#! /bin/sh

$AMSBIN/ams << eor

Task GeometryOptimization
System
    Atoms
        C         0.248700    3.904885   -1.160579
        C        -0.491935    3.580712   -0.029436
        C        -1.337494    4.511504    0.604953
        C        -1.432844    5.802944    0.098819
        C        -0.691273    6.137965   -1.024936
        C         0.136616    5.197619   -1.647312
        C        -1.955140    3.822386    1.714173
        C        -1.456458    2.505197    1.705162
        N        -0.579424    2.360277    0.628249
        C        -2.845377    4.212785    2.709093
        C        -3.217704    3.289139    3.674194
        C        -2.696677    1.991938    3.661081
        C        -1.804030    1.581910    2.681725
        C         0.099883    1.200984    0.242062
        C         1.540608    1.187192    0.297066
        C         2.232837    0.000072   -0.000573
        C         1.540778   -1.186977   -0.298604
        C         0.100027   -1.200868   -0.244173
        C        -0.584849    0.000011   -0.000917
        C         2.213718   -2.280214   -0.870874
        N         2.748981   -3.201102   -1.340866
        N         3.618289    0.000243   -0.000332
        N        -1.978375   -0.000218    0.000146
        C        -2.795520    0.859586   -0.740270
        C        -4.140207    0.544752   -0.475654
        C        -4.139276   -0.545914    0.479200
        C        -2.794063   -0.859983    0.742110
        C        -5.145073    1.230050   -1.137823
        C        -4.788961    2.210983   -2.058420
        C        -3.450268    2.484735   -2.336626
        C        -2.428448    1.801506   -1.691614
        C        -2.425184   -1.801371    1.693292
        C        -3.445794   -2.485074    2.339734
        C        -4.784996   -2.212226    2.063106
        C        -5.142876   -1.231676    1.142776
        C         2.213274    2.280575    0.869313
        N        -0.579113   -2.360318   -0.630292
        H        -1.379709   -1.998112    1.929104
        H        -3.190589   -3.243067    3.079998
        H        -5.563333   -2.763931    2.590383
        H        -6.192143   -0.999906    0.958061
        H        -3.196479    3.243044   -3.077054
        H        -5.568288    2.762364   -2.584572
        H        -6.193971    0.997708   -0.951746
        H        -1.383383    1.998859   -1.928686
        H        -1.383619    0.575840    2.691479
        H        -2.990707    1.287275    4.439486
        H        -3.915326    3.578577    4.460352
        H        -3.237545    5.230492    2.733706
        H        -2.081872    6.539566    0.574331
        H        -0.752788    7.147678   -1.431439
        H         0.708084    5.487750   -2.529302
        H         0.895402    3.169334   -1.641862
        N         2.748207    3.201608    1.339373
        C        -1.454803   -2.506166   -1.708245
        C        -1.954331   -3.823054   -1.716024
        C        -1.338284   -4.511158   -0.605289
        C        -0.492869   -3.580032    0.028815
        C         0.246217   -3.903159    1.161279
        C        -1.434895   -5.801906   -0.097633
        C        -2.843649   -4.214244   -2.711453
        C        -1.800223   -1.584177   -2.686794
        C         0.132898   -5.195218    1.649513
        C        -0.694738   -6.135924    1.027349
        H         0.892579   -3.167259    1.642474
        H         0.703143   -5.484530    2.532561
        H        -0.757260   -7.145094    1.435049
        H        -2.083790   -6.538789   -0.572923
        C        -3.214089   -3.291739   -3.678371
        C        -2.691957   -1.994976   -3.666656
        H        -3.236499   -5.231707   -2.735142
        H        -3.910931   -3.581838   -4.464980
        H        -2.984359   -1.291325   -4.446587
        H        -1.378755   -0.578570   -2.697648
        C         4.438696    0.925513   -0.662061
        C         5.781690    0.584984   -0.426031
        C         5.781727   -0.583791    0.426138
        C         4.438755   -0.924711    0.661757
        C         4.082524   -1.973790    1.497515
        C         6.794327   -1.330017    1.013847
        C         6.794256    1.331552   -1.013370
        C         4.082409    1.974589   -1.497799
        C         6.448091    2.398211   -1.831202
        C         5.108614    2.709449   -2.072628
        H         3.038425    2.217150   -1.692745
        H         4.861250    3.545744   -2.726341
        H         7.229990    2.996800   -2.298753
        H         7.841079    1.078116   -0.842194
        C         5.108762   -2.708310    2.072724
        C         6.448223   -2.396717    1.831657
        H         3.038562   -2.216627    1.692214
        H         4.861434   -3.544611    2.726441
        H         7.230153   -2.995040    2.299495
        H         7.841125   -1.076271    0.842987
    End
End
Properties
    NormalModes Yes
End

Engine DFTB
    Model SCC-DFTB
    ResourcesDir DFTB.org/mio-1-1
    Properties
        Excitations
            SingleOrbTrans
                PrintLowest 5
            End
            TDDFTB
                Calc Triplet
                Lowest 5
            End
            TDDFTBGradients
                Excitation 1
            End
        End
    End
EndEngine

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