#! /bin/sh $ADFBIN/ams << eor Task GeometryOptimization System Atoms C 0.259927 -3.813459 -1.210458 C 0.911569 -3.441324 -0.038544 C 1.886352 -4.258319 0.571557 C 2.211142 -5.479231 -0.008247 C 1.565542 -5.858286 -1.176737 C 0.602263 -5.033797 -1.769425 C 2.344763 -3.549979 1.744062 C 1.628440 -2.337789 1.792209 N 0.770409 -2.274409 0.694126 C 3.261047 -3.844552 2.748300 C 3.443112 -2.932133 3.777529 C 2.712315 -1.741238 3.815739 C 1.790230 -1.427753 2.827291 C -0.044991 -1.194713 0.325992 C -1.482458 -1.323413 0.357620 C -2.280943 -0.226674 0.007593 C -1.710151 1.008454 -0.335856 C -0.274828 1.150777 -0.283075 C 0.505645 0.045606 0.029644 C -2.493125 2.045780 -0.867175 N -3.115078 2.928005 -1.304518 N -3.670088 -0.364082 -0.000337 N 1.913512 0.197639 0.042855 C 2.801991 -0.464183 -0.787968 C 4.110136 -0.021393 -0.500332 C 3.993544 0.955160 0.565414 C 2.621778 1.059668 0.869296 C 5.171461 -0.527497 -1.227820 C 4.910822 -1.461269 -2.230443 C 3.610177 -1.873516 -2.515864 C 2.528185 -1.373739 -1.804249 C 2.143688 1.870762 1.891168 C 3.076849 2.626595 2.590930 C 4.434266 2.551545 2.288568 C 4.905409 1.709633 1.280819 C -2.059657 -2.493233 0.882751 N 0.333876 2.355869 -0.670013 H 1.083331 1.907277 2.138749 H 2.736693 3.283858 3.390742 H 5.142761 3.153596 2.857318 H 5.972815 1.645584 1.067931 H 3.435688 -2.597677 -3.311116 H 5.739371 -1.869573 -2.809064 H 6.192256 -0.200344 -1.028805 H 1.508347 -1.683283 -2.030907 H 1.204961 -0.509005 2.871586 H 2.863004 -1.045402 4.641596 H 4.157607 -3.148170 4.572059 H 3.821744 -4.780212 2.730551 H 2.962287 -6.127662 0.444783 H 1.808614 -6.814049 -1.641505 H 0.108408 -5.360184 -2.684886 H -0.495962 -3.169841 -1.663746 N -2.508063 -3.475379 1.317096 C 1.177448 2.547531 -1.765972 C 1.696774 3.855676 -1.719869 C 1.122665 4.490181 -0.555026 C 0.283566 3.531051 0.053774 C -0.433957 3.800975 1.216941 C 1.242048 5.748882 0.018692 C 2.564640 4.282308 -2.718139 C 1.481349 1.668298 -2.794761 C -0.297242 5.063109 1.769064 C 0.529765 6.025680 1.178698 H -1.084617 3.047353 1.663459 H -0.847514 5.313868 2.675931 H 0.612466 7.010791 1.638266 H 1.884405 6.507377 -0.430261 C 2.894371 3.401688 -3.740294 C 2.354553 2.114304 -3.778476 H 2.975859 5.292553 -2.702340 H 3.574831 3.721024 -4.529750 H 2.616406 1.445817 -4.598992 H 1.039392 0.672762 -2.838723 C -4.391197 -1.318727 -0.721183 C -5.764238 -1.121695 -0.484247 C -5.879878 -0.007646 0.427820 C -4.573507 0.439745 0.698752 C -4.322138 1.484501 1.577945 C -6.961269 0.619927 1.036932 C -6.694911 -1.936700 -1.119731 C -3.928704 -2.296964 -1.591094 C -6.241429 -2.925241 -1.979707 C -4.874065 -3.097852 -2.212972 H -2.863208 -2.434691 -1.775086 H -4.541663 -3.879203 -2.896819 H -6.957383 -3.574079 -2.484624 H -7.762978 -1.796152 -0.948196 C -5.415022 2.095526 2.173131 C -6.720475 1.673731 1.905177 H -3.305454 1.815790 1.789279 H -5.250503 2.923269 2.863376 H -7.556746 2.178129 2.389764 H -7.980165 0.284424 0.838838 End BondOrders 1 53 1.0 1 6 1.5 1 2 1.5 2 9 1.0 2 3 1.5 3 4 1.5 3 7 1.0 4 50 1.0 4 5 1.5 5 51 1.0 5 6 1.5 6 52 1.0 7 10 1.5 7 8 1.5 8 13 1.5 8 9 1.0 9 14 1.0 10 49 1.0 10 11 1.5 11 48 1.0 11 12 1.5 12 47 1.0 12 13 1.5 13 46 1.0 14 19 1.5 14 15 1.0 15 16 1.5 15 36 1.0 16 22 1.0 16 17 1.5 17 20 1.0 17 18 1.0 18 19 1.5 18 37 1.0 19 23 1.0 20 21 3.0 22 75 1.0 22 78 1.0 23 24 1.0 23 27 1.0 24 31 1.5 24 25 1.5 25 28 1.5 25 26 1.0 26 35 1.5 26 27 1.5 27 32 1.5 28 44 1.0 28 29 1.5 29 43 1.0 29 30 1.5 30 42 1.0 30 31 1.5 31 45 1.0 32 38 1.0 32 33 1.5 33 39 1.0 33 34 1.5 34 40 1.0 34 35 1.5 35 41 1.0 36 54 3.0 37 58 1.0 37 55 1.0 55 62 1.5 55 56 1.5 56 61 1.5 56 57 1.0 57 60 1.5 57 58 1.5 58 59 1.5 59 65 1.0 59 63 1.5 60 68 1.0 60 64 1.5 61 71 1.0 61 69 1.5 62 74 1.0 62 70 1.5 63 66 1.0 63 64 1.5 64 67 1.0 69 72 1.0 69 70 1.5 70 73 1.0 75 82 1.5 75 76 1.5 76 81 1.5 76 77 1.0 77 80 1.5 77 78 1.5 78 79 1.5 79 91 1.0 79 89 1.5 80 94 1.0 80 90 1.5 81 88 1.0 81 83 1.5 82 85 1.0 82 84 1.5 83 87 1.0 83 84 1.5 84 86 1.0 89 92 1.0 89 90 1.5 90 93 1.0 End End Properties NormalModes Yes End Engine DFTB ResourcesDir DFTB.org/mio-1-1 Properties Excitations SingleOrbTrans PrintLowest 5 End TDDFTB Calc Singlet Lowest 5 End TDDFTBGradients Excitation 1 End End End EndEngine eor