Cartesian coordinates for computational geometries Table of Contents ================= To locate a set of coordinates, please search for the following headings. The structures are defined in the pdf file also provided as Supporting Information. * TBAA′ * Benzene * Benzene·H+ (protonated) * Benzene·+ (radical cation) * Bp-Ph * Bp-Ph (1,2-R) * Bp-Ph (1,2-TS) * Bp-Ph (1,2-P) * Bp-Ph (1,2-FP) * Tp-Ph * Tp-Ph (1,2-R) * Tp-Ph (1,2-TS) * Tp-Ph (1,2-P) * Tp-Ph (1,2-FP) * Tp-Tp * Tp-Tp (1,2-R) * Tp-Tp (1,2-TS) * Tp-Tp (1,2-P) * Tp-Tp (1,2-FP) * Bp-Ph (AC-R) * Bp-Ph (AC-TS) * Bp-Ph (AC-P) * Bp-Ph (AC-P2) * Bp-Ph (FP) * Bp-Ph (AC-oR) * Bp-Ph (AC-oTS) * Bp-Ph (AC-oP) * Tp-Ph (AC-R) * Tp-Ph (AC-TS) * Tp-Ph (AC-P) * Tp-Ph (AC-P2) * Tp-Ph (FP) * Tp-Ph (AC-oR) * Tp-Ph (AC-oTS) * Tp-Ph (AC-oP) * Tp-Tp (AC-R) * Tp-Tp (AC-TS) * Tp-Tp (AC-P) * Tp-Tp (AC-P2) * Tp-Tp (FP) * Tp-Tp (AC-oR) * Tp-Tp (AC-oTS) * Tp-Tp (AC-oP) * Bp-Ph (RC-R) * Bp-Ph (RC-TS) * Bp-Ph (RC-P) * Tp-Ph (RC-R) * Tp-Ph (RC-TS) * Tp-Ph (RC-P) * Tp-Tp (RC-R) * Tp-Tp (RC-TS) * Tp-Tp (RC-P) TBAA′ --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -6.525880 2.027117 0.351031 2 6 0 -6.181419 1.000163 0.387763 3 6 0 -5.331609 -1.627446 0.610111 4 6 0 -4.824319 0.705204 0.121467 5 6 0 -7.089763 0.027911 0.743706 6 6 0 -6.655009 -1.302251 0.866914 7 6 0 -4.391516 -0.642319 0.212529 8 1 0 -8.126536 0.268111 0.957081 9 1 0 -5.001338 -2.644220 0.724554 10 6 0 -3.871002 1.764903 -0.181230 11 6 0 -2.005456 3.845089 -0.596491 12 6 0 -4.287950 3.069065 -0.465257 13 6 0 -2.473057 1.490212 -0.160064 14 6 0 -1.518559 2.548365 -0.275521 15 6 0 -3.375852 4.085311 -0.697210 16 1 0 -5.342890 3.303003 -0.544366 17 1 0 -3.742840 5.071869 -0.951431 18 6 0 -2.027398 0.111769 -0.116385 19 6 0 -1.132147 -2.515325 -0.424500 20 6 0 -0.625706 -0.161103 -0.224782 21 6 0 -2.980686 -0.947839 -0.055736 22 6 0 -2.484312 -2.268484 -0.269321 23 6 0 -0.179094 -1.487062 -0.387333 24 1 0 -0.801120 -3.536482 -0.537466 25 6 0 0.340638 0.902108 -0.116915 26 6 0 2.192026 2.933429 0.383174 27 6 0 -0.098844 2.248973 -0.078057 28 6 0 1.737675 0.588892 -0.001859 29 6 0 2.671638 1.615147 0.277228 30 6 0 0.863674 3.243647 0.197208 31 1 0 0.556122 4.273082 0.283563 32 1 0 2.873702 3.748010 0.596178 33 6 0 2.206357 -0.760184 -0.230299 34 6 0 3.053875 -3.302320 -1.041934 35 6 0 3.610237 -1.054250 -0.231661 36 6 0 1.245718 -1.772933 -0.520043 37 6 0 1.701450 -3.029445 -0.925323 38 6 0 4.004516 -2.339621 -0.700976 39 1 0 1.000203 -3.807666 -1.203244 40 1 0 3.363293 -4.276049 -1.399824 41 8 0 -7.611785 -2.198035 1.258178 42 6 0 -7.235137 -3.554751 1.416551 43 1 0 -6.858065 -3.981966 0.477581 44 1 0 -8.141517 -4.084459 1.716998 45 1 0 -6.470098 -3.674365 2.195465 46 6 0 4.553078 -0.030553 0.243817 47 6 0 6.309255 1.972275 1.210413 48 6 0 4.075712 1.286467 0.482716 49 6 0 5.912759 -0.314550 0.530730 50 6 0 6.775494 0.664101 1.001181 51 6 0 4.986598 2.259176 0.959001 52 1 0 6.275454 -1.316358 0.390533 53 1 0 4.640597 3.265092 1.162599 54 1 0 6.994933 2.726639 1.583046 55 8 0 -1.091740 4.834478 -0.843117 56 8 0 -3.395274 -3.290215 -0.340416 57 8 0 5.341587 -2.600912 -0.841615 58 8 0 8.093061 0.455961 1.300313 59 6 0 -1.544910 6.099315 -1.296208 60 1 0 -2.161363 6.606403 -0.542382 61 1 0 -2.113994 6.012851 -2.230733 62 1 0 -0.642675 6.687166 -1.475987 63 6 0 -2.956717 -4.593138 -0.684900 64 1 0 -2.297762 -5.019645 0.082909 65 1 0 -2.438716 -4.601377 -1.652441 66 1 0 -3.862416 -5.199114 -0.755556 67 6 0 5.755061 -3.832081 -1.411569 68 1 0 5.465057 -4.688042 -0.788499 69 1 0 6.844333 -3.779679 -1.464753 70 1 0 5.349395 -3.964715 -2.422402 71 6 0 8.627858 -0.842840 1.111482 72 1 0 8.548860 -1.163621 0.064106 73 1 0 8.128368 -1.583280 1.750579 74 1 0 9.681150 -0.776682 1.391601 --------------------------------------------------------------------- Benzene --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.399482 0.000000 2 6 0 1.211987 0.699741 0.000000 3 6 0 1.211987 -0.699741 0.000000 4 6 0 0.000000 -1.399482 0.000000 5 6 0 -1.211987 -0.699741 0.000000 6 6 0 -1.211987 0.699741 0.000000 7 1 0 0.000000 2.485688 0.000000 8 1 0 2.152669 1.242844 0.000000 9 1 0 2.152669 -1.242844 0.000000 10 1 0 0.000000 -2.485688 0.000000 11 1 0 -2.152669 -1.242844 0.000000 12 1 0 -2.152669 1.242844 0.000000 --------------------------------------------------------------------- Benzene·H+ (protonated) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.253615 0.591990 2 6 0 0.000000 1.253615 0.591990 3 6 0 0.000000 1.240397 -0.780498 4 6 0 0.000000 0.000000 -1.454493 5 6 0 0.000000 -1.240397 -0.780498 6 1 0 0.000000 -2.189118 1.142682 7 1 0 0.000000 2.189118 1.142682 8 1 0 0.000000 2.162104 -1.350322 9 1 0 0.000000 0.000000 -2.540622 10 1 0 0.000000 -2.162104 -1.350322 11 6 0 0.000000 0.000000 1.357640 12 1 0 -0.848762 0.000000 2.070014 13 1 0 0.848762 0.000000 2.070014 --------------------------------------------------------------------- Benzene·+ (radical cation) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117151 -0.884577 0.000000 2 6 0 -1.345965 0.468127 0.000000 3 6 0 -0.230920 1.365004 0.000000 4 6 0 1.117151 0.884577 0.000000 5 6 0 1.345965 -0.468127 0.000000 6 6 0 0.230920 -1.365004 0.000000 7 1 0 -1.934574 -1.596152 0.000000 8 1 0 -2.351947 0.871266 0.000000 9 1 0 -0.411862 2.435329 0.000000 10 1 0 1.934574 1.596152 0.000000 11 1 0 2.351947 -0.871266 0.000000 12 1 0 0.411862 -2.435329 0.000000 --------------------------------------------------------------------- Bp-Ph --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.413863 2.861502 0.470177 2 6 0 -0.637683 2.628867 -0.253635 3 6 0 1.335879 2.031044 -2.130852 4 6 0 0.196625 1.518171 -0.038507 5 6 0 -0.493836 3.425297 -1.393368 6 6 0 0.493836 3.129063 -2.337200 7 6 0 1.187488 1.233418 -0.994330 8 1 0 -1.155349 4.273857 -1.543535 9 1 0 0.608079 3.747425 -3.222776 10 1 0 1.850812 0.387767 -0.841405 11 1 0 2.112143 1.796645 -2.853799 12 6 0 -0.196625 -1.518171 -0.038507 13 6 0 -0.493836 -3.129063 -2.337200 14 6 0 0.637683 -2.628867 -0.253635 15 6 0 -1.187488 -1.233418 -0.994330 16 6 0 -1.335879 -2.031044 -2.130852 17 6 0 0.493836 -3.425297 -1.393368 18 1 0 1.413863 -2.861502 0.470177 19 1 0 -1.850812 -0.387767 -0.841405 20 1 0 -2.112143 -1.796645 -2.853799 21 1 0 1.155349 -4.273857 -1.543535 22 1 0 -0.608079 -3.747425 -3.222776 23 6 0 0.064910 0.706116 1.208382 24 6 0 0.111528 1.380452 2.442385 25 1 0 0.224995 2.460677 2.442109 26 6 0 0.052173 0.696339 3.656669 27 1 0 0.097967 1.246455 4.591979 28 6 0 -0.052173 -0.696339 3.656669 29 1 0 -0.097967 -1.246455 4.591979 30 6 0 -0.111528 -1.380452 2.442385 31 1 0 -0.224995 -2.460677 2.442109 32 6 0 -0.064910 -0.706116 1.208382 --------------------------------------------------------------------- Bp-Ph (1,2-R) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.517298 1.025642 1.701822 2 6 0 -2.594706 0.297499 0.902647 3 6 0 -2.776201 -1.658747 -1.089335 4 6 0 -1.618143 0.258530 -0.123929 5 6 0 -3.628699 -0.630519 0.934866 6 6 0 -3.726759 -1.607826 -0.062868 7 6 0 -1.729206 -0.744851 -1.116881 8 1 0 -4.355723 -0.597648 1.739541 9 1 0 -4.540596 -2.325750 -0.041163 10 1 0 -1.022152 -0.788251 -1.936661 11 1 0 -2.856522 -2.407705 -1.870156 12 6 0 1.453139 -0.371733 -0.228211 13 6 0 2.764915 -2.614045 0.819758 14 6 0 1.934353 -1.368090 -1.085076 15 6 0 1.643279 -0.492369 1.154750 16 6 0 2.292542 -1.614045 1.675228 17 6 0 2.586372 -2.487761 -0.560312 18 1 0 1.800342 -1.278410 -2.159526 19 1 0 1.283920 0.279228 1.829227 20 1 0 2.429073 -1.703489 2.748540 21 1 0 2.950161 -3.259171 -1.232004 22 1 0 3.268653 -3.485396 1.226509 23 6 0 -0.533640 1.229465 -0.145041 24 6 0 -0.671038 2.486181 0.446744 25 1 0 -1.602186 2.767880 0.922731 26 6 0 0.355114 3.429077 0.389166 27 1 0 0.190692 4.397840 0.852359 28 6 0 1.589051 3.189994 -0.270571 29 1 0 2.346893 3.964335 -0.299101 30 6 0 1.786330 1.980255 -0.863842 31 1 0 2.711460 1.754270 -1.384959 32 6 0 0.771632 0.890006 -0.816022 33 1 0 0.547518 0.646886 -1.868009 --------------------------------------------------------------------- Bp-Ph (1,2-TS) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.863713 -1.733465 -0.445046 2 6 0 -1.832184 -1.276982 -0.265924 3 6 0 -4.334800 -0.149477 0.247951 4 6 0 -1.935117 0.113429 -0.069857 5 6 0 -2.963976 -2.090995 -0.197870 6 6 0 -4.218418 -1.531036 0.059435 7 6 0 -3.205822 0.665930 0.183178 8 1 0 -2.863478 -3.162446 -0.341062 9 1 0 -5.099021 -2.164130 0.107913 10 1 0 -3.317470 1.739071 0.301360 11 1 0 -5.307539 0.295258 0.434095 12 6 0 1.871464 -0.021766 -0.336082 13 6 0 3.352788 -2.089460 0.803182 14 6 0 2.480886 -0.990636 -1.162257 15 6 0 1.997763 -0.101202 1.065316 16 6 0 2.739541 -1.131387 1.624736 17 6 0 3.222312 -2.017468 -0.587530 18 1 0 2.378339 -0.933830 -2.241373 19 1 0 1.526261 0.634838 1.705796 20 1 0 2.841919 -1.191589 2.702817 21 1 0 3.695270 -2.757980 -1.223282 22 1 0 3.930002 -2.892076 1.250634 23 6 0 -0.732663 0.971236 -0.122934 24 6 0 -0.595229 2.122864 0.623415 25 1 0 -1.384482 2.412828 1.308808 26 6 0 0.554254 2.970694 0.522924 27 1 0 0.581122 3.879393 1.115307 28 6 0 1.590019 2.665450 -0.311197 29 1 0 2.451796 3.314885 -0.413560 30 6 0 0.346200 0.629788 -1.031970 31 1 0 0.129374 -0.058905 -1.838989 32 6 0 1.527345 1.459111 -1.112750 33 1 0 2.123247 1.437429 -2.018203 --------------------------------------------------------------------- Bp-Ph (1,2-P) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.535988 -1.946078 0.472003 2 6 0 -2.465892 -1.432014 0.247542 3 6 0 -4.881296 -0.122247 -0.261099 4 6 0 -2.462909 -0.052383 -0.020940 5 6 0 -3.664728 -2.146372 0.261945 6 6 0 -4.875001 -1.494217 0.007247 7 6 0 -3.684348 0.595696 -0.273277 8 1 0 -3.652978 -3.209465 0.481167 9 1 0 -5.806846 -2.051010 0.019448 10 1 0 -3.703349 1.656511 -0.505796 11 1 0 -5.816018 0.389709 -0.467336 12 6 0 2.489969 0.086778 -0.280945 13 6 0 4.723340 -1.472945 0.362197 14 6 0 3.361936 -0.337219 -1.289356 15 6 0 2.735416 -0.272732 1.051891 16 6 0 3.851107 -1.049762 1.370198 17 6 0 4.477077 -1.116394 -0.966082 18 1 0 3.177150 -0.063605 -2.324348 19 1 0 2.060682 0.052176 1.838959 20 1 0 4.036738 -1.323503 2.404224 21 1 0 5.150687 -1.440778 -1.753132 22 1 0 5.590255 -2.076796 0.611803 23 6 0 -1.186767 0.708731 -0.042566 24 6 0 -1.109846 2.021638 0.495330 25 1 0 -2.006765 2.451505 0.932499 26 6 0 0.066091 2.796933 0.510111 27 1 0 0.044613 3.789988 0.944186 28 6 0 1.227948 2.272021 0.003711 29 1 0 2.153095 2.839704 0.012902 30 6 0 -0.022453 0.181655 -0.567934 31 6 0 1.249562 0.932076 -0.613061 32 1 0 1.340596 1.180502 -1.699534 33 1 0 -0.017601 -0.808789 -1.012505 --------------------------------------------------------------------- Bp-Ph (1,2-FP) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.092053 -1.749812 -1.852590 2 6 0 -0.545427 -1.292715 -2.672178 3 6 0 0.804125 -0.118240 -4.812350 4 6 0 -0.005412 -0.003089 -2.513757 5 6 0 -0.412957 -1.983631 -3.878766 6 6 0 0.262545 -1.399624 -4.954985 7 6 0 0.671940 0.571531 -3.605087 8 1 0 -0.845137 -2.975131 -3.979917 9 1 0 0.365558 -1.936494 -5.893410 10 1 0 1.117410 1.556571 -3.501664 11 1 0 1.338200 0.342770 -5.638380 12 6 0 -0.005412 -0.003089 2.513757 13 6 0 0.262545 -1.399624 4.954985 14 6 0 0.671940 0.571531 3.605087 15 6 0 -0.545427 -1.292715 2.672178 16 6 0 -0.412957 -1.983631 3.878766 17 6 0 0.804125 -0.118240 4.812350 18 1 0 1.117410 1.556571 3.501664 19 1 0 -1.092053 -1.749812 1.852590 20 1 0 -0.845137 -2.975131 3.979917 21 1 0 1.338200 0.342770 5.638380 22 1 0 0.365558 -1.936494 5.893410 23 6 0 -0.145614 0.733522 -1.228233 24 6 0 -0.386018 2.119042 -1.212065 25 1 0 -0.502637 2.658688 -2.146875 26 6 0 -0.503668 2.801179 0.000000 27 1 0 -0.705424 3.868546 0.000000 28 6 0 -0.386018 2.119042 1.212065 29 1 0 -0.502637 2.658688 2.146875 30 6 0 -0.028730 0.061630 0.000000 31 6 0 -0.145614 0.733522 1.228233 32 1 0 0.201775 -0.999266 0.000000 --------------------------------------------------------------------- Tp-Ph --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.603328 4.726423 -0.722186 2 6 0 -0.470635 3.652408 -0.631810 3 6 0 -0.140071 0.848603 -0.370480 4 6 0 0.760923 3.056899 -0.940083 5 6 0 -1.535840 2.851943 -0.251413 6 6 0 -1.409399 1.448126 -0.132296 7 6 0 0.912937 1.684652 -0.814734 8 1 0 1.592415 3.661050 -1.290732 9 1 0 -2.495078 3.323614 -0.076913 10 1 0 1.862047 1.248189 -1.088854 11 6 0 -2.575972 0.607116 0.152660 12 6 0 -4.853215 -1.017220 0.521283 13 6 0 -2.470820 -0.800808 0.001918 14 6 0 -3.823053 1.161839 0.523656 15 6 0 -4.946173 0.370750 0.706592 16 6 0 -3.634997 -1.585281 0.182402 17 1 0 -3.915437 2.229778 0.679610 18 1 0 -5.889228 0.825708 0.994330 19 1 0 -3.588032 -2.661895 0.078143 20 1 0 -5.724962 -1.649961 0.658481 21 6 0 -1.159791 -1.417742 -0.253072 22 6 0 0.018874 -0.613198 -0.261504 23 6 0 -1.044237 -2.814093 -0.431326 24 1 0 -1.931181 -3.432382 -0.484092 25 6 0 0.192553 -3.424935 -0.539081 26 1 0 0.262210 -4.498415 -0.686333 27 6 0 1.290618 -1.272778 -0.217268 28 6 0 1.351779 -2.657905 -0.385164 29 1 0 2.320506 -3.146990 -0.353091 30 6 0 2.585648 -0.605344 0.124980 31 6 0 5.069288 0.506510 0.869752 32 6 0 2.728499 0.087039 1.340630 33 6 0 3.712303 -0.742613 -0.702994 34 6 0 4.942277 -0.187046 -0.337055 35 6 0 3.957130 0.637056 1.709407 36 1 0 1.871385 0.189667 1.999783 37 1 0 3.620677 -1.273796 -1.646292 38 1 0 5.798725 -0.296401 -0.996355 39 1 0 4.047590 1.164403 2.654862 40 1 0 6.024364 0.937131 1.155993 --------------------------------------------------------------------- Tp-Ph (1,2-R) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.161798 4.818968 -0.350266 2 6 0 -0.904338 3.766767 -0.419029 3 6 0 -0.254143 1.036434 -0.602969 4 6 0 0.379268 3.384474 -0.856379 5 6 0 -1.848805 2.810479 -0.085363 6 6 0 -1.563530 1.429892 -0.163735 7 6 0 0.692213 2.046548 -0.947449 8 1 0 1.112507 4.136659 -1.126687 9 1 0 -2.825053 3.148012 0.236025 10 1 0 1.677680 1.767887 -1.295333 11 6 0 -2.557358 0.419821 0.186882 12 6 0 -4.464052 -1.548308 0.853474 13 6 0 -2.239669 -0.959064 0.045608 14 6 0 -3.841383 0.774681 0.664071 15 6 0 -4.780811 -0.187654 0.990842 16 6 0 -3.213553 -1.922828 0.390180 17 1 0 -4.109639 1.815938 0.785584 18 1 0 -5.757633 0.112637 1.356003 19 1 0 -2.999064 -2.981016 0.310094 20 1 0 -5.192235 -2.309646 1.113667 21 6 0 -0.907196 -1.336628 -0.436741 22 6 0 0.073988 -0.349353 -0.703225 23 6 0 -0.577761 -2.683137 -0.678868 24 1 0 -1.333047 -3.443032 -0.517917 25 6 0 0.676754 -3.132036 -1.146899 26 1 0 0.834159 -4.190192 -1.320559 27 6 0 1.468709 -0.771934 -1.098835 28 1 0 1.730504 -0.249232 -2.030212 29 6 0 1.664402 -2.220266 -1.364963 30 1 0 2.647594 -2.524960 -1.709596 31 6 0 2.563022 -0.392969 -0.061033 32 6 0 4.591168 0.205994 1.777866 33 6 0 2.341687 -0.567055 1.311062 34 6 0 3.808409 0.064546 -0.510461 35 6 0 4.817089 0.367137 0.407894 36 6 0 3.352654 -0.262181 2.225891 37 1 0 1.384914 -0.930149 1.673359 38 1 0 3.993133 0.193386 -1.573728 39 1 0 5.775116 0.731745 0.050233 40 1 0 3.169083 -0.391380 3.288090 41 1 0 5.374019 0.444351 2.491122 --------------------------------------------------------------------- Tp-Ph (1,2-TS) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.265781 4.716192 0.206469 2 6 0 -1.783856 3.762126 0.017436 3 6 0 -0.549082 1.281037 -0.481536 4 6 0 -0.438732 3.718418 -0.388932 5 6 0 -2.495471 2.586959 0.189238 6 6 0 -1.905564 1.322295 -0.043878 7 6 0 0.164273 2.497803 -0.631115 8 1 0 0.128030 4.636298 -0.507715 9 1 0 -3.525032 2.655139 0.516300 10 1 0 1.207191 2.489089 -0.924365 11 6 0 -2.636327 0.075039 0.168665 12 6 0 -4.026526 -2.345589 0.630274 13 6 0 -1.986552 -1.178938 -0.040128 14 6 0 -3.985164 0.069596 0.596722 15 6 0 -4.670576 -1.111234 0.822517 16 6 0 -2.710467 -2.373265 0.207577 17 1 0 -4.507905 1.003742 0.756704 18 1 0 -5.704930 -1.080139 1.150284 19 1 0 -2.241156 -3.338336 0.068063 20 1 0 -4.557013 -3.275044 0.810505 21 6 0 -0.609997 -1.202989 -0.510258 22 6 0 0.070126 -0.000364 -0.744291 23 6 0 0.069654 -2.456680 -0.769094 24 1 0 -0.457299 -3.385789 -0.597541 25 6 0 1.342540 -2.530332 -1.238341 26 1 0 1.816226 -3.485858 -1.431236 27 6 0 1.414935 -0.056568 -1.302933 28 1 0 1.761222 0.805700 -1.856150 29 6 0 2.738977 -0.424585 -0.216845 30 6 0 4.566383 0.162124 1.806794 31 6 0 2.459673 -0.805159 1.113136 32 6 0 3.940274 0.253036 -0.522811 33 6 0 4.847583 0.542470 0.490191 34 6 0 3.373482 -0.510753 2.113614 35 1 0 1.541083 -1.326823 1.355577 36 1 0 4.158699 0.543798 -1.545815 37 1 0 5.769853 1.061755 0.253378 38 1 0 3.160964 -0.804114 3.136002 39 1 0 5.274940 0.388047 2.597112 40 6 0 2.065577 -1.315285 -1.541131 41 1 0 2.868706 -1.369974 -2.266789 --------------------------------------------------------------------- Tp-Ph (1,2-P) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.690913 4.316830 0.354080 2 6 0 -2.984307 3.511674 0.181010 3 6 0 -1.158997 1.411579 -0.261632 4 6 0 -1.650577 3.796603 -0.144041 5 6 0 -3.401601 2.194630 0.280829 6 6 0 -2.509185 1.119827 0.062956 7 6 0 -0.756381 2.759083 -0.360693 8 1 0 -1.312843 4.824592 -0.225982 9 1 0 -4.436523 2.004584 0.532142 10 1 0 0.266199 3.014211 -0.608823 11 6 0 -2.951193 -0.273045 0.160158 12 6 0 -3.818364 -2.975061 0.335528 13 6 0 -2.029628 -1.352718 -0.061445 14 6 0 -4.287364 -0.598271 0.469278 15 6 0 -4.715192 -1.914161 0.557013 16 6 0 -2.503901 -2.694932 0.032613 17 1 0 -5.013228 0.183961 0.644515 18 1 0 -5.753199 -2.122418 0.796568 19 1 0 -1.832999 -3.524843 -0.138773 20 1 0 -4.156867 -4.003291 0.400186 21 6 0 -0.658061 -1.072714 -0.372383 22 6 0 -0.213183 0.302890 -0.483176 23 6 0 0.291423 -2.136709 -0.576453 24 1 0 -0.031280 -3.163525 -0.483076 25 6 0 1.591502 -1.899285 -0.871990 26 1 0 2.283253 -2.723150 -1.015459 27 6 0 1.106885 0.533060 -0.787570 28 6 0 3.421390 -0.266090 -0.254252 29 6 0 5.791523 0.195344 1.168385 30 6 0 3.423113 -0.315923 1.147268 31 6 0 4.608516 0.017590 -0.938494 32 6 0 5.791012 0.246678 -0.227874 33 6 0 4.605430 -0.086401 1.854239 34 1 0 2.506753 -0.536623 1.688166 35 1 0 4.614324 0.058079 -2.024256 36 1 0 6.707964 0.463535 -0.767297 37 1 0 4.598884 -0.127773 2.939182 38 1 0 6.709819 0.372903 1.719661 39 6 0 2.114614 -0.522531 -1.028358 40 1 0 2.380488 -0.418036 -2.100379 41 1 0 1.479263 1.546238 -0.878508 --------------------------------------------------------------------- Tp-Ph (1,2-FP) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.496055 4.327696 0.028745 2 6 0 -2.816601 3.487841 -0.081283 3 6 0 -1.064943 1.287112 -0.361579 4 6 0 -1.467429 3.701667 -0.402564 5 6 0 -3.281746 2.194810 0.096005 6 6 0 -2.432939 1.070142 -0.037123 7 6 0 -0.615503 2.617365 -0.538270 8 1 0 -1.088376 4.709213 -0.544872 9 1 0 -4.327083 2.058866 0.343310 10 1 0 0.420267 2.812335 -0.786655 11 6 0 -2.936623 -0.296548 0.151963 12 6 0 -3.902408 -2.928392 0.516588 13 6 0 -2.054577 -1.403894 0.013842 14 6 0 -4.291778 -0.549097 0.472166 15 6 0 -4.773059 -1.836005 0.652574 16 6 0 -2.570947 -2.708104 0.203228 17 1 0 -4.986142 0.274434 0.582759 18 1 0 -5.819142 -1.993408 0.897584 19 1 0 -1.920754 -3.568324 0.103832 20 1 0 -4.265767 -3.942244 0.655101 21 6 0 -0.643919 -1.178910 -0.317914 22 6 0 -0.155459 0.142127 -0.507257 23 6 0 0.267764 -2.251014 -0.459763 24 1 0 -0.069489 -3.272111 -0.332057 25 6 0 1.599025 -2.046602 -0.773211 26 1 0 2.255289 -2.902902 -0.893363 27 6 0 1.208936 0.322214 -0.825612 28 6 0 3.528036 -0.508380 -1.304469 29 6 0 6.245210 -0.069058 -1.941050 30 6 0 4.543178 -1.287797 -0.719132 31 6 0 3.903885 0.493856 -2.218189 32 6 0 5.247101 0.712054 -2.532157 33 6 0 5.886537 -1.070593 -1.033350 34 1 0 4.281994 -2.054830 0.003971 35 1 0 3.138375 1.091501 -2.704247 36 1 0 5.512459 1.486290 -3.246435 37 1 0 6.653160 -1.679276 -0.562358 38 1 0 7.289710 0.099686 -2.185955 39 6 0 2.099231 -0.740676 -0.965873 40 1 0 1.599502 1.324176 -0.947533 --------------------------------------------------------------------- Tp-Tp --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.650070 2.965395 3.141499 2 6 0 -2.869014 2.736787 2.422561 3 6 0 -0.833004 2.162771 0.529040 4 6 0 -2.510024 1.408606 2.155554 5 6 0 -2.191417 3.762982 1.784543 6 6 0 -1.161510 3.512096 0.847902 7 6 0 -1.512038 1.137958 1.232354 8 1 0 -2.998531 0.589532 2.674777 9 1 0 -2.449102 4.782747 2.041772 10 1 0 -1.246349 0.105157 1.067273 11 6 0 -0.398168 4.616217 0.258203 12 6 0 1.166659 6.732807 -0.758919 13 6 0 0.767010 4.330934 -0.500290 14 6 0 -0.767010 5.967482 0.458354 15 6 0 -0.004141 7.012318 -0.037568 16 6 0 1.534772 5.416400 -0.987033 17 1 0 -1.670652 6.207649 1.004746 18 1 0 -0.315616 8.038866 0.130607 19 1 0 2.427575 5.234333 -1.571368 20 1 0 1.776719 7.540436 -1.152182 21 6 0 1.113247 2.937982 -0.823205 22 6 0 0.243813 1.871335 -0.437254 23 6 0 2.276592 2.648015 -1.568372 24 1 0 2.970098 3.437792 -1.825883 25 6 0 2.557020 1.362189 -1.996619 26 1 0 3.457371 1.159405 -2.568597 27 6 0 0.492796 0.568850 -0.978428 28 6 0 1.643514 0.339172 -1.734848 29 1 0 1.813785 -0.654174 -2.138494 30 6 0 -0.492796 -0.568850 -0.978428 31 6 0 -2.276592 -2.648015 -1.568372 32 6 0 -1.643514 -0.339172 -1.734848 33 6 0 -0.243813 -1.871335 -0.437254 34 6 0 -1.113247 -2.937982 -0.823205 35 6 0 -2.557020 -1.362189 -1.996619 36 1 0 -1.813785 0.654174 -2.138494 37 1 0 -3.457371 -1.159405 -2.568597 38 1 0 -2.970098 -3.437792 -1.825883 39 6 0 0.833004 -2.162771 0.529040 40 6 0 2.869014 -2.736787 2.422561 41 6 0 1.161510 -3.512096 0.847902 42 6 0 1.512038 -1.137958 1.232354 43 6 0 2.510024 -1.408606 2.155554 44 6 0 2.191417 -3.762982 1.784543 45 1 0 1.246349 -0.105157 1.067273 46 1 0 2.998531 -0.589532 2.674777 47 1 0 2.449102 -4.782747 2.041772 48 1 0 3.650070 -2.965395 3.141499 49 6 0 0.398168 -4.616217 0.258203 50 6 0 -1.166659 -6.732807 -0.758919 51 6 0 -0.767010 -4.330934 -0.500290 52 6 0 0.767010 -5.967482 0.458354 53 6 0 0.004141 -7.012318 -0.037568 54 6 0 -1.534772 -5.416400 -0.987033 55 1 0 1.670652 -6.207649 1.004746 56 1 0 0.315616 -8.038866 0.130607 57 1 0 -2.427575 -5.234333 -1.571368 58 1 0 -1.776719 -7.540436 -1.152182 --------------------------------------------------------------------- Tp-Tp (1,2-R) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.281686 -4.117419 -2.454277 2 6 0 1.401886 -3.138827 -2.000326 3 6 0 1.730343 -0.602226 -0.825915 4 6 0 0.311294 -2.249753 -1.946416 5 6 0 2.637054 -2.768600 -1.494282 6 6 0 2.845663 -1.504897 -0.901404 7 6 0 0.477648 -1.008203 -1.373317 8 1 0 -0.649092 -2.533939 -2.362828 9 1 0 3.452890 -3.474633 -1.572556 10 1 0 -0.363764 -0.329891 -1.363879 11 6 0 4.151208 -1.109350 -0.381933 12 6 0 6.673017 -0.307803 0.592574 13 6 0 4.330161 0.199255 0.143366 14 6 0 5.257145 -1.991929 -0.396777 15 6 0 6.496946 -1.602544 0.079552 16 6 0 5.605037 0.573800 0.623816 17 1 0 5.148029 -2.997455 -0.781507 18 1 0 7.327917 -2.300209 0.057709 19 1 0 5.773164 1.558283 1.041898 20 1 0 7.640359 0.004506 0.972549 21 6 0 3.181716 1.110083 0.192601 22 6 0 1.895631 0.682658 -0.224753 23 6 0 3.331061 2.438033 0.630184 24 1 0 4.317236 2.791730 0.905174 25 6 0 2.277580 3.372643 0.722292 26 1 0 2.485691 4.380416 1.062526 27 6 0 0.702568 1.598756 -0.039826 28 1 0 0.198349 1.667922 -1.012059 29 6 0 1.014198 2.982514 0.395082 30 1 0 0.186208 3.676968 0.493638 31 6 0 -0.330194 1.031919 0.991770 32 6 0 -1.842360 -0.350158 2.884226 33 6 0 0.200575 0.729785 2.244510 34 6 0 -1.698304 0.743739 0.694517 35 6 0 -2.412244 -0.077374 1.623746 36 6 0 -0.568358 0.081094 3.211363 37 1 0 1.235637 0.971760 2.464352 38 1 0 -0.148821 -0.134394 4.188567 39 1 0 -2.391734 -0.925981 3.617008 40 6 0 -2.411110 1.201560 -0.508497 41 6 0 -3.747231 2.012532 -2.872967 42 6 0 -3.587519 0.521225 -0.937477 43 6 0 -2.022536 2.358587 -1.227546 44 6 0 -2.664027 2.757659 -2.391740 45 6 0 -4.210513 0.932031 -2.137069 46 1 0 -1.252298 3.006302 -0.837965 47 1 0 -2.338487 3.656509 -2.905832 48 1 0 -5.100065 0.421595 -2.483995 49 1 0 -4.255844 2.304715 -3.786325 50 6 0 -4.190190 -0.507716 -0.084504 51 6 0 -5.497809 -2.282479 1.672406 52 6 0 -3.683566 -0.703601 1.227122 53 6 0 -5.316227 -1.254617 -0.500221 54 6 0 -5.961647 -2.131576 0.356876 55 6 0 -4.375919 -1.584467 2.091071 56 1 0 -5.695439 -1.149287 -1.509170 57 1 0 -6.824415 -2.691959 0.010193 58 1 0 -4.029662 -1.742480 3.104316 59 1 0 -6.003410 -2.953566 2.359855 --------------------------------------------------------------------- Tp-Tp (1,2-TS) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.412002 3.795764 -3.206401 2 6 0 3.122964 3.051838 -2.470679 3 6 0 2.386933 1.122309 -0.555640 4 6 0 1.780315 2.940361 -2.068644 5 6 0 4.079474 2.204428 -1.937689 6 6 0 3.745428 1.219519 -0.978316 7 6 0 1.422630 1.989534 -1.130301 8 1 0 1.024357 3.591163 -2.496343 9 1 0 5.101662 2.306392 -2.279134 10 1 0 0.378432 1.907465 -0.852921 11 6 0 4.740341 0.302548 -0.428344 12 6 0 6.652585 -1.502747 0.615274 13 6 0 4.343329 -0.711207 0.495900 14 6 0 6.104859 0.380086 -0.795859 15 6 0 7.044621 -0.499921 -0.288412 16 6 0 5.327397 -1.601860 0.996805 17 1 0 6.437910 1.142824 -1.488014 18 1 0 8.083726 -0.412275 -0.589998 19 1 0 5.056391 -2.379177 1.699268 20 1 0 7.384946 -2.195914 1.016577 21 6 0 2.953317 -0.794904 0.914306 22 6 0 2.020744 0.125316 0.426735 23 6 0 2.510171 -1.818893 1.846249 24 1 0 3.225233 -2.544416 2.210561 25 6 0 1.232932 -1.913687 2.288575 26 1 0 0.937336 -2.688812 2.986564 27 6 0 0.665495 0.115627 0.976093 28 1 0 0.149634 1.065177 0.969203 29 6 0 -0.536791 -1.000609 0.411656 30 6 0 -2.066119 -2.140234 -1.600194 31 6 0 0.010902 -1.964485 -0.462366 32 6 0 -1.926100 -0.558195 0.285385 33 6 0 -2.685897 -1.208549 -0.744033 34 6 0 -0.737316 -2.522287 -1.473871 35 1 0 1.042792 -2.264229 -0.333138 36 1 0 -0.301338 -3.245535 -2.153358 37 1 0 -2.635699 -2.581380 -2.405577 38 6 0 -2.587085 0.493092 1.077648 39 6 0 -3.888197 2.635684 2.461565 40 6 0 -3.946212 0.852863 0.778610 41 6 0 -1.961358 1.230623 2.126381 42 6 0 -2.584805 2.265676 2.803097 43 6 0 -4.544302 1.929937 1.469421 44 1 0 -0.962703 1.019943 2.457427 45 1 0 -2.047183 2.784753 3.589755 46 1 0 -5.553853 2.227489 1.222922 47 1 0 -4.385358 3.457318 2.966966 48 6 0 -4.730480 0.110852 -0.207832 49 6 0 -6.238924 -1.388459 -2.060149 50 6 0 -4.111860 -0.922584 -0.948020 51 6 0 -6.104885 0.375794 -0.425145 52 6 0 -6.848495 -0.352108 -1.336836 53 6 0 -4.897645 -1.666152 -1.862742 54 1 0 -6.609915 1.150970 0.134940 55 1 0 -7.901086 -0.127952 -1.477960 56 1 0 -4.470848 -2.488213 -2.421066 57 1 0 -6.813897 -1.979881 -2.765550 58 6 0 0.249283 -0.914049 1.900098 59 1 0 -0.536037 -0.732426 2.622930 --------------------------------------------------------------------- Tp-Tp (1,2-P) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -5.242975 4.316400 -2.093668 2 6 0 -4.650762 3.491507 -1.711101 3 6 0 -3.124810 1.345359 -0.710082 4 6 0 -3.250192 3.556793 -1.728402 5 6 0 -5.281058 2.369527 -1.198696 6 6 0 -4.542270 1.276066 -0.690952 7 6 0 -2.503994 2.498772 -1.231987 8 1 0 -2.746192 4.432765 -2.123671 9 1 0 -6.362765 2.350272 -1.190305 10 1 0 -1.424879 2.585536 -1.250385 11 6 0 -5.206929 0.087614 -0.151718 12 6 0 -6.500735 -2.214223 0.901725 13 6 0 -4.439965 -0.994348 0.399705 14 6 0 -6.611478 -0.032624 -0.154103 15 6 0 -7.247438 -1.152229 0.359976 16 6 0 -5.125291 -2.133157 0.917002 17 1 0 -7.226030 0.755507 -0.567249 18 1 0 -8.331264 -1.207005 0.338418 19 1 0 -4.570061 -2.965947 1.325357 20 1 0 -7.000481 -3.091165 1.298420 21 6 0 -3.007266 -0.925247 0.408876 22 6 0 -2.340041 0.219359 -0.174425 23 6 0 -2.213359 -1.978730 0.987402 24 1 0 -2.704435 -2.808249 1.475491 25 6 0 -0.859144 -1.966313 0.956297 26 1 0 -0.299335 -2.777333 1.411536 27 6 0 -0.964787 0.220408 -0.203473 28 1 0 -0.427332 1.047753 -0.650703 29 6 0 1.074446 -0.310850 1.123401 30 6 0 2.949206 1.230689 2.500706 31 6 0 0.710495 0.395096 2.268608 32 6 0 2.434439 -0.340082 0.695015 33 6 0 3.351067 0.551798 1.329999 34 6 0 1.660125 1.121262 2.993352 35 1 0 -0.327887 0.399464 2.588459 36 1 0 1.372757 1.645603 3.898990 37 1 0 3.647752 1.867834 3.027215 38 6 0 2.949485 -1.229116 -0.356230 39 6 0 3.918671 -2.897861 -2.425942 40 6 0 4.174679 -0.918182 -1.009142 41 6 0 2.315754 -2.452870 -0.682309 42 6 0 2.777490 -3.271107 -1.704107 43 6 0 4.614628 -1.755346 -2.059395 44 1 0 1.492906 -2.814082 -0.080649 45 1 0 2.270295 -4.206693 -1.918249 46 1 0 5.540061 -1.532182 -2.575722 47 1 0 4.289327 -3.522928 -3.232332 48 6 0 5.004491 0.185014 -0.513489 49 6 0 6.719934 2.129922 0.594354 50 6 0 4.657515 0.820184 0.709245 51 6 0 6.187639 0.582799 -1.176501 52 6 0 7.033952 1.540069 -0.639427 53 6 0 5.549292 1.777190 1.247756 54 1 0 6.451639 0.137532 -2.127927 55 1 0 7.935951 1.825907 -1.171773 56 1 0 5.321593 2.270188 2.184382 57 1 0 7.380399 2.871808 1.032549 58 6 0 -0.106586 -0.873838 0.300342 59 1 0 0.317726 -1.300790 -0.631862 --------------------------------------------------------------------- Tp-Tp (1,2-FP) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 4.198986 4.446986 -2.218068 2 6 0 3.764201 3.518472 -1.860338 3 6 0 2.654008 1.094079 -0.924196 4 6 0 2.389185 3.276326 -2.000970 5 6 0 4.569997 2.564598 -1.259671 6 6 0 4.047449 1.340307 -0.779039 7 6 0 1.852662 2.085403 -1.538638 8 1 0 1.744943 4.015085 -2.468120 9 1 0 5.627105 2.778430 -1.163328 10 1 0 0.788583 1.925653 -1.658965 11 6 0 4.909455 0.336856 -0.140280 12 6 0 6.565122 -1.592099 1.096825 13 6 0 4.351000 -0.883637 0.330457 14 6 0 6.298428 0.551390 0.025216 15 6 0 7.116956 -0.389043 0.630146 16 6 0 5.207954 -1.826938 0.946085 17 1 0 6.751041 1.470917 -0.324196 18 1 0 8.178898 -0.191254 0.740906 19 1 0 4.807725 -2.762651 1.316227 20 1 0 7.194104 -2.337391 1.574361 21 6 0 2.915353 -1.140855 0.172372 22 6 0 2.078008 -0.168126 -0.440094 23 6 0 2.323087 -2.347463 0.610205 24 1 0 2.929436 -3.113445 1.077400 25 6 0 0.968941 -2.595901 0.464164 26 1 0 0.552554 -3.532844 0.822173 27 6 0 0.700353 -0.445903 -0.573012 28 1 0 0.047184 0.279770 -1.040585 29 6 0 -1.322634 -1.914038 -0.366892 30 6 0 -3.907808 -2.419784 -1.330856 31 6 0 -1.597811 -3.047803 -1.134583 32 6 0 -2.397212 -1.052733 0.029279 33 6 0 -3.678612 -1.255603 -0.564643 34 6 0 -2.893948 -3.328450 -1.578569 35 1 0 -0.777302 -3.697054 -1.424590 36 1 0 -3.091101 -4.223886 -2.160086 37 1 0 -4.890117 -2.618281 -1.740230 38 6 0 -2.267228 -0.004340 1.057599 39 6 0 -2.055419 1.983631 3.067284 40 6 0 -3.280886 0.985184 1.199052 41 6 0 -1.208369 -0.005935 1.997875 42 6 0 -1.094711 0.965712 2.979984 43 6 0 -3.134909 1.975371 2.198612 44 1 0 -0.472888 -0.796650 1.973650 45 1 0 -0.270137 0.924651 3.685418 46 1 0 -3.898387 2.733632 2.321507 47 1 0 -1.977003 2.753492 3.829131 48 6 0 -4.488638 0.921534 0.370296 49 6 0 -6.888722 0.696596 -1.095819 50 6 0 -4.723380 -0.228934 -0.428155 51 6 0 -5.457124 1.952253 0.382135 52 6 0 -6.638542 1.849082 -0.335131 53 6 0 -5.942319 -0.315230 -1.142041 54 1 0 -5.280919 2.854035 0.955981 55 1 0 -7.361771 2.658616 -0.308536 56 1 0 -6.149221 -1.177051 -1.763872 57 1 0 -7.810555 0.600561 -1.661607 58 6 0 0.125919 -1.632530 -0.125419 --------------------------------------------------------------------- Bp-Ph (AC-R) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.784560 0.889711 -1.623293 2 6 0 -2.570624 0.011977 -1.021528 3 6 0 -1.448395 0.053322 -0.148362 4 6 0 -3.439818 -1.092932 -1.133274 5 6 0 -3.226053 -2.199713 -0.352202 6 6 0 -1.227112 -1.058226 0.637982 7 1 0 -4.274241 -1.045867 -1.823483 8 1 0 -3.883905 -3.061504 -0.405014 9 1 0 -0.381563 -1.090480 1.318412 10 6 0 -0.316452 1.452637 -2.589721 11 6 0 -0.667751 0.575348 -5.246699 12 6 0 -0.850602 2.312384 -3.566666 13 6 0 0.045315 0.147193 -2.970516 14 6 0 -0.127333 -0.286187 -4.287713 15 6 0 -1.027003 1.877077 -4.881863 16 1 0 -1.138540 3.322546 -3.290094 17 1 0 0.488053 -0.523615 -2.240315 18 1 0 0.169114 -1.293480 -4.564983 19 1 0 -1.446140 2.554202 -5.620217 20 1 0 -0.802732 0.238105 -6.269927 21 6 0 -0.592281 1.269501 -0.052692 22 6 0 -0.301533 1.772480 1.227136 23 1 0 -0.701924 1.267621 2.101247 24 6 0 0.456564 2.930642 1.393006 25 1 0 0.662495 3.304542 2.390866 26 6 0 0.932187 3.607655 0.268184 27 1 0 1.523003 4.511454 0.380731 28 6 0 0.654049 3.115069 -1.007085 29 1 0 1.048417 3.628857 -1.878319 30 6 0 -0.099195 1.944204 -1.197012 31 6 0 -2.101043 -2.237774 0.588301 32 1 0 -2.479408 -2.462196 1.605308 33 1 0 -1.490934 -3.142556 0.399578 --------------------------------------------------------------------- Bp-Ph (AC-TS) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.536917 -2.135377 -1.434003 2 6 0 0.981859 -2.239075 -0.503537 3 6 0 0.348028 -0.995431 0.004174 4 6 0 0.204706 -3.478789 -0.423918 5 6 0 -1.043269 -3.499246 0.080644 6 6 0 -0.889112 -1.043341 0.544150 7 1 0 0.642841 -4.377063 -0.846880 8 1 0 -1.613232 -4.424510 0.063457 9 1 0 -1.325464 -0.141214 0.963441 10 6 0 3.231855 -1.180001 0.116205 11 6 0 4.309186 -3.816123 -0.069522 12 6 0 4.449166 -1.410357 -0.531021 13 6 0 2.512044 -2.317269 0.661994 14 6 0 3.115833 -3.622290 0.587312 15 6 0 4.977155 -2.699826 -0.617947 16 1 0 4.975193 -0.590301 -1.006243 17 1 0 1.921533 -2.140742 1.557071 18 1 0 2.602297 -4.455622 1.056258 19 1 0 5.919748 -2.847530 -1.136372 20 1 0 4.748233 -4.804419 -0.147905 21 6 0 1.174865 0.237557 -0.009388 22 6 0 0.593216 1.506762 -0.121345 23 1 0 -0.480079 1.592480 -0.254693 24 6 0 1.374159 2.663869 -0.088963 25 1 0 0.897896 3.635499 -0.174754 26 6 0 2.762793 2.570815 0.041376 27 1 0 3.373205 3.467224 0.075612 28 6 0 3.364368 1.316822 0.116550 29 1 0 4.441364 1.246734 0.228328 30 6 0 2.590283 0.142442 0.091631 31 6 0 -1.719532 -2.283702 0.618820 32 1 0 -2.024729 -2.459086 1.663500 33 1 0 -2.675217 -2.133134 0.091397 --------------------------------------------------------------------- Bp-Ph (AC-P) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.140142 -3.329154 0.680290 2 6 0 0.835233 -2.588472 0.293566 3 6 0 0.364651 -1.407348 -0.151105 4 6 0 3.185636 -1.875544 -0.187030 5 1 0 4.248795 -2.097720 -0.241517 6 6 0 -0.505658 1.338845 0.118181 7 6 0 1.533388 3.377213 0.211769 8 6 0 -0.838225 2.702974 0.105574 9 6 0 1.918821 2.073716 0.248850 10 6 0 0.144702 3.681416 0.147088 11 1 0 -1.868290 3.021143 0.016026 12 1 0 2.968543 1.813047 0.326649 13 1 0 -0.160958 4.723189 0.113585 14 1 0 2.261257 4.180394 0.229984 15 6 0 -1.069856 -1.075175 -0.148456 16 6 0 -2.049947 -2.070164 -0.289990 17 1 0 -1.744642 -3.099911 -0.437491 18 6 0 -3.404982 -1.755265 -0.277950 19 1 0 -4.140174 -2.545649 -0.393176 20 6 0 -3.824766 -0.422696 -0.134734 21 1 0 -4.881579 -0.178931 -0.123995 22 6 0 -2.880463 0.580639 -0.014154 23 1 0 -3.222816 1.600703 0.103783 24 6 0 -1.490466 0.287860 -0.019838 25 6 0 1.288022 -0.293156 -0.609910 26 1 0 1.021950 -0.003617 -1.638277 27 6 0 0.937132 0.961643 0.279265 28 1 0 1.015287 0.588235 1.324658 29 6 0 2.286465 -2.962196 0.325424 30 1 0 2.573526 -3.240891 1.351019 31 1 0 2.441048 -3.882799 -0.258593 32 6 0 2.743444 -0.679930 -0.591062 33 1 0 3.450537 0.042723 -0.988945 --------------------------------------------------------------------- Bp-Ph (AC-P2) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -5.842648 -1.099311 -1.309861 2 6 0 -6.489891 -0.426146 -0.750829 3 6 0 -5.947388 0.606060 -0.082991 4 6 0 -8.777865 0.236001 0.032020 5 1 0 -9.847672 0.046232 0.095011 6 6 0 -5.077733 3.311857 -0.088619 7 6 0 -7.030682 5.327158 -0.330490 8 6 0 -4.733405 4.608120 -0.510529 9 6 0 -7.391060 4.038428 0.075512 10 6 0 -5.695739 5.612024 -0.624015 11 1 0 -3.705851 4.834021 -0.776096 12 1 0 -8.433294 3.825379 0.286515 13 1 0 -5.404732 6.604874 -0.954414 14 1 0 -7.791274 6.096712 -0.425702 15 6 0 -4.494586 0.880311 -0.036149 16 6 0 -3.539063 -0.148352 -0.014044 17 1 0 -3.873094 -1.181560 -0.029927 18 6 0 -2.175997 0.136935 0.060894 19 1 0 -1.452486 -0.672661 0.086412 20 6 0 -1.750674 1.467984 0.134379 21 1 0 -0.693291 1.701412 0.217952 22 6 0 -2.688671 2.499799 0.114747 23 1 0 -2.342238 3.525544 0.187440 24 6 0 -4.065360 2.231424 0.015360 25 6 0 -6.782625 1.613687 0.687728 26 1 0 -6.439116 1.574576 1.738839 27 6 0 -6.433834 3.026598 0.203216 28 6 0 -7.962312 -0.723379 -0.789514 29 1 0 -8.317502 -0.723716 -1.832453 30 1 0 -8.141333 -1.753338 -0.441917 31 6 0 -8.253623 1.278647 0.685030 32 1 0 -8.902893 1.911025 1.285981 --------------------------------------------------------------------- Bp-Ph (FP) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.468883 2.532213 0.000000 2 6 0 -1.386440 2.502313 0.000000 3 6 0 1.386440 2.502313 0.000000 4 6 0 -0.711286 1.258617 0.000000 5 6 0 -0.701718 3.706983 0.000000 6 6 0 0.701718 3.706983 0.000000 7 6 0 0.711286 1.258617 0.000000 8 1 0 -1.252401 4.642820 0.000000 9 1 0 1.252401 4.642820 0.000000 10 1 0 2.468883 2.532213 0.000000 11 6 0 -1.445562 -0.013173 0.000000 12 6 0 -2.859130 -2.461268 0.000000 13 6 0 -2.860212 -0.050503 0.000000 14 6 0 -0.734219 -1.245080 0.000000 15 6 0 -3.560983 -1.245920 0.000000 16 1 0 -3.427472 0.871889 0.000000 17 1 0 -4.646784 -1.237060 0.000000 18 1 0 -3.394104 -3.406171 0.000000 19 6 0 0.734219 -1.245080 0.000000 20 6 0 3.560983 -1.245920 0.000000 21 6 0 1.445562 -0.013173 0.000000 22 6 0 2.860212 -0.050503 0.000000 23 1 0 3.427472 0.871889 0.000000 24 1 0 4.646784 -1.237060 0.000000 25 6 0 2.859130 -2.461268 0.000000 26 1 0 3.394104 -3.406171 0.000000 27 6 0 -1.473501 -2.451712 0.000000 28 1 0 -0.957841 -3.403947 0.000000 29 6 0 1.473501 -2.451712 0.000000 30 1 0 0.957841 -3.403947 0.000000 --------------------------------------------------------------------- Bp-Ph (AC-oR) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.863207 0.545866 1.464057 2 6 0 -2.631407 -0.215436 0.723985 3 6 0 -1.499979 -0.013854 -0.108236 4 6 0 -3.466379 -1.351334 0.660545 5 6 0 -3.187273 -2.342779 -0.244180 6 6 0 -1.221128 -1.001935 -1.033833 7 1 0 -4.310026 -1.429760 1.336664 8 1 0 -3.799645 -3.236385 -0.309831 9 1 0 -0.386850 -0.895963 -1.719339 10 6 0 1.526309 -0.025893 0.097725 11 6 0 3.119091 -2.348686 0.231290 12 6 0 2.545477 -0.253781 -0.843746 13 6 0 1.324754 -0.978857 1.112987 14 6 0 2.115497 -2.128587 1.179823 15 6 0 3.332691 -1.406191 -0.779554 16 1 0 2.714084 0.470927 -1.635181 17 1 0 0.563325 -0.808166 1.868413 18 1 0 1.952942 -2.846778 1.978146 19 1 0 4.111404 -1.566805 -1.519293 20 1 0 3.733153 -3.242698 0.283157 21 6 0 -0.696969 1.237717 -0.007361 22 6 0 -1.383720 2.464062 -0.003657 23 1 0 -2.468363 2.470094 -0.061999 24 6 0 -0.696157 3.676321 0.030392 25 1 0 -1.246953 4.611452 0.023816 26 6 0 0.699940 3.673876 0.060009 27 1 0 1.249761 4.609585 0.087113 28 6 0 1.391768 2.462369 0.065796 29 1 0 2.476193 2.463865 0.116956 30 6 0 0.718883 1.229132 0.040727 31 6 0 -2.040081 -2.213722 -1.149337 32 1 0 -1.389210 -3.105729 -1.058672 33 1 0 -2.378582 -2.324919 -2.198438 --------------------------------------------------------------------- Bp-Ph (AC-oTS) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.075343 0.975187 0.951310 2 6 0 -2.631516 0.086257 0.513207 3 6 0 -1.429684 0.193290 -0.130408 4 6 0 -3.290755 -1.182121 0.736331 5 6 0 -2.796328 -2.321235 0.202433 6 6 0 -0.783888 -1.021382 -0.650490 7 1 0 -4.168920 -1.199673 1.373762 8 1 0 -3.259649 -3.283720 0.394474 9 1 0 -0.179119 -0.882437 -1.542839 10 6 0 1.404405 -0.023182 0.130532 11 6 0 2.456439 -2.671575 -0.037514 12 6 0 2.648024 -0.262997 -0.458434 13 6 0 0.640553 -1.160138 0.625186 14 6 0 1.238305 -2.467634 0.570987 15 6 0 3.163854 -1.558882 -0.538731 16 1 0 3.208085 0.556595 -0.894392 17 1 0 0.005564 -0.997623 1.493362 18 1 0 0.702529 -3.297791 1.020283 19 1 0 4.129962 -1.711528 -1.010242 20 1 0 2.888026 -3.664141 -0.102380 21 6 0 -0.618088 1.430304 -0.108693 22 6 0 -1.185662 2.701887 -0.234053 23 1 0 -2.250587 2.796041 -0.421276 24 6 0 -0.394970 3.851462 -0.139279 25 1 0 -0.855478 4.829398 -0.237851 26 6 0 0.980167 3.741180 0.077234 27 1 0 1.595744 4.630608 0.162797 28 6 0 1.566586 2.478657 0.177273 29 1 0 2.632990 2.397950 0.360709 30 6 0 0.786969 1.315259 0.082233 31 6 0 -1.651277 -2.258253 -0.755868 32 1 0 -1.068296 -3.180644 -0.779920 33 1 0 -2.082226 -2.177335 -1.772304 --------------------------------------------------------------------- Bp-Ph (AC-oP) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.368209 0.876289 -0.538010 2 6 0 -2.776300 -0.030690 -0.493973 3 6 0 -1.439201 0.022095 -0.216930 4 6 0 -3.458422 -1.277136 -0.765103 5 6 0 -2.873221 -2.454905 -0.456542 6 1 0 -4.461161 -1.241330 -1.179726 7 1 0 -3.387838 -3.396986 -0.621479 8 6 0 1.437573 0.050081 0.104749 9 6 0 2.827627 -2.464456 0.165737 10 6 0 2.814609 -0.023942 -0.172600 11 6 0 1.497085 -2.457666 0.433604 12 6 0 3.482586 -1.235490 -0.145748 13 1 0 3.363322 0.863702 -0.460411 14 1 0 0.990097 -3.384810 0.675248 15 1 0 4.541185 -1.253488 -0.388108 16 1 0 3.395250 -3.388176 0.171402 17 6 0 -0.725529 1.274788 0.003515 18 6 0 -1.396918 2.515899 0.083411 19 1 0 -2.478358 2.550576 0.044771 20 6 0 -0.704209 3.708764 0.209602 21 1 0 -1.255689 4.641896 0.268769 22 6 0 0.703416 3.721510 0.264773 23 1 0 1.239323 4.657990 0.375131 24 6 0 1.392831 2.528523 0.202086 25 1 0 2.471939 2.540589 0.294234 26 6 0 0.707178 1.286920 0.087700 27 6 0 -1.517745 -2.471948 0.191268 28 1 0 -1.639766 -2.411969 1.286921 29 1 0 -1.025460 -3.423206 -0.020142 30 6 0 -0.660049 -1.291789 -0.299582 31 1 0 -0.424126 -1.461109 -1.364192 32 6 0 0.696848 -1.201521 0.468408 33 1 0 0.418765 -1.075298 1.536576 --------------------------------------------------------------------- Tp-Ph (AC-R) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395932 1.389924 -0.058017 2 6 0 0.148877 0.767407 -0.310763 3 6 0 0.293815 3.641741 -0.491960 4 6 0 -0.886512 1.582789 -0.808845 5 1 0 0.362015 4.725100 -0.498599 6 1 0 -1.781980 1.105135 -1.183525 7 6 0 -2.564274 -0.657773 0.116160 8 6 0 -5.047812 0.535375 0.704551 9 6 0 -3.660495 -0.823035 -0.746742 10 6 0 -2.734974 0.104323 1.286767 11 6 0 -3.966409 0.695057 1.577482 12 6 0 -4.891425 -0.227424 -0.456451 13 1 0 -3.545170 -1.409377 -1.653869 14 1 0 -1.905002 0.219793 1.977919 15 1 0 -4.083277 1.272042 2.490099 16 1 0 -5.726260 -0.360537 -1.138081 17 1 0 -6.004697 0.995869 0.930821 18 6 0 0.001075 -0.690924 -0.209410 19 6 0 1.191959 -1.473733 -0.182571 20 6 0 1.093933 -2.878209 -0.290895 21 1 0 1.984759 -3.491673 -0.307845 22 6 0 -0.138904 -3.500716 -0.365771 23 1 0 -0.198883 -4.580564 -0.455260 24 6 0 -1.308511 -2.740589 -0.258315 25 1 0 -2.271361 -3.239203 -0.213729 26 6 0 -1.265913 -1.349392 -0.154205 27 6 0 2.570197 0.600328 0.149043 28 6 0 3.828027 1.206236 0.426575 29 6 0 2.488748 -0.821801 0.011352 30 6 0 4.973315 0.449167 0.548874 31 1 0 3.898198 2.279881 0.549953 32 6 0 3.685787 -1.563769 0.123261 33 6 0 4.898726 -0.947809 0.384200 34 1 0 5.923591 0.925588 0.764877 35 1 0 3.673622 -2.640355 0.019459 36 1 0 5.796799 -1.551559 0.468506 37 6 0 1.487061 2.883445 -0.072265 38 1 0 1.772230 3.238365 0.934333 39 1 0 2.327852 3.216526 -0.698775 40 6 0 -0.837785 2.996334 -0.883342 41 1 0 -1.702312 3.536704 -1.251249 --------------------------------------------------------------------- Tp-Ph (AC-TS) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250051 1.294813 0.036963 2 6 0 0.060563 0.631799 -0.166988 3 6 0 -0.029297 3.478828 0.067884 4 6 0 -1.185666 1.391186 -0.427148 5 1 0 -0.030473 4.562244 0.154139 6 1 0 -1.722584 1.102557 -1.328430 7 6 0 -2.493376 -0.712816 0.051482 8 6 0 -4.783808 0.965672 0.233793 9 6 0 -3.671982 -1.048123 -0.616836 10 6 0 -2.445714 0.523534 0.801503 11 6 0 -3.635890 1.315858 0.912484 12 6 0 -4.796755 -0.224114 -0.523454 13 1 0 -3.708650 -1.935070 -1.239399 14 1 0 -1.759410 0.576511 1.642011 15 1 0 -3.614415 2.202346 1.538054 16 1 0 -5.699162 -0.502580 -1.059421 17 1 0 -5.675489 1.579420 0.295892 18 6 0 0.001856 -0.818830 -0.145028 19 6 0 1.201768 -1.573373 -0.131653 20 6 0 1.110475 -2.987128 -0.170848 21 1 0 2.010028 -3.589736 -0.173598 22 6 0 -0.114068 -3.630267 -0.188916 23 1 0 -0.156730 -4.714187 -0.212868 24 6 0 -1.302785 -2.887144 -0.132265 25 1 0 -2.256490 -3.400663 -0.068444 26 6 0 -1.257131 -1.496521 -0.094475 27 6 0 2.490974 0.547060 0.100837 28 6 0 3.734916 1.208758 0.259217 29 6 0 2.479346 -0.872549 -0.040295 30 6 0 4.928051 0.507229 0.262720 31 1 0 3.764535 2.285545 0.373631 32 6 0 3.714194 -1.560909 -0.043914 33 6 0 4.916980 -0.889189 0.102812 34 1 0 5.867989 1.036702 0.382709 35 1 0 3.736603 -2.637248 -0.161339 36 1 0 5.849318 -1.445140 0.095574 37 6 0 1.292528 2.797828 0.157857 38 1 0 1.771897 3.076482 1.108034 39 1 0 1.947637 3.228654 -0.614123 40 6 0 -1.178420 2.833449 -0.194900 41 1 0 -2.103436 3.381908 -0.335741 --------------------------------------------------------------------- Tp-Ph (AC-P) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229865 -1.372705 -0.121960 2 6 0 -0.054319 -0.661151 -0.221150 3 6 0 0.113377 -3.517510 -0.231049 4 6 0 1.285862 -1.333413 -0.491687 5 1 0 0.143481 -4.604101 -0.203419 6 1 0 1.573575 -1.098637 -1.530634 7 6 0 2.430804 0.816386 0.050367 8 6 0 4.867545 -0.686832 0.344893 9 6 0 3.684940 1.434632 -0.090233 10 6 0 2.377591 -0.640419 0.399699 11 6 0 3.686235 -1.341460 0.487072 12 6 0 4.856039 0.707862 0.047244 13 1 0 3.760050 2.481828 -0.352480 14 1 0 1.980614 -0.686745 1.435960 15 1 0 3.674070 -2.397073 0.733207 16 1 0 5.803598 1.220735 -0.089829 17 1 0 5.813513 -1.206480 0.446686 18 6 0 -0.058031 0.773476 -0.131798 19 6 0 -1.290742 1.484194 -0.079389 20 6 0 -1.257550 2.895054 -0.102828 21 1 0 -2.182549 3.457632 -0.084322 22 6 0 -0.062107 3.604207 -0.148849 23 1 0 -0.075493 4.688406 -0.164391 24 6 0 1.148572 2.922078 -0.136286 25 1 0 2.067176 3.493722 -0.103246 26 6 0 1.180665 1.513451 -0.107300 27 6 0 -2.496533 -0.682479 0.008708 28 6 0 -3.716303 -1.400907 0.114523 29 6 0 -2.540731 0.742777 -0.006882 30 6 0 -4.931914 -0.746427 0.193931 31 1 0 -3.706794 -2.483446 0.129384 32 6 0 -3.799726 1.385355 0.069735 33 6 0 -4.973725 0.659637 0.168656 34 1 0 -5.851126 -1.318352 0.273453 35 1 0 -3.864183 2.466425 0.058124 36 1 0 -5.925171 1.178635 0.229377 37 6 0 1.248561 -2.830450 -0.366958 38 1 0 2.185109 -3.367546 -0.478480 39 6 0 -1.240186 -2.885329 -0.145768 40 1 0 -1.754777 -3.260611 0.749772 41 1 0 -1.852399 -3.238613 -0.988913 --------------------------------------------------------------------- Tp-Ph (AC-P2) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.174315 -1.374119 0.075643 2 6 0 0.024773 -0.664618 0.313535 3 6 0 -0.143560 -3.517525 0.368895 4 6 0 -1.264543 -1.322978 0.788064 5 1 0 -0.180889 -4.604761 0.346913 6 1 0 -1.321469 -1.083031 1.868518 7 6 0 -2.472899 0.757572 0.064428 8 6 0 -4.798334 -0.679280 -0.609349 9 6 0 -3.621884 1.417757 -0.408655 10 6 0 -2.498389 -0.649296 0.192758 11 6 0 -3.659475 -1.349555 -0.153574 12 6 0 -4.780145 0.711598 -0.731170 13 1 0 -3.607136 2.492448 -0.554574 14 1 0 -3.688609 -2.429998 -0.073177 15 1 0 -5.654230 1.244088 -1.094402 16 1 0 -5.687977 -1.243507 -0.873491 17 6 0 0.025515 0.779455 0.286154 18 6 0 1.254015 1.493494 0.211812 19 6 0 1.227907 2.900242 0.355752 20 1 0 2.149263 3.470007 0.342349 21 6 0 0.029950 3.573932 0.527846 22 1 0 0.029717 4.651285 0.663930 23 6 0 -1.187640 2.878406 0.487410 24 1 0 -2.113897 3.436768 0.568818 25 6 0 -1.213896 1.493743 0.328216 26 6 0 2.427376 -0.673033 -0.140882 27 6 0 3.625940 -1.379386 -0.421315 28 6 0 2.484564 0.748326 -0.023476 29 6 0 4.835747 -0.722974 -0.571862 30 1 0 3.603100 -2.457999 -0.521213 31 6 0 3.736826 1.391242 -0.174832 32 6 0 4.892409 0.676487 -0.443135 33 1 0 5.736901 -1.289229 -0.788119 34 1 0 3.804562 2.469674 -0.092750 35 1 0 5.837314 1.198942 -0.559231 36 6 0 -1.237791 -2.824523 0.690227 37 1 0 -2.145547 -3.358732 0.954721 38 6 0 1.182499 -2.888312 0.064010 39 1 0 1.540824 -3.249751 -0.911716 40 1 0 1.923006 -3.262616 0.787238 --------------------------------------------------------------------- Tp-Ph (FP) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.468717 3.782048 0.000000 2 6 0 -1.386432 3.751338 0.000000 3 6 0 1.386432 3.751338 0.000000 4 6 0 -0.709900 2.508646 0.000000 5 6 0 -0.701559 4.956012 0.000000 6 6 0 0.701559 4.956012 0.000000 7 6 0 0.709900 2.508646 0.000000 8 1 0 -1.253231 5.891209 0.000000 9 1 0 1.253231 5.891209 0.000000 10 1 0 2.468717 3.782048 0.000000 11 6 0 -1.441430 1.235825 0.000000 12 6 0 -2.845591 -1.205686 0.000000 13 6 0 -2.845591 1.205686 0.000000 14 6 0 -0.724290 0.000000 0.000000 15 6 0 -1.441430 -1.235825 0.000000 16 6 0 -3.538119 0.000000 0.000000 17 1 0 -3.416425 2.125242 0.000000 18 1 0 -4.623912 0.000000 0.000000 19 1 0 -3.416425 -2.125242 0.000000 20 6 0 0.724290 0.000000 0.000000 21 6 0 3.538119 0.000000 0.000000 22 6 0 1.441430 -1.235825 0.000000 23 6 0 1.441430 1.235825 0.000000 24 6 0 2.845591 1.205686 0.000000 25 1 0 3.416425 2.125242 0.000000 26 1 0 4.623912 0.000000 0.000000 27 6 0 0.709900 -2.508646 0.000000 28 6 0 -0.701559 -4.956012 0.000000 29 6 0 -0.709900 -2.508646 0.000000 30 6 0 -1.386432 -3.751338 0.000000 31 1 0 -2.468717 -3.782048 0.000000 32 1 0 -1.253231 -5.891209 0.000000 33 6 0 0.701559 -4.956012 0.000000 34 1 0 1.253231 -5.891209 0.000000 35 6 0 1.386432 -3.751338 0.000000 36 1 0 2.468717 -3.782048 0.000000 37 6 0 2.845591 -1.205686 0.000000 38 1 0 3.416425 -2.125242 0.000000 --------------------------------------------------------------------- Tp-Ph (AC-oR) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.907752 0.275870 -0.136310 2 6 0 -1.486443 0.134893 -0.368898 3 6 0 -3.746248 -0.895589 -0.141320 4 6 0 -3.281221 -2.109067 -0.524495 5 6 0 -1.046850 -1.071230 -0.868249 6 1 0 -4.785230 -0.805793 0.142762 7 1 0 -3.932843 -2.976658 -0.525046 8 1 0 -0.029752 -1.170515 -1.223298 9 6 0 1.536511 -0.130732 0.200206 10 6 0 2.964136 -2.480965 0.811345 11 6 0 2.576151 -0.574087 -0.633781 12 6 0 1.231176 -0.875569 1.354020 13 6 0 1.939753 -2.039986 1.656309 14 6 0 3.281492 -1.743072 -0.332553 15 1 0 2.825825 -0.007859 -1.526610 16 1 0 0.447099 -0.532053 2.022714 17 1 0 1.697997 -2.597601 2.556380 18 1 0 4.078411 -2.074304 -0.991736 19 1 0 3.514113 -3.387025 1.046953 20 6 0 -0.583962 1.290612 -0.213678 21 6 0 -1.164527 2.588905 -0.217869 22 6 0 -0.321648 3.719576 -0.255247 23 1 0 -0.737957 4.717517 -0.277858 24 6 0 1.055505 3.579693 -0.243272 25 1 0 1.691858 4.458034 -0.276940 26 6 0 1.622068 2.308056 -0.121350 27 1 0 2.697360 2.205703 -0.016748 28 6 0 0.829208 1.157888 -0.080178 29 6 0 -1.892608 -2.267070 -0.986977 30 1 0 -1.396909 -3.100828 -0.456573 31 1 0 -1.874517 -2.624645 -2.032757 32 6 0 -3.467295 1.588783 0.024768 33 6 0 -4.863242 1.776386 0.236233 34 6 0 -2.621419 2.737987 -0.115643 35 6 0 -5.420497 3.036900 0.280206 36 1 0 -5.515940 0.923730 0.362563 37 6 0 -3.229649 4.009599 -0.093233 38 6 0 -4.594954 4.160438 0.098713 39 1 0 -6.485912 3.157727 0.443038 40 1 0 -2.633793 4.903258 -0.218587 41 1 0 -5.023991 5.157365 0.114121 --------------------------------------------------------------------- Tp-Ph (AC-oTS) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.712585 0.299427 -0.018114 2 6 0 -1.346597 0.237843 -0.263855 3 6 0 -3.442081 -0.930501 0.286956 4 6 0 -2.888192 -2.145092 0.120945 5 6 0 -0.692408 -1.050678 -0.532842 6 1 0 -4.429995 -0.852247 0.724175 7 1 0 -3.416016 -3.043754 0.424130 8 1 0 -0.028246 -1.030717 -1.391834 9 6 0 1.474978 -0.029972 0.147211 10 6 0 2.458388 -2.694874 0.343659 11 6 0 2.695562 -0.377957 -0.427141 12 6 0 0.689435 -1.061912 0.804713 13 6 0 1.253899 -2.375102 0.935150 14 6 0 3.179252 -1.687611 -0.328065 15 1 0 3.262635 0.360290 -0.983171 16 1 0 0.042244 -0.755760 1.623682 17 1 0 0.709938 -3.119872 1.507658 18 1 0 4.131154 -1.932884 -0.789442 19 1 0 2.865809 -3.696886 0.418189 20 6 0 -0.529842 1.429462 -0.184656 21 6 0 -1.138777 2.706093 -0.178934 22 6 0 -0.301650 3.848921 -0.121499 23 1 0 -0.734862 4.841526 -0.121901 24 6 0 1.073357 3.726807 -0.031226 25 1 0 1.693008 4.615913 0.021402 26 6 0 1.671369 2.456827 0.044758 27 1 0 2.741661 2.374635 0.203171 28 6 0 0.885225 1.312346 -0.020114 29 6 0 -1.568950 -2.292925 -0.563979 30 1 0 -1.037350 -3.190952 -0.246001 31 1 0 -1.765461 -2.455202 -1.637802 32 6 0 -3.370992 1.596567 -0.030442 33 6 0 -4.782048 1.702422 0.036174 34 6 0 -2.598267 2.788856 -0.180886 35 6 0 -5.417752 2.929602 -0.050388 36 1 0 -5.387888 0.809656 0.129954 37 6 0 -3.274294 4.024806 -0.276551 38 6 0 -4.657334 4.099553 -0.212793 39 1 0 -6.500932 2.982606 -0.006319 40 1 0 -2.712381 4.941304 -0.409308 41 1 0 -5.149514 5.063711 -0.293541 --------------------------------------------------------------------- Tp-Ph (AC-oP) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.827257 -2.701600 -0.322284 2 6 0 0.392158 -1.387135 -0.176943 3 6 0 2.249727 -2.947527 -0.558666 4 6 0 3.177730 -2.015651 -0.274691 5 6 0 1.416862 -0.258115 -0.258937 6 1 0 2.559581 -3.902298 -0.965380 7 1 0 4.230991 -2.217963 -0.445747 8 1 0 1.559043 -0.014996 -1.325723 9 6 0 -0.512426 1.351985 0.020319 10 6 0 1.461554 3.434211 0.179590 11 6 0 -0.846090 2.691748 -0.256152 12 6 0 0.883957 1.022715 0.454132 13 6 0 1.844483 2.162611 0.457547 14 6 0 0.104471 3.692768 -0.181466 15 1 0 -1.845257 2.951998 -0.581027 16 1 0 0.787837 0.735336 1.524034 17 1 0 2.869727 1.957561 0.743137 18 1 0 -0.188255 4.710067 -0.423870 19 1 0 2.171173 4.253090 0.217231 20 6 0 -0.997486 -1.088945 -0.085617 21 6 0 -1.960922 -2.147018 -0.101315 22 6 0 -3.327344 -1.812249 -0.103577 23 1 0 -4.075279 -2.594814 -0.126193 24 6 0 -3.766569 -0.489355 -0.093767 25 1 0 -4.829199 -0.272915 -0.090738 26 6 0 -2.844811 0.547237 -0.078143 27 1 0 -3.204922 1.567425 -0.035518 28 6 0 -1.460013 0.279518 -0.061231 29 6 0 2.776443 -0.694961 0.311520 30 1 0 2.709840 -0.780725 1.408920 31 1 0 3.545356 0.049422 0.096437 32 6 0 -0.113770 -3.801345 -0.253651 33 6 0 0.320518 -5.152475 -0.277564 34 6 0 -1.509057 -3.530205 -0.139222 35 6 0 -0.580748 -6.197811 -0.205587 36 1 0 1.377060 -5.381135 -0.336315 37 6 0 -2.408299 -4.621551 -0.066162 38 6 0 -1.958247 -5.929131 -0.100745 39 1 0 -0.224235 -7.222894 -0.221332 40 1 0 -3.472680 -4.447561 0.032029 41 1 0 -2.670008 -6.746258 -0.037968 --------------------------------------------------------------------- Tp-Tp (AC-R) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.799738 3.979964 2.758634 2 6 0 2.601052 3.100114 2.154604 3 6 0 2.148314 0.832945 0.426871 4 6 0 3.487435 1.199691 0.711533 5 6 0 1.135767 1.499315 1.145001 6 1 0 0.123089 1.127041 1.077771 7 6 0 4.574956 0.392943 0.251003 8 6 0 6.693701 -1.280947 -0.514308 9 6 0 4.296287 -0.818799 -0.456963 10 6 0 5.925641 0.743008 0.534022 11 6 0 6.969797 -0.072440 0.154237 12 6 0 5.389456 -1.640867 -0.810760 13 1 0 6.150015 1.664174 1.057137 14 1 0 7.993339 0.210468 0.375428 15 1 0 5.225999 -2.574182 -1.332195 16 1 0 7.507857 -1.937340 -0.804840 17 6 0 2.922507 -1.155195 -0.836466 18 6 0 1.849977 -0.282710 -0.482831 19 6 0 2.648416 -2.309601 -1.600284 20 1 0 3.441991 -2.995630 -1.863738 21 6 0 1.367650 -2.578675 -2.050080 22 1 0 1.173737 -3.468334 -2.640535 23 6 0 0.550956 -0.526730 -1.022886 24 6 0 0.336232 -1.673667 -1.788718 25 1 0 -0.651543 -1.847060 -2.203285 26 6 0 -0.582327 0.462399 -0.995431 27 6 0 -2.646218 2.280276 -1.510074 28 6 0 -0.349146 1.627802 -1.730482 29 6 0 -1.878043 0.212074 -0.437200 30 6 0 -2.939400 1.102825 -0.787522 31 6 0 -1.366206 2.558181 -1.954526 32 1 0 0.636065 1.792404 -2.155977 33 1 0 -1.164189 3.467506 -2.511776 34 1 0 -3.432048 2.988301 -1.737323 35 6 0 -2.167535 -0.885523 0.506106 36 6 0 -2.741771 -2.961048 2.356543 37 6 0 -3.516551 -1.200477 0.840695 38 6 0 -1.142735 -1.602158 1.171182 39 6 0 -1.412808 -2.618961 2.073665 40 6 0 -3.767094 -2.249910 1.755125 41 1 0 -0.106930 -1.357275 0.992343 42 1 0 -0.593144 -3.136803 2.562338 43 1 0 -4.786038 -2.498261 2.023387 44 1 0 -2.971060 -3.756867 3.058569 45 6 0 -4.619313 -0.407432 0.289684 46 6 0 -6.729795 1.209107 -0.656167 47 6 0 -4.331030 0.769485 -0.448900 48 6 0 -5.971881 -0.760327 0.508110 49 6 0 -7.013268 0.028300 0.047007 50 6 0 -5.412810 1.563232 -0.900821 51 1 0 -6.216628 -1.670911 1.040475 52 1 0 -8.041077 -0.271181 0.227893 53 1 0 -5.229082 2.464563 -1.471113 54 1 0 -7.535417 1.837980 -1.022536 55 6 0 3.754916 2.412034 1.547591 56 1 0 4.464067 2.180350 2.356114 57 1 0 4.303467 3.155393 0.941767 58 6 0 1.338726 2.625108 1.979568 59 1 0 0.484651 3.085483 2.462699 --------------------------------------------------------------------- Tp-Tp (AC-TS) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.895051 4.539467 1.559977 2 6 0 2.676623 3.533961 1.210032 3 6 0 2.184255 0.874151 0.284245 4 6 0 3.495436 1.249584 0.485553 5 6 0 1.086958 1.762918 0.713714 6 1 0 0.323559 1.315375 1.343204 7 6 0 4.564443 0.307484 0.218278 8 6 0 6.633109 -1.561739 -0.197591 9 6 0 4.265454 -0.977874 -0.323196 10 6 0 5.913001 0.627655 0.517117 11 6 0 6.931904 -0.286678 0.313105 12 6 0 5.324949 -1.894797 -0.510186 13 1 0 6.160768 1.600404 0.924385 14 1 0 7.956007 -0.020627 0.555370 15 1 0 5.123624 -2.885580 -0.898813 16 1 0 7.425174 -2.288769 -0.347492 17 6 0 2.891604 -1.292884 -0.705768 18 6 0 1.859772 -0.367374 -0.398433 19 6 0 2.557668 -2.464540 -1.425866 20 1 0 3.325384 -3.185269 -1.678067 21 6 0 1.263686 -2.697400 -1.858536 22 1 0 1.036022 -3.591364 -2.430131 23 6 0 0.528953 -0.620720 -0.852912 24 6 0 0.249182 -1.769473 -1.585394 25 1 0 -0.755644 -1.939323 -1.957046 26 6 0 -0.514165 0.416011 -0.659966 27 6 0 -2.341697 2.555888 -0.662597 28 6 0 -0.079300 1.753297 -0.952711 29 6 0 -1.824401 0.186126 -0.177125 30 6 0 -2.787896 1.234788 -0.355787 31 6 0 -1.027669 2.820925 -0.926472 32 1 0 0.771564 1.876285 -1.615246 33 1 0 -0.704385 3.828614 -1.165390 34 1 0 -3.053015 3.369614 -0.698560 35 6 0 -2.257602 -1.053168 0.492463 36 6 0 -3.126185 -3.384962 1.833429 37 6 0 -3.645467 -1.341059 0.600920 38 6 0 -1.342279 -1.916090 1.137026 39 6 0 -1.761976 -3.062957 1.793276 40 6 0 -4.048556 -2.525317 1.258858 41 1 0 -0.288571 -1.676073 1.146560 42 1 0 -1.032602 -3.698622 2.285406 43 1 0 -5.101348 -2.758882 1.355708 44 1 0 -3.464872 -4.282681 2.341002 45 6 0 -4.630625 -0.376830 0.107486 46 6 0 -6.533460 1.569476 -0.660837 47 6 0 -4.207015 0.932538 -0.265780 48 6 0 -6.006703 -0.683050 0.045814 49 6 0 -6.943647 0.267186 -0.330543 50 6 0 -5.188455 1.889905 -0.632538 51 1 0 -6.352286 -1.680143 0.288017 52 1 0 -7.994937 -0.000333 -0.370802 53 1 0 -4.895755 2.889202 -0.926771 54 1 0 -7.263056 2.316940 -0.954668 55 6 0 3.838022 2.622427 1.008430 56 1 0 4.379884 2.550728 1.963962 57 1 0 4.554116 3.103941 0.326261 58 6 0 1.398176 3.140888 1.068730 59 1 0 0.578747 3.807334 1.315710 --------------------------------------------------------------------- Tp-Tp (AC-P) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.348408 4.544238 1.341145 2 6 0 3.030804 3.535556 1.087451 3 6 0 2.299106 0.897869 0.256997 4 6 0 3.636753 1.168846 0.424523 5 6 0 1.215163 1.883190 0.678018 6 1 0 0.769379 1.523412 1.620465 7 6 0 4.634572 0.174670 0.080447 8 6 0 6.577920 -1.775701 -0.545149 9 6 0 4.239612 -1.074457 -0.482386 10 6 0 6.015164 0.410780 0.311032 11 6 0 6.970187 -0.542449 0.006368 12 6 0 5.238786 -2.032017 -0.781888 13 1 0 6.337891 1.349180 0.744503 14 1 0 8.019319 -0.338834 0.197419 15 1 0 4.965835 -2.992951 -1.200660 16 1 0 7.322345 -2.529079 -0.783408 17 6 0 2.827084 -1.320717 -0.733095 18 6 0 1.870468 -0.339234 -0.347261 19 6 0 2.371335 -2.501074 -1.362557 20 1 0 3.082314 -3.252587 -1.682230 21 6 0 1.024278 -2.723998 -1.611791 22 1 0 0.709193 -3.625232 -2.126874 23 6 0 0.473597 -0.600891 -0.570867 24 6 0 0.076978 -1.782836 -1.212261 25 1 0 -0.970061 -1.948340 -1.435257 26 6 0 -0.503008 0.435511 -0.276568 27 6 0 -2.277136 2.639238 -0.337447 28 6 0 0.047910 1.824353 -0.389413 29 6 0 -1.852160 0.218087 0.063185 30 6 0 -2.768430 1.287953 -0.206669 31 6 0 -0.955920 2.910017 -0.329651 32 1 0 0.542824 1.922690 -1.370001 33 1 0 -0.610019 3.936847 -0.364516 34 1 0 -2.985450 3.455588 -0.382322 35 6 0 -2.379802 -1.021763 0.654529 36 6 0 -3.448035 -3.313515 1.904350 37 6 0 -3.773532 -1.286399 0.587279 38 6 0 -1.561041 -1.888552 1.412246 39 6 0 -2.081311 -3.017197 2.025398 40 6 0 -4.279126 -2.451617 1.207017 41 1 0 -0.509982 -1.663146 1.537994 42 1 0 -1.431277 -3.659901 2.610546 43 1 0 -5.340587 -2.664293 1.177078 44 1 0 -3.861742 -4.195810 2.382209 45 6 0 -4.659142 -0.318671 -0.057747 46 6 0 -6.389072 1.643647 -1.145876 47 6 0 -4.170028 0.991868 -0.359956 48 6 0 -6.006929 -0.612897 -0.342924 49 6 0 -6.857311 0.345427 -0.875644 50 6 0 -5.067994 1.957443 -0.893695 51 1 0 -6.396756 -1.605827 -0.157262 52 1 0 -7.889770 0.086284 -1.088246 53 1 0 -4.714983 2.948887 -1.145787 54 1 0 -7.054712 2.389491 -1.566925 55 6 0 1.731767 3.271449 0.938277 56 1 0 1.002060 4.058632 1.097973 57 6 0 4.109897 2.506130 0.953810 58 1 0 4.601870 2.371727 1.929664 59 1 0 4.895468 2.900733 0.295996 --------------------------------------------------------------------- Tp-Tp (AC-P2) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.581643 4.552753 1.133673 2 6 0 3.250890 3.527924 0.978876 3 6 0 2.435761 0.840945 0.384652 4 6 0 3.769675 1.151424 0.270652 5 6 0 1.448172 1.802155 1.023801 6 1 0 1.326754 1.436967 2.062987 7 6 0 4.718789 0.149050 -0.169236 8 6 0 6.575998 -1.834368 -0.939642 9 6 0 4.262938 -1.150153 -0.532939 10 6 0 6.111578 0.422266 -0.220336 11 6 0 7.025426 -0.545837 -0.598143 12 6 0 5.222430 -2.123329 -0.907150 13 1 0 6.478202 1.405025 0.049797 14 1 0 8.085493 -0.311158 -0.623731 15 1 0 4.905843 -3.125748 -1.168586 16 1 0 7.286464 -2.603781 -1.226936 17 6 0 2.832374 -1.430416 -0.528608 18 6 0 1.921426 -0.442292 -0.041228 19 6 0 2.325873 -2.647956 -1.033016 20 1 0 2.997615 -3.409351 -1.408924 21 6 0 0.962845 -2.865737 -1.105875 22 1 0 0.579710 -3.783617 -1.541691 23 6 0 0.504977 -0.700425 -0.064593 24 6 0 0.068286 -1.894909 -0.646338 25 1 0 -0.988981 -2.077906 -0.773249 26 6 0 -0.471694 0.377558 0.263820 27 6 0 -2.113506 2.611975 -0.147040 28 6 0 0.037935 1.675859 0.455481 29 6 0 -1.901250 0.215962 0.227315 30 6 0 -2.702200 1.332230 -0.140318 31 6 0 -0.795404 2.783668 0.244485 32 1 0 -0.404959 3.789758 0.335837 33 1 0 -2.700332 3.487908 -0.395348 34 6 0 -2.605190 -0.988495 0.694679 35 6 0 -3.994045 -3.220668 1.738785 36 6 0 -3.982762 -1.175720 0.397767 37 6 0 -1.983629 -1.895349 1.587739 38 6 0 -2.654638 -2.994425 2.097346 39 6 0 -4.643856 -2.313847 0.916379 40 1 0 -0.958911 -1.718437 1.890748 41 1 0 -2.148982 -3.666311 2.784507 42 1 0 -5.695329 -2.467841 0.703991 43 1 0 -4.531294 -4.078531 2.132041 44 6 0 -4.706694 -0.150291 -0.358148 45 6 0 -6.134404 1.914485 -1.640643 46 6 0 -4.101128 1.121543 -0.538793 47 6 0 -6.010871 -0.363923 -0.857714 48 6 0 -6.719150 0.647395 -1.489865 49 6 0 -4.846811 2.139868 -1.175848 50 1 0 -6.473382 -1.339343 -0.759527 51 1 0 -7.717890 0.454689 -1.870022 52 1 0 -4.403718 3.115161 -1.338473 53 1 0 -6.677181 2.713609 -2.136684 54 6 0 1.967988 3.209511 1.153130 55 1 0 1.270107 3.973274 1.481291 56 6 0 4.302959 2.528258 0.611236 57 1 0 5.025398 2.455815 1.439631 58 1 0 4.889203 2.913451 -0.235366 --------------------------------------------------------------------- Tp-Tp (FP) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.615676 4.623060 1.018236 2 6 0 3.268811 3.627251 0.759178 3 6 0 2.373713 1.052463 0.088782 4 6 0 3.766785 1.294348 0.277610 5 6 0 1.434269 2.116131 0.239844 6 6 0 4.723236 0.195441 0.098366 7 6 0 6.563017 -1.911185 -0.288729 8 6 0 4.277096 -1.050745 -0.415881 9 6 0 6.092868 0.346478 0.417687 10 6 0 7.002208 -0.682262 0.228412 11 6 0 5.223524 -2.086070 -0.598890 12 1 0 6.452093 1.279937 0.833758 13 1 0 8.046497 -0.536909 0.488056 14 1 0 4.904669 -3.051196 -0.973464 15 1 0 7.263723 -2.727750 -0.434871 16 6 0 2.853883 -1.252202 -0.714188 17 6 0 1.911122 -0.242615 -0.351971 18 6 0 2.387441 -2.413880 -1.348663 19 1 0 3.080819 -3.180582 -1.671561 20 6 0 1.031239 -2.586362 -1.616767 21 1 0 0.695471 -3.465048 -2.159251 22 6 0 0.512418 -0.487444 -0.498291 23 6 0 0.104431 -1.644513 -1.186119 24 1 0 -0.945560 -1.801953 -1.396619 25 6 0 -0.459477 0.521982 -0.059319 26 6 0 -2.294132 2.637770 -0.059143 27 6 0 0.000603 1.848846 0.093977 28 6 0 -1.867941 0.248051 0.109463 29 6 0 -2.788760 1.308872 -0.057615 30 6 0 -0.954788 2.897353 0.105739 31 1 0 -0.635701 3.929067 0.183075 32 1 0 -2.978075 3.474419 -0.130805 33 6 0 -2.398688 -1.041239 0.577007 34 6 0 -3.449866 -3.458839 1.606471 35 6 0 -3.788952 -1.322594 0.465968 36 6 0 -1.586159 -1.958747 1.288078 37 6 0 -2.092608 -3.145711 1.790027 38 6 0 -4.279791 -2.550645 0.969579 39 1 0 -0.544982 -1.719927 1.462816 40 1 0 -1.442593 -3.821313 2.338038 41 1 0 -5.336983 -2.777380 0.897231 42 1 0 -3.857453 -4.387679 1.994198 43 6 0 -4.691941 -0.309126 -0.082196 44 6 0 -6.444780 1.721377 -0.954444 45 6 0 -4.212893 1.018583 -0.247149 46 6 0 -6.041059 -0.591164 -0.394561 47 6 0 -6.908035 0.402201 -0.823886 48 6 0 -5.119384 2.017302 -0.674524 49 1 0 -6.414128 -1.605255 -0.310378 50 1 0 -7.938606 0.156617 -1.062068 51 1 0 -4.776947 3.034877 -0.819790 52 1 0 -7.114345 2.506828 -1.291892 53 6 0 1.909383 3.395213 0.575905 54 1 0 1.221412 4.219999 0.712701 55 6 0 4.187425 2.591976 0.610610 56 1 0 5.239692 2.812419 0.740371 --------------------------------------------------------------------- Tp-Tp (AC-oR) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.989475 4.013124 2.655910 2 6 0 2.771071 3.118480 2.082027 3 6 0 2.140668 0.845317 0.428558 4 6 0 3.763056 2.435798 1.461332 5 6 0 3.507506 1.243746 0.694015 6 6 0 1.151818 1.478278 1.149095 7 1 0 4.778017 2.791408 1.565628 8 1 0 0.134157 1.115479 1.111761 9 6 0 4.587044 0.411993 0.240586 10 6 0 6.684842 -1.322195 -0.454988 11 6 0 4.295497 -0.816462 -0.437760 12 6 0 5.943695 0.744832 0.520328 13 6 0 6.977251 -0.099895 0.174911 14 6 0 5.374838 -1.667062 -0.752334 15 1 0 6.188150 1.671983 1.019762 16 1 0 8.003087 0.172753 0.397396 17 1 0 5.199898 -2.615266 -1.241592 18 1 0 7.488025 -2.003835 -0.716475 19 6 0 2.921299 -1.145637 -0.835788 20 6 0 1.851040 -0.272185 -0.490588 21 6 0 2.653758 -2.290683 -1.613517 22 1 0 3.447913 -2.974496 -1.880198 23 6 0 1.375947 -2.552553 -2.079484 24 1 0 1.186769 -3.434957 -2.682134 25 6 0 0.556859 -0.509155 -1.037288 26 6 0 0.344979 -1.650078 -1.816360 27 1 0 -0.640864 -1.818387 -2.237516 28 6 0 -0.581064 0.474925 -1.000525 29 6 0 -2.656129 2.284384 -1.498876 30 6 0 -0.357061 1.643482 -1.732832 31 6 0 -1.873268 0.214884 -0.439064 32 6 0 -2.940314 1.103084 -0.779396 33 6 0 -1.379580 2.569335 -1.949363 34 1 0 0.625803 1.814802 -2.161097 35 1 0 -1.184796 3.481011 -2.505412 36 1 0 -3.446320 2.989242 -1.720727 37 6 0 -2.154984 -0.892376 0.495632 38 6 0 -2.714339 -2.990435 2.325616 39 6 0 -3.501513 -1.216579 0.831574 40 6 0 -1.125152 -1.611544 1.150152 41 6 0 -1.387851 -2.639270 2.042453 42 6 0 -3.744516 -2.277091 1.735239 43 1 0 -0.090956 -1.359932 0.971636 44 1 0 -0.564308 -3.158662 2.522910 45 1 0 -4.761497 -2.532974 2.003815 46 1 0 -2.937985 -3.795047 3.019396 47 6 0 -4.609711 -0.422034 0.293645 48 6 0 -6.730448 1.197114 -0.624211 49 6 0 -4.329096 0.762579 -0.435432 50 6 0 -5.959992 -0.781222 0.516216 51 6 0 -7.006427 0.008517 0.068702 52 6 0 -5.415924 1.557551 -0.872898 53 1 0 -6.199007 -1.697512 1.041315 54 1 0 -8.032265 -0.295907 0.252494 55 1 0 -5.238349 2.465421 -1.434678 56 1 0 -7.539966 1.827390 -0.979422 57 6 0 1.381018 2.640703 2.018076 58 1 0 1.002363 2.418204 3.032436 59 1 0 0.703737 3.454892 1.700087 --------------------------------------------------------------------- Tp-Tp (AC-oTS) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.005355 4.619144 1.132843 2 6 0 2.794403 3.560254 1.020587 3 6 0 2.178678 0.851759 0.306751 4 6 0 3.770059 2.695464 0.687291 5 6 0 3.496629 1.287376 0.411931 6 6 0 1.083715 1.708069 0.759194 7 1 0 4.777793 3.064154 0.539319 8 1 0 0.340454 1.209947 1.371506 9 6 0 4.572617 0.333442 0.195929 10 6 0 6.639301 -1.560214 -0.100749 11 6 0 4.276785 -0.976890 -0.287592 12 6 0 5.915198 0.659503 0.508752 13 6 0 6.933825 -0.267242 0.363109 14 6 0 5.333941 -1.903185 -0.419403 15 1 0 6.156533 1.641284 0.897485 16 1 0 7.953035 0.002741 0.620740 17 1 0 5.131996 -2.910488 -0.763352 18 1 0 7.430649 -2.296029 -0.204332 19 6 0 2.906700 -1.307091 -0.677818 20 6 0 1.867454 -0.395795 -0.362901 21 6 0 2.584637 -2.469704 -1.416914 22 1 0 3.358423 -3.181846 -1.676001 23 6 0 1.295109 -2.695716 -1.867939 24 1 0 1.075065 -3.580577 -2.456426 25 6 0 0.542014 -0.638916 -0.835895 26 6 0 0.274977 -1.770903 -1.596736 27 1 0 -0.722871 -1.933863 -1.989782 28 6 0 -0.496847 0.406214 -0.634197 29 6 0 -2.307624 2.560876 -0.606171 30 6 0 -0.043660 1.750340 -0.894225 31 6 0 -1.808946 0.178209 -0.163163 32 6 0 -2.765298 1.238794 -0.325515 33 6 0 -0.990777 2.819727 -0.863234 34 1 0 0.795264 1.878900 -1.572216 35 1 0 -0.664737 3.828410 -1.095120 36 1 0 -3.012894 3.379965 -0.637106 37 6 0 -2.257031 -1.072437 0.476224 38 6 0 -3.154576 -3.426505 1.757958 39 6 0 -3.647686 -1.352522 0.565752 40 6 0 -1.353977 -1.955908 1.109484 41 6 0 -1.787988 -3.114082 1.736508 42 6 0 -4.065412 -2.547550 1.193999 43 1 0 -0.298356 -1.725567 1.133786 44 1 0 -1.067599 -3.765934 2.220608 45 1 0 -5.120722 -2.775085 1.276276 46 1 0 -3.504364 -4.332406 2.242921 47 6 0 -4.621988 -0.370532 0.085324 48 6 0 -6.505535 1.606238 -0.652497 49 6 0 -4.186527 0.944516 -0.253665 50 6 0 -5.999136 -0.666168 0.004187 51 6 0 -6.926674 0.298933 -0.357732 52 6 0 -5.158954 1.917182 -0.604848 53 1 0 -6.353273 -1.666348 0.219807 54 1 0 -7.979180 0.039213 -0.413756 55 1 0 -4.857869 2.921771 -0.871206 56 1 0 -7.227833 2.365376 -0.934091 57 6 0 1.413438 3.079411 1.318102 58 1 0 1.324159 2.962085 2.411741 59 1 0 0.655910 3.825479 1.067037 --------------------------------------------------------------------- Tp-Tp (AC-oP) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.404096 4.342850 1.773179 2 6 0 3.135130 3.437664 1.236395 3 6 0 2.280209 0.934698 0.172592 4 6 0 3.948336 2.366276 1.254473 5 6 0 3.604230 1.138619 0.531240 6 6 0 1.241709 2.002362 0.504191 7 1 0 4.877435 2.411478 1.809924 8 1 0 0.882854 1.828909 1.532219 9 6 0 4.614246 0.152788 0.194980 10 6 0 6.574437 -1.754964 -0.500080 11 6 0 4.237086 -1.046531 -0.481002 12 6 0 5.984977 0.364162 0.494845 13 6 0 6.948117 -0.569084 0.158844 14 6 0 5.246299 -1.983152 -0.812839 15 1 0 6.296463 1.277066 0.986615 16 1 0 7.990330 -0.382674 0.398641 17 1 0 4.989959 -2.901977 -1.325934 18 1 0 7.326309 -2.490631 -0.768306 19 6 0 2.834379 -1.274422 -0.799916 20 6 0 1.868541 -0.280633 -0.452150 21 6 0 2.386746 -2.448752 -1.437861 22 1 0 3.097652 -3.210957 -1.731301 23 6 0 1.040567 -2.666901 -1.715319 24 1 0 0.735573 -3.568425 -2.235960 25 6 0 0.471435 -0.549199 -0.677963 26 6 0 0.084573 -1.735261 -1.320322 27 1 0 -0.961562 -1.911099 -1.540361 28 6 0 -0.503127 0.465553 -0.334912 29 6 0 -2.320298 2.633890 -0.319779 30 6 0 0.018344 1.865165 -0.465735 31 6 0 -1.842196 0.218684 0.037397 32 6 0 -2.784098 1.271813 -0.189651 33 6 0 -1.005824 2.930612 -0.355058 34 1 0 0.446313 1.961000 -1.480089 35 1 0 -0.682209 3.964970 -0.378743 36 1 0 -3.044566 3.437568 -0.322362 37 6 0 -2.326808 -1.037423 0.630200 38 6 0 -3.312363 -3.361218 1.891164 39 6 0 -3.717905 -1.325325 0.609707 40 6 0 -1.467425 -1.900130 1.347693 41 6 0 -1.946818 -3.043675 1.965910 42 6 0 -4.181609 -2.505611 1.234292 43 1 0 -0.416446 -1.658564 1.439522 44 1 0 -1.265748 -3.681856 2.519927 45 1 0 -5.240134 -2.734694 1.240502 46 1 0 -3.694223 -4.255131 2.373974 47 6 0 -4.642278 -0.367105 0.007126 48 6 0 -6.441439 1.575162 -0.999612 49 6 0 -4.186023 0.954083 -0.297245 50 6 0 -5.994119 -0.682278 -0.235633 51 6 0 -6.878584 0.266345 -0.728163 52 6 0 -5.117710 1.909125 -0.789493 53 1 0 -6.359598 -1.684357 -0.048987 54 1 0 -7.913099 -0.008343 -0.908798 55 1 0 -4.789947 2.908929 -1.043212 56 1 0 -7.133524 2.313958 -1.389476 57 6 0 1.855759 3.411589 0.449575 58 1 0 1.157091 4.149985 0.848971 59 1 0 2.057999 3.690422 -0.597309 --------------------------------------------------------------------- Bp-Ph (RC-R) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.406022 -2.989057 0.555841 2 6 0 0.676767 -2.704050 -0.194459 3 6 0 -0.078367 -1.513971 -0.025002 4 6 0 0.535765 -3.468897 -1.341170 5 6 0 -0.390685 -3.095567 -2.333806 6 6 0 -1.012963 -1.154633 -1.038708 7 1 0 1.144507 -4.356799 -1.476413 8 1 0 -0.507080 -3.709716 -3.221066 9 1 0 -1.650547 -0.290268 -0.897481 10 6 0 0.078367 1.513971 -0.025002 11 6 0 0.390685 3.095567 -2.333806 12 6 0 -0.676767 2.704050 -0.194459 13 6 0 1.012963 1.154633 -1.038708 14 6 0 1.167819 1.943937 -2.172328 15 6 0 -0.535765 3.468897 -1.341170 16 1 0 -1.406022 2.989057 0.555841 17 1 0 1.650547 0.290268 -0.897481 18 1 0 1.899876 1.669399 -2.924333 19 1 0 -1.144507 4.356799 -1.476413 20 1 0 0.507080 3.709716 -3.221066 21 6 0 0.048983 -0.722650 1.197232 22 6 0 0.171080 -1.393003 2.435127 23 1 0 0.242445 -2.474598 2.447747 24 6 0 0.093225 -0.700645 3.630607 25 1 0 0.145681 -1.238194 4.571506 26 6 0 -0.093225 0.700645 3.630607 27 1 0 -0.145681 1.238194 4.571506 28 6 0 -0.171080 1.393003 2.435127 29 1 0 -0.242445 2.474598 2.447747 30 6 0 -0.048983 0.722650 1.197232 31 6 0 -1.167819 -1.943937 -2.172328 32 1 0 -1.899876 -1.669399 -2.924333 --------------------------------------------------------------------- Bp-Ph (RC-TS) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.403229 4.733969 0.542507 2 6 0 0.523845 4.161900 0.275069 3 6 0 0.622888 2.796054 -0.007479 4 6 0 -0.711873 4.804134 0.278120 5 6 0 -1.926595 4.125539 -0.001821 6 6 0 -0.621265 2.037539 -0.315070 7 1 0 -0.745928 5.862329 0.520285 8 1 0 -2.863975 4.669896 0.008258 9 1 0 -0.534460 1.598228 -1.321502 10 6 0 0.609064 -0.085533 0.228366 11 6 0 -1.926781 -1.387284 0.188725 12 6 0 0.487262 -1.393507 -0.211287 13 6 0 -0.613776 0.691459 0.641699 14 6 0 -1.885543 -0.084451 0.603008 15 6 0 -0.751335 -2.059874 -0.238491 16 1 0 1.365332 -1.916266 -0.577070 17 1 0 -0.481279 1.114109 1.648228 18 1 0 -2.786103 0.399312 0.966819 19 1 0 -0.805672 -3.084650 -0.588490 20 1 0 -2.871519 -1.922920 0.203161 21 6 0 1.881914 2.071377 0.067481 22 6 0 3.116474 2.756907 0.012555 23 1 0 3.133503 3.831555 -0.125920 24 6 0 4.321875 2.071586 0.082957 25 1 0 5.259478 2.613812 0.026246 26 6 0 4.315217 0.677451 0.228174 27 1 0 5.252294 0.134893 0.304372 28 6 0 3.111228 -0.021361 0.284191 29 1 0 3.129383 -1.095603 0.429058 30 6 0 1.876890 0.643467 0.190040 31 6 0 -1.885998 2.791784 -0.285057 32 1 0 -2.796057 2.251508 -0.524471 --------------------------------------------------------------------- Bp-Ph (RC-P) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.332351 3.421170 0.861931 2 6 0 -0.124916 2.843087 -0.029500 3 6 0 0.041853 1.445822 0.054715 4 6 0 -0.092843 3.507090 -1.241191 5 6 0 0.103445 2.810436 -2.477726 6 1 0 -0.243641 4.581680 -1.258655 7 1 0 0.100649 3.367278 -3.408745 8 6 0 -0.041853 -1.445822 0.054715 9 6 0 -0.103445 -2.810436 -2.477726 10 6 0 0.124916 -2.843087 -0.029500 11 6 0 -0.284351 -1.468115 -2.478356 12 6 0 0.092843 -3.507090 -1.241191 13 1 0 0.332351 -3.421170 0.861931 14 1 0 -0.462103 -0.948494 -3.412703 15 1 0 0.243641 -4.581680 -1.258655 16 1 0 -0.100649 -3.367278 -3.408745 17 6 0 -0.024078 0.723246 1.287660 18 6 0 -0.072620 1.397747 2.541480 19 1 0 -0.103063 2.479115 2.572365 20 6 0 -0.039904 0.706179 3.732388 21 1 0 -0.064776 1.247355 4.672427 22 6 0 0.039904 -0.706179 3.732388 23 1 0 0.064776 -1.247355 4.672427 24 6 0 0.072620 -1.397747 2.541480 25 1 0 0.103063 -2.479115 2.572365 26 6 0 0.024078 -0.723246 1.287660 27 6 0 0.379124 0.676901 -1.207094 28 1 0 1.458942 0.420669 -1.121017 29 6 0 -0.379124 -0.676901 -1.207094 30 1 0 -1.458942 -0.420669 -1.121017 31 6 0 0.284351 1.468115 -2.478356 32 1 0 0.462103 0.948494 -3.412703 --------------------------------------------------------------------- Tp-Ph (RC-R) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.397292 1.440052 -0.182815 2 6 0 0.130445 0.807979 -0.473627 3 6 0 1.484348 2.840975 -0.304672 4 6 0 0.413721 3.599659 -0.753266 5 6 0 -0.927341 1.614288 -1.001890 6 1 0 2.413549 3.348455 -0.081257 7 1 0 0.524062 4.674700 -0.853077 8 1 0 -1.835343 1.141484 -1.347993 9 6 0 -2.534101 -0.663199 0.092915 10 6 0 -4.932595 0.428765 1.080130 11 6 0 -3.775836 -0.980675 -0.512819 12 6 0 -2.530066 0.203792 1.218569 13 6 0 -3.718390 0.731519 1.708685 14 6 0 -4.954655 -0.424553 -0.035399 15 1 0 -3.801186 -1.626430 -1.384054 16 1 0 -1.595704 0.421483 1.723435 17 1 0 -3.702539 1.374332 2.582625 18 1 0 -5.895060 -0.649911 -0.527576 19 1 0 -5.859304 0.848446 1.458481 20 6 0 -0.005297 -0.617591 -0.325997 21 6 0 1.181276 -1.411874 -0.257232 22 6 0 1.080876 -2.774724 -0.555098 23 1 0 1.972784 -3.385630 -0.615483 24 6 0 -0.157945 -3.385242 -0.815945 25 1 0 -0.192449 -4.444827 -1.045639 26 6 0 -1.332208 -2.662219 -0.692035 27 1 0 -2.286696 -3.172274 -0.747322 28 6 0 -1.293009 -1.292782 -0.360065 29 6 0 2.545702 0.628851 0.195901 30 6 0 3.763187 1.210342 0.624727 31 6 0 2.462128 -0.786782 0.089823 32 6 0 4.868153 0.429693 0.920338 33 1 0 3.844453 2.284057 0.735988 34 6 0 3.599360 -1.560855 0.395705 35 6 0 4.787829 -0.966147 0.798430 36 1 0 5.789486 0.898478 1.250186 37 1 0 3.554744 -2.642132 0.350785 38 1 0 5.646594 -1.586233 1.034606 39 6 0 -0.794155 2.977283 -1.132896 40 1 0 -1.604387 3.565851 -1.549536 --------------------------------------------------------------------- Tp-Ph (RC-TS) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.308168 1.305882 0.042200 2 6 0 0.080809 0.660758 -0.148715 3 6 0 1.328729 2.728259 0.183561 4 6 0 0.149400 3.488375 0.121146 5 6 0 -1.188313 1.449131 -0.345455 6 1 0 2.261904 3.246961 0.353634 7 1 0 0.212205 4.566531 0.234158 8 1 0 -1.590319 1.276627 -1.354215 9 6 0 -2.500134 -0.639303 0.034790 10 6 0 -4.801983 1.043756 0.280464 11 6 0 -3.746383 -1.069992 -0.417301 12 6 0 -2.366021 0.721728 0.603744 13 6 0 -3.597352 1.512609 0.725142 14 6 0 -4.868706 -0.248106 -0.299034 15 1 0 -3.852505 -2.034052 -0.900543 16 1 0 -1.860222 0.691927 1.576974 17 1 0 -3.527827 2.488744 1.194004 18 1 0 -5.821810 -0.608864 -0.674043 19 1 0 -5.702195 1.641034 0.371756 20 6 0 -0.005496 -0.774534 -0.133207 21 6 0 1.178351 -1.559794 -0.123484 22 6 0 1.052483 -2.970015 -0.175214 23 1 0 1.937762 -3.592909 -0.179305 24 6 0 -0.184575 -3.591952 -0.207421 25 1 0 -0.247485 -4.674322 -0.237118 26 6 0 -1.354793 -2.825304 -0.161581 27 1 0 -2.314791 -3.325696 -0.108657 28 6 0 -1.285255 -1.431249 -0.112793 29 6 0 2.539347 0.516651 0.093659 30 6 0 3.807137 1.129931 0.236031 31 6 0 2.478083 -0.900335 -0.040079 32 6 0 4.974937 0.386646 0.230434 33 1 0 3.884929 2.204443 0.341568 34 6 0 3.688133 -1.634886 -0.052556 35 6 0 4.915291 -1.008866 0.079233 36 1 0 5.933172 0.885393 0.336794 37 1 0 3.671229 -2.711607 -0.164837 38 1 0 5.826908 -1.597932 0.066966 39 6 0 -1.068894 2.904983 -0.127245 40 1 0 -1.954208 3.519743 -0.246866 --------------------------------------------------------------------- Tp-Ph (RC-P) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254124 -1.397962 -0.117671 2 6 0 -0.044958 -0.652470 -0.160888 3 6 0 -1.180278 -2.799370 -0.162512 4 6 0 0.050689 -3.506153 -0.219966 5 6 0 1.279847 -1.352447 -0.398431 6 1 0 -2.087457 -3.388344 -0.132523 7 1 0 0.030256 -4.591046 -0.215555 8 1 0 1.532331 -1.164048 -1.466857 9 6 0 2.436558 0.809721 0.058403 10 6 0 4.886113 -0.677992 0.312136 11 6 0 3.693742 1.444003 -0.044746 12 6 0 2.391148 -0.657308 0.426490 13 6 0 3.719862 -1.353311 0.438800 14 6 0 4.872264 0.736659 0.077727 15 1 0 3.754466 2.500857 -0.270748 16 1 0 2.053435 -0.690756 1.486980 17 1 0 3.732293 -2.416565 0.648825 18 1 0 5.816079 1.262355 -0.027192 19 1 0 5.836345 -1.196376 0.383258 20 6 0 -0.052803 0.756264 -0.087460 21 6 0 -1.302563 1.467111 -0.067345 22 6 0 -1.274806 2.862017 -0.154241 23 1 0 -2.197320 3.427542 -0.171845 24 6 0 -0.069533 3.571948 -0.234911 25 1 0 -0.092180 4.654272 -0.305122 26 6 0 1.143787 2.909883 -0.198609 27 1 0 2.055144 3.493097 -0.213779 28 6 0 1.195973 1.499204 -0.099135 29 6 0 -2.535851 -0.699461 0.009663 30 6 0 -3.759265 -1.401379 0.113035 31 6 0 -2.558110 0.721515 0.020235 32 6 0 -4.967345 -0.733183 0.218425 33 1 0 -3.772396 -2.483932 0.115328 34 6 0 -3.805113 1.380080 0.132361 35 6 0 -4.990108 0.670866 0.228673 36 1 0 -5.891366 -1.296934 0.297542 37 1 0 -3.851335 2.461461 0.157518 38 1 0 -5.932019 1.202630 0.318224 39 6 0 1.234266 -2.842771 -0.283912 40 1 0 2.161924 -3.396417 -0.365673 --------------------------------------------------------------------- Tp-Tp (RC-R) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.380036 3.672940 3.067532 2 6 0 -2.608227 3.301329 2.401008 3 6 0 -0.603726 2.346310 0.651561 4 6 0 -1.861973 4.192175 1.647888 5 6 0 -0.834649 3.755979 0.781645 6 6 0 -1.343843 1.465158 1.488266 7 1 0 -2.062620 5.249652 1.759300 8 1 0 -1.119598 0.407827 1.492488 9 6 0 0.009713 4.705232 0.064336 10 6 0 1.747351 6.535324 -1.195519 11 6 0 1.155532 4.233466 -0.636968 12 6 0 -0.249509 6.097129 0.085732 13 6 0 0.598971 6.999018 -0.530797 14 6 0 2.013172 5.177646 -1.248311 15 1 0 -1.129352 6.478878 0.587541 16 1 0 0.375307 8.060634 -0.500380 17 1 0 2.890196 4.851457 -1.792519 18 1 0 2.419715 7.235892 -1.680376 19 6 0 1.380965 2.791872 -0.768498 20 6 0 0.424676 1.867819 -0.261128 21 6 0 2.530619 2.291656 -1.413001 22 1 0 3.298576 2.972861 -1.755087 23 6 0 2.729451 0.925252 -1.621632 24 1 0 3.626656 0.579209 -2.123247 25 6 0 0.558510 0.475961 -0.621950 26 6 0 1.747351 0.025280 -1.248028 27 1 0 1.842505 -1.022431 -1.507164 28 6 0 -0.558510 -0.475961 -0.621950 29 6 0 -2.530619 -2.291656 -1.413001 30 6 0 -1.747351 -0.025280 -1.248028 31 6 0 -0.424676 -1.867819 -0.261128 32 6 0 -1.380965 -2.791872 -0.768498 33 6 0 -2.729451 -0.925252 -1.621632 34 1 0 -1.842505 1.022431 -1.507164 35 1 0 -3.626656 -0.579209 -2.123247 36 1 0 -3.298576 -2.972861 -1.755087 37 6 0 0.603726 -2.346310 0.651561 38 6 0 2.608227 -3.301329 2.401008 39 6 0 0.834649 -3.755979 0.781645 40 6 0 1.343843 -1.465158 1.488266 41 6 0 2.329401 -1.924334 2.338836 42 6 0 1.861973 -4.192175 1.647888 43 1 0 1.119598 -0.407827 1.492488 44 1 0 2.867306 -1.225791 2.971273 45 1 0 2.062620 -5.249652 1.759300 46 1 0 3.380036 -3.672940 3.067532 47 6 0 -0.009713 -4.705232 0.064336 48 6 0 -1.747351 -6.535324 -1.195519 49 6 0 -1.155532 -4.233466 -0.636968 50 6 0 0.249509 -6.097129 0.085732 51 6 0 -0.598971 -6.999018 -0.530797 52 6 0 -2.013172 -5.177646 -1.248311 53 1 0 1.129352 -6.478878 0.587541 54 1 0 -0.375307 -8.060634 -0.500380 55 1 0 -2.890196 -4.851457 -1.792519 56 1 0 -2.419715 -7.235892 -1.680376 57 6 0 -2.329401 1.924334 2.338836 58 1 0 -2.867306 1.225791 2.971273 --------------------------------------------------------------------- Tp-Tp (RC-TS) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.209266 4.586224 1.309931 2 6 0 2.913673 3.577744 1.037138 3 6 0 2.234634 0.925729 0.269390 4 6 0 3.908462 2.613880 0.801994 5 6 0 3.582777 1.278659 0.425521 6 6 0 1.146245 1.885171 0.650175 7 1 0 4.943521 2.917954 0.883349 8 1 0 0.535759 1.497741 1.474576 9 6 0 4.624445 0.278584 0.179683 10 6 0 6.606701 -1.690526 -0.216431 11 6 0 4.270760 -0.992218 -0.353891 12 6 0 5.980611 0.530527 0.492942 13 6 0 6.957725 -0.431867 0.298901 14 6 0 5.286304 -1.960702 -0.534178 15 1 0 6.273983 1.483033 0.916320 16 1 0 7.989313 -0.214379 0.557544 17 1 0 5.038238 -2.943321 -0.916314 18 1 0 7.364754 -2.454168 -0.359773 19 6 0 2.881736 -1.257043 -0.721541 20 6 0 1.875502 -0.312569 -0.376492 21 6 0 2.505668 -2.412843 -1.445522 22 1 0 3.255393 -3.137219 -1.737624 23 6 0 1.193516 -2.629743 -1.831413 24 1 0 0.937074 -3.510811 -2.410418 25 6 0 0.515621 -0.567800 -0.755781 26 6 0 0.196511 -1.705798 -1.490222 27 1 0 -0.825150 -1.867210 -1.815726 28 6 0 -0.507291 0.457743 -0.485584 29 6 0 -2.322378 2.613691 -0.422414 30 6 0 -0.007975 1.836095 -0.632185 31 6 0 -1.818209 0.211691 -0.051020 32 6 0 -2.781526 1.269652 -0.221567 33 6 0 -1.004792 2.900971 -0.570526 34 1 0 0.646057 1.962489 -1.498766 35 1 0 -0.678957 3.928055 -0.697925 36 1 0 -3.037639 3.424685 -0.446852 37 6 0 -2.276821 -1.055709 0.545744 38 6 0 -3.197507 -3.424703 1.772340 39 6 0 -3.664856 -1.354338 0.567367 40 6 0 -1.388514 -1.926612 1.213751 41 6 0 -1.835077 -3.094335 1.813973 42 6 0 -4.095771 -2.556835 1.171178 43 1 0 -0.338484 -1.676417 1.284515 44 1 0 -1.129489 -3.739646 2.327604 45 1 0 -5.151133 -2.796984 1.206479 46 1 0 -3.555627 -4.336979 2.238824 47 6 0 -4.623962 -0.380615 0.043058 48 6 0 -6.491067 1.582960 -0.775777 49 6 0 -4.190598 0.951639 -0.242554 50 6 0 -5.985600 -0.697080 -0.132961 51 6 0 -6.904865 0.261517 -0.534812 52 6 0 -5.157569 1.917024 -0.635249 53 1 0 -6.333744 -1.708140 0.037793 54 1 0 -7.946614 -0.014599 -0.664382 55 1 0 -4.856143 2.931063 -0.862457 56 1 0 -7.208855 2.333921 -1.088560 57 6 0 1.580817 3.250515 0.982102 58 1 0 0.824495 3.979969 1.251034 --------------------------------------------------------------------- Tp-Tp (RC-P) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.456606 4.499790 1.425914 2 6 0 3.104190 3.518850 1.122080 3 6 0 2.322741 0.925983 0.229830 4 6 0 4.059435 2.496682 0.882502 5 6 0 3.694538 1.214666 0.419765 6 6 0 1.259319 1.915733 0.671220 7 1 0 5.102939 2.746270 1.020857 8 1 0 0.870390 1.538530 1.644562 9 6 0 4.699519 0.204234 0.080637 10 6 0 6.621665 -1.753436 -0.573563 11 6 0 4.289422 -1.031245 -0.492259 12 6 0 6.077510 0.422113 0.316141 13 6 0 7.025322 -0.535262 -0.002487 14 6 0 5.278789 -1.992263 -0.809695 15 1 0 6.415115 1.348538 0.763286 16 1 0 8.075561 -0.342710 0.192668 17 1 0 4.996550 -2.943387 -1.243317 18 1 0 7.357593 -2.510088 -0.826782 19 6 0 2.868595 -1.284719 -0.730641 20 6 0 1.900577 -0.296605 -0.345603 21 6 0 2.413458 -2.469175 -1.323326 22 1 0 3.118997 -3.224085 -1.645668 23 6 0 1.052739 -2.711547 -1.536839 24 1 0 0.742415 -3.623955 -2.035093 25 6 0 0.488876 -0.577957 -0.520595 26 6 0 0.102207 -1.789532 -1.129610 27 1 0 -0.945207 -1.979363 -1.326308 28 6 0 -0.482382 0.439386 -0.213171 29 6 0 -2.271600 2.642617 -0.278540 30 6 0 0.063089 1.847781 -0.319834 31 6 0 -1.852817 0.217015 0.074659 32 6 0 -2.762803 1.282187 -0.193804 33 6 0 -0.956572 2.925423 -0.225999 34 1 0 0.499231 1.951659 -1.331512 35 1 0 -0.621629 3.956488 -0.216997 36 1 0 -2.985647 3.455475 -0.306301 37 6 0 -2.390719 -1.023434 0.652298 38 6 0 -3.475953 -3.327535 1.868765 39 6 0 -3.783909 -1.290602 0.560130 40 6 0 -1.584946 -1.893734 1.422597 41 6 0 -2.112392 -3.026753 2.019499 42 6 0 -4.295790 -2.463203 1.162059 43 1 0 -0.537555 -1.664322 1.570867 44 1 0 -1.472058 -3.669928 2.614901 45 1 0 -5.355925 -2.678849 1.110219 46 1 0 -3.895870 -4.214650 2.332272 47 6 0 -4.661257 -0.319804 -0.089554 48 6 0 -6.370941 1.651938 -1.185608 49 6 0 -4.163956 0.990759 -0.372376 50 6 0 -6.006261 -0.609641 -0.395409 51 6 0 -6.848022 0.353534 -0.932572 52 6 0 -5.052256 1.961251 -0.911547 53 1 0 -6.399708 -1.603627 -0.222024 54 1 0 -7.878029 0.098847 -1.161899 55 1 0 -4.692831 2.953473 -1.152225 56 1 0 -7.027877 2.403276 -1.611159 57 6 0 1.771164 3.291060 0.970412 58 1 0 1.053455 4.074023 1.186368 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