The Effect of Axial and Helical Chirality on Circularly Polarized Luminescence. Lessons Learned from Tethered Twistacenes. Anjan Bedi,* ‖†a Gal Schwartz,‖b Uri Hannanel,b Amit Manor,a Israa Shioukhi,a Gil Markovichb and Ori Gidron* a a Institute of Chemistry, Center for Nanoscience and Nanotechnology and the Cazalli Institute, The Hebrew University of Jerusalem, Jerusalem 9190401, Israel. E-mail: ori.gidron@mail.huji.ac.il. b School of Chemistry, Raymond and Beverly Sackler Faculty of Exact Sciences, Tel Aviv University, Tel Aviv 6997801, Israel. Email: gilmar@post.tau.ac.il. † Present address: Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur, 603203, Tamil Nadu, India. ‖ These authors contributed equally. Optimized geometries of M-Ant-n at singlet ground state (S0) M-Ant-10 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248063 1.968637 -0.107264 2 6 0 0.707354 0.604696 -0.048689 3 6 0 -1.085818 2.258273 -0.074208 4 6 0 -0.222937 -0.419090 -0.042927 5 6 0 -1.621935 -0.152140 -0.050163 6 6 0 -2.070967 1.221244 -0.022924 7 6 0 -3.441116 1.489225 0.052512 8 6 0 -4.394570 0.461304 0.063710 9 6 0 -3.949743 -0.909229 -0.047118 10 6 0 -2.576024 -1.178804 -0.081560 11 6 0 -5.795414 0.718382 0.180022 12 6 0 -6.704831 -0.306581 0.149241 13 6 0 -6.270319 -1.651227 -0.041025 14 6 0 -4.934020 -1.944184 -0.116484 15 1 0 -6.126031 1.747839 0.296423 16 1 0 -7.767072 -0.096617 0.240097 17 1 0 -7.007578 -2.447556 -0.096141 18 1 0 -4.598495 -2.971992 -0.233125 19 1 0 -1.421540 3.292413 -0.090315 20 1 0 0.115003 -1.451435 -0.029363 21 1 0 -3.776948 2.523112 0.103672 22 1 0 -2.239660 -2.212332 -0.133467 23 1 0 0.987619 2.762113 -0.147003 24 6 0 2.103575 0.332317 -0.030049 25 6 0 3.301634 0.118888 -0.010489 26 6 0 4.701821 -0.141193 0.012009 27 6 0 5.629574 0.919908 -0.017914 28 6 0 5.184881 -1.464665 0.064804 29 6 0 6.997000 0.660637 0.004360 30 1 0 5.262892 1.940975 -0.058525 31 6 0 6.554098 -1.714212 0.086876 32 1 0 4.474543 -2.285349 0.088088 33 1 0 7.700922 1.488188 -0.019206 34 1 0 6.912521 -2.739286 0.127685 35 6 0 7.464843 -0.654944 0.056791 36 1 0 8.532939 -0.853525 0.074107 --------------------------------------------------------------------- M-Ant-20 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.994594 0.659501 0.011432 2 6 0 6.551014 -1.711410 0.168873 3 6 0 5.627459 0.917398 -0.032475 4 1 0 7.698712 1.486045 -0.032975 5 6 0 5.182077 -1.463267 0.125363 6 1 0 6.909121 -2.734418 0.247290 7 6 0 4.699492 -0.142452 0.023881 8 1 0 5.261166 1.936432 -0.110512 9 1 0 4.471611 -2.283002 0.169229 10 6 0 3.299603 0.116322 -0.020564 11 6 0 2.101819 0.328767 -0.059437 12 6 0 0.247370 1.961222 -0.213883 13 6 0 0.705991 0.600660 -0.096706 14 6 0 -1.084811 2.254490 -0.147906 15 6 0 -0.224927 -0.422750 -0.085161 16 6 0 -1.623466 -0.153783 -0.099762 17 6 0 -2.068889 1.219965 -0.045403 18 6 0 -3.433196 1.486985 0.105081 19 6 0 -4.386626 0.458887 0.127164 20 6 0 -3.953131 -0.901903 -0.093582 21 6 0 -2.581424 -1.175468 -0.162415 22 6 0 -5.775684 0.703011 0.358091 23 6 0 -6.689465 -0.317143 0.296469 24 6 0 -6.277751 -1.629273 -0.080539 25 6 0 -4.947254 -1.920468 -0.231101 26 1 0 -6.093060 1.717115 0.589401 27 1 0 -7.023457 -2.412076 -0.189669 28 1 0 -4.624604 -2.932740 -0.462954 29 1 0 -1.420005 3.288424 -0.180195 30 1 0 0.111887 -1.455187 -0.057906 31 1 0 -3.763985 2.518708 0.207212 32 1 0 -2.250245 -2.206765 -0.266026 33 1 0 0.986837 2.751786 -0.293328 34 1 0 -7.742455 -0.118584 0.476622 35 6 0 7.461975 -0.653425 0.112165 36 1 0 8.529864 -0.850943 0.146297 --------------------------------------------------------------------- M-Ant-30 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.545276 -1.707818 0.245845 2 6 0 5.176882 -1.461313 0.181426 3 6 0 4.695529 -0.144253 0.034987 4 6 0 5.624199 0.913515 -0.044605 5 6 0 6.990783 0.657252 0.020392 6 1 0 6.902447 -2.727905 0.358974 7 1 0 4.465898 -2.279430 0.243393 8 1 0 5.258866 1.929659 -0.157197 9 1 0 7.695454 1.482142 -0.042364 10 6 0 3.296225 0.112913 -0.030949 11 6 0 2.098924 0.324015 -0.088714 12 6 0 0.703715 0.595012 -0.143941 13 6 0 0.245859 1.950067 -0.317562 14 6 0 -0.228044 -0.427998 -0.127888 15 6 0 -1.083533 2.248925 -0.218153 16 1 0 0.984958 2.736129 -0.435608 17 6 0 -1.625876 -0.155976 -0.149305 18 1 0 0.107153 -1.460556 -0.088357 19 6 0 -2.065578 1.218142 -0.065839 20 1 0 -1.418070 3.282507 -0.265124 21 6 0 -2.590047 -1.169415 -0.244142 22 6 0 -3.420236 1.482933 0.159734 23 6 0 -3.958404 -0.889681 -0.140030 24 1 0 -2.267262 -2.196682 -0.400586 25 6 0 -4.373476 0.454337 0.190968 26 1 0 -3.742852 2.510753 0.313940 27 6 0 -4.968378 -1.881068 -0.344095 28 6 0 -5.743246 0.676159 0.533957 29 6 0 -6.289265 -1.593580 -0.118125 30 1 0 -4.666661 -2.867012 -0.689631 31 6 0 -6.664037 -0.336020 0.440333 32 1 0 -6.039118 1.664229 0.878647 33 1 0 -7.048574 -2.353978 -0.279600 34 1 0 -7.701944 -0.156897 0.707336 35 6 0 7.456945 -0.651941 0.165696 36 1 0 8.524406 -0.848195 0.216226 --------------------------------------------------------------------- M-Ant-40 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241436 1.930910 -0.416058 2 6 0 0.702289 0.584466 -0.188986 3 6 0 -1.083186 2.237278 -0.283464 4 6 0 -0.231489 -0.438616 -0.170041 5 6 0 -1.629468 -0.163423 -0.197841 6 6 0 -2.060837 1.211124 -0.083530 7 6 0 -3.400963 1.474435 0.216087 8 6 0 -4.354786 0.446919 0.254110 9 6 0 -3.968584 -0.874235 -0.185708 10 6 0 -2.604527 -1.164049 -0.325492 11 6 0 -5.696593 0.642367 0.704391 12 6 0 -6.629362 -0.355008 0.577626 13 6 0 -6.312085 -1.538815 -0.151988 14 6 0 -5.004385 -1.824484 -0.452624 15 1 0 -5.960197 1.594498 1.158786 16 1 0 -7.646203 -0.198766 0.927629 17 1 0 -7.092682 -2.264912 -0.361881 18 1 0 -4.734100 -2.774336 -0.907916 19 1 0 -1.416982 3.270363 -0.343660 20 1 0 0.101749 -1.471390 -0.119988 21 1 0 -3.710799 2.496888 0.422843 22 1 0 -2.294815 -2.185815 -0.535251 23 1 0 0.979074 2.712018 -0.571373 24 6 0 2.096637 0.316152 -0.117090 25 6 0 3.293521 0.107884 -0.041623 26 6 0 4.692247 -0.145913 0.044758 27 6 0 5.173249 -1.458112 0.230739 28 6 0 5.620763 0.910405 -0.053827 29 6 0 6.541180 -1.701320 0.314947 30 1 0 4.462337 -2.275029 0.307472 31 6 0 6.986886 0.657441 0.031114 32 1 0 5.255625 1.922783 -0.196814 33 1 0 6.898047 -2.717649 0.458573 34 1 0 7.691404 1.481154 -0.046689 35 6 0 7.452685 -0.646937 0.215605 36 1 0 8.519778 -0.840618 0.281642 --------------------------------------------------------------------- Optimized geometries of M-1C2-Ant-n at singlet ground state (S0) M-1C2-Ant-10 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.864645 1.325709 -0.098959 2 6 0 3.073050 -0.093798 0.006533 3 6 0 1.601626 1.846068 -0.098029 4 6 0 1.980759 -0.938700 0.025582 5 6 0 0.649796 -0.430792 -0.014303 6 6 0 0.449541 0.999941 -0.034703 7 6 0 -0.853650 1.506237 0.008481 8 6 0 -1.972310 0.662059 0.032134 9 6 0 -1.774001 -0.768099 -0.031278 10 6 0 -0.468712 -1.275133 -0.033127 11 6 0 -3.307913 1.164106 0.116060 12 6 0 -4.382392 0.313749 0.098385 13 6 0 -4.188511 -1.091663 -0.045675 14 6 0 -2.923728 -1.616426 -0.088656 15 1 0 -3.454047 2.238654 0.197067 16 1 0 -5.392352 0.709119 0.164281 17 1 0 -5.053488 -1.747719 -0.091279 18 1 0 -2.772424 -2.690227 -0.169773 19 1 0 1.453288 2.921990 -0.149605 20 1 0 2.132540 -2.013207 0.075152 21 1 0 -1.003207 2.584023 0.024027 22 1 0 -0.318361 -2.352679 -0.049074 23 1 0 3.733102 1.974828 -0.148038 24 6 0 4.403728 -0.609939 0.056675 25 6 0 5.538147 -1.029603 0.101916 26 1 0 6.534509 -1.407092 0.141037 --------------------------------------------------------------------- M-1C2-Ant-20 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.375321 0.307980 0.195519 2 6 0 -4.190259 -1.076724 -0.091212 3 6 0 -3.299347 1.156426 0.231401 4 6 0 -2.928023 -1.602798 -0.176806 5 6 0 -1.774877 -0.765038 -0.062161 6 6 0 -1.968707 0.661493 0.064465 7 6 0 -0.850403 1.505527 0.017458 8 6 0 0.450063 0.997149 -0.068808 9 6 0 0.648502 -0.433386 -0.028083 10 6 0 -0.470995 -1.275837 -0.065747 11 6 0 1.601725 1.837016 -0.195439 12 6 0 2.863748 1.313309 -0.197435 13 6 0 3.070636 -0.094760 0.013052 14 6 0 1.978434 -0.939372 0.051423 15 1 0 1.453802 2.909302 -0.298340 16 1 0 3.732422 1.956537 -0.295471 17 1 0 2.129210 -2.010575 0.150495 18 1 0 -3.440108 2.222556 0.393022 19 1 0 -2.781657 -2.668113 -0.338605 20 1 0 -0.997870 2.583258 0.048565 21 1 0 -0.322803 -2.353320 -0.097638 22 1 0 -5.058527 -1.723667 -0.182246 23 1 0 -5.381572 0.696534 0.326421 24 6 0 4.400474 -0.606032 0.112615 25 6 0 5.533974 -1.021138 0.202189 26 1 0 6.529354 -1.395399 0.279198 --------------------------------------------------------------------- M-1C2-Ant-30 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.363688 0.298428 0.291585 2 6 0 -4.193206 -1.051735 -0.135361 3 6 0 -3.285133 1.143557 0.346082 4 6 0 -2.935233 -1.579971 -0.264190 5 6 0 -1.776399 -0.759942 -0.093081 6 6 0 -1.962760 0.660466 0.096936 7 6 0 -0.844971 1.504277 0.026964 8 6 0 0.450851 0.992493 -0.102499 9 6 0 0.646327 -0.437737 -0.041994 10 6 0 -0.474865 -1.277017 -0.098703 11 6 0 1.601952 1.821839 -0.291974 12 6 0 2.862155 1.292480 -0.294980 13 6 0 3.066825 -0.096803 0.019172 14 6 0 1.974477 -0.940618 0.076856 15 1 0 1.454908 2.888133 -0.445831 16 1 0 3.731289 1.925798 -0.441432 17 1 0 2.123496 -2.006383 0.225034 18 1 0 -3.417016 2.195604 0.587681 19 1 0 -2.797115 -2.631084 -0.506160 20 1 0 -0.988986 2.581886 0.073894 21 1 0 -0.330262 -2.354361 -0.146839 22 1 0 -5.066893 -1.683462 -0.270880 23 1 0 -5.363809 0.675729 0.486550 24 6 0 4.395123 -0.599622 0.167648 25 6 0 5.527326 -1.006479 0.301164 26 1 0 6.521699 -1.373558 0.416243 --------------------------------------------------------------------- M-1C2-Ant-40 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859759 1.263839 -0.390932 2 6 0 3.061539 -0.099255 0.024868 3 6 0 1.602025 1.800916 -0.386968 4 6 0 1.969135 -0.942159 0.102118 5 6 0 0.643349 -0.443769 -0.055549 6 6 0 0.451948 0.986054 -0.135257 7 6 0 -0.837460 1.502407 0.037459 8 6 0 -1.954510 0.658853 0.129724 9 6 0 -1.778421 -0.752877 -0.123703 10 6 0 -0.480178 -1.278608 -0.131576 11 6 0 -3.265604 1.125162 0.459452 12 6 0 -4.347733 0.284777 0.385375 13 6 0 -4.197004 -1.017046 -0.178023 14 6 0 -2.944964 -1.548065 -0.350315 15 1 0 -3.385355 2.157349 0.780080 16 1 0 -5.339534 0.646333 0.642596 17 1 0 -5.078012 -1.627503 -0.356973 18 1 0 -2.818138 -2.579155 -0.671528 19 1 0 1.456008 2.858873 -0.591113 20 1 0 2.115963 -2.000318 0.298938 21 1 0 -0.976657 2.579794 0.100594 22 1 0 -0.340570 -2.355707 -0.196281 23 1 0 3.729329 1.883561 -0.585116 24 6 0 4.387731 -0.590492 0.221011 25 6 0 5.518071 -0.986268 0.397233 26 1 0 6.510862 -1.344039 0.549302 --------------------------------------------------------------------- Optimized geometries of M,M-2Ant-n at singlet ground state (S0) M,M-2Ant-10 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.708517 2.001418 -0.052747 2 6 0 -3.259731 0.631768 -0.047627 3 6 0 -5.039916 2.297265 0.003120 4 6 0 -4.197175 -0.386855 -0.070231 5 6 0 -5.593429 -0.109610 -0.054915 6 6 0 -6.031774 1.265226 0.026159 7 6 0 -7.398949 1.539469 0.123959 8 6 0 -8.359589 0.518014 0.106939 9 6 0 -7.925966 -0.850759 -0.057459 10 6 0 -6.554713 -1.128454 -0.114342 11 6 0 -9.757240 0.780498 0.245498 12 6 0 -10.674170 -0.236578 0.186198 13 6 0 -10.251389 -1.576475 -0.056412 14 6 0 -8.918046 -1.875916 -0.154858 15 1 0 -10.079413 1.807258 0.402012 16 1 0 -11.733958 -0.022693 0.294542 17 1 0 -10.994970 -2.365022 -0.133289 18 1 0 -8.590972 -2.901070 -0.311508 19 1 0 -5.368838 3.333362 0.027338 20 1 0 -3.865710 -1.420923 -0.096942 21 1 0 -7.727118 2.572967 0.215456 22 1 0 -6.225904 -2.161539 -0.206448 23 1 0 -2.963497 2.790340 -0.070775 24 6 0 -1.869565 0.348103 -0.051994 25 6 0 -0.667150 0.127161 -0.051622 26 6 0 0.666973 -0.126617 -0.051678 27 6 0 1.869375 -0.347624 -0.052111 28 6 0 3.259514 -0.631320 -0.047641 29 6 0 3.708430 -2.000925 -0.052635 30 6 0 4.197109 0.387254 -0.070242 31 6 0 5.039742 -2.296899 0.003212 32 1 0 2.963392 -2.789844 -0.070618 33 6 0 5.593410 0.109949 -0.054871 34 1 0 3.865726 1.421350 -0.097006 35 6 0 6.031595 -1.264941 0.026183 36 1 0 5.368578 -3.333019 0.027469 37 6 0 6.554946 1.128633 -0.114216 38 6 0 7.398664 -1.539470 0.123905 39 6 0 7.926202 0.850682 -0.057339 40 1 0 6.226337 2.161790 -0.206256 41 6 0 8.359452 -0.518229 0.106895 42 1 0 7.726632 -2.573036 0.215332 43 6 0 8.918684 1.875551 -0.154578 44 6 0 9.756958 -0.781222 0.245325 45 6 0 10.252003 1.575708 -0.056204 46 1 0 8.591916 2.900834 -0.311048 47 6 0 10.674136 0.235551 0.186108 48 1 0 10.078822 -1.808102 0.401665 49 1 0 10.995871 2.363985 -0.132947 50 1 0 11.733858 0.021244 0.294360 --------------------------------------------------------------------- M,M-2Ant-20 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 10.259631 1.545537 -0.100791 2 6 0 10.651274 0.258645 0.372219 3 6 0 8.934631 1.836072 -0.296329 4 6 0 9.727742 -0.747927 0.485903 5 6 0 8.345922 -0.509140 0.212405 6 6 0 7.928931 0.836676 -0.109080 7 6 0 6.561011 1.114839 -0.222660 8 6 0 5.593597 0.106100 -0.108885 9 6 0 6.026149 -1.263986 0.048143 10 6 0 7.384617 -1.529712 0.242486 11 6 0 4.197756 0.385243 -0.139301 12 6 0 3.258832 -0.632068 -0.098254 13 6 0 3.708393 -2.001573 -0.113071 14 6 0 5.036463 -2.297090 -0.001917 15 1 0 3.867918 1.418985 -0.189129 16 1 0 2.964225 -2.790573 -0.152254 17 1 0 5.364425 -3.332792 0.042945 18 1 0 8.625330 2.832620 -0.602426 19 1 0 10.031756 -1.746202 0.791717 20 1 0 6.240198 2.138847 -0.402515 21 1 0 7.704950 -2.554233 0.421087 22 1 0 11.698838 0.064478 0.585758 23 1 0 11.014511 2.312968 -0.248422 24 6 0 1.869000 -0.347992 -0.106668 25 6 0 0.666623 -0.126605 -0.105738 26 6 0 -0.667368 0.127550 -0.105889 27 6 0 -1.869733 0.348993 -0.106717 28 6 0 -3.708398 2.003009 -0.113275 29 6 0 -3.259618 0.633242 -0.098302 30 6 0 -5.036741 2.298280 -0.001891 31 6 0 -4.198138 -0.384083 -0.139332 32 6 0 -5.593736 -0.104907 -0.108876 33 6 0 -6.026637 1.265044 0.048349 34 6 0 -7.385451 1.529894 0.242955 35 6 0 -8.346373 0.508671 0.212825 36 6 0 -7.928214 -0.836668 -0.109140 37 6 0 -6.560365 -1.114080 -0.222849 38 6 0 -9.728691 0.745720 0.486598 39 6 0 -10.651455 -0.261861 0.372692 40 6 0 -10.257577 -1.547794 -0.101051 41 6 0 -8.932563 -1.836987 -0.296823 42 1 0 -10.033683 1.743578 0.792846 43 1 0 -11.011514 -2.316126 -0.249086 44 1 0 -8.622301 -2.833074 -0.603400 45 1 0 -5.364841 3.333949 0.042997 46 1 0 -3.868182 -1.417773 -0.189162 47 1 0 -7.706358 2.554200 0.421806 48 1 0 -6.238983 -2.137857 -0.402953 49 1 0 -2.964152 2.791883 -0.152583 50 1 0 -11.699220 -0.069142 0.586371 --------------------------------------------------------------------- M,M-2Ant-30 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.259360 0.636470 -0.149553 2 6 0 -3.708586 2.006267 -0.174192 3 6 0 -4.199453 -0.378979 -0.208650 4 6 0 -5.031843 2.300308 -0.006954 5 1 0 -2.965897 2.795241 -0.234959 6 6 0 -5.593999 -0.096968 -0.162563 7 1 0 -3.871719 -1.411998 -0.281621 8 6 0 -6.018190 1.264873 0.070527 9 1 0 -5.358816 3.335226 0.058697 10 6 0 -6.569198 -1.090518 -0.329533 11 6 0 -7.363158 1.513943 0.360636 12 6 0 -7.931359 -0.813960 -0.158444 13 1 0 -6.259852 -2.098951 -0.596307 14 6 0 -8.324363 0.492889 0.316944 15 1 0 -7.672292 2.523098 0.625553 16 6 0 -8.955407 -1.774025 -0.430547 17 6 0 -9.681597 0.687999 0.720002 18 6 0 -10.266627 -1.502156 -0.138667 19 1 0 -8.672467 -2.722484 -0.880845 20 6 0 -10.613745 -0.304193 0.552712 21 1 0 -9.958715 1.638513 1.169727 22 1 0 -11.037177 -2.237793 -0.352723 23 1 0 -11.641922 -0.146200 0.866492 24 6 0 3.257571 -0.633340 -0.149635 25 6 0 3.708304 -2.002620 -0.174512 26 6 0 4.198730 0.381922 -0.208513 27 6 0 5.030920 -2.297502 -0.007803 28 1 0 2.965662 -2.791731 -0.235406 29 6 0 5.593764 0.099723 -0.162630 30 1 0 3.871442 1.415131 -0.281198 31 6 0 6.016979 -1.262554 0.069732 32 1 0 5.357412 -3.332574 0.057392 33 6 0 6.570838 1.092198 -0.328948 34 6 0 7.361144 -1.513832 0.359488 35 6 0 7.933098 0.813727 -0.158061 36 1 0 6.262896 2.101249 -0.595077 37 6 0 8.323338 -0.494332 0.316284 38 1 0 7.668862 -2.523577 0.623738 39 6 0 8.960206 1.771661 -0.429004 40 6 0 9.679437 -0.693466 0.719286 41 6 0 10.271349 1.496583 -0.137333 42 1 0 8.679482 2.721250 -0.878380 43 6 0 10.613400 0.296409 0.552761 44 1 0 9.954282 -1.644974 1.168235 45 1 0 11.044027 2.230190 -0.350273 46 1 0 11.641086 0.135109 0.866748 47 6 0 -1.869919 0.351502 -0.162486 48 6 0 -0.667667 0.129048 -0.161390 49 6 0 0.666047 -0.126026 -0.161404 50 6 0 1.868296 -0.348503 -0.162517 --------------------------------------------------------------------- M,M-2Ant-40 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.708348 -2.004063 -0.237812 2 6 0 3.255881 -0.635168 -0.203509 3 6 0 5.023203 -2.297973 -0.014745 4 6 0 4.200115 0.377323 -0.279664 5 6 0 5.593994 0.090981 -0.216995 6 6 0 6.004046 -1.260406 0.090543 7 6 0 7.328097 -1.491471 0.474629 8 6 0 8.291588 -0.473497 0.418333 9 6 0 7.938499 0.782512 -0.202868 10 6 0 6.584454 1.061049 -0.432863 11 6 0 9.612369 -0.618326 0.943157 12 6 0 10.560858 0.348395 0.726613 13 6 0 10.286146 1.430731 -0.160704 14 6 0 8.994597 1.684044 -0.547664 15 1 0 9.847151 -1.505756 1.526036 16 1 0 11.561357 0.231920 1.134353 17 1 0 11.082792 2.118552 -0.430454 18 1 0 8.753133 2.569327 -1.131122 19 1 0 5.347637 -3.332164 0.071099 20 1 0 3.876354 1.409771 -0.375434 21 1 0 7.618145 -2.480706 0.822931 22 1 0 6.294593 2.049354 -0.783603 23 1 0 2.968010 -2.793389 -0.320780 24 6 0 -10.278280 -1.440145 -0.163366 25 6 0 -10.561257 -0.361909 0.726312 26 6 0 -8.986697 -1.687855 -0.550669 27 6 0 -9.615755 0.608685 0.944394 28 6 0 -8.293197 0.470815 0.419637 29 6 0 -7.935566 -0.782901 -0.203584 30 6 0 -6.581710 -1.058099 -0.434037 31 6 0 -5.594392 -0.086264 -0.216909 32 6 0 -6.006057 1.264285 0.092106 33 6 0 -7.331394 1.491431 0.476893 34 6 0 -4.201352 -0.372218 -0.280027 35 6 0 -3.258995 0.640632 -0.203426 36 6 0 -3.708867 2.010426 -0.237245 37 6 0 -5.024786 2.302764 -0.013080 38 1 0 -3.876785 -1.404308 -0.376360 39 1 0 -2.968468 2.799547 -0.319912 40 1 0 -5.350082 3.336650 0.073738 41 1 0 -8.741743 -2.570968 -1.135864 42 1 0 -9.854163 1.494274 1.528690 43 1 0 -6.289526 -2.045236 -0.786049 44 1 0 -7.623781 2.479536 0.826522 45 1 0 -11.562505 -0.251083 1.133411 46 1 0 -11.071540 -2.131198 -0.435390 47 6 0 1.867352 -0.349374 -0.221512 48 6 0 0.665253 -0.125511 -0.220362 49 6 0 -0.668081 0.130788 -0.220369 50 6 0 -1.870179 0.354631 -0.221509 --------------------------------------------------------------------- Optimized geometries of M-Ant-n at first excited singlet state (S1) M-Ant-10 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.684821 0.688925 -0.060284 2 6 0 3.684637 -0.689068 0.060286 3 6 0 2.467102 1.390621 -0.084638 4 6 0 2.466918 -1.390634 0.084646 5 6 0 1.240532 -0.719214 0.023289 6 6 0 1.240586 0.719350 -0.023285 7 6 0 -0.000001 1.393073 -0.000001 8 6 0 -1.240587 0.719350 0.023285 9 6 0 -1.240533 -0.719214 -0.023288 10 6 0 -0.000001 -1.392930 0.000001 11 6 0 -2.467103 1.390621 0.084636 12 6 0 -3.684823 0.688925 0.060284 13 6 0 -3.684639 -0.689068 -0.060285 14 6 0 -2.466919 -1.390634 -0.084644 15 1 0 -2.470224 2.475076 0.147349 16 1 0 -4.620340 1.236731 0.105896 17 1 0 -4.620074 -1.237029 -0.105906 18 1 0 -2.469932 -2.475086 -0.147359 19 1 0 2.470223 2.475076 -0.147351 20 1 0 2.469930 -2.475086 0.147362 21 1 0 -0.000001 2.480490 -0.000001 22 1 0 -0.000001 -2.480346 0.000001 23 1 0 4.620072 -1.237029 0.105907 24 1 0 4.620338 1.236730 -0.105897 --------------------------------------------------------------------- M-Ant-20 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.682498 0.680869 0.120140 2 6 0 -3.681769 -0.681451 -0.120180 3 6 0 -2.465178 1.382844 0.168871 4 6 0 -2.464450 -1.382912 -0.168949 5 6 0 -1.239279 -0.718047 -0.046563 6 6 0 -1.239493 0.718568 0.046529 7 6 0 0.000000 1.393378 0.000001 8 6 0 1.239494 0.718568 -0.046527 9 6 0 1.239280 -0.718047 0.046562 10 6 0 0.000000 -1.392836 -0.000001 11 6 0 2.465179 1.382844 -0.168868 12 6 0 3.682499 0.680869 -0.120138 13 6 0 3.681770 -0.681451 0.120178 14 6 0 2.464451 -1.382913 0.168947 15 1 0 2.468604 2.461875 -0.293975 16 1 0 4.618042 1.222962 -0.211031 17 1 0 4.616990 -1.224154 0.211145 18 1 0 2.467451 -2.461931 0.294078 19 1 0 -2.468603 2.461875 0.293980 20 1 0 -2.467450 -2.461931 -0.294082 21 1 0 0.000000 2.480782 0.000002 22 1 0 0.000000 -2.480234 -0.000002 23 1 0 -4.616989 -1.224153 -0.211147 24 1 0 -4.618041 1.222961 0.211033 --------------------------------------------------------------------- M-Ant-30 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.678652 0.667485 0.179144 2 6 0 -3.677043 -0.668793 -0.179260 3 6 0 -2.461987 1.369915 0.252298 4 6 0 -2.460382 -1.370086 -0.252537 5 6 0 -1.237211 -0.716135 -0.069786 6 6 0 -1.237687 0.717247 0.069688 7 6 0 0.000000 1.393845 0.000000 8 6 0 1.237687 0.717247 -0.069688 9 6 0 1.237211 -0.716135 0.069786 10 6 0 0.000000 -1.392689 0.000000 11 6 0 2.461987 1.369915 -0.252298 12 6 0 3.678652 0.667485 -0.179144 13 6 0 3.677043 -0.668793 0.179260 14 6 0 2.460382 -1.370086 0.252537 15 1 0 2.465942 2.439964 -0.439178 16 1 0 4.614222 1.200146 -0.314635 17 1 0 4.611901 -1.202783 0.314999 18 1 0 2.463411 -2.440100 0.439498 19 1 0 -2.465941 2.439964 0.439178 20 1 0 -2.463412 -2.440100 -0.439497 21 1 0 0.000000 2.481225 0.000000 22 1 0 0.000000 -2.480055 0.000000 23 1 0 -4.611901 -1.202782 -0.314999 24 1 0 -4.614222 1.200146 0.314635 --------------------------------------------------------------------- M-Ant-40 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000834854 0.004344985 0.011452241 2 6 0.000633296 -0.004347167 -0.011364605 3 6 -0.000009670 -0.000114756 0.000015662 4 6 -0.000008393 0.000117462 -0.000017147 5 6 -0.000237375 -0.000452289 -0.000000756 6 6 -0.000238658 0.000449172 0.000000369 7 6 -0.000000020 -0.000521038 0.000000007 8 6 0.000238700 0.000449174 -0.000000390 9 6 0.000237422 -0.000452289 0.000000766 10 6 -0.000000021 0.000526479 -0.000000002 11 6 0.000009594 -0.000114779 -0.000015662 12 6 0.000834893 0.004345038 -0.011452224 13 6 -0.000633249 -0.004347217 0.011364586 14 6 0.000008314 0.000117491 0.000017148 15 1 -0.000112215 0.000003938 0.000005100 16 1 0.000070725 0.000102696 0.000040856 17 1 0.000069598 -0.000101762 -0.000040799 18 1 -0.000112719 -0.000004698 -0.000005163 19 1 0.000112222 0.000003938 -0.000005101 20 1 0.000112725 -0.000004690 0.000005169 21 1 0.000000006 0.000080077 0.000000005 22 1 0.000000006 -0.000080703 -0.000000004 23 1 -0.000069604 -0.000101763 0.000040801 24 1 -0.000070725 0.000102700 -0.000040856 ------------------------------------------------------------------- Optimized geometries of M-1C2-Ant-n at first excited singlet state (S1) M-1C2-Ant-10 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031593 0.000200664 0.002909301 2 6 0.000071673 -0.000173911 -0.002891988 3 6 -0.000007596 0.000021254 -0.000002365 4 6 0.000006080 -0.000022728 0.000000739 5 6 -0.000006934 0.000007538 -0.000000639 6 6 0.000005458 -0.000008546 0.000000640 7 6 -0.000008948 0.000026332 0.000000600 8 6 0.000022070 -0.000013568 -0.000001577 9 6 0.000000994 0.000015710 0.000000983 10 6 0.000007265 -0.000026047 -0.000000920 11 6 -0.000027516 0.000011017 0.000001273 12 6 -0.000025801 0.000295566 -0.002921230 13 6 0.000011083 -0.000295658 0.002914452 14 6 -0.000009703 -0.000014542 -0.000001024 15 1 0.000003883 0.000000598 0.000000240 16 1 -0.000003656 -0.000005074 -0.000000335 17 1 -0.000004675 0.000004232 0.000000239 18 1 0.000004073 0.000001292 0.000000057 19 1 -0.000003690 -0.000001442 0.000000344 20 1 -0.000001114 -0.000000511 0.000000236 21 1 0.000001468 -0.000006019 0.000000125 22 1 -0.000000138 0.000005887 0.000000082 23 1 0.000003254 -0.000000265 0.000000416 24 6 -0.000074675 -0.000012815 -0.000009430 25 6 0.000058831 -0.000003949 -0.000013731 26 1 0.000009907 -0.000005016 0.000013512 ------------------------------------------------------------------- M-1C2-Ant-20 -------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080077 0.001194196 -0.005798137 2 6 0.000086652 -0.001193741 0.005774264 3 6 -0.000007400 -0.000005592 -0.000001298 4 6 0.000001411 0.000003727 0.000001368 5 6 -0.000007594 0.000000151 0.000002199 6 6 0.000012236 0.000003683 -0.000002954 7 6 -0.000014275 0.000002484 0.000000393 8 6 0.000013718 -0.000000233 0.000000513 9 6 -0.000009420 -0.000002207 -0.000001950 10 6 0.000006601 -0.000003517 -0.000000128 11 6 -0.000011163 -0.000003957 0.000001731 12 6 -0.000186930 0.000846196 0.005814568 13 6 0.000196161 -0.000838713 -0.005792005 14 6 0.000000608 -0.000002222 -0.000000716 15 1 -0.000001910 0.000000666 -0.000000197 16 1 -0.000001798 -0.000000509 -0.000000225 17 1 -0.000002071 -0.000000914 0.000001351 18 1 0.000002801 0.000001619 0.000000562 19 1 0.000002703 -0.000000957 -0.000000122 20 1 0.000000952 0.000000763 0.000000414 21 1 0.000000174 -0.000000500 0.000000443 22 1 0.000001304 0.000001306 -0.000000049 23 1 0.000001224 -0.000001042 -0.000000141 24 6 0.000001698 -0.000001174 -0.000000040 25 6 -0.000005197 0.000000477 -0.000000154 26 1 -0.000000408 0.000000011 0.000000308 ------------------------------------------------------------------- M-1C2-Ant-30 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182564 0.002687064 -0.008562090 2 6 0.000197433 -0.002686312 0.008505710 3 6 -0.000006557 -0.000008772 -0.000001089 4 6 -0.000001999 0.000005693 0.000002406 5 6 -0.000005060 -0.000005125 0.000000378 6 6 0.000006016 0.000008732 -0.000001161 7 6 -0.000011323 0.000004874 0.000001322 8 6 0.000011103 0.000006095 -0.000001251 9 6 -0.000002752 -0.000007887 -0.000000588 10 6 0.000003489 -0.000005889 -0.000000282 11 6 -0.000009393 -0.000006365 0.000002901 12 6 -0.000429540 0.001919322 0.008692350 13 6 0.000432067 -0.001910212 -0.008638381 14 6 -0.000002853 0.000000229 -0.000000584 15 1 -0.000002913 0.000002049 -0.000000062 16 1 -0.000002355 0.000000705 0.000000070 17 1 -0.000001596 -0.000002431 0.000000966 18 1 0.000002778 0.000003351 0.000001324 19 1 0.000003393 -0.000002412 -0.000000971 20 1 0.000000726 0.000001789 0.000000590 21 1 0.000000460 -0.000001442 -0.000001049 22 1 0.000002012 0.000000284 -0.000000357 23 1 0.000002039 0.000000010 0.000000552 24 6 0.000002359 -0.000002178 0.000000020 25 6 -0.000004700 -0.000001472 0.000000030 26 1 -0.000000270 0.000000300 -0.000000753 ------------------------------------------------------------------- M-1C2-Ant-40 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000746558 0.003429017 0.011531513 2 6 0.000752138 -0.003421396 -0.011422979 3 6 -0.000004217 -0.000005526 0.000004083 4 6 -0.000006348 -0.000000016 -0.000001192 5 6 0.000002728 -0.000007297 -0.000002812 6 6 0.000003586 0.000004421 0.000002100 7 6 -0.000005283 0.000001648 0.000000681 8 6 0.000000663 0.000006582 -0.000003773 9 6 0.000001834 -0.000003344 0.000004100 10 6 -0.000002036 -0.000002582 -0.000000197 11 6 -0.000003295 -0.000008364 -0.000002278 12 6 -0.000325006 0.004774227 -0.011156923 13 6 0.000337938 -0.004773364 0.011045334 14 6 -0.000005008 0.000005040 0.000003729 15 1 0.000002275 0.000001443 0.000001213 16 1 0.000001776 -0.000000725 0.000000542 17 1 0.000001624 0.000000362 -0.000000199 18 1 0.000002627 -0.000001094 -0.000001274 19 1 -0.000001891 0.000001024 -0.000000622 20 1 -0.000001411 -0.000000892 0.000001357 21 1 0.000000536 0.000000790 0.000000161 22 1 0.000000417 -0.000000426 -0.000001533 23 1 -0.000002199 0.000000809 -0.000000003 24 6 0.000002363 0.000000019 -0.000000527 25 6 -0.000006796 -0.000001439 -0.000000054 26 1 -0.000000457 0.000001083 -0.000000450 ------------------------------------------------------------------- Optimized geometries of of M,M-2Ant-n at first excited singlet state (S1) M,M-2Ant-10 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013903 0.000032479 0.003169969 2 6 -0.000032232 -0.000050410 -0.003157532 3 6 0.000001667 0.000006876 -0.000000857 4 6 0.000015109 0.000002359 -0.000001748 5 6 -0.000011875 0.000024448 0.000001957 6 6 0.000029519 -0.000022762 -0.000001891 7 6 -0.000033227 0.000003222 0.000000592 8 6 0.000037314 -0.000009131 -0.000003823 9 6 0.000009768 0.000022674 0.000003311 10 6 -0.000011926 -0.000014452 -0.000001885 11 6 -0.000042641 -0.000015564 0.000000689 12 6 -0.000177211 0.000554150 -0.003167776 13 6 0.000210620 -0.000542298 0.003154303 14 6 -0.000034697 -0.000007610 0.000000369 15 1 0.000007137 0.000001292 -0.000000088 16 1 -0.000001974 -0.000008927 -0.000000978 17 1 -0.000006659 0.000005544 0.000001029 18 1 0.000006238 0.000003570 0.000000313 19 1 -0.000002503 -0.000004021 0.000001074 20 1 -0.000007033 0.000000071 0.000001190 21 1 0.000003703 -0.000002083 0.000000639 22 1 0.000000821 0.000003812 0.000001260 23 1 0.000003191 -0.000004282 0.000000010 24 6 -0.000030964 0.000029320 -0.000001443 25 6 0.000050117 0.000000260 0.000003752 26 6 -0.000059506 -0.000011008 -0.000001026 27 6 0.000038155 -0.000003701 -0.000004181 28 6 0.000135390 0.000071528 -0.003143055 29 6 -0.000108628 -0.000066838 0.003155406 30 6 -0.000020053 -0.000001237 -0.000001949 31 6 -0.000002884 -0.000009105 -0.000000994 32 1 -0.000003288 0.000004738 -0.000000294 33 6 0.000012955 -0.000026397 0.000002187 34 1 0.000007167 0.000000392 0.000001178 35 6 -0.000030497 0.000023702 -0.000001757 36 1 0.000003239 0.000003718 0.000000942 37 6 0.000010389 0.000014842 -0.000002154 38 6 0.000034378 -0.000003195 0.000000681 39 6 -0.000009618 -0.000024028 0.000003505 40 1 -0.000000613 -0.000003734 0.000001257 41 6 -0.000040317 0.000009354 -0.000004066 42 1 -0.000003887 0.000002010 0.000000615 43 6 0.000036501 0.000007828 0.000000513 44 6 0.000045368 0.000016808 0.000000702 45 6 -0.000314111 0.000503885 0.003142726 46 1 -0.000006494 -0.000003637 0.000000284 47 6 0.000278697 -0.000516516 -0.003152919 48 1 -0.000007487 -0.000001438 -0.000000086 49 1 0.000006907 -0.000005783 0.000001024 50 1 0.000002073 0.000009275 -0.000000974 ------------------------------------------------------------------- M,M-2Ant-20 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 10.202541 1.554220 -0.050096 2 6 0 10.589468 0.277850 0.423694 3 6 0 8.882476 1.835642 -0.273322 4 6 0 9.663655 -0.731522 0.521006 5 6 0 8.300020 -0.498128 0.228194 6 6 0 7.881864 0.833857 -0.103459 7 6 0 6.520591 1.102944 -0.242102 8 6 0 5.549385 0.089926 -0.131744 9 6 0 5.993224 -1.272765 0.035500 10 6 0 7.334994 -1.527279 0.244603 11 6 0 4.173163 0.359043 -0.174410 12 6 0 3.221104 -0.675172 -0.128202 13 6 0 3.686083 -2.035272 -0.136966 14 6 0 5.008295 -2.315279 -0.022139 15 1 0 3.831957 1.387016 -0.242607 16 1 0 2.950996 -2.831562 -0.179013 17 1 0 5.347532 -3.346243 0.021299 18 1 0 8.574183 2.829119 -0.586514 19 1 0 9.967376 -1.728403 0.828360 20 1 0 6.197404 2.122301 -0.437484 21 1 0 7.662036 -2.548760 0.422859 22 1 0 11.632134 0.083870 0.654437 23 1 0 10.953483 2.326684 -0.183239 24 6 0 1.860874 -0.394473 -0.138755 25 6 0 0.651808 -0.137932 -0.138516 26 6 0 -0.652707 0.138922 -0.138805 27 6 0 -1.861647 0.395945 -0.139651 28 6 0 -3.686431 2.036866 -0.140748 29 6 0 -3.222008 0.676538 -0.129658 30 6 0 -5.008891 2.316628 -0.025955 31 6 0 -4.173426 -0.357814 -0.174380 32 6 0 -5.549539 -0.088792 -0.132073 33 6 0 -5.993866 1.273919 0.033562 34 6 0 -7.335945 1.527688 0.242889 35 6 0 -8.300409 0.497753 0.227981 36 6 0 -7.881031 -0.834100 -0.102656 37 6 0 -6.519816 -1.102474 -0.241263 38 6 0 -9.664488 0.729607 0.521221 39 6 0 -10.589393 -0.280970 0.425116 40 6 0 -10.200294 -1.556890 -0.048222 41 6 0 -8.880272 -1.837096 -0.271654 42 1 0 -9.969199 1.726378 0.827994 43 1 0 -10.950265 -2.330447 -0.180758 44 1 0 -8.571001 -2.830423 -0.584312 45 1 0 -5.348403 3.347576 0.015971 46 1 0 -3.831989 -1.385797 -0.241059 47 1 0 -7.663639 2.549142 0.420139 48 1 0 -6.195980 -2.121810 -0.435637 49 1 0 -2.951365 2.833058 -0.184205 50 1 0 -11.632213 -0.088309 0.656111 --------------------------------------------------------------------- M,M-2Ant-30 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117736 -0.000178226 -0.009549403 2 6 0.000128893 0.000154763 0.009623575 3 6 -0.000006300 -0.000009796 -0.000004398 4 6 -0.000001250 0.000004302 -0.000001088 5 1 0.000001360 -0.000003058 -0.000000211 6 6 0.000003363 0.000023222 0.000006090 7 1 -0.000004266 0.000000047 0.000003285 8 6 0.000016739 -0.000017192 -0.000005295 9 1 -0.000002150 -0.000003016 0.000002010 10 6 -0.000013504 -0.000013081 -0.000005098 11 6 -0.000016350 0.000006853 0.000001011 12 6 0.000006625 0.000013821 0.000005512 13 1 0.000002315 0.000001702 0.000002658 14 6 0.000014037 -0.000010768 -0.000006462 15 1 0.000002523 -0.000001267 0.000001617 16 6 -0.000018596 -0.000005179 0.000000378 17 6 -0.000019108 -0.000005229 0.000001689 18 6 0.001582617 -0.004524388 0.008436411 19 1 0.000005139 0.000001926 0.000000313 20 6 -0.001568050 0.004545369 -0.008511883 21 1 0.000004780 0.000001245 -0.000000005 22 1 -0.000003030 0.000003546 0.000001510 23 1 -0.000000460 -0.000004794 -0.000001638 24 6 0.000988343 0.000453592 -0.009498300 25 6 -0.000999446 -0.000456235 0.009489071 26 6 0.000014972 0.000014482 -0.000003890 27 6 0.000003128 -0.000005313 -0.000001285 28 1 -0.000001133 0.000003003 -0.000000315 29 6 -0.000010655 -0.000023295 0.000006114 30 1 0.000003505 -0.000000061 0.000002965 31 6 -0.000014865 0.000015226 -0.000004767 32 1 0.000002548 0.000002873 0.000001954 33 6 0.000015079 0.000014494 -0.000005445 34 6 0.000011597 -0.000009149 0.000000818 35 6 -0.000005587 -0.000012939 0.000005011 36 1 -0.000002378 -0.000001732 0.000002418 37 6 -0.000007374 0.000013041 -0.000005093 38 1 -0.000002312 0.000001323 0.000001501 39 6 0.000014957 0.000004730 -0.000000021 40 6 0.000012672 0.000002613 0.000001079 41 6 -0.002474261 0.004199268 0.008400470 42 1 -0.000005071 -0.000001869 0.000000390 43 6 0.002457328 -0.004200682 -0.008391254 44 1 -0.000004557 -0.000001249 -0.000000138 45 1 0.000002923 -0.000003430 0.000001566 46 1 0.000000365 0.000004564 -0.000001650 47 6 -0.000049226 0.000026009 -0.000006595 48 6 0.000061985 -0.000007479 0.000012049 49 6 -0.000047668 0.000007131 -0.000005396 50 6 0.000037541 -0.000019718 -0.000001835 ------------------------------------------------------------------- M,M-2Ant-40 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.684188 -2.042253 -0.274936 2 6 0 3.217701 -0.682219 -0.253962 3 6 0 4.992440 -2.321001 -0.047022 4 6 0 4.177007 0.345316 -0.343338 5 6 0 5.549657 0.068854 -0.258689 6 6 0 5.966868 -1.273326 0.069475 7 6 0 7.268097 -1.490106 0.479060 8 6 0 8.233626 -0.460485 0.445488 9 6 0 7.889759 0.777094 -0.194738 10 6 0 6.547770 1.040473 -0.470366 11 6 0 9.525496 -0.595297 1.003054 12 6 0 10.477319 0.377892 0.814735 13 6 0 10.221566 1.450469 -0.072781 14 6 0 8.944655 1.684639 -0.508543 15 1 0 9.752260 -1.482057 1.588421 16 1 0 11.464217 0.265310 1.252328 17 1 0 11.016903 2.147684 -0.316909 18 1 0 8.714641 2.563420 -1.104306 19 1 0 5.328467 -3.350484 0.036727 20 1 0 3.843979 1.369591 -0.476829 21 1 0 7.563236 -2.476959 0.826962 22 1 0 6.262217 2.017612 -0.851486 23 1 0 2.952914 -2.838606 -0.361076 24 6 0 -10.214767 -1.457483 -0.075215 25 6 0 -10.477326 -0.388950 0.815528 26 6 0 -8.938402 -1.686789 -0.511926 27 6 0 -9.528035 0.587364 1.005112 28 6 0 -8.234706 0.458796 0.446700 29 6 0 -7.887514 -0.776573 -0.195950 30 6 0 -6.545995 -1.037519 -0.472464 31 6 0 -5.550540 -0.064878 -0.259700 32 6 0 -5.968318 1.276606 0.070145 33 6 0 -7.270442 1.490357 0.481051 34 6 0 -4.178449 -0.341804 -0.344743 35 6 0 -3.220882 0.685170 -0.255024 36 6 0 -3.684117 2.046565 -0.276294 37 6 0 -4.992935 2.324666 -0.046845 38 1 0 -3.845380 -1.366020 -0.478222 39 1 0 -2.952247 2.842170 -0.362782 40 1 0 -5.329199 3.354060 0.037600 41 1 0 -8.705820 -2.563336 -1.109895 42 1 0 -9.757383 1.472151 1.592540 43 1 0 -6.258923 -2.013700 -0.854817 44 1 0 -7.567025 2.476175 0.830736 45 1 0 -11.464638 -0.281666 1.253204 46 1 0 -11.007414 -2.157207 -0.321484 47 6 0 1.858730 -0.398346 -0.274391 48 6 0 0.650775 -0.138890 -0.273603 49 6 0 -0.653659 0.141302 -0.273910 50 6 0 -1.861558 0.400653 -0.275109 --------------------------------------------------------------------- ______________________________________________The end of document_____________________________________________