69
C9 Ground state
N   1.066824   1.736566   9.976769
N   1.103137   0.373517  11.932180
C   2.035435   2.161107  10.872262
H   3.561048   3.776681  10.870468
C   1.165280   2.530692   8.868663
C   0.430068   2.511298   7.669184
C   2.483586   4.465088   8.089848
C   2.209257   3.505270   9.091598
C  -0.002734   0.303325  14.130910
C   0.783700  -2.379223  14.448869
H   1.095811  -3.413649  14.586459
C   2.755784   3.248384  10.373300
C  -0.418825   1.769613  14.040012
H  -0.276571   2.105909  13.005671
C   1.990028   1.342195  12.020784
C   1.161382  -1.704320  13.281557
C   0.743248  -0.363718  13.128109
C   0.032042  -1.752642  15.438191
H  -0.251985  -2.298152  16.337672
C  -0.345249  -0.424269  15.279079
H  -0.924935   0.065630  16.061052
C   3.555329  -2.203918  12.689372
H   3.823974  -1.142474  12.784833
H   4.218697  -2.655037  11.937404
H   3.753659  -2.688419  13.657349
C  -1.904814   1.986500  14.373042
H  -2.169124   3.042035  14.218126
H  -2.125872   1.743487  15.422373
H  -2.549717   1.373513  13.730524
C   0.458016   2.649102  14.955970
H   0.175002   3.706601  14.853617
H   1.528134   2.559196  14.722160
H   0.326977   2.363208  16.010113
C   2.079597  -2.384963  12.277391
H   1.945046  -1.887057  11.311378
C   1.762013  -3.872834  12.066233
H   2.372105  -4.267383  11.242427
H   0.705923  -4.026239  11.808263
H   1.988899  -4.474383  12.958605
H   2.583667   1.489943  12.921806
B   0.326738   0.441111  10.453930
C  -1.257845   0.629647  10.698842
C  -1.927444   1.816422  10.350477
C  -2.043862  -0.404717  11.246598
C  -3.309347   1.959277  10.513147
C  -3.423791  -0.270790  11.417957
C  -4.065036   0.913230  11.044818
H  -1.360867   2.652130   9.937162
H  -1.569795  -1.339907  11.548392
H  -3.794654   2.891977  10.223840
H  -3.999307  -1.093725  11.842772
H  -5.142792   1.019921  11.171676
C   0.749292  -0.792241   9.472568
C   2.083266  -0.904893   9.026526
C  -0.164294  -1.733233   8.968276
C   2.489845  -1.912312   8.151107
C   0.231053  -2.746488   8.087077
C   1.560877  -2.844208   7.678475
H   2.827643  -0.181897   9.367770
H  -1.214230  -1.669790   9.254226
H   3.530157  -1.964740   7.828240
H  -0.508149  -3.455825   7.713315
H   1.870434  -3.629829   6.988484
C   1.747743   4.437077   6.919854
C   0.732774   3.466450   6.713069
H   3.263977   5.210629   8.240995
H   1.946584   5.169048   6.137936
H   0.180355   3.472424   5.774096
H  -0.345896   1.766351   7.503931
69
C9 Singlet state
N   1.071029   1.726937  10.044215
N   1.144541   0.317797  11.947774
C   2.053387   2.139546  10.901502
H   3.558969   3.809530  10.789396
C   1.114112   2.522089   8.890551
C   0.339738   2.476929   7.751053
C   2.369020   4.457067   8.058496
C   2.148224   3.503174   9.069055
C   0.128708   0.452608  14.196401
C   0.556405  -2.301655  14.552911
H   0.720939  -3.368016  14.700857
C   2.744444   3.260978  10.329885
C  -0.185803   1.940151  14.059975
H   0.031651   2.242443  13.029036
C   2.082184   1.321212  12.039847
C   0.944274  -1.712299  13.344731
C   0.724363  -0.321714  13.165065
C  -0.016067  -1.551319  15.576469
H  -0.303165  -2.028909  16.512961
C  -0.221314  -0.188738  15.392226
H  -0.684986   0.394666  16.188423
C   3.200174  -2.408423  12.475778
H   3.519654  -1.358963  12.425509
H   3.727585  -2.964367  11.687107
H   3.511833  -2.813024  13.450767
C  -1.676088   2.235282  14.311547
H  -1.881763   3.301778  14.138709
H  -1.963302   2.006144  15.347958
H  -2.315871   1.647873  13.639943
C   0.690783   2.793395  14.997746
H   0.470827   3.862227  14.860493
H   1.762512   2.638064  14.811655
H   0.497156   2.543400  16.051389
C   1.673634  -2.540070  12.297378
H   1.427374  -2.122487  11.314549
C   1.267219  -4.020745  12.277951
H   1.721919  -4.516675  11.409691
H   0.177939  -4.143550  12.207521
H   1.612365  -4.555727  13.174853
H   2.704346   1.446441  12.918445
B   0.395222   0.399768  10.526983
C  -1.212549   0.481979  10.707062
C  -1.949052   1.652100  10.455828
C  -1.931078  -0.646176  11.145024
C  -3.337765   1.694252  10.621366
C  -3.316420  -0.611269  11.322204
C  -4.027712   0.561462  11.055647
H  -1.434841   2.555800  10.125659
H  -1.400220  -1.578082  11.346317
H  -3.878982   2.618206  10.414500
H  -3.840983  -1.503679  11.664735
H  -5.109710   0.591113  11.187372
C   0.875191  -0.733267   9.422569
C   2.250037  -0.952141   9.201301
C  -0.027213  -1.442664   8.613339
C   2.703371  -1.869277   8.253039
C   0.418791  -2.363506   7.658358
C   1.785051  -2.581933   7.475676
H   2.984394  -0.403703   9.795065
H  -1.099168  -1.283814   8.735444
H   3.773959  -2.022354   8.112805
H  -0.306897  -2.909696   7.054757
H   2.133831  -3.294175   6.727332
C   1.578781   4.412746   6.894383
C   0.589416   3.447512   6.739681
H   3.139219   5.218370   8.175464
H   1.745940   5.144637   6.105628
H  -0.009449   3.426004   5.830932
H  -0.432898   1.721727   7.623510
69
C9 TD-DFT optimized geometry (Singlet)
N   1.103701   1.760939  10.027853
N   1.229851   0.398725  11.949205
C   2.145139   2.237518  10.848424
H   3.579199   3.910146  10.673728
C   1.071318   2.556544   8.841566
C   0.254073   2.457476   7.714867
C   2.259599   4.482578   7.950701
C   2.083018   3.558698   8.973295
C   0.086656   0.400021  14.171855
C   0.788207  -2.304285  14.552888
H   1.067168  -3.351061  14.708647
C   2.751150   3.323805  10.268265
C  -0.310484   1.880693  14.009239
H  -0.040375   2.190915  12.988664
C   2.241733   1.356050  12.043008
C   1.184829  -1.660106  13.368042
C   0.820582  -0.301706  13.174883
C   0.060833  -1.627147  15.534090
H  -0.236872  -2.143415  16.452944
C  -0.278406  -0.284962  15.343291
H  -0.842639   0.245618  16.116409
C   3.405580  -2.828196  12.947665
H   3.946808  -1.944873  13.310005
H   4.021401  -3.325072  12.186787
H   3.270289  -3.520459  13.788268
C  -1.838960   2.082791  14.178058
H  -2.097901   3.132461  13.988670
H  -2.160451   1.828732  15.195531
H  -2.390602   1.454817  13.467805
C   0.468592   2.775109  15.011884
H   0.202039   3.829385  14.861837
H   1.551976   2.668030  14.874453
H   0.224069   2.501081  16.045901
C   2.038110  -2.420103  12.337570
H   2.227892  -1.734399  11.498955
C   1.291570  -3.660051  11.781022
H   1.914282  -4.164492  11.031072
H   0.351556  -3.360015  11.301026
H   1.063438  -4.375986  12.580702
H   2.655321   1.658775  13.006636
B   0.447281   0.433943  10.565212
C  -1.148326   0.538179  10.766542
C  -1.898265   1.687617  10.442892
C  -1.862653  -0.560451  11.295793
C  -3.287164   1.739604  10.624649
C  -3.249178  -0.516730  11.488035
C  -3.970118   0.635446  11.147652
H  -1.391352   2.570581  10.040902
H  -1.321059  -1.472963  11.568330
H  -3.838266   2.648766  10.360335
H  -3.770618  -1.386562  11.902336
H  -5.054996   0.672387  11.291811
C   0.915811  -0.712016   9.505743
C   2.287760  -0.882100   9.203840
C   0.001611  -1.522627   8.801481
C   2.727219  -1.830931   8.273032
C   0.431080  -2.476041   7.868242
C   1.796995  -2.635474   7.601408
H   3.030811  -0.255758   9.711422
H  -1.070964  -1.409231   8.992033
H   3.797346  -1.941469   8.066201
H  -0.303962  -3.097482   7.344767
H   2.134403  -3.378230   6.870510
C   1.422119   4.397876   6.793073
C   0.449248   3.413539   6.676517
H   3.024660   5.266127   8.014406
H   1.560437   5.126209   5.985999
H  -0.178532   3.362504   5.780887
H  -0.507345   1.671992   7.629418
51
C10 Ground state
N   1.101684   1.881841   9.783163
N   1.076885   0.633312  11.800457
C   1.966081   2.423669  10.721692
H   3.369722   4.148645  10.733850
C   1.207990   2.635545   8.650427
C   0.549788   2.514148   7.412840
C   2.443225   4.620052   7.856671
C   2.165507   3.693769   8.889310
C   0.775384   0.315384  14.213713
C   0.310130  -2.402450  13.804620
H   0.129156  -3.463574  13.637997
C   2.640338   3.538706  10.213637
H   0.901705   1.386067  14.370251
C   1.904779   1.658823  11.900952
C   0.550274  -1.573173  12.710525
C   0.799383  -0.208470  12.910437
C   0.309972  -1.886726  15.102314
H   0.120437  -2.539879  15.953253
C   0.539556  -0.523005  15.300854
H   0.514779  -0.103449  16.305787
H   0.576839  -1.977592  11.701419
H   2.472929   1.854079  12.808284
B   0.368090   0.600261  10.310162
C  -1.223810   0.822294  10.494458
C  -1.795139   2.105911  10.418307
C  -2.098003  -0.245215  10.778068
C  -3.164291   2.316708  10.605855
C  -3.466861  -0.045771  10.972110
C  -4.007039   1.239481  10.885036
H  -1.158266   2.964570  10.200054
H  -1.704799  -1.260524  10.841844
H  -3.572133   3.325497  10.533232
H  -4.113388  -0.896450  11.189818
H  -5.075660   1.399057  11.032315
C   0.833364  -0.710334   9.472961
C   2.144059  -1.215256   9.574394
C  -0.016968  -1.334853   8.543557
C   2.580387  -2.297104   8.807764
C   0.410165  -2.416696   7.766223
C   1.710091  -2.906160   7.899261
H   2.845775  -0.754929  10.273337
H  -1.038237  -0.970393   8.425656
H   3.601139  -2.664871   8.916703
H  -0.276667  -2.877487   7.055585
H   2.045152  -3.752188   7.298610
C   1.789462   4.485363   6.646677
C   0.851648   3.441044   6.429660
H   3.162407   5.423021   8.016647
H   1.992692   5.188860   5.840188
H   0.357568   3.369316   5.461328
H  -0.168875   1.715719   7.240280
51
C10 Singlet state
N   1.086617   1.880454   9.818300
N   1.065943   0.667690  11.853190
C   1.937049   2.443956  10.719785
H   3.315800   4.223185  10.617272
C   1.149781   2.611407   8.628785
C   0.471181   2.448053   7.437789
C   2.341408   4.580809   7.754466
C   2.094042   3.683776   8.815245
C   1.291107   0.136877  14.238486
C  -0.128645  -2.229609  13.816122
H  -0.680271  -3.153269  13.644662
C   2.590161   3.581305  10.130518
H   1.816990   1.068422  14.432136
C   1.920251   1.748087  11.934144
C   0.106524  -1.375277  12.748293
C   0.826462  -0.169141  12.931422
C   0.336908  -1.919476  15.100560
H   0.147318  -2.592665  15.935347
C   1.044695  -0.727852  15.297279
H   1.400712  -0.463304  16.292893
H  -0.243726  -1.636247  11.754870
H   2.515341   1.974866  12.807358
B   0.385594   0.599007  10.396698
C  -1.228429   0.813211  10.496332
C  -1.750209   2.086003  10.794966
C  -2.153974  -0.233144  10.343344
C  -3.122508   2.306472  10.930068
C  -3.530281  -0.024478  10.476210
C  -4.020836   1.248981  10.768167
H  -1.069375   2.929130  10.925805
H  -1.799691  -1.237986  10.109100
H  -3.491132   3.306725  11.160055
H  -4.218983  -0.860553  10.350599
H  -5.093447   1.416369  10.870077
C   0.882230  -0.700836   9.542118
C   2.042914  -1.413051   9.895554
C   0.218513  -1.104586   8.369187
C   2.504502  -2.490065   9.134424
C   0.673897  -2.177785   7.598665
C   1.820296  -2.878031   7.980935
H   2.596173  -1.128860  10.791711
H  -0.685321  -0.580536   8.055900
H   3.402839  -3.025298   9.443481
H   0.129545  -2.469544   6.699939
H   2.178293  -3.716822   7.383395
C   1.657712   4.406088   6.545947
C   0.740575   3.363598   6.389985
H   3.052712   5.396408   7.878590
H   1.840188   5.090271   5.718928
H   0.216799   3.245988   5.442753
H  -0.248028   1.644424   7.302459
51
C10 TD-DFT optimized geometry (Singlet)
N   1.081747   1.888136   9.822237
N   1.078231   0.712537  11.875731
C   1.966941   2.524198  10.716665
H   3.293027   4.285826  10.557867
C   1.116013   2.595062   8.584637
C   0.414495   2.372223   7.397960
C   2.264631   4.535432   7.668332
C   2.042073   3.675922   8.736318
C   1.216702   0.148642  14.296894
C  -0.132655  -2.259226  13.802240
H  -0.658084  -3.200072  13.606008
C   2.566681   3.601272  10.113271
H   1.719277   1.095805  14.505319
C   1.915894   1.812520  12.007538
C   0.126672  -1.389430  12.744220
C   0.811297  -0.166433  12.971781
C   0.275600  -1.943039  15.107723
H   0.068255  -2.629683  15.934002
C   0.948232  -0.734804  15.342324
H   1.262312  -0.472550  16.358511
H  -0.180601  -1.647962  11.728598
H   2.591945   1.962214  12.846004
B   0.396216   0.608573  10.436626
C  -1.204430   0.822139  10.527697
C  -1.731295   2.098722  10.826630
C  -2.132753  -0.227015  10.365777
C  -3.108172   2.320727  10.950679
C  -3.512733  -0.017576  10.491669
C  -4.007038   1.259821  10.782341
H  -1.047164   2.942989  10.968594
H  -1.773937  -1.235595  10.135514
H  -3.482382   3.324157  11.181352
H  -4.205586  -0.856318  10.362616
H  -5.085078   1.427153  10.878969
C   0.922137  -0.662443   9.580566
C   2.120946  -1.326562   9.920498
C   0.253607  -1.105379   8.418800
C   2.612533  -2.396038   9.161053
C   0.738333  -2.170998   7.649857
C   1.921205  -2.823509   8.020217
H   2.677931  -1.004871  10.807285
H  -0.674878  -0.613921   8.109810
H   3.540910  -2.896095   9.458248
H   0.190807  -2.495236   6.758055
H   2.303326  -3.657679   7.422103
C   1.555877   4.312665   6.443448
C   0.656569   3.263187   6.312273
H   2.966908   5.374572   7.747164
H   1.732058   4.989841   5.599970
H   0.122111   3.109878   5.369020
H  -0.296309   1.542816   7.301528
90
C11 Ground state
N  -0.091130   0.488301  18.123132
N  -1.896630   0.427155  16.584319
C  -1.928466   1.580347  17.353897
C   2.034171  -0.633793  13.385510
H   2.681226  -0.662010  12.508404
C  -2.998930   2.407043  16.993709
H  -3.256267   3.363414  17.433805
C   0.357615  -0.564720  15.677741
C  -2.941742   0.494095  15.709669
C  -3.357228  -0.412905  14.717690
C  -3.661419   1.728130  15.944755
C  -4.800682   2.024680  15.159870
C   0.395285  -1.684038  14.826570
H  -0.230004  -2.548577  15.053551
C   2.109093  -0.481681  18.542939
H   2.147897  -0.811917  17.508335
C   2.010469   0.495132  14.208757
H   2.639133   1.354851  13.975323
C  -1.118459  -1.902037  17.586788
C   1.179736   0.524438  15.330614
H   1.178378   1.421238  15.953788
C   0.989318   0.230655  18.997923
C   0.974208   0.691646  20.325628
H   0.090144   1.189254  20.720703
C  -0.851895   1.565292  18.255515
H  -0.630335   2.343054  18.982867
C   1.218044  -1.722485  13.696229
H   1.221508  -2.607076  13.058583
C  -2.420126  -2.090604  18.087517
H  -3.149550  -1.283574  18.001832
C  -0.607015  -4.185389  18.320890
H   0.110832  -5.002003  18.405042
C  -1.907436  -4.345144  18.804806
H  -2.211213  -5.284030  19.268652
C  -2.814763  -3.290915  18.684992
H  -3.834318  -3.402546  19.055350
C  -0.224849  -2.982054  17.722712
H   0.792708  -2.889349  17.340935
B  -0.672592  -0.491437  16.929730
N   4.258378  -0.489065  21.585988
N   6.075240  -0.405210  23.109967
C   6.107638  -1.564536  22.349599
C   2.168190   0.634483  26.340390
H   1.531102   0.660418  27.224747
C   7.187502  -2.380591  22.705999
H   7.447262  -3.338813  22.271404
C   3.820278   0.570780  24.030244
C   7.130334  -0.456645  23.973509
C   7.550420   0.462578  24.952237
C   7.856774  -1.687208  23.741132
C   9.007664  -1.967527  24.514942
C   3.793129   1.687260  24.885632
H   4.417340   2.551624  24.655081
C   2.053701   0.471242  21.168921
H   2.015127   0.801575  22.203490
C   2.181588  -0.491607  25.513170
H   1.554610  -1.351470  25.750562
C   5.269039   1.913051  22.104214
C   3.000483  -0.518357  24.382490
H   2.994471  -1.413420  23.756906
C   3.174183  -0.239555  20.713474
C   3.187993  -0.703562  19.386801
H   4.071947  -1.201494  18.991912
C   5.024488  -1.562542  21.455721
H   4.802869  -2.346155  20.734649
C   2.982567   1.723092  26.024688
H   2.987472   2.605381  26.665516
C   6.561590   2.106560  21.582310
H   7.295619   1.302594  21.656973
C   4.736033   4.193488  21.376321
H   4.013559   5.007130  21.303305
C   6.027620   4.358104  20.871006
H   6.319839   5.297811  20.401377
C   6.941299   3.307785  20.977071
H   7.954088   3.423283  20.589834
C   4.368829   2.989232  21.982016
H   3.358241   2.892592  22.380960
B   4.840503   0.501224  22.769930
C  -5.193073   1.123981  14.188401
C  -4.476235  -0.083083  13.971946
H  -6.066769   1.336903  13.573745
H  -4.818541  -0.766849  13.196009
H  -5.354522   2.949053  15.321745
H  -2.812332  -1.338580  14.545459
C   9.404824  -1.054622  25.473031
C   8.681042   0.148634  25.687184
H   7.000606   1.385736  25.122395
H   9.027396   0.842390  26.452455
H  10.287640  -1.254908  26.078829
H   9.566478  -2.889252  24.355323
90
C11 Singlet state
N  -0.122301   0.483934  18.185563
N  -1.903444   0.404452  16.606627
C  -1.974559   1.537594  17.376272
C   2.073266  -0.590304  13.460207
H   2.727956  -0.607544  12.588524
C  -3.074778   2.344447  16.989948
H  -3.363083   3.291985  17.430161
C   0.373859  -0.550262  15.737379
C  -2.943215   0.443625  15.701853
C  -3.317131  -0.461823  14.709404
C  -3.696139   1.658426  15.927308
C  -4.826018   1.935061  15.121270
C   0.263651  -1.548970  14.751267
H  -0.485560  -2.333605  14.865540
C   1.888181  -0.768703  18.703166
H   1.750254  -1.347146  17.795686
C   2.199685   0.417551  14.418368
H   2.954727   1.194874  14.297907
C  -1.139301  -1.916408  17.605480
C   1.357541   0.435102  15.533013
H   1.478176   1.237809  16.262612
C   0.956473   0.254983  19.014185
C   1.196072   1.025755  20.187177
H   0.491301   1.792947  20.497111
C  -0.929850   1.565171  18.311023
H  -0.753879   2.353629  19.032251
C   1.096779  -1.573952  13.629511
H   0.984046  -2.365326  12.887778
C  -2.344726  -2.007488  18.327340
H  -2.971702  -1.120855  18.437990
C  -0.799304  -4.301602  18.061052
H  -0.187055  -5.196672  17.946342
C  -1.999738  -4.361424  18.770700
H  -2.331652  -5.300523  19.214294
C  -2.772830  -3.205594  18.903152
H  -3.713991  -3.237680  19.452975
C  -0.380916  -3.095573  17.491280
H   0.555748  -3.082090  16.931919
B  -0.668859  -0.492086  16.980586
N   4.304258  -0.459872  21.500212
N   6.083481  -0.381416  23.081485
C   6.161816  -1.508616  22.303934
C   2.094386   0.551019  26.230838
H   1.438066   0.554296  27.101456
C   7.266827  -2.311455  22.684952
H   7.561358  -3.253821  22.237795
C   3.797831   0.547654  23.956296
C   7.123016  -0.420786  23.986578
C   7.491010   0.479807  24.985609
C   7.883378  -1.629376  23.752900
C   9.014476  -1.904954  24.557555
C   3.899083   1.536615  24.953151
H   4.642593   2.327971  24.848490
C   2.292063   0.790802  20.984288
H   2.429538   1.368676  21.892132
C   1.976842  -0.447405  25.261782
H   1.227161  -1.231330  25.372524
C   5.304383   1.943549  22.104863
C   2.820965  -0.446929  24.148505
H   2.707515  -1.242756  23.410327
C   3.224405  -0.232177  20.672722
C   2.984480  -1.003200  19.499868
H   3.688569  -1.771015  19.190064
C   5.117990  -1.535831  21.368340
H   4.947823  -2.320041  20.641183
C   3.063956   1.543497  26.073681
H   3.169684   2.327684  26.824019
C   6.509613   2.050031  21.384870
H   7.141849   1.168421  21.264535
C   4.950586   4.331823  21.676208
H   4.333045   5.221966  21.800699
C   6.151094   4.406809  20.968110
H   6.477740   5.352838  20.535410
C   6.931002   3.257127  20.823012
H   7.872294   3.300974  20.274316
C   4.538931   3.116890  22.231794
H   3.602086   3.091592  22.790456
B   4.842833   0.509615  22.714214
C  -5.183136   1.028897  14.134431
C  -4.438175  -0.153869  13.933565
H  -6.048635   1.226503  13.503804
H  -4.744966  -0.846768  13.151144
H  -5.401467   2.846838  15.277871
H  -2.753562  -1.376392  14.542000
C   9.365582  -1.003776  25.551096
C   8.613450   0.173041  25.759928
H   6.921939   1.389827  25.159080
H   8.915684   0.862170  26.547446
H  10.231913  -1.200661  26.180787
H   9.595477  -2.812088  24.394680
90
C11 TD-DFT optimized geometry (Singlet)
N  -0.147595   0.533690  18.138491
N  -1.921367   0.427877  16.567560
C  -2.017544   1.612663  17.333483
C   2.095551  -0.576832  13.462593
H   2.762663  -0.603527  12.594666
C  -3.123924   2.377956  16.935726
H  -3.437205   3.333537  17.355249
C   0.363806  -0.511714  15.726111
C  -2.980190   0.438846  15.667367
C  -3.359887  -0.505434  14.677579
C  -3.746076   1.650737  15.882592
C  -4.896871   1.889158  15.076457
C   0.251008  -1.510564  14.734543
H  -0.520177  -2.281926  14.835013
C   1.883048  -0.750523  18.662712
H   1.719901  -1.320889  17.744870
C   2.224824   0.432436  14.424354
H   2.995302   1.202612  14.309261
C  -1.127618  -1.858932  17.606908
C   1.367364   0.461845  15.531592
H   1.486597   1.265693  16.266079
C   0.970305   0.289753  18.994075
C   1.214225   1.048274  20.175655
H   0.522222   1.838423  20.477397
C  -0.945563   1.633647  18.270581
H  -0.753014   2.419128  19.008751
C   1.099972  -1.548497  13.620806
H   0.983967  -2.339782  12.872140
C  -2.322482  -1.945340  18.355407
H  -2.948402  -1.052552  18.464653
C  -0.774120  -4.244563  18.087310
H  -0.160274  -5.144636  17.973123
C  -1.963741  -4.298688  18.822827
H  -2.285697  -5.236800  19.287005
C  -2.739800  -3.140172  18.954357
H  -3.674887  -3.169695  19.524266
C  -0.368137  -3.042163  17.492578
H   0.561738  -3.032908  16.914129
B  -0.682409  -0.444744  16.956352
N   4.336377  -0.525100  21.495361
N   6.088724  -0.399640  23.092636
C   6.224793  -1.581902  22.342550
C   2.114246   0.407917  26.214927
H   1.454753   0.392783  27.089423
C   7.317300  -2.305238  22.765331
H   7.671460  -3.259675  22.366987
C   3.817775   0.454006  23.938418
C   7.146941  -0.359296  24.045435
C   7.460661   0.608141  25.004426
C   7.932513  -1.542426  23.863293
C   9.046371  -1.751335  24.670432
C   3.921055   1.427476  24.955155
H   4.666466   2.224858  24.867843
C   2.310656   0.779823  20.976257
H   2.468565   1.356423  21.890628
C   2.000766  -0.578556  25.226895
H   1.250451  -1.370731  25.326367
C   5.292919   1.877886  22.082145
C   2.848177  -0.557152  24.111591
H   2.742743  -1.340630  23.353373
C   3.220845  -0.262614  20.644729
C   2.977743  -1.023161  19.463209
H   3.670036  -1.812882  19.161052
C   5.134209  -1.624053  21.351476
H   4.969443  -2.409820  20.614350
C   3.081353   1.411743  26.075960
H   3.180599   2.186884  26.843823
C   6.462094   1.968173  21.294369
H   7.058986   1.068474  21.107273
C   4.973503   4.285222  21.725196
H   4.380439   5.190415  21.896044
C   6.140069   4.347991  20.952849
H   6.465419   5.299775  20.519152
C   6.884825   3.181365  20.737744
H   7.797115   3.217275  20.132229
C   4.560932   3.066452  22.280485
H   3.646287   3.045661  22.882245
B   4.829360   0.450642  22.677159
C  -5.249645   0.958881  14.115601
C  -4.485997  -0.230438  13.918928
H  -6.131164   1.128506  13.489161
H  -4.803250  -0.940589  13.147800
H  -5.489250   2.798769  15.222232
H  -2.775546  -1.417784  14.526758
C   9.372863  -0.770357  25.660047
C   8.603816   0.376352  25.821425
H   6.851585   1.512243  25.125273
H   8.872582   1.116564  26.582597
H  10.249713  -0.933318  26.297321
H   9.672052  -2.646016  24.559504
81
C12 Ground state
N   1.156590   1.780250   9.732830
N   1.095130   0.444570  11.700430
C   4.083830   5.422060   9.896560
C   2.016190   2.283180  10.702490
C   3.646630   4.337590  10.717510
C   1.258280   2.529160   8.624200
H   0.686040   2.294520   7.734400
C   2.612740   4.659150   8.012840
C   2.184270   3.575520   8.857050
C  -0.170940   0.377860  13.816040
C   0.646500  -2.282240  14.224760
H   0.969660  -3.308230  14.397090
C   2.679360   3.422970  10.176580
C   3.560680   5.587040   8.535270
C  -0.618330   1.831050  13.676610
H  -0.394140   2.165110  12.656340
C   4.169580   4.200690  12.021850
H   3.838640   3.369430  12.641280
C   1.918230   1.475220  11.843340
C   1.094380  -1.610640  13.080650
C   0.662990  -0.279990  12.877630
C  -0.187650  -1.661860  15.149660
H  -0.525270  -2.203400  16.032990
C   5.027950   6.318430  10.443880
H   5.383040   7.155810   9.848400
C   3.965320   6.651920   7.700300
H   4.684920   7.381280   8.063980
C  -0.579980  -0.343940  14.946200
H  -1.225660   0.141590  15.677680
C   2.537470   5.882120   5.909530
H   2.145530   5.997260   4.899820
C   3.468540   6.802220   6.415670
H   3.802420   7.636560   5.800190
C   5.524930   6.167500  11.728120
H   6.252600   6.879780  12.114800
C   5.093540   5.097480  12.526790
H   5.483890   4.972570  13.535870
C   3.527280  -2.130380  12.709650
H   3.794630  -1.073630  12.849900
H   4.255170  -2.575680  12.016140
H   3.628110  -2.634260  13.682760
C   2.119410   4.827490   6.701710
H   1.396770   4.112250   6.311260
C  -2.133280   2.007000  13.877970
H  -2.413590   3.053660  13.693470
H  -2.436940   1.762210  14.905950
H  -2.703630   1.372410  13.187480
C   0.149670   2.741310  14.657560
H  -0.148700   3.790190  14.518990
H   1.238140   2.677360  14.521010
H  -0.067590   2.460960  15.698840
C   2.095960  -2.286340  12.156100
H   2.059900  -1.770960  11.191640
C   1.780790  -3.766030  11.889130
H   2.471790  -4.161120  11.132090
H   0.757300  -3.897470  11.514080
H   1.896480  -4.382800  12.792300
H   2.419770   1.653520  12.791950
B   0.437160   0.459030  10.187880
C  -1.168420   0.607440  10.286850
C  -1.847500   1.759700   9.855000
C  -1.961080  -0.445000  10.788640
C  -3.242450   1.854900   9.896630
C  -3.354430  -0.359360  10.838550
C  -4.003100   0.792420  10.386120
H  -1.280060   2.610850   9.474510
H  -1.481390  -1.356290  11.148110
H  -3.733880   2.763660   9.547530
H  -3.934560  -1.195270  11.230200
H  -5.090820   0.861670  10.419340
C   0.971860  -0.751480   9.234580
C   2.341480  -0.835240   8.905080
C   0.121990  -1.700170   8.642170
C   2.838720  -1.820770   8.051980
C   0.609280  -2.692580   7.783590
C   1.970280  -2.759910   7.487370
H   3.041870  -0.108410   9.322860
H  -0.948740  -1.659670   8.840670
H   3.903970  -1.851910   7.820670
H  -0.082240  -3.409290   7.339280
H   2.351860  -3.529110   6.815210
81
C12 Singlet state
N   1.189998   1.736689   9.789647
N   1.137288   0.397304  11.733786
C   4.001647   5.475651   9.879940
C   2.033400   2.264053  10.739004
C   3.580861   4.374318  10.714395
C   1.272438   2.486854   8.644906
H   0.704877   2.211462   7.763853
C   2.557625   4.641522   8.001228
C   2.155922   3.560542   8.856920
C   0.048535   0.569409  13.943082
C   0.262332  -2.219405  14.247253
H   0.347218  -3.296932  14.378563
C   2.663853   3.444495  10.178557
C   3.482483   5.604244   8.518727
C  -0.222303   2.067335  13.820579
H   0.084358   2.396794  12.821747
C   4.100252   4.266617  12.034781
H   3.783182   3.434509  12.658755
C   1.996303   1.477548  11.897437
C   0.739386  -1.640177  13.069518
C   0.635697  -0.225458  12.909280
C  -0.291350  -1.450195  15.267510
H  -0.646603  -1.923552  16.182280
C   4.913419   6.399616  10.426231
H   5.251222   7.242077   9.827616
C   3.863434   6.668988   7.669729
H   4.563264   7.420078   8.027577
C  -0.392776  -0.071936  15.104470
H  -0.858257   0.524896  15.889453
C   2.462519   5.837721   5.883968
H   2.072823   5.931098   4.871102
C   3.368767   6.789422   6.382613
H   3.683165   7.623502   5.756778
C   5.403673   6.272291  11.718837
H   6.107075   7.007665  12.106319
C   4.993187   5.195245  12.527338
H   5.380479   5.096667  13.540788
C   2.989058  -2.466355  12.314352
H   3.374045  -1.438074  12.301759
H   3.521267  -3.038767  11.541473
H   3.222317  -2.906981  13.295565
C   2.067407   4.782437   6.685188
H   1.365733   4.043898   6.300179
C  -1.725092   2.382251  13.950550
H  -1.896722   3.456093  13.787000
H  -2.105405   2.132888  14.951542
H  -2.311881   1.822529  13.210475
C   0.585731   2.879336  14.850966
H   0.404896   3.955163  14.716844
H   1.666343   2.701603  14.759560
H   0.293689   2.614116  15.877562
C   1.468526  -2.501593  12.053337
H   1.305012  -2.063094  11.062516
C   0.973022  -3.953683  11.994356
H   1.435346  -4.463916  11.138807
H  -0.117537  -4.008965  11.874126
H   1.244988  -4.521258  12.896273
H   2.517460   1.640144  12.831531
B   0.535088   0.378652  10.216763
C  -1.082478   0.423366  10.278065
C  -1.815364   1.597616  10.028915
C  -1.822069  -0.727524  10.611362
C  -3.212365   1.622450  10.094378
C  -3.216681  -0.712568  10.688216
C  -3.919954   0.465715  10.425372
H  -1.288260   2.519876   9.778922
H  -1.297950  -1.663777  10.810898
H  -3.747733   2.550162   9.889028
H  -3.755290  -1.623633  10.950713
H  -5.008879   0.481160  10.479348
C   1.151295  -0.750571   9.198181
C   2.548455  -0.911643   9.090355
C   0.355459  -1.500392   8.315149
C   3.120293  -1.803436   8.183017
C   0.919155  -2.395816   7.398286
C   2.303313  -2.555006   7.331790
H   3.207634  -0.330671   9.739103
H  -0.728751  -1.385539   8.341482
H   4.204703  -1.907609   8.132292
H   0.271357  -2.965667   6.731232
H   2.745127  -3.249741   6.616747
81
C12 TD-DFT optimized geometry (Singlet)
N   1.172754   1.829808   9.856464
N   1.173091   0.458427  11.778848
C   4.101417   5.477840   9.784429
C   2.072144   2.354160  10.775517
C   3.671846   4.409544  10.656928
C   1.212315   2.574494   8.643582
H   0.588908   2.286931   7.796836
C   2.547374   4.681148   7.936800
C   2.117891   3.597510   8.815109
C  -0.142951   0.400508  13.908409
C   0.604844  -2.289959  14.304959
H   0.900787  -3.331130  14.467057
C   2.691186   3.473793  10.185551
C   3.526968   5.611988   8.411168
C  -0.582351   1.867897  13.732273
H  -0.232755   2.207940  12.746048
C   4.237080   4.302931  11.965987
H   3.903253   3.487463  12.614993
C   2.053488   1.524353  11.974810
C   1.071675  -1.615873  13.163776
C   0.686388  -0.263707  12.959993
C  -0.213397  -1.648373  15.237558
H  -0.565489  -2.186947  16.123742
C   5.072221   6.374050  10.273611
H   5.424100   7.194392   9.641734
C   3.924630   6.649680   7.541353
H   4.670035   7.380551   7.867982
C  -0.575351  -0.313153  15.039016
H  -1.214244   0.188302  15.772527
C   2.429214   5.863270   5.793735
H   2.007117   5.959695   4.787601
C   3.386969   6.777444   6.251833
H   3.720897   7.596734   5.605647
C   5.611991   6.248558  11.561507
H   6.365234   6.967316  11.904287
C   5.192445   5.207485  12.412086
H   5.617324   5.112775  13.417179
C   3.353345  -2.710959  12.896833
H   3.839103  -1.817708  13.309880
H   4.039355  -3.178483  12.178613
H   3.176762  -3.418926  13.716394
C   2.014872   4.824310   6.632974
H   1.266533   4.103884   6.284781
C  -2.126960   2.006451  13.761915
H  -2.409500   3.049806  13.571294
H  -2.530636   1.714706  14.739151
H  -2.584305   1.375390  12.989933
C   0.064851   2.774526  14.814329
H  -0.232098   3.819511  14.656231
H   1.159710   2.714844  14.772129
H  -0.258354   2.472090  15.818427
C   2.023565  -2.333691  12.190939
H   2.254799  -1.626968  11.380478
C   1.360023  -3.585901  11.561861
H   2.049793  -4.056248  10.849296
H   0.446191  -3.307049  11.022265
H   1.100720  -4.323610  12.331684
H   2.489423   1.745948  12.947745
B   0.518161   0.490643  10.335858
C  -1.094374   0.537275  10.382142
C  -1.839376   1.651477   9.942835
C  -1.824584  -0.567792  10.873738
C  -3.240182   1.665200   9.987184
C  -3.224081  -0.561172  10.927859
C  -3.939637   0.557257  10.480008
H  -1.316148   2.533830   9.559655
H  -1.286812  -1.454240  11.227794
H  -3.788443   2.547013   9.637824
H  -3.759536  -1.433539  11.318273
H  -5.034051   0.564722  10.516632
C   1.105471  -0.630183   9.301067
C   2.503238  -0.739767   9.094495
C   0.275933  -1.477887   8.535493
C   3.045657  -1.677581   8.208408
C   0.810097  -2.418749   7.645661
C   2.198571  -2.524102   7.479761
H   3.180544  -0.076972   9.645775
H  -0.811137  -1.405659   8.648218
H   4.131381  -1.745144   8.078487
H   0.140892  -3.073893   7.076777
H   2.617315  -3.256018   6.780396
63
C13 Ground state
N  -0.738297  -1.404384   0.130323
N  -2.684572  -0.054668   0.111533
C   3.310160   0.925750  -0.081699
C  -0.406099  -0.055686   0.040464
C   1.904477   1.183155  -0.068438
C   0.384203  -2.132486   0.164428
H   0.351548  -3.213103   0.240979
C   2.912425  -1.545718   0.076074
C   1.502792  -1.263234   0.088508
C  -4.194109   1.649509  -0.808519
C  -6.339616   0.469038   0.521221
H  -7.173727  -0.000547   1.041313
C   1.010589   0.062424   0.014462
C   3.818838  -0.448476  -0.011478
H  -3.372144   2.080547  -1.378717
C   1.443087   2.516275  -0.133232
H   0.371931   2.708003  -0.118279
C  -1.584787   0.692206   0.018465
C  -5.068428  -0.090697   0.631961
C  -3.979344   0.503951  -0.021958
C  -6.546872   1.621651  -0.239291
H  -7.543129   2.054047  -0.323234
C   4.178458   2.036643  -0.162344
H   5.254055   1.879066  -0.174244
C   5.201000  -0.739119  -0.025852
H   5.923736   0.070382  -0.092563
C  -5.467078   2.206290  -0.905645
H  -5.618750   3.089651  -1.524862
C   4.773860  -3.112553   0.130743
H   5.143528  -4.135602   0.186086
C   5.674268  -2.039319   0.043117
H   6.747198  -2.226316   0.029543
C   3.703784   3.336283  -0.226050
H   4.405567   4.167030  -0.286002
C   2.321972   3.581112  -0.210993
H   1.944411   4.601669  -0.258387
C   3.413303  -2.863076   0.146696
H   2.712398  -3.693775   0.215397
H  -4.904664  -0.973643   1.244565
H  -1.648139   1.774356  -0.055516
B  -2.296355  -1.631097   0.225165
C  -2.864498  -2.430789  -1.061233
C  -2.143115  -2.484559  -2.268377
C  -4.120727  -3.066136  -1.043308
C  -2.641759  -3.140703  -3.397245
C  -4.630158  -3.722779  -2.166314
C  -3.890358  -3.763528  -3.350147
H  -1.164083  -2.006386  -2.334045
H  -4.712822  -3.059042  -0.127216
H  -2.053030  -3.164503  -4.314885
H  -5.606304  -4.206099  -2.115610
H  -4.283611  -4.277166  -4.227957
C  -2.650184  -2.250793   1.680719
C  -2.770268  -3.641621   1.857537
C  -2.737323  -1.452408   2.836116
C  -2.977665  -4.207132   3.119346
C  -2.949439  -2.005996   4.100779
C  -3.072163  -3.389869   4.247172
H  -2.706923  -4.297636   0.988040
H  -2.641351  -0.368391   2.749892
H  -3.069236  -5.289107   3.219594
H  -3.017005  -1.356310   4.973876
H  -3.238834  -3.826581   5.232185
63
C13 Singlet state
N  -0.763333  -1.362444   0.117606
N  -2.695811  -0.012593   0.068008
C   3.332181   0.883974  -0.159795
C  -0.410204  -0.034054  -0.032578
C   1.917875   1.150332  -0.196259
C   0.361601  -2.116510   0.208564
H   0.304207  -3.189917   0.343709
C   2.895233  -1.571447   0.146709
C   1.494359  -1.275885   0.101798
C  -4.189998   1.910683  -0.223574
C  -6.367905   0.227359   0.279958
H  -7.214795  -0.428046   0.478586
C   1.027593   0.053518  -0.057966
C   3.818854  -0.483967   0.019139
H  -3.361193   2.578355  -0.440369
C   1.470004   2.485124  -0.370242
H   0.401292   2.683507  -0.401700
C  -1.553184   0.768735  -0.081918
C  -5.088268  -0.299974   0.290735
C  -3.958408   0.527582   0.040785
C  -6.581176   1.589843   0.019177
H  -7.590548   1.998390   0.009731
C   4.210241   1.978266  -0.300762
H   5.284638   1.813252  -0.279604
C   5.198190  -0.787491   0.076094
H   5.930525   0.010926  -0.013345
C  -5.480040   2.419176  -0.232277
H  -5.633861   3.477059  -0.443211
C   4.739267  -3.143919   0.370235
H   5.098354  -4.163151   0.506507
C   5.654233  -2.083075   0.247615
H   6.724698  -2.279352   0.289183
C   3.746959   3.274449  -0.469183
H   4.455772   4.094205  -0.575399
C   2.364495   3.528754  -0.504153
H   2.000401   4.546802  -0.637715
C   3.382992  -2.886311   0.319770
H   2.671960  -3.705180   0.417844
H  -4.932241  -1.352057   0.504458
H  -1.588795   1.842655  -0.173126
B  -2.317503  -1.581488   0.202306
C  -2.855577  -2.410612  -1.092967
C  -2.264921  -2.205975  -2.354340
C  -3.924484  -3.322222  -1.034967
C  -2.710764  -2.875268  -3.496293
C  -4.380541  -3.998570  -2.170453
C  -3.773694  -3.777654  -3.407819
H  -1.431285  -1.507274  -2.451139
H  -4.409708  -3.522530  -0.078063
H  -2.227174  -2.692748  -4.456486
H  -5.210385  -4.701012  -2.086156
H  -4.125105  -4.303899  -4.295801
C  -2.689252  -2.209717   1.652606
C  -2.565831  -3.595357   1.873436
C  -3.034880  -1.418930   2.762797
C  -2.790199  -4.164735   3.129732
C  -3.269459  -1.978228   4.021966
C  -3.149017  -3.356318   4.210735
H  -2.298082  -4.248120   1.040763
H  -3.127653  -0.337801   2.646711
H  -2.689823  -5.242386   3.263236
H  -3.543699  -1.334367   4.858174
H  -3.331101  -3.796275   5.191594
63
C13 TD-DFT optimized geometry (Singlet)
N  -0.780475  -1.309294   0.132030
N  -2.716241   0.046207   0.058056
C   3.371665   0.824173  -0.143442
C  -0.395268   0.018244   0.007375
C   1.960644   1.132365  -0.139547
C   0.356435  -2.156357   0.190860
H   0.241260  -3.235475   0.290546
C   2.897848  -1.662867   0.090053
C   1.473736  -1.354426   0.095774
C  -4.308096   1.946496  -0.224410
C  -6.453986   0.169269   0.084053
H  -7.290032  -0.527997   0.205228
C   1.011062   0.061182  -0.022521
C   3.840748  -0.591140  -0.027994
H  -3.484671   2.652017  -0.352000
C   1.540215   2.494097  -0.250283
H   0.468033   2.713158  -0.244636
C  -1.588484   0.852824  -0.045901
C  -5.149013  -0.315803   0.143569
C  -4.044788   0.565766  -0.010670
C  -6.704414   1.534583  -0.127296
H  -7.731296   1.909129  -0.172775
C   4.277276   1.896470  -0.258111
H   5.353528   1.702467  -0.264316
C   5.212466  -0.918857  -0.030914
H   5.963280  -0.128202  -0.119030
C  -5.621489   2.412263  -0.280132
H  -5.802844   3.479568  -0.447505
C   4.726433  -3.291605   0.192486
H   5.067182  -4.329161   0.276973
C   5.653496  -2.247540   0.077404
H   6.728014  -2.462025   0.071253
C   3.840270   3.225264  -0.366002
H   4.578073   4.031365  -0.453313
C   2.465153   3.525733  -0.361900
H   2.127770   4.564427  -0.445585
C   3.359354  -2.997913   0.198473
H   2.625178  -3.806297   0.287749
H  -4.962995  -1.379304   0.309283
H  -1.631390   1.931495  -0.168295
B  -2.338401  -1.487833   0.207439
C  -2.847424  -2.364300  -1.056408
C  -2.372644  -2.064103  -2.353137
C  -3.773276  -3.421254  -0.942271
C  -2.800300  -2.778383  -3.478937
C  -4.209689  -4.141159  -2.062716
C  -3.722724  -3.823151  -3.336881
H  -1.652623  -1.248465  -2.485960
H  -4.165832  -3.688788   0.044896
H  -2.413558  -2.520452  -4.470935
H  -4.934084  -4.954067  -1.941251
H  -4.060221  -4.385856  -4.213834
C  -2.663733  -2.092086   1.676317
C  -2.401177  -3.448843   1.972224
C  -3.146313  -1.287113   2.729957
C  -2.639640  -3.984241   3.243801
C  -3.393365  -1.815360   4.003854
C  -3.141463  -3.168092   4.266262
H  -2.007522  -4.105187   1.188508
H  -3.344538  -0.225539   2.548253
H  -2.433313  -5.042272   3.439203
H  -3.781316  -1.167086   4.797322
H  -3.329857  -3.582665   5.262364
114
C14 Ground state
N  -0.060264   0.967328  18.309614
N  -1.535074   1.536434  16.544048
C  -2.197322   1.550769  17.768814
C   2.263973   4.811588  15.449099
H   2.800537   5.706232  15.132362
C  -3.549934   1.932953  17.549169
C   0.877596   2.476646  16.278091
C  -2.390654   1.889821  15.577644
H  -2.076175   1.950487  14.542203
C  -3.662641   2.142598  16.153578
C   1.322421   2.636664  14.952243
H   1.137784   1.842456  14.227235
C   2.313979   0.730051  18.808836
H   2.545896   1.320798  17.927145
C   1.827066   4.681700  16.769387
H   2.018975   5.477624  17.489398
C   0.360798  -0.211114  15.962210
C   1.140744   3.532673  17.169700
H   0.807042   3.458695  18.206406
C   0.972062   0.482207  19.139527
C   0.696197  -0.244715  20.311448
H  -0.329055  -0.508871  20.564450
C  -1.291803   1.199005  18.769955
H  -1.518550   1.122559  19.829386
C   2.004891   3.784600  14.539225
H   2.338176   3.874468  13.504841
C  -0.623968  -1.187050  15.718913
H  -1.659843  -0.990044  16.001271
C   1.994418  -1.746880  14.971036
H   3.023895  -1.955180  14.677728
C   0.996058  -2.695198  14.739049
H   1.239487  -3.647080  14.266267
C  -0.317860  -2.410169  15.116315
H  -1.107739  -3.141072  14.940502
C   1.676249  -0.526806  15.573260
H   2.471749   0.203110  15.729254
B  -0.005498   1.183862  16.695979
N   4.095641  -0.934552  21.628430
N   5.577364  -1.507484  23.386750
C   6.231028  -1.534404  22.157591
C   1.753958  -4.736368  24.532455
H   1.210993  -5.623452  24.859453
C   7.580994  -1.929757  22.369838
C   3.157272  -2.421232  23.676855
C   6.435808  -1.865309  24.349011
H   6.127715  -1.918049  25.386802
C   7.701136  -2.133786  23.765675
C   2.713945  -2.564102  25.005111
H   2.906639  -1.764104  25.721577
C   1.720502  -0.690865  21.134115
H   1.488478  -1.280706  22.016481
C   2.189165  -4.623523  23.209998
H   1.989432  -5.425244  22.498607
C   3.703198   0.263469  23.969290
C   2.883893  -3.484220  22.796606
H   3.216130  -3.423493  21.758554
C   3.062416  -0.444991  20.802022
C   3.338322   0.283384  19.631149
H   4.363846   0.547298  19.378860
C   5.321831  -1.179372  21.160814
H   5.541447  -1.110273  20.099329
C   2.023185  -3.702279  25.431234
H   1.691561  -3.778983  26.467207
C   4.700262   1.228642  24.205147
H   5.733309   1.016970  23.923066
C   2.089658   1.825725  24.951793
H   1.063086   2.048757  25.244451
C   3.099999   2.762994  25.176876
H   2.868866   3.720851  25.643718
C   4.409925   2.459273  24.800256
H   5.208970   3.181465  24.970652
C   2.392079   0.597959  24.357177
H   1.587427  -0.122912  24.206092
B   4.050388  -1.140407  23.243578
C  -4.677261   2.110223  18.420465
C  -5.922796   2.504018  17.840533
C  -4.594393   1.910844  19.816080
C  -7.024180   2.674169  18.708030
C  -5.693596   2.086395  20.636483
C  -6.920419   2.471747  20.074289
H  -3.643436   1.614086  20.254006
H  -7.987488   2.973038  18.302365
H  -5.607327   1.927607  21.710517
H  -7.792853   2.613076  20.710720
C  -4.904670   2.540130  15.548498
C  -5.026920   2.754412  14.159036
C  -6.038324   2.721022  16.394380
C  -6.231904   3.137754  13.598113
C  -7.252785   3.112413  15.788523
C  -7.353933   3.317577  14.422199
H  -4.154392   2.615699  13.522236
H  -6.308811   3.299809  12.523773
H  -8.139520   3.260836  16.399865
H  -8.306579   3.619906  13.989341
C   8.942980  -2.541767  24.364150
C   9.072518  -2.750583  25.753773
C  10.068640  -2.739318  23.511367
C  10.277129  -3.144251  26.308310
C  11.282976  -3.140842  24.110812
C  11.391405  -3.340260  25.477430
H   8.205965  -2.599307  26.395846
H  10.359699  -3.301897  27.382891
H  12.163774  -3.301944  23.494134
H  12.343737  -3.650656  25.905217
C   8.700149  -2.124022  21.491632
C   9.945281  -2.528678  22.064917
C   8.609597  -1.931290  20.095557
C  11.038452  -2.716044  21.190611
C   9.700866  -2.123845  19.268391
C  10.927230  -2.520010  19.824029
H   7.658928  -1.626277  19.662696
H  12.001131  -3.023713  21.591128
H   9.608702  -1.970083  18.194117
H  11.793414  -2.674865  19.182201
114
C14 Singlet state
N  -0.091622   0.861829  18.332998
N  -1.538027   1.502742  16.564662
C  -2.221671   1.482645  17.776094
C   2.343294   4.708140  15.544140
H   2.901237   5.595375  15.243797
C  -3.572794   1.886843  17.541150
C   0.897769   2.391872  16.329569
C  -2.374466   1.901904  15.592004
H  -2.039797   1.994011  14.565501
C  -3.654692   2.151432  16.152192
C   1.180410   2.662606  14.976026
H   0.844612   1.962847  14.208765
C   2.249058   0.321066  18.621820
H   2.431159   0.600387  17.589443
C   2.071625   4.468169  16.892214
H   2.414461   5.170601  17.652325
C   0.302103  -0.272822  15.941474
C   1.354779   3.329894  17.272115
H   1.150241   3.174728  18.332775
C   0.928882   0.428232  19.140268
C   0.735531   0.080691  20.512070
H  -0.255011   0.112674  20.957091
C  -1.357783   1.094383  18.795674
H  -1.613211   0.996202  19.841533
C   1.889871   3.800522  14.584018
H   2.092524   3.976691  13.527121
C  -0.659034  -1.301131  15.900090
H  -1.629789  -1.149921  16.376589
C   1.788057  -1.741087  14.658111
H   2.750044  -1.901427  14.170237
C   0.815781  -2.742241  14.633386
H   1.012144  -3.688777  14.129096
C  -0.412750  -2.517442  15.259508
H  -1.181917  -3.290191  15.246877
C   1.529516  -0.528668  15.304161
H   2.302437   0.241973  15.297852
B  -0.019430   1.115608  16.719155
N   4.125821  -0.863137  21.589104
N   5.576539  -1.480550  23.362276
C   6.258718  -1.470661  22.149873
C   1.706034  -4.683813  24.426872
H   1.151275  -5.569067  24.738646
C   7.611431  -1.868038  22.387425
C   3.143486  -2.373030  23.611601
C   6.415365  -1.866885  24.338028
H   6.082123  -1.949693  25.365792
C   7.695654  -2.118350  23.778911
C   2.865644  -2.629435  24.968904
H   3.201947  -1.920313  25.727312
C   1.783049  -0.333010  21.297307
H   1.601054  -0.612375  22.329741
C   1.972823  -4.457952  23.075400
H   1.629353  -5.169506  22.324151
C   3.732606   0.297290  23.967603
C   2.685536  -3.322131  22.680760
H   2.886107  -3.177825  21.617776
C   3.103743  -0.437238  20.779618
C   3.296498  -0.093065  19.406953
H   4.287029  -0.125392  18.961915
C   5.392348  -1.095639  21.127403
H   5.646067  -1.007653  20.080206
C   2.160073  -3.764581  25.375586
H   1.960976  -3.929546  26.434956
C   4.690897   1.328738  23.995447
H   5.661352   1.174765  23.519213
C   2.244589   1.776052  25.236375
H   1.283025   1.939252  25.724152
C   3.213984   2.780251  25.247724
H   3.015730   3.732023  25.741299
C   4.442106   2.551757  24.622126
H   5.209060   3.326858  24.624435
C   2.505498   0.556969  24.603915
H   1.734939  -0.215877  24.620652
B   4.056683  -1.099188  23.205626
C  -4.705359   2.043800  18.399188
C  -5.937394   2.486608  17.816416
C  -4.652675   1.778873  19.787516
C  -7.050673   2.637457  18.670772
C  -5.764700   1.938029  20.593168
C  -6.975046   2.371630  20.028658
H  -3.716696   1.441597  20.227295
H  -8.001405   2.971260  18.262588
H  -5.702245   1.727751  21.660091
H  -7.855943   2.499480  20.656049
C  -4.874021   2.598393  15.544510
C  -4.967872   2.875881  14.162520
C  -6.020383   2.769010  16.380834
C  -6.152932   3.311899  13.600492
C  -7.213897   3.215876  15.771509
C  -7.285340   3.482844  14.414326
H  -4.087557   2.744514  13.535116
H  -6.208192   3.523106  12.533409
H  -8.107439   3.359643  16.373868
H  -8.222674   3.826832  13.979160
C   8.916833  -2.555985  24.389665
C   9.012705  -2.820347  25.774083
C  10.062727  -2.731811  23.553801
C  10.199243  -3.248666  26.338900
C  11.257661  -3.170955  24.165929
C  11.331071  -3.425138  25.525450
H   8.132728  -2.685103  26.401150
H  10.256054  -3.449740  27.407860
H  12.150707  -3.319083  23.563897
H  12.269357  -3.763943  25.962601
C   8.743932  -2.028916  21.530001
C   9.977828  -2.462426  22.115828
C   8.689565  -1.776115  20.139477
C  11.091161  -2.616745  21.262163
C   9.801630  -1.938605  19.334531
C  11.013794  -2.363122  19.902035
H   7.752188  -1.445853  19.697353
H  12.043438  -2.943086  21.672774
H   9.737847  -1.737803  18.265858
H  11.894825  -2.493119  19.275273
114
C14 TD-DFT optimized geometry (Singlet)
N  -0.129809   0.902248  18.335413
N  -1.559652   1.539782  16.560929
C  -2.279704   1.537859  17.789390
C   2.390250   4.711623  15.613359
H   2.974937   5.590798  15.322701
C  -3.635599   1.928446  17.514827
C   0.877030   2.420723  16.370347
C  -2.410433   1.913454  15.558147
H  -2.068702   1.986045  14.520486
C  -3.702694   2.160112  16.111425
C   1.060143   2.772285  15.014352
H   0.611289   2.149920  14.232341
C   2.215161   0.230503  18.588529
H   2.350595   0.403254  17.517260
C   2.216433   4.392335  16.965045
H   2.664079   5.025322  17.739103
C   0.285827  -0.234189  15.979621
C   1.466271   3.266744  17.331964
H   1.340915   3.046127  18.397077
C   0.922650   0.457948  19.163931
C   0.764173   0.223753  20.570192
H  -0.203733   0.382950  21.051478
C  -1.409953   1.149962  18.823118
H  -1.661365   1.040033  19.880597
C   1.804110   3.896612  14.636304
H   1.928406   4.138561  13.575082
C  -0.608441  -1.323818  16.068999
H  -1.529966  -1.216433  16.652601
C   1.718984  -1.644451  14.568821
H   2.635375  -1.762055  13.980074
C   0.813923  -2.707330  14.673249
H   1.016883  -3.658333  14.169321
C  -0.355000  -2.542429  15.428078
H  -1.070482  -3.367363  15.516207
C   1.454202  -0.429074  15.214911
H   2.173467   0.391221  15.114833
B  -0.043742   1.150390  16.746567
N   4.169530  -0.878213  21.592665
N   5.598981  -1.516563  23.367164
C   6.319774  -1.512258  22.139144
C   1.652359  -4.695051  24.306557
H   1.068577  -5.575452  24.595316
C   7.675968  -1.901575  22.414047
C   3.163265  -2.400985  23.554507
C   6.449606  -1.890444  24.370003
H   6.107348  -1.964702  25.407371
C   7.742488  -2.134892  23.817201
C   2.980423  -2.755613  24.909746
H   3.428573  -2.134448  25.693114
C   1.824448  -0.206974  21.339408
H   1.689004  -0.379791  22.410667
C   1.825900  -4.372698  22.955567
H   1.378937  -5.004490  22.180140
C   3.750690   0.253948  23.950198
C   2.574913  -3.245550  22.591075
H   2.700047  -3.022554  21.526435
C   3.117022  -0.434187  20.764057
C   3.275476  -0.200086  19.357772
H   4.243338  -0.359431  18.876451
C   5.450218  -1.123992  21.105394
H   5.702188  -1.012267  20.048238
C   2.237602  -3.881506  25.285370
H   2.113498  -4.125830  26.346070
C   4.643075   1.345279  23.862927
H   5.564897   1.240530  23.279314
C   2.314764   1.659214  25.363187
H   1.398043   1.774179  25.951942
C   3.217992   2.723846  25.260827
H   3.013279   3.673609  25.766383
C   4.387362   2.562312  24.505952
H   5.101419   3.388649  24.419430
C   2.581815   0.445448  24.715015
H   1.863972  -0.376284  24.813474
B   4.082701  -1.128830  23.181071
C  -4.792885   2.096873  18.364123
C  -6.029443   2.508386  17.752596
C  -4.748549   1.872500  19.769092
C  -7.161931   2.672916  18.594507
C  -5.876425   2.043971  20.557415
C  -7.092984   2.447627  19.964210
H  -3.805427   1.560944  20.226017
H  -8.115602   2.984927  18.160551
H  -5.826027   1.867627  21.637519
H  -7.984619   2.583630  20.585516
C  -4.937201   2.573965  15.471191
C  -5.020544   2.807466  14.071797
C  -6.101586   2.748257  16.293511
C  -6.214349   3.202816  13.485586
C  -7.305887   3.154173  15.656314
C  -7.364953   3.377010  14.286157
H  -4.124936   2.670895  13.457570
H  -6.266681   3.379962  12.405705
H  -8.211343   3.296340  16.252159
H  -8.307994   3.689147  13.824663
C   8.977093  -2.548079  24.457677
C   9.059858  -2.783198  25.856834
C  10.142177  -2.720002  23.635851
C  10.253766  -3.177880  26.443286
C  11.346563  -3.125300  24.273282
C  11.405055  -3.349754  25.643200
H   8.163719  -2.648420  26.470682
H  10.305650  -3.356292  27.522980
H  12.252544  -3.265685  23.677814
H  12.348179  -3.661363  26.104881
C   8.833966  -2.067597  21.565248
C  10.070635  -2.478420  22.177019
C   8.790222  -1.841547  20.160528
C  11.203824  -2.640595  21.335591
C   9.918775  -2.010730  19.372680
C  11.135444  -2.413698  19.966125
H   7.847012  -1.530534  19.703413
H  12.157595  -2.952030  21.769741
H   9.868824  -1.833115  18.292764
H  12.027612  -2.547901  19.345194
