -0.413778    -2.481827    -0.524313
 C    -0.223030     2.551985     0.457918
 C    -1.562490     3.195644     0.304862
 C     3.398214     2.833149     0.945754
 C     3.178153    -2.924942    -1.088181
 C    -2.046102     0.078747     0.125681
 C     3.343857    -3.807694    -2.173565
 C     4.585816    -4.333822    -2.477938
 C     5.692552    -4.004129    -1.698325
 C     5.540614    -3.147631    -0.612849
 C     4.302335    -2.608442    -0.304516
 C     4.377961     2.015640     1.538122
 C     5.657522     2.501142     1.752757
 C     5.996416     3.798886     1.385057
 C     5.036061     4.622294     0.800532
 C     3.754668     4.149509     0.588605
 C    -2.743666     0.530736     1.251330
 C    -2.772785    -0.296759    -1.011004
 C    -4.156555    -0.228770    -1.026249
 C    -4.128739     0.600412     1.250909
 C    -4.811442     0.217638     0.109454
 H     0.624623    -4.212163    -1.374880
 H    -4.681085     0.942041     2.117947
 H    -2.194610     0.823639     2.139314
 H    -4.729850    -0.508155    -1.901909
 H    -2.246945    -0.633333    -1.897229
 F    -6.151176     0.283794     0.101438
 H     2.490075    -4.049910    -2.796887
 H     6.667595    -4.417743    -1.934692
 H     4.695456    -4.998982    -3.327989
 H     4.188859    -1.972268     0.561614
 H     6.396600    -2.900528     0.006481
 H     4.120420     1.013615     1.850304
 H     3.022576     4.790186     0.110501
 H     5.292070     5.634163     0.504477
 H     7.002214     4.169748     1.553746
 H     6.397843     1.858817     2.218350
 O    -2.027382     3.841019     1.227474
 C    -2.250899     3.138819    -1.018082
 C    -1.771199    -3.080699    -0.414589
 C    -2.472450    -3.076001     0.904046
 O    -2.251320    -3.659805    -1.375611
 H     0.950030     4.352392     0.877219
 C    -3.826953    -3.413640     0.928134
 C    -4.513554    -3.462359     2.131362
 C    -3.847604    -3.190122     3.323386
 C    -2.495086    -2.868765     3.308232
 C    -1.808774    -2.808655     2.102072
 H    -4.318374    -3.635006    -0.012326
 H    -5.568445    -3.716104     2.143694
 H    -4.383818    -3.232988     4.266105
 H    -1.972255    -2.667816     4.237469
 H    -0.751467    -2.566795     2.094057
 C    -3.582583     3.551622    -1.086507
 C    -4.253074     3.544848    -2.299986
 C    -3.592751     3.139606    -3.456815
 C    -2.261650     2.741512    -3.397700
 C    -1.592129     2.737911    -2.180945
 H    -4.069249     3.873291    -0.172909
 H    -5.290844     3.857905    -2.347864
 H    -4.116486     3.138362    -4.407494
 H    -1.743864     2.435861    -4.300860
 H    -0.552075     2.433112    -2.134814
   75
Structure 4c E(RCAM-B3LYP)=-2522.40770526 E(TD-HF/TD-DFT)=-2522.32561922 
 B     2.592208    -0.116967     0.296258
 F     3.618462     0.165062    -0.574269
 F     3.087796    -0.571399     1.529785
 N     1.664362    -1.222233    -0.273985
 N     1.723042     1.150461     0.519149
 C     0.281963    -1.201267    -0.142188
 C    -0.405958    -0.000121     0.134059
 C     0.346007     1.180405     0.354696
 C     2.029462    -2.424697    -0.806285
 C     0.860253    -3.197634    -1.005666
 C     2.164944     2.426861     0.725604
 C     1.043992     3.291208     0.703550
 C    -0.222439    -2.493048    -0.524079
 C    -0.085398     2.545031     0.451015
 C    -1.431022     3.174705     0.292288
 C     3.531748     2.862785     0.945524
 C     3.374567    -2.898675    -1.082404
 C    -1.881975     0.051669     0.120681
 C     3.550776    -3.780974    -2.166524
 C     4.798622    -4.294078    -2.468917
 C     5.900832    -3.951686    -1.688343
 C     5.738605    -3.095691    -0.603948
 C     4.494333    -2.569328    -0.297695
 C     4.518226     2.055946     1.541379
 C     5.792481     2.554395     1.757682
 C     6.119232     3.854748     1.388159
 C     5.152050     4.667690     0.800204
 C     3.875783     4.182010     0.586714
 C    -2.585632     0.499670     1.242869
 C    -2.604446    -0.333518    -1.014173
 C    -3.988840    -0.277026    -1.030484
 C    -3.971467     0.555375     1.239925
 C    -4.662158     0.165531     0.100841
 H     0.835358    -4.213976    -1.369483
 H    -4.512187     0.896496     2.114356
 H    -2.042648     0.800590     2.131923
 H    -4.542876    -0.567661    -1.914719
 H    -2.076821    -0.667814    -1.900202
Cl    -6.406597     0.237036     0.087632
 H     2.700332    -4.033076    -2.790482
 H     6.880482    -4.355197    -1.923087
 H     4.916378    -4.958991    -3.318055
 H     4.373065    -1.933540     0.567649
 H     6.591189    -2.838933     0.016122
 H     4.269905     1.052011     1.854903
 H     3.138339     4.814620     0.106115
 H     5.398747     5.681465     0.502827
 H     7.120974     4.235815     1.558185
 H     6.538163     1.920336     2.226009
 O    -1.904443     3.818599     1.211521
 C    -2.116547     3.101770    -1.030966
 C    -1.574140    -3.105226    -0.413102
 C    -2.274860    -3.101970     0.905397
 O    -2.049215    -3.689468    -1.373364
 H     1.068558     4.357693     0.869534
 C    -3.629263    -3.439928     0.930130
 C    -4.316088    -3.484844     2.133308
 C    -3.649962    -3.209874     3.324640
 C    -2.297190    -2.889428     3.309038
 C    -1.610895    -2.831859     2.102763
 H    -4.121500    -3.662393    -0.009627
 H    -5.371424    -3.736331     2.145816
 H    -4.186488    -3.249544     4.267308
 H    -1.774386    -2.686722     4.237909
 H    -0.553524    -2.590139     2.094196
 C    -3.456596     3.486121    -1.101733
 C    -4.126468     3.458544    -2.315192
 C    -3.456821     3.062495    -3.469900
 C    -2.117207     2.694194    -3.408817
 C    -1.448460     2.709966    -2.191754
 H    -3.951536     3.800029    -0.189917
 H    -5.171270     3.746744    -2.364169
 H    -3.980265     3.044813    -4.420568
 H    -1.592504     2.396160    -4.310533
 H    -0.402121     2.427674    -2.143863
   75
Structure 4d E(RCAM-B3LYP)=-2075.52687459 E(TD-HF/TD-DFT)=-2075.44496787 
 B     2.932532    -0.095607     0.297786
 F     3.959131     0.197025    -0.569186
 F     3.430663    -0.543007     1.533476
 N     2.019374    -1.212047    -0.273513
 N     2.048447     1.161633     0.517369
 C     0.636526    -1.207172    -0.144870
 C    -0.066211    -0.014085     0.129613
 C     0.671168     1.175193     0.352214
 C     2.399886    -2.411008    -0.803374
 C     1.239866    -3.197935    -1.004947
 C     2.475093     2.443249     0.724379
 C     1.343548     3.294520     0.701844
 C     0.147784    -2.505016    -0.526886
 C     0.223173     2.534658     0.448508
 C    -1.131372     3.145455     0.290683
 C     3.836614     2.895061     0.945141
 C     3.751206    -2.869456    -1.075358
 C    -1.543038     0.020072     0.112028
 C     3.940404    -3.753606    -2.156269
 C     5.195401    -4.252415    -2.454509
 C     6.292051    -3.893511    -1.672782
 C     6.117095    -3.035435    -0.591520
 C     4.865543    -2.523040    -0.289580
 C     4.833088     2.098139     1.538638
 C     6.101650     2.611470     1.755990
 C     6.412872     3.916877     1.389433
 C     5.435614     4.719961     0.803626
 C     4.164817     4.219525     0.589351
 C    -2.254585     0.455370     1.234319
 C    -2.256297    -0.369558    -1.027222
 C    -3.642571    -0.329523    -1.048635
 C    -3.642336     0.494930     1.227831
 C    -4.318176     0.100986     0.083609
 H     1.227562    -4.214907    -1.368115
 H    -4.186320     0.826634     2.103658
 H    -1.717717     0.759188     2.126340
 H    -4.186745    -0.623916    -1.937538
 H    -1.721501    -0.694349    -1.912739
Br    -6.267977     0.158523     0.062589
 H     3.094235    -4.018577    -2.780982
 H     7.277212    -4.285845    -1.904176
 H     5.323143    -4.918948    -3.301146
 H     4.734637    -1.885638     0.573303
 H     6.965422    -2.765920     0.029277
 H     4.596736     1.090583     1.850211
 H     3.419595     4.844658     0.110610
 H     5.670227     5.737481     0.508648
 H     7.410213     4.309496     1.560148
 H     6.855170     1.985160     2.222596
 O    -1.617254     3.776924     1.212159
 C    -1.812626     3.066374    -1.034386
 C    -1.198733    -3.129479    -0.419737
 C    -1.901248    -3.132081     0.897812
 O    -1.668140    -3.715625    -1.381735
 H     1.355349     4.361358     0.867981
 C    -3.253901    -3.478203     0.920407
 C    -3.942579    -3.527348     2.122802
 C    -3.279548    -3.249083     3.315501
 C    -1.928120    -2.921023     3.302098
 C    -1.240269    -2.858775     2.096550
 H    -3.743700    -3.702786    -0.020300
 H    -4.996852    -3.783913     2.133457
 H    -3.817348    -3.292020     4.257496
 H    -1.407790    -2.715952     4.232047
 H    -0.184112    -2.610992     2.089619
 C    -3.158941     3.428903    -1.106894
 C    -3.826262     3.392942    -2.321961
 C    -3.147613     3.010959    -3.476581
 C    -1.801681     2.664952    -3.413828
 C    -1.135544     2.688608    -2.195080
 H    -3.661154     3.731661    -0.195110
 H    -4.876085     3.662630    -2.371946
 H    -3.668983     2.986651    -4.428439
 H    -1.270306     2.378056    -4.315463
 H    -0.084592     2.423568    -2.145721
   75
Structure 4e E(RCAM-B3LYP)=-2075.52223433 E(TD-HF/TD-DFT)=-2075.44421646  
 B    -0.392474     2.403691    -0.391030
 F    -0.425542     3.387697     0.568352
 F    -0.539988     2.952156    -1.677459
 N    -1.523965     1.373862    -0.145291
 N     0.951824     1.633389    -0.353790
 C    -1.329899     0.001629    -0.100528
 C    -0.066239    -0.577735    -0.349901
 C     1.060739     0.259677    -0.501271
 C    -2.829873     1.644104     0.142352
 C    -3.499894     0.416880     0.349326
 C     2.206452     2.169973    -0.309947
 C     3.145249     1.121801    -0.444746
 C    -2.594049    -0.615267     0.209599
 C     2.464021    -0.065629    -0.624648
 C     3.077994    -1.316897    -1.118173
 C     2.566981     3.573291    -0.195236
 C    -3.469332     2.948094     0.223202
 C     0.044306    -2.050828    -0.451305
 C    -4.568765     3.092871     1.092137
 C    -5.243961     4.296107     1.191176
 C    -4.847440     5.384557     0.416848
 C    -3.770367     5.253302    -0.453491
 C    -3.082616     4.054063    -0.553876
 C     1.818641     4.620280    -0.762568
 C     2.254729     5.930640    -0.647425
 C     3.431329     6.231457     0.031284
 C     4.186803     5.203577     0.592273
 C     3.764677     3.891649     0.474865
 C    -0.496857    -2.689944    -1.569654
 C     0.642154    -2.849901     0.520202
 C     0.717454    -4.226739     0.393230
 C    -0.432155    -4.067206    -1.714207
 C     0.179761    -4.836480    -0.733106
 H    -4.549232     0.314698     0.582464
 H    -0.853181    -4.537808    -2.596128
 H    -0.955235    -2.081575    -2.342208
 H     1.181292    -4.816214     1.174554
Br     1.345027    -2.056390     2.162975
 H     0.236953    -5.915019    -0.836131
 H    -4.867827     2.259572     1.718203
 H    -5.377304     6.328800     0.492190
 H    -6.078030     4.390198     1.878902
 H    -2.262139     3.956756    -1.250637
 H    -3.463170     6.094438    -1.066651
 H     0.920545     4.394645    -1.319742
 H     4.344552     3.097864     0.933166
 H     5.103772     5.428984     1.126870
 H     3.761874     7.261399     0.120690
 H     1.670631     6.726335    -1.098432
 O     2.517939    -1.989694    -1.970722
 C     4.440098    -1.696244    -0.630730
 C    -2.899879    -2.021734     0.580196
 C    -4.148010    -2.648423     0.045423
 O    -2.186146    -2.628720     1.359589
 H     4.213843     1.259521    -0.513411
 C    -4.608181    -3.810813     0.669865
 C    -5.745444    -4.452184     0.204815
 C    -6.428522    -3.944873    -0.898342
 C    -5.968892    -2.797263    -1.534193
 C    -4.832673    -2.148754    -1.064057
 H    -4.050455    -4.190431     1.518623
 H    -6.102000    -5.350381     0.698715
 H    -7.317893    -4.448246    -1.264489
 H    -6.493528    -2.407359    -2.400433
 H    -4.469406    -1.260215    -1.567934
 C     5.198298    -2.553291    -1.432246
 C     6.459954    -2.959798    -1.025891
 C     6.970362    -2.526555     0.195422
 C     6.213651    -1.689778     1.008018
 C     4.953023    -1.272853     0.596961
 H     4.771703    -2.887943    -2.371199
 H     7.047637    -3.617714    -1.658095
 H     7.956422    -2.847708     0.516397
 H     6.602431    -1.366410     1.968242
 H     4.352824    -0.641693     1.242202
   78
Structure 4f E(RCAM-B3LYP)=-2102.08480638 E(TD-HF/TD-DFT)=-2102.00173794 
 B     2.437425    -0.126680     0.292444
 F     3.463293     0.151207    -0.580363
 F     2.935153    -0.585716     1.523987
 N     1.502473    -1.225804    -0.276526
 N     1.576064     1.144770     0.519748
 C     0.120215    -1.197859    -0.139854
 C    -0.561539     0.006326     0.139262
 C     0.198576     1.182365     0.357725
 C     1.859631    -2.428974    -0.812604
 C     0.686178    -3.195334    -1.009344
 C     2.025526     2.418359     0.727599
 C     0.909636     3.288573     0.709122
 C    -0.391781    -2.486603    -0.522249
 C    -0.224870     2.549491     0.456594
 C    -1.563204     3.194693     0.302592
 C     3.395365     2.846529     0.945719
 C     3.201632    -2.909507    -1.094009
 C    -2.036080     0.068639     0.128431
 C     3.370191    -3.789908    -2.180685
 C     4.614341    -4.309636    -2.487532
 C     5.720578    -3.975528    -1.709233
 C     5.565871    -3.121100    -0.622549
 C     4.325323    -2.588459    -0.311700
 C     4.378756     2.033387     1.537801
 C     5.656103     2.524669     1.752842
 C     5.989205     3.824090     1.385887
 C     5.025147     4.643173     0.801542
 C     3.745943     4.164496     0.589101
 C    -2.736756     0.532891     1.244247
 C    -2.765875    -0.321354    -1.001010
 C    -4.147989    -0.244535    -1.008282
 C    -4.122900     0.600936     1.230108
 C    -4.851711     0.218905     0.105613
 H     0.654674    -4.210738    -1.375226
 H    -4.646720     0.957626     2.111701
 H    -2.191622     0.833075     2.132747
 H    -4.692555    -0.543691    -1.898974
 H    -2.242469    -0.671676    -1.883857
 C    -6.352015     0.325929     0.074083
 H     2.516593    -4.035556    -2.802930
 H     6.697339    -4.383974    -1.947548
 H     4.725933    -4.973178    -3.338624
 H     4.209970    -1.953693     0.555220
 H     6.421518    -2.870370    -0.004173
 H     4.125857     1.029886     1.849059
 H     3.010932     4.801942     0.111152
 H     5.276469     5.656356     0.505873
 H     6.993286     4.199472     1.554887
 H     6.399280     1.885406     2.218149
 O    -2.016107     3.860037     1.217144
 C    -2.261876     3.126219    -1.014926
 C    -1.742659    -3.098895    -0.407708
 C    -2.442878    -3.098401     0.911790
 O    -2.214781    -3.692604    -1.363914
 H     0.939952     4.354515     0.877547
 C    -3.788680    -3.468521     0.939475
 C    -4.472027    -3.529450     2.143769
 C    -3.811737    -3.235372     3.333791
 C    -2.468028    -2.879945     3.315005
 C    -1.784949    -2.808930     2.107552
 H    -4.274802    -3.706264     0.000293
 H    -5.519947    -3.810959     2.159142
 H    -4.345220    -3.287928     4.277621
 H    -1.949151    -2.660937     4.242368
 H    -0.734034    -2.540977     2.097272
 C    -3.589552     3.552215    -1.078806
 C    -4.267437     3.543057    -2.288050
 C    -3.618928     3.120862    -3.445713
 C    -2.292192     2.708860    -3.391008
 C    -1.615213     2.708603    -2.178191
 H    -4.065831     3.887500    -0.164671
 H    -5.301093     3.870669    -2.333264
 H    -4.148145     3.118062    -4.393392
 H    -1.783236     2.389521    -4.294438
 H    -0.578247     2.392971    -2.135984
 H    -6.764620     0.458364     1.076452
 H    -6.667731     1.182605    -0.530974
 H    -6.806209    -0.566025    -0.365835
   78
Structure 4g E(RCAM-B3LYP)=-2102.08055368 E(TD-HF/TD-DFT)=-2102.00094901 
 B    -0.094365     2.282895    -0.330093
 F    -0.064977     3.296879     0.598239
 F    -0.171935     2.797107    -1.635221
 N    -1.308772     1.355209    -0.070380
 N     1.183424     1.408303    -0.236601
 C    -1.218900    -0.024364     0.033372
 C    -0.009719    -0.717955    -0.200781
 C     1.182122     0.024823    -0.345600
 C    -2.593237     1.733445     0.194984
 C    -3.352572     0.569946     0.454263
 C     2.475603     1.841235    -0.173914
 C     3.328049     0.716069    -0.251156
 C    -2.522894    -0.529947     0.370679
 C     2.555702    -0.416446    -0.419120
 C     3.079752    -1.730201    -0.861521
 C     2.947923     3.213949    -0.093792
 C    -3.133027     3.083725     0.210178
 C    -0.023179    -2.198412    -0.310823
 C    -4.228993     3.350522     1.053783
 C    -4.811241     4.604351     1.089126
 C    -4.322573     5.623835     0.275245
 C    -3.247533     5.372584    -0.570226
 C    -2.652873     4.121476    -0.607344
 C     2.304569     4.296367    -0.718950
 C     2.843143     5.570160    -0.635021
 C     4.021050     5.798999     0.068218
 C     4.673450     4.734609     0.686288
 C     4.148165     3.458126     0.600987
 C    -0.577390    -2.760434    -1.460317
 C     0.486014    -3.026155     0.701999
 C     0.448258    -4.403566     0.505437
 C    -0.611398    -4.136827    -1.634895
 C    -0.088736    -4.960587    -0.648697
 H    -4.406637     0.555983     0.687728
 H    -1.034813    -4.559164    -2.539955
 H    -0.960240    -2.104564    -2.235670
 H     0.835466    -5.053233     1.284710
 C     0.976180    -2.460352     2.006669
 H    -0.103352    -6.038800    -0.771835
 H    -4.599451     2.571401     1.710378
 H    -4.779485     6.607824     0.300771
 H    -5.644631     4.791902     1.758040
 H    -1.832809     3.931849    -1.285235
 H    -2.868614     6.159608    -1.214030
 H     1.406424     4.124208    -1.294755
 H     4.648427     2.637136     1.102881
 H     5.590880     4.903965     1.240141
 H     4.432558     6.801095     0.132389
 H     2.339031     6.393434    -1.130424
 O     2.543520    -2.330122    -1.778540
 C     4.325685    -2.267422    -0.230093
 C    -2.910107    -1.885953     0.835857
 C    -4.178308    -2.488759     0.328534
 O    -2.240807    -2.461402     1.678332
 H     4.405893     0.764604    -0.293797
 C    -4.698676    -3.587650     1.016710
 C    -5.862261    -4.199487     0.579247
 C    -6.512359    -3.725615    -0.557738
 C    -5.993549    -2.641400    -1.255570
 C    -4.830007    -2.022855    -0.814519
 H    -4.166416    -3.942726     1.891736
 H    -6.265154    -5.048919     1.121059
 H    -7.422611    -4.206255    -0.901974
 H    -6.492983    -2.278609    -2.147843
 H    -4.418985    -1.185152    -1.366162
 C     4.999027    -3.290316    -0.902553
 C     6.146406    -3.848348    -0.361885
 C     6.627843    -3.398376     0.864915
 C     5.956076    -2.391592     1.547899
 C     4.809529    -1.826026     1.002839
 H     4.595524    -3.630515    -1.849366
 H     6.667650    -4.637669    -0.893641
 H     7.524731    -3.837259     1.290379
 H     6.322026    -2.048607     2.510099
 H     4.280658    -1.050789     1.545338
 H     1.426665    -3.240102     2.624062
 H     1.718947    -1.670487     1.868108
 H     0.130983    -2.033963     2.554423
   79
Structure 4h E(RCAM-B3LYP)=-2177.29703791 E(TD-HF/TD-DFT)=-2177.21360515 
 B    -2.588248    -0.100135    -0.318060
 F    -3.629425     0.189876     0.532485
 F    -3.065073    -0.550975    -1.561010
 N    -1.680380    -1.212684     0.269146
 N    -1.705479     1.160293    -0.523873
 C    -0.295415    -1.203552     0.160518
 C     0.408908    -0.007098    -0.097148
 C    -0.332400     1.178860    -0.327058
 C    -2.064865    -2.413701     0.791891
 C    -0.906472    -3.197275     1.007748
 C    -2.132392     2.441084    -0.736651
 C    -1.005810     3.296128    -0.685593
 C     0.190960    -2.501353     0.545277
 C     0.111628     2.539953    -0.407990
 C     1.455425     3.158975    -0.206426
 C    -3.490811     2.888082    -0.986623
 C    -3.418680    -2.877021     1.044121
 C     1.882410     0.033744    -0.062206
 C    -3.621001    -3.759670     2.123226
 C    -4.877964    -4.263726     2.402817
 C    -5.963823    -3.911187     1.604215
 C    -5.775768    -3.054284     0.524747
 C    -4.522130    -2.537340     0.241076
 C    -4.469824     2.089317    -1.604850
 C    -5.735199     2.597538    -1.849484
 C    -6.060533     3.900191    -1.487051
 C    -5.100590     4.705116    -0.876886
 C    -3.833216     4.209343    -0.634529
 C     2.606957     0.493075    -1.162073
 C     2.595442    -0.377723     1.075143
 C     3.973364    -0.333014     1.103658
 C     3.995729     0.536768    -1.148731
 C     4.684953     0.120565    -0.011626
 H    -0.896230    -4.214806     1.368914
 H     4.521721     0.891024    -2.025424
 H     2.078569     0.814407    -2.053221
 H     4.528704    -0.639619     1.982280
 H     2.056440    -0.721453     1.951031
 O     6.034708     0.120157     0.110820
 H    -2.783438    -4.019535     2.761290
 H    -6.950633    -4.307191     1.821189
 H    -5.015499    -4.929344     3.248484
 H    -4.380839    -1.900658    -0.620556
 H    -6.615415    -2.789148    -0.109368
 H    -4.222387     1.083290    -1.912412
 H    -3.102115     4.835917    -0.136608
 H    -5.346033     5.720656    -0.584329
 H    -7.055316     4.288903    -1.679316
 H    -6.474986     1.969010    -2.334434
 O     1.954014     3.819665    -1.100675
 C     2.106907     3.063823     1.133188
 C     1.534811    -3.131722     0.453853
 C     2.265427    -3.127845    -0.849633
 O     1.977567    -3.742224     1.413542
 H    -1.018040     4.363447    -0.847543
 C     3.609669    -3.504475    -0.848471
 C     4.319604    -3.564157    -2.037677
 C     3.687479    -3.262701    -3.241050
 C     2.345448    -2.900030    -3.250823
 C     1.636028    -2.829830    -2.058590
 H     4.074260    -3.747649     0.100121
 H     5.365971    -3.851856    -2.029962
 H     4.241063    -3.315986    -4.173289
 H     1.848326    -2.675351    -4.188724
 H     0.586618    -2.555933    -2.070259
 C     3.442508     3.452938     1.245752
 C     4.079755     3.412263     2.476248
 C     3.382070     2.996342     3.606904
 C     2.046928     2.621765     3.504168
 C     1.410689     2.652284     2.270078
 H     3.957975     3.783995     0.351558
 H     5.120942     3.706408     2.558294
 H     3.879914     2.967687     4.570960
 H     1.499980     2.307119     4.386821
 H     0.367654     2.365367     2.190350
 C     6.804617     0.554994    -0.990384
 H     7.847041     0.468761    -0.684968
 H     6.633959    -0.072437    -1.872624
 H     6.589290     1.598832    -1.246096
   75
Structure 4i E(RCAM-B3LYP)= -2982.03337966 E(TD-HF/TD-DFT)= -2981.95116909 
 B    -2.685818    -0.306097    -0.238559
 F    -3.730628     0.203672     0.495265
 F    -3.149321    -1.167953    -1.246219
 N    -1.713844    -1.115225     0.660552
 N    -1.872243     0.852714    -0.876569
 C    -0.333118    -1.080759     0.514739
 C     0.303422    -0.008879    -0.147347
 C    -0.500132     0.998546    -0.737616
 C    -2.029644    -2.086882     1.565461
 C    -0.829924    -2.700462     1.997763
 C    -2.369491     1.965949    -1.494092
 C    -1.289683     2.839386    -1.765418
 C     0.223954    -2.151966     1.297416
 C    -0.130422     2.273107    -1.282737
 C     1.177176     2.989631    -1.342945
 C    -3.752302     2.239898    -1.839899
 C    -3.354617    -2.498208     1.996508
 C     1.776104     0.107724    -0.169751
 C    -3.498490    -2.973072     3.315015
 C    -4.724613    -3.408452     3.782864
 C    -5.835799    -3.395298     2.942320
 C    -5.704588    -2.946082     1.632353
 C    -4.482668    -2.499443     1.156547
 C    -4.694400     1.235823    -2.128713
 C    -5.987485     1.574123    -2.492575
 C    -6.376901     2.906704    -2.575072
 C    -5.454269     3.913031    -2.295529
 C    -4.159723     3.585896    -1.938712
 C     2.457710     0.202722    -1.387690
 C     2.512346     0.135354     1.020676
 C     3.894220     0.251855     0.991259
 C     3.841399     0.312764    -1.414019
 C     4.562804     0.337565    -0.225811
 H    -0.762929    -3.536370     2.677967
 H     4.355900     0.376551    -2.366865
 H     1.898212     0.179790    -2.316741
 H     4.449493     0.280850     1.922701
 H     1.995314     0.080440     1.972378
 H     5.644035     0.425423    -0.247594
 H    -2.641580    -2.964630     3.979696
 H    -6.798310    -3.738748     3.307317
 H    -4.818572    -3.754810     4.806661
 H    -4.383915    -2.185746     0.127172
 H    -6.563754    -2.949205     0.969724
 H    -4.397405     0.197446    -2.091522
 H    -3.457193     4.375961    -1.699487
 H    -5.750106     4.955318    -2.351161
 H    -7.392937     3.162556    -2.857528
 H    -6.698382     0.786541    -2.719911
 O     1.621065     3.347735    -2.419086
 C     1.856472     3.375567    -0.070901
 C     1.595699    -2.717816     1.381678
 C     2.305465    -3.119573     0.130054
 O     2.085308    -2.953556     2.474213
 H    -1.359976     3.787871    -2.276223
 C     3.662264    -3.434418     0.218887
 C     4.365049    -3.856297    -0.897132
 C     3.694957    -3.977406    -2.109570
 C     2.341962    -3.685966    -2.219300
 C     1.652274    -3.254605    -1.094729
 H     4.150424    -3.342194     1.182071
 H     5.420300    -4.094315    -0.836010
Cl     4.572003    -4.511287    -3.520928
 H     1.837864    -3.799339    -3.171521
 H     0.593407    -3.034874    -1.174340
 C     3.165182     3.854232    -0.141784
 C     3.830503     4.261592     1.002523
 C     3.169606     4.200386     2.224489
 C     1.861697     3.742579     2.317328
 C     1.210539     3.328305     1.164107
 H     3.646212     3.898933    -1.111888
 H     4.849478     4.626985     0.956475
Cl     3.999674     4.714001     3.670955
 H     1.363735     3.714743     3.279093
 H     0.187208     2.974916     1.227688
   75
Structure 4j E(RCAM-B3LYP)=-3441.65990951 E(TD-HF/TD-DFT)=-3441.57820859 
 B    -2.968313    -0.240818    -0.249170
 F    -4.001178     0.297514     0.480628
 F    -3.450885    -1.081672    -1.265070
 N    -2.028307    -1.085516     0.652130
 N    -2.113979     0.895625    -0.875299
 C    -0.646632    -1.091936     0.517610
 C     0.027189    -0.037020    -0.134762
 C    -0.739007     0.996927    -0.728207
 C    -2.380233    -2.052185     1.549344
 C    -1.202630    -2.703542     1.988076
 C    -2.571746     2.027423    -1.489529
 C    -1.462741     2.867149    -1.750989
 C    -0.127624    -2.182688     1.299100
 C    -0.325163     2.261049    -1.265720
 C     1.009552     2.927434    -1.319446
 C    -3.942893     2.347371    -1.841327
 C    -3.720141    -2.425373     1.967869
 C     1.502458     0.036265    -0.139225
 C    -3.888357    -2.904148     3.282217
 C    -5.130836    -3.303886     3.738268
 C    -6.234807    -3.250569     2.889709
 C    -6.080129    -2.797333     1.583664
 C    -4.841468    -2.385988     1.119681
 C    -4.914759     1.375346    -2.141383
 C    -6.194213     1.756773    -2.510464
 C    -6.540353     3.101632    -2.587087
 C    -5.587837     4.076574    -2.296452
 C    -4.306467     3.706356    -1.934516
 C     2.205261     0.108332    -1.346182
 C     2.225609     0.046994     1.059127
 C     3.609216     0.125190     1.056079
 C     3.590416     0.180877    -1.361756
 C     4.281974     0.188991    -0.157891
 H    -1.166185    -3.544572     2.664294
 H     4.130226     0.228139    -2.299797
 H     1.662530     0.099364    -2.284990
 H     4.163281     0.143035     1.986823
 H     1.699103     0.007846     2.006074
Cl     6.024005     0.285539    -0.168804
 H    -3.036643    -2.926744     3.953193
 H    -7.210194    -3.566197     3.245485
 H    -5.243246    -3.653709     4.758990
 H    -4.725361    -2.069229     0.093077
 H    -6.934068    -2.769566     0.914923
 H    -4.651083     0.327852    -2.109065
 H    -3.580493     4.472243    -1.686805
 H    -5.850124     5.128003    -2.347604
 H    -7.546038     3.391388    -2.873765
 H    -6.928529     0.993704    -2.746667
 O     1.479702     3.253350    -2.394514
 C     1.692425     3.292045    -0.043651
 C     1.229578    -2.782078     1.389326
 C     1.936556    -3.189711     0.138586
 O     1.710462    -3.028214     2.483310
 H    -1.500204     3.819663    -2.257782
 C     3.293759    -3.504250     0.223994
 C     3.994792    -3.921482    -0.895116
 C     3.321521    -4.041405    -2.106067
 C     1.967336    -3.752324    -2.211528
 C     1.280022    -3.323010    -1.084863
 H     3.785425    -3.413368     1.185588
 H     5.051178    -4.154899    -0.837317
Cl     4.194706    -4.570259    -3.520807
 H     1.460949    -3.865798    -3.162547
 H     0.220691    -3.103934    -1.161131
 C     3.025827     3.699625    -0.101653
 C     3.699875     4.074223     1.048891
 C     3.022361     4.055055     2.263350
 C     1.690014     3.670001     2.342634
 C     1.030517     3.285313     1.184008
 H     3.520849     3.713449    -1.065716
 H     4.738641     4.379911     1.012993
Cl     3.861613     4.528399     3.717345
 H     1.180330     3.674792     3.298655
 H    -0.011053     2.987622     1.236936
   75
Structure 4k E(RCAM-B3LYP)= -2547.89828013 E(TD-HF/TD-DFT)= -2547.81677416 
 B    -3.333234    -0.372678    -0.170181
 F    -4.383343     0.343236     0.353867
 F    -3.791851    -1.498241    -0.874502
 N    -2.383976    -0.875104     0.950122
 N    -2.496845     0.529736    -1.118162
 C    -1.001707    -0.896151     0.824252
 C    -0.343228    -0.083602    -0.123915
 C    -1.124972     0.698488    -1.010260
 C    -2.723650    -1.522062     2.103399
 C    -1.536689    -1.981660     2.723317
 C    -2.972027     1.403832    -2.055535
 C    -1.876956     2.141323    -2.566733
 C    -0.467125    -1.679640     1.906246
 C    -0.731131     1.739554    -1.915757
 C     0.591766     2.380110    -2.174393
 C    -4.347014     1.571009    -2.488920
 C    -4.059195    -1.773403     2.616254
 C     1.130452     0.013474    -0.150307
 C    -4.227172    -1.826096     4.014493
 C    -5.465444    -2.089419     4.571101
 C    -6.564929    -2.322103     3.746595
 C    -6.409989    -2.291325     2.364119
 C    -5.175747    -2.019199     1.796319
 C    -5.299860     0.535600    -2.466125
 C    -6.584583     0.757494    -2.935151
 C    -6.954888     2.003501    -3.430891
 C    -6.021364     3.038346    -3.463320
 C    -4.734829     2.824856    -3.004876
 C     1.840053    -0.283858    -1.318565
 C     1.845026     0.414278     0.984905
 C     3.227313     0.514833     0.958422
 C     3.224104    -0.193093    -1.355020
 C     3.907391     0.206786    -0.213887
 H    -1.488687    -2.569891     3.627721
 H     3.769558    -0.433395    -2.259827
 H     1.303861    -0.598472    -2.207336
 H     3.774562     0.835945     1.836711
 H     1.312587     0.664480     1.895812
Cl     5.646309     0.329162    -0.253311
 H    -3.379423    -1.624087     4.660253
 H    -7.536851    -2.531337     4.181946
 H    -5.578241    -2.109145     5.650053
 H    -5.058582    -2.032783     0.722046
 H    -7.260113    -2.487901     1.718972
 H    -5.017209    -0.443573    -2.106412
 H    -4.023957     3.643349    -3.012019
 H    -6.302590     4.015227    -3.842653
 H    -7.964499     2.169425    -3.792923
 H    -7.303981    -0.054810    -2.918169
 O     1.062724     2.366871    -3.297338
 C     1.262328     3.133519    -1.073201
 C     0.900910    -2.192836     2.177236
 C     1.624280    -2.950517     1.111459
 O     1.381002    -2.080807     3.293269
 H    -1.928819     2.887098    -3.345819
 C     2.988357    -3.188542     1.286762
 C     3.706260    -3.914912     0.349209
 C     3.037552    -4.418163    -0.759033
 C     1.679076    -4.214219    -0.949055
 C     0.975912    -3.473127    -0.007609
 H     3.472996    -2.791713     2.171526
 H     4.767673    -4.089908     0.476537
Br     4.034918    -5.444410    -2.082443
 H     1.176514    -4.628311    -1.814722
 H    -0.088455    -3.315278    -0.144283
 C     2.589901     3.523503    -1.254341
 C     3.253212     4.247099    -0.275095
 C     2.564996     4.591484     0.881011
 C     1.239488     4.233451     1.078984
 C     0.592321     3.497536     0.094713
 H     3.090179     3.245784    -2.175077
 H     4.287668     4.540487    -0.406483
Br     3.485737     5.610808     2.263444
 H     0.720697     4.524896     1.984174
 H    -0.445413     3.214839     0.235842
   75
Structure 4l E(RCAM-B3LYP)= -2101.01759147 E(TD-HF/TD-DFT)=-2100.93619122 
 B    -3.590631    -0.325839    -0.181327
 F    -4.631191     0.408902     0.335553
 F    -4.064449    -1.443690    -0.887762
 N    -2.657388    -0.843954     0.945370
 N    -2.732459     0.560960    -1.124710
 C    -1.274952    -0.888975     0.828494
 C    -0.596553    -0.089109    -0.116281
 C    -1.358473     0.705385    -1.008632
 C    -3.015518    -1.483577     2.097148
 C    -1.840575    -1.962837     2.725248
 C    -3.186231     1.442366    -2.065776
 C    -2.075039     2.159765    -2.571007
 C    -0.760851    -1.680170     1.914787
 C    -0.940617     1.738260    -1.912773
 C     0.395606     2.354374    -2.163003
 C    -4.555290     1.633532    -2.507778
 C    -4.358413    -1.711183     2.601672
 C     0.879073    -0.017496    -0.132764
 C    -4.536156    -1.759695     3.998873
 C    -5.782350    -2.000840     4.547754
 C    -6.880452    -2.215041     3.716406
 C    -6.716222    -2.188250     2.334916
 C    -5.473840    -1.938214     1.774795
 C    -5.526442     0.615158    -2.490111
 C    -6.804105     0.859369    -2.967229
 C    -7.149184     2.111337    -3.466154
 C    -6.197293     3.129471    -3.493606
 C    -4.917593     2.893620    -3.027099
 C     1.590611    -0.331437    -1.295213
 C     1.591606     0.375110     1.006330
 C     2.976565     0.452282     0.989783
 C     2.977271    -0.264947    -1.322912
 C     3.652811     0.127565    -0.177463
 H    -1.808587    -2.550795     3.630542
 H     3.521065    -0.518739    -2.224642
 H     1.055149    -0.640015    -2.186579
 H     3.519429     0.767567     1.872491
 H     1.057087     0.637600     1.912595
Br     5.598931     0.231119    -0.208480
 H    -3.689152    -1.571939     4.649888
 H    -7.858626    -2.406896     4.145715
 H    -5.902362    -2.017617     5.625973
 H    -5.350085    -1.954864     0.701306
 H    -7.565525    -2.370570     1.684528
 H    -5.263363    -0.368577    -2.128005
 H    -4.192300     3.699388    -3.030493
 H    -6.458839     4.110845    -3.875401
 H    -8.153438     2.294812    -3.834551
 H    -7.537874     0.059956    -2.954134
 O     0.875822     2.328051    -3.281734
 C     1.070181     3.098681    -1.058255
 C     0.596919    -2.216116     2.193781
 C     1.311770    -2.987676     1.132391
 O     1.074005    -2.109096     3.311534
 H    -2.108978     2.905584    -3.351040
 C     2.672219    -3.243564     1.310501
 C     3.381711    -3.981963     0.375933
 C     2.707806    -4.479618    -0.731655
 C     1.352357    -4.258225    -0.924190
 C     0.657926    -3.504793     0.013874
 H     3.161300    -2.850267     2.194380
 H     4.440746    -4.169644     0.504807
Br     3.693057    -5.522756    -2.050840
 H     0.845508    -4.668323    -1.789262
 H    -0.404028    -3.332995    -0.124812
 C     2.407433     3.460164    -1.226715
 C     3.075602     4.172728    -0.242695
 C     2.382599     4.535629     0.904825
 C     1.047749     4.206321     1.089937
 C     0.395677     3.480561     0.101430
 H     2.911927     3.168196    -2.140689
 H     4.117714     4.442487    -0.363625
Br     3.309921     5.539832     2.293832
 H     0.525750     4.511866     1.988613
 H    -0.649148     3.220008     0.232557
   78
Structure 4m E(RCAM-B3LYP)= -2127.57063858  E(TD-HF/TD-DFT)= -2127.49150499 
 B     0.067321    -3.035735    -0.324903
 F    -0.069861    -4.039155     0.604814
 F     0.254269    -3.564591    -1.612737
 N     1.272639    -2.130337     0.038049
 N    -1.194358    -2.133153    -0.358392
 C     1.204132    -0.748596     0.117333
 C     0.037589    -0.032528    -0.235040
 C    -1.151522    -0.752380    -0.482274
 C     2.519088    -2.532769     0.423586
 C     3.277879    -1.382381     0.738177
 C    -2.496418    -2.538056    -0.410729
 C    -3.313094    -1.396084    -0.578811
 C     2.483094    -0.265996     0.566824
 C    -2.502208    -0.282374    -0.687411
 C    -2.950046     1.035406    -1.191582
 C    -3.003630    -3.899523    -0.360440
 C     3.023876    -3.894202     0.503670
 C     0.092649     1.445926    -0.357328
 C     4.032776    -4.173468     1.446680
 C     4.579856    -5.439649     1.549296
 C     4.142891    -6.459023     0.705603
 C     3.154808    -6.195588    -0.237325
 C     2.594945    -4.932026    -0.342431
 C    -2.327118    -5.002376    -0.911457
 C    -2.898266    -6.264156    -0.865068
 C    -4.141460    -6.460311    -0.272166
 C    -4.826505    -5.375308     0.271390
 C    -4.268743    -4.110526     0.221839
 C     0.760530     1.983787    -1.457394
 C    -0.489224     2.295122     0.597271
 C    -0.404416     3.669703     0.392511
 C     0.839644     3.357643    -1.640730
 C     0.247383     4.203017    -0.713221
 H     4.305579    -1.389184     1.069826
 H     1.351671     3.761466    -2.507831
 H     1.197200     1.311699    -2.189497
 H    -0.847004     4.335888     1.127314
 C    -1.108622     1.753897     1.857112
 H     0.296141     5.279389    -0.844448
 H     4.360545    -3.394016     2.125483
 H     4.572728    -7.452546     0.783680
 H     5.344711    -5.636929     2.293252
 H     1.844666    -4.733175    -1.094612
 H     2.817853    -6.982824    -0.903993
 H    -1.375857    -4.855317    -1.402978
 H    -4.796425    -3.273457     0.666141
 H    -5.794982    -5.519642     0.738888
 H    -4.578389    -7.453157    -0.236283
 H    -2.367991    -7.103712    -1.302720
 O    -2.320520     1.615460    -2.060818
 C    -4.235396     1.610989    -0.682907
 C     2.853642     1.086740     1.049309
 C     4.176863     1.656950     0.654028
 O     2.124804     1.693845     1.816729
 H    -4.383066    -1.423880    -0.723108
 C     4.646217     2.764530     1.364015
 C     5.855618     3.355770     1.035907
 C     6.589408     2.832350    -0.021355
 C     6.142164     1.743274    -0.753342
 C     4.929911     1.157201    -0.408935
 H     4.038896     3.150462     2.174889
 H     6.224392     4.211032     1.589189
Br     8.291438     3.656581    -0.492695
 H     6.726142     1.360336    -1.581412
 H     4.564762     0.312961    -0.982412
 C    -4.811007     2.649223    -1.419041
 C    -5.987301     3.250168    -0.999881
 C    -6.579997     2.809115     0.176385
 C    -6.024339     1.792111     0.936945
 C    -4.848177     1.194211     0.499520
 H    -4.310910     2.973936    -2.324445
 H    -6.437670     4.050472    -1.574630
Br    -8.233284     3.648237     0.778358
 H    -6.496803     1.474179     1.858442
 H    -4.399982     0.408036     1.096162
 H    -1.605845     2.547432     2.418755
 H    -1.844060     0.969647     1.658986
 H    -0.325018     1.325773     2.488911
   75
Structure 4n E(RCAM-B3LYP)=-2261.28686713 E(TD-HF/TD-DFT)=-2261.20436590 
 B    -2.476727    -0.230355    -0.276235
 F    -3.514940     0.140414     0.545565
 F    -2.951999    -0.882552    -1.426309
 N    -1.509779    -1.202380     0.449778
 N    -1.654945     1.020826    -0.688297
 C    -0.128650    -1.152466     0.308118
 C     0.515635     0.018343    -0.146870
 C    -0.280343     1.125504    -0.534196
 C    -1.832044    -2.323652     1.157629
 C    -0.636438    -3.016926     1.462954
 C    -2.143899     2.235202    -1.080129
 C    -1.056415     3.134517    -1.188512
 C     0.420760    -2.355146     0.875062
 C     0.099616     2.476531    -0.831340
 C     1.416650     3.178264    -0.768707
 C    -3.525476     2.581881    -1.358888
 C    -3.159506    -2.798039     1.508924
 C     1.989148     0.124530    -0.155887
 C    -3.304446    -3.511326     2.715096
 C    -4.533140    -4.017173     3.097663
 C    -5.646334    -3.837150     2.279295
 C    -5.514342    -3.150435     1.076801
 C    -4.289730    -2.632154     0.688498
 C    -4.478867     1.658887    -1.826093
 C    -5.770375     2.071131    -2.110755
 C    -6.147208     3.398581    -1.937276
 C    -5.213283     4.325734    -1.478799
 C    -3.920253     3.925734    -1.198825
 C     2.666064     0.439301    -1.338862
 C     2.730875    -0.075607     1.014338
 C     4.113530     0.033281     0.998611
 C     4.050387     0.542442    -1.352441
 C     4.777388     0.339679    -0.184947
 H    -0.575400    -3.965686     1.974883
 H     4.560993     0.780476    -2.279482
 H     2.102049     0.595361    -2.252180
 H     4.673383    -0.117500     1.915488
 H     2.217697    -0.303877     1.941982
 H     5.859234     0.422096    -0.196397
 H    -2.445870    -3.634974     3.366037
 H    -6.610909    -4.235331     2.577093
 H    -4.627455    -4.549242     4.038416
 H    -4.190819    -2.131010    -0.263784
 H    -6.375154    -3.021674     0.428933
 H    -4.191764     0.629678    -1.987832
 H    -3.208755     4.650117    -0.819288
 H    -5.499077     5.362324    -1.334452
 H    -7.162098     3.712048    -2.159396
 H    -6.490068     1.346885    -2.478044
 O     1.863251     3.709365    -1.770183
 C     2.099098     3.327292     0.547589
 C     1.790156    -2.936214     0.851281
 C     2.488259    -3.119184    -0.453767
 O     2.282214    -3.356479     1.886252
 H    -1.120045     4.163089    -1.510264
 C     3.840776    -3.469293    -0.429252
 C     4.534402    -3.695271    -1.605669
 C     3.851868    -3.579544    -2.807152
 C     2.508648    -3.249346    -2.868056
 C     1.829644    -3.017406    -1.680463
 H     4.329385    -3.560531     0.533742
 H     5.585035    -3.960607    -1.612058
 F     4.515947    -3.799615    -3.950650
 H     2.016927    -3.183132    -3.831252
 H     0.774992    -2.767513    -1.711481
 C     3.408896     3.812976     0.559054
 C     4.079971     4.004795     1.754672
 C     3.416934     3.715669     2.937751
 C     2.114099     3.246453     2.963426
 C     1.458273     3.051427     1.756670
 H     3.882536     4.034489    -0.390145
 H     5.098286     4.373624     1.790200
 F     4.059409     3.901006     4.099250
 H     1.636427     3.045913     3.915045
 H     0.435730     2.690334     1.756509
