71 Coordinates from ORCA-job cmmd E -105.834163157700 C 5.808500 -2.722900 2.905020 C 5.501420 -1.400380 2.783850 C 6.602730 -0.387220 3.087550 C 6.794960 0.967080 2.330110 C 8.267680 1.364150 2.665030 C 9.135100 0.398310 1.783100 C 10.340860 0.151880 1.054330 C 10.870650 -1.508320 0.728390 C 12.138240 -1.481130 -0.144370 C 13.199500 -0.841270 0.696860 C 12.662670 0.619510 0.973510 C 13.667800 1.368470 1.467490 C 14.672820 1.789890 0.446490 C 16.098560 1.574080 0.887260 C 16.285290 1.294250 2.370220 C 17.583250 1.149730 2.797960 C 17.812440 0.789160 4.114690 C 16.725380 0.470160 4.974120 C 16.993280 0.078400 6.393010 C 15.778660 -0.525040 7.188480 C 14.419740 -0.725530 6.482390 C 13.310350 -1.564990 6.979690 C 11.985530 -1.853230 6.290760 C 10.777100 -2.836260 6.469680 C 9.522560 -3.100070 5.585920 C 8.386280 -4.094840 5.460730 C 7.277970 -4.147920 4.495350 C 7.071360 -3.100730 3.673810 C 8.146360 -2.220600 3.766090 C 9.395860 -2.169110 4.627930 C 10.512480 -1.217460 4.509190 C 10.415760 -0.394660 3.425660 C 9.234050 -0.541530 2.604250 C 7.946210 -1.181080 2.788180 C 11.513300 0.448650 2.957260 C 11.456110 0.729520 1.625680 C 12.800530 0.527490 3.541280 C 13.878250 1.086720 2.795510 C 15.180210 1.037960 3.249970 C 15.374050 0.525360 4.545670 C 14.242720 -0.066350 5.273730 C 12.920440 -0.154760 4.700970 C 11.792370 -1.048330 5.204110 H 5.102130 -3.480820 2.574530 H 4.483470 -1.071330 2.556870 H 6.441160 -0.139340 4.152430 H 6.085450 1.750380 2.616930 H 6.693490 0.793620 1.255980 H 8.249570 0.960110 3.733730 H 8.602950 2.304500 3.123290 H 10.097760 -2.145070 0.294510 H 11.181150 -2.032510 1.667000 H 12.504340 -2.462050 -0.477700 H 11.945560 -0.867720 -1.023320 H 13.360930 -1.397330 1.644330 H 14.191710 -0.850870 0.217320 H 14.471790 2.816480 0.124180 H 14.524200 1.197040 -0.472920 H 16.481450 0.700730 0.337510 H 16.691080 2.437420 0.561960 H 18.420740 1.285660 2.101940 H 18.846720 0.705740 4.448700 H 17.350480 0.988900 6.901880 H 17.848810 -0.612210 6.417140 H 16.124550 -1.469420 7.623130 H 15.612410 0.166220 8.025110 H 13.484310 -2.086220 7.923860 H 10.831940 -3.489070 7.339120 H 8.337090 -4.873870 6.204090 H 6.556880 -4.960230 4.460680 H 7.807190 -1.605310 1.764210 71 Coordinates from ORCA-job cmmd E -105.959979255620 C 5.870241 -2.759337 3.020839 C 5.550977 -1.446184 2.858142 C 6.635652 -0.402643 3.103615 C 6.783147 0.942187 2.298372 C 8.251922 1.392855 2.578757 C 9.117687 0.432881 1.702523 C 10.309881 0.192373 0.961090 C 10.815742 -1.447433 0.622469 C 12.079438 -1.427245 -0.256655 C 13.157724 -0.807062 0.590171 C 12.662879 0.651106 0.893337 C 13.690091 1.393799 1.426047 C 14.731684 1.817629 0.442673 C 16.149766 1.580537 0.924150 C 16.298299 1.281546 2.406379 C 17.583160 1.117680 2.867931 C 17.781067 0.740611 4.186735 C 16.685353 0.427132 5.015204 C 16.931167 0.021455 6.435778 C 15.708824 -0.574159 7.209169 C 14.372415 -0.752328 6.480194 C 13.282980 -1.573592 6.967963 C 11.983514 -1.844962 6.280282 C 10.812343 -2.815576 6.489059 C 9.576290 -3.080916 5.632233 C 8.468530 -4.083141 5.564048 C 7.362928 -4.158494 4.632734 C 7.136083 -3.116962 3.775477 C 8.193177 -2.220470 3.811397 C 9.431411 -2.152134 4.643286 C 10.525033 -1.195222 4.485366 C 10.414144 -0.374346 3.382812 C 9.240366 -0.538359 2.575830 C 7.966610 -1.198763 2.804054 C 11.500580 0.470784 2.898617 C 11.445482 0.765105 1.547756 C 12.784544 0.538268 3.498849 C 13.875888 1.095920 2.766481 C 15.178895 1.028502 3.256133 C 15.348823 0.501495 4.556607 C 14.211000 -0.083988 5.265528 C 12.903353 -0.155002 4.674603 C 11.789591 -1.035749 5.177607 H 5.164876 -3.530571 2.729820 H 4.528160 -1.139052 2.640111 H 6.496211 -0.122498 4.162492 H 6.062855 1.712996 2.587063 H 6.656135 0.738176 1.232519 H 8.270204 1.008659 3.650076 H 8.575254 2.353594 2.998571 H 10.030897 -2.067058 0.186984 H 11.120306 -1.978593 1.552400 H 12.423446 -2.412409 -0.597237 H 11.893649 -0.805077 -1.131582 H 13.301325 -1.374540 1.529223 H 14.148950 -0.827086 0.113885 H 14.551522 2.851243 0.131191 H 14.599928 1.240062 -0.487216 H 16.540414 0.711046 0.375757 H 16.761742 2.440405 0.630005 H 18.435375 1.252011 2.196244 H 18.803666 0.643170 4.544209 H 17.287318 0.923512 6.957014 H 17.778592 -0.676671 6.466297 H 16.034775 -1.525223 7.642612 H 15.534042 0.110707 8.048371 H 13.450107 -2.093542 7.911483 H 10.880323 -3.454838 7.366177 H 8.443576 -4.844731 6.328340 H 6.651127 -4.978298 4.636606 H 7.805233 -1.652699 1.798342 71 Coordinates from ORCA-job cmmd E -106.057219802510 C 5.941056 -2.788960 3.138454 C 5.608982 -1.487371 2.934407 C 6.676875 -0.416778 3.119857 C 6.780666 0.912687 2.270743 C 8.244615 1.410080 2.497026 C 9.105665 0.456941 1.629256 C 10.283141 0.226012 0.877248 C 10.765621 -1.386895 0.525334 C 12.022575 -1.369827 -0.363940 C 13.117850 -0.768807 0.485072 C 12.663415 0.680822 0.817480 C 13.707200 1.413605 1.387753 C 14.782228 1.839703 0.443118 C 16.190994 1.583311 0.962510 C 16.302644 1.266204 2.441984 C 17.573955 1.084435 2.936527 C 17.740949 0.691613 4.256403 C 16.636719 0.382843 5.054432 C 16.860083 -0.036379 6.476574 C 15.629939 -0.625002 7.227682 C 14.317203 -0.781485 6.474483 C 13.248724 -1.584391 6.951899 C 11.976979 -1.837021 6.263118 C 10.848482 -2.790760 6.501137 C 9.636139 -3.053687 5.671921 C 8.560279 -4.059629 5.662744 C 7.458549 -4.156195 4.767906 C 7.210227 -3.125296 3.876135 C 8.247671 -2.214999 3.853065 C 9.471918 -2.131082 4.652993 C 10.538324 -1.172401 4.454623 C 10.412093 -0.354408 3.333120 C 9.250413 -0.534629 2.545051 C 7.994761 -1.213911 2.818429 C 11.488237 0.489799 2.837545 C 11.437232 0.796480 1.474458 C 12.765260 0.545375 3.453712 C 13.868449 1.100765 2.736751 C 15.170289 1.015756 3.261430 C 15.316110 0.475685 4.564730 C 14.172392 -0.103790 5.253299 C 12.882617 -0.157561 4.643824 C 11.784337 -1.023719 5.144445 H 5.236569 -3.572865 2.889438 H 4.581119 -1.201336 2.727235 H 6.560222 -0.104159 4.171371 H 6.052217 1.672768 2.562030 H 6.628103 0.677749 1.214907 H 8.299266 1.046459 3.569156 H 8.554933 2.389983 2.876729 H 9.968814 -1.989736 0.089257 H 11.066883 -1.925357 1.445470 H 12.344561 -2.357767 -0.713545 H 11.840464 -0.738376 -1.233487 H 13.245945 -1.348020 1.415190 H 14.107019 -0.796830 0.009409 H 14.621544 2.879944 0.143905 H 14.667474 1.277185 -0.496487 H 16.589947 0.718131 0.415394 H 16.819849 2.439978 0.699463 H 18.440267 1.217789 2.289049 H 18.751635 0.581183 4.637061 H 17.214279 0.857620 7.010006 H 17.699873 -0.741382 6.513244 H 15.935266 -1.582682 7.659909 H 15.444993 0.053207 8.069559 H 13.407214 -2.103697 7.895354 H 10.929436 -3.416078 7.386184 H 8.561937 -4.801601 6.448216 H 6.756417 -4.981283 4.811749 H 7.810583 -1.697472 1.832893 71 Coordinates from ORCA-job cmmd E -106.130406318760 C 6.008352 -2.812768 3.258205 C 5.666940 -1.523716 3.011346 C 6.720510 -0.431401 3.135031 C 6.783041 0.877001 2.243854 C 8.240785 1.418280 2.414837 C 9.097064 0.471338 1.558804 C 10.262200 0.254220 0.797350 C 10.719618 -1.324245 0.425944 C 11.967689 -1.303985 -0.475717 C 13.081593 -0.727346 0.374246 C 12.667149 0.708305 0.746038 C 13.722715 1.426239 1.355680 C 14.828246 1.856618 0.450161 C 16.227074 1.584565 1.003339 C 16.304222 1.250172 2.478187 C 17.562449 1.054291 3.003351 C 17.701085 0.647333 4.323028 C 16.588261 0.340893 5.093117 C 16.790650 -0.089743 6.516581 C 15.553887 -0.672964 7.246594 C 14.264258 -0.811293 6.469462 C 13.213978 -1.598669 6.938197 C 11.968221 -1.832581 6.245758 C 10.882355 -2.766962 6.513037 C 9.694007 -3.024182 5.710366 C 8.648219 -4.029905 5.761815 C 7.547561 -4.144811 4.903002 C 7.280231 -3.129640 3.977600 C 8.300244 -2.209824 3.893360 C 9.511525 -2.112272 4.662281 C 10.551365 -1.154592 4.422674 C 10.409898 -0.341069 3.282363 C 9.260667 -0.535908 2.512750 C 8.024121 -1.232229 2.831976 C 11.478367 0.501279 2.777681 C 11.433296 0.821408 1.405985 C 12.746903 0.545389 3.410539 C 13.860553 1.099331 2.710103 C 15.159757 0.999851 3.268380 C 15.283423 0.448907 4.572798 C 14.134884 -0.126066 5.241568 C 12.863415 -0.165144 4.613696 C 11.779320 -1.016708 5.111428 H 5.302490 -3.606450 3.054066 H 4.634871 -1.255115 2.815636 H 6.627456 -0.085166 4.177516 H 6.048713 1.628706 2.537127 H 6.604711 0.608858 1.200313 H 8.333377 1.077864 3.486591 H 8.534079 2.418057 2.749993 H 9.910453 -1.907237 -0.013706 H 11.017749 -1.875093 1.333499 H 12.266154 -2.292270 -0.840521 H 11.786860 -0.658400 -1.335505 H 13.196365 -1.322616 1.292580 H 14.067330 -0.760803 -0.104263 H 14.684441 2.903418 0.166068 H 14.730112 1.310052 -0.499095 H 16.636389 0.725101 0.456861 H 16.869022 2.439504 0.771428 H 18.441345 1.188890 2.378892 H 18.700297 0.527016 4.725619 H 17.141138 0.797574 7.060999 H 17.624299 -0.799853 6.559249 H 15.839752 -1.636303 7.678101 H 15.356993 -0.000994 8.090459 H 13.362456 -2.117069 7.882399 H 10.975586 -3.377492 7.406695 H 8.677172 -4.749805 6.568729 H 6.852807 -4.971269 4.988065 H 7.816173 -1.746011 1.868811 71 Coordinates from ORCA-job cmmd E -106.182563053400 C 6.062535 -2.828351 3.378010 C 5.718781 -1.552150 3.086180 C 6.763700 -0.446649 3.147748 C 6.790344 0.834204 2.216696 C 8.240846 1.414853 2.332338 C 9.092851 0.472560 1.492770 C 10.248674 0.274126 0.723379 C 10.678309 -1.260419 0.322518 C 11.914123 -1.227252 -0.595006 C 13.050063 -0.683074 0.253563 C 12.675144 0.731801 0.680826 C 13.737570 1.429126 1.331807 C 14.869707 1.868145 0.464784 C 16.259191 1.586435 1.046160 C 16.305804 1.235500 2.514819 C 17.552369 1.031844 3.067453 C 17.667034 0.613121 4.385868 C 16.545918 0.305041 5.131527 C 16.730536 -0.133310 6.556205 C 15.489267 -0.713913 7.267510 C 14.221021 -0.840368 6.467431 C 13.184213 -1.617216 6.930801 C 11.959803 -1.834101 6.231730 C 10.911219 -2.749478 6.529260 C 9.742758 -2.997284 5.749091 C 8.720697 -3.997807 5.861763 C 7.616102 -4.125391 5.036557 C 7.336133 -3.130422 4.078492 C 8.344297 -2.207912 3.931628 C 9.546280 -2.100286 4.672927 C 10.563984 -1.146481 4.391901 C 10.408440 -0.339476 3.233319 C 9.269608 -0.546605 2.479765 C 8.051425 -1.256408 2.843918 C 11.473026 0.500492 2.721705 C 11.435057 0.835883 1.345020 C 12.732282 0.534619 3.371740 C 13.854612 1.089215 2.688446 C 15.150432 0.980894 3.277740 C 15.255892 0.422240 4.581902 C 14.104022 -0.151195 5.232621 C 12.849702 -0.180438 4.586779 C 11.776896 -1.018575 5.082003 H 5.350916 -3.626696 3.221764 H 4.684058 -1.294286 2.901214 H 6.695498 -0.065945 4.179502 H 6.053050 1.581359 2.509940 H 6.586485 0.530167 1.188063 H 8.373081 1.101493 3.402703 H 8.511638 2.435436 2.616197 H 9.855919 -1.818510 -0.124950 H 10.973783 -1.831820 1.212788 H 12.186723 -2.211934 -0.984938 H 11.730544 -0.559889 -1.437718 H 13.155649 -1.301493 1.155079 H 14.029809 -0.717869 -0.233845 H 14.738263 2.921540 0.199825 H 14.787545 1.339279 -0.494484 H 16.682383 0.735107 0.499253 H 16.908782 2.442564 0.845124 H 18.441835 1.171662 2.464059 H 18.655845 0.488129 4.808750 H 17.074695 0.749788 7.109382 H 17.560697 -0.845550 6.604812 H 15.758446 -1.681304 7.699439 H 15.278016 -0.047385 8.112119 H 13.321744 -2.133540 7.876736 H 11.015118 -3.344239 7.432318 H 8.775540 -4.693443 6.689801 H 6.923678 -4.947167 5.163394 H 7.818284 -1.800500 1.905380 71 Coordinates from ORCA-job cmmd E -106.218813609080 C 6.092250 -2.832121 3.492126 C 5.756247 -1.568053 3.154137 C 6.802000 -0.461603 3.157354 C 6.802131 0.786340 2.190171 C 8.245264 1.398404 2.254537 C 9.094763 0.456822 1.436546 C 10.244903 0.281573 0.661049 C 10.646196 -1.201838 0.217872 C 11.865140 -1.141039 -0.719681 C 13.026595 -0.637127 0.123478 C 12.687761 0.748736 0.626379 C 13.752020 1.419742 1.318058 C 14.904504 1.874508 0.486186 C 16.286829 1.591707 1.088145 C 16.309457 1.224871 2.549929 C 17.547006 1.022430 3.125571 C 17.644195 0.595062 4.442135 C 16.516025 0.279782 5.168112 C 16.687752 -0.161106 6.594137 C 15.444637 -0.743255 7.290468 C 14.194425 -0.867092 6.469685 C 13.165779 -1.639408 6.931616 C 11.955342 -1.843573 6.224021 C 10.931760 -2.743957 6.552817 C 9.773762 -2.978924 5.787912 C 8.763631 -3.967805 5.958805 C 7.649285 -4.098932 5.162932 C 7.366957 -3.127171 4.174331 C 8.372429 -2.212200 3.966660 C 9.571468 -2.100031 4.686291 C 10.575939 -1.153579 4.365935 C 10.409222 -0.355302 3.190757 C 9.276250 -0.570965 2.449129 C 8.072696 -1.287827 2.853782 C 11.474501 0.482060 2.674372 C 11.443730 0.834826 1.296693 C 12.724594 0.509335 3.340510 C 13.852973 1.068157 2.673780 C 15.145362 0.959519 3.289208 C 15.238637 0.397208 4.592277 C 14.085152 -0.179225 5.228106 C 12.845200 -0.206054 4.565737 C 11.779215 -1.033354 5.059772 H 5.368715 -3.627645 3.385205 H 4.721151 -1.311027 2.977256 H 6.759676 -0.047615 4.177343 H 6.065172 1.534343 2.479329 H 6.574760 0.445011 1.178534 H 8.416849 1.117056 3.323231 H 8.487685 2.439734 2.479271 H 9.810343 -1.729980 -0.241860 H 10.941424 -1.804102 1.084076 H 12.111298 -2.115630 -1.147690 H 11.671956 -0.442749 -1.534936 H 13.130942 -1.287898 1.000657 H 13.996445 -0.665435 -0.381479 H 14.778050 2.934307 0.244892 H 14.837218 1.365597 -0.483696 H 16.728302 0.751910 0.539129 H 16.936602 2.453488 0.916430 H 18.444398 1.173161 2.540106 H 18.624585 0.472752 4.882847 H 17.022317 0.721325 7.152780 H 17.518224 -0.871368 6.648766 H 15.702123 -1.712424 7.724565 H 15.216475 -0.080946 8.134026 H 13.292688 -2.151475 7.880295 H 11.043327 -3.322412 7.465503 H 8.839485 -4.638789 6.806095 H 6.951356 -4.907983 5.329975 H 7.813137 -1.860260 1.940917 71 Coordinates from ORCA-job cmmd E -106.245556887240 C 6.096334 -2.823132 3.595508 C 5.776858 -1.570043 3.212657 C 6.833041 -0.474814 3.165124 C 6.816635 0.738586 2.166878 C 8.253226 1.371928 2.188374 C 9.102803 0.425481 1.394807 C 10.250186 0.276069 0.614356 C 10.628035 -1.157753 0.117941 C 11.825829 -1.052417 -0.841683 C 13.013141 -0.590112 -0.008483 C 12.703000 0.758514 0.585648 C 13.765268 1.399535 1.313076 C 14.930665 1.877348 0.510664 C 16.308635 1.601563 1.125744 C 16.314750 1.219252 2.581113 C 17.546079 1.026345 3.175041 C 17.632219 0.593056 4.489696 C 16.498869 0.265396 5.200621 C 16.662065 -0.173637 6.628204 C 15.419014 -0.761434 7.313068 C 14.182988 -0.891359 6.474623 C 13.158682 -1.663429 6.937248 C 11.955526 -1.860159 6.221549 C 10.943804 -2.749473 6.580380 C 9.786536 -2.969994 5.824667 C 8.776022 -3.940958 6.047495 C 7.648040 -4.066320 5.276785 C 7.372709 -3.118949 4.260958 C 8.384271 -2.222260 3.997940 C 9.586420 -2.111180 4.701637 C 10.587018 -1.176020 4.346406 C 10.412944 -0.388230 3.157496 C 9.281033 -0.608148 2.424109 C 8.086680 -1.324150 2.862159 C 11.482334 0.446581 2.638164 C 11.457761 0.818083 1.263155 C 12.724052 0.470883 3.317586 C 13.855590 1.037649 2.665704 C 15.144687 0.937063 3.301138 C 15.231514 0.374495 4.602931 C 14.077667 -0.209397 5.227192 C 12.849055 -0.241026 4.550649 C 11.785517 -1.060474 5.044804 H 5.355916 -3.608362 3.536668 H 4.743700 -1.304390 3.040315 H 6.816925 -0.031474 4.173482 H 6.082535 1.492351 2.447321 H 6.569673 0.361725 1.172679 H 8.460547 1.126895 3.255872 H 8.463576 2.431363 2.348397 H 9.780349 -1.654773 -0.356315 H 10.927949 -1.798480 0.953228 H 12.049614 -2.008934 -1.318303 H 11.614586 -0.317270 -1.619309 H 13.126755 -1.280471 0.836257 H 13.969023 -0.600585 -0.538537 H 14.800948 2.942785 0.296210 H 14.877069 1.390153 -0.470097 H 16.771625 0.776467 0.572890 H 16.951359 2.473199 0.980467 H 18.448757 1.193201 2.604053 H 18.606346 0.480110 4.945382 H 16.984428 0.711220 7.189356 H 17.496207 -0.878349 6.688965 H 15.670356 -1.730350 7.750689 H 15.172422 -0.102290 8.153956 H 13.276295 -2.169271 7.889249 H 11.059741 -3.311866 7.501820 H 8.866538 -4.589132 6.910878 H 6.937505 -4.855354 5.480612 H 7.800444 -1.920585 1.974085 71 Coordinates from ORCA-job cmmd E -106.267212089650 C 6.084228 -2.804263 3.688614 C 5.785932 -1.561687 3.263234 C 6.858680 -0.486219 3.172313 C 6.832465 0.693946 2.147458 C 8.263574 1.339691 2.135200 C 9.115254 0.383738 1.366530 C 10.260930 0.261404 0.581453 C 10.623030 -1.130367 0.025396 C 11.796577 -0.966235 -0.954902 C 13.007222 -0.540461 -0.135314 C 12.718160 0.762894 0.556910 C 13.776664 1.372347 1.312942 C 14.948904 1.878147 0.534748 C 16.324548 1.614495 1.158059 C 16.319902 1.217008 2.607911 C 17.546767 1.038732 3.216696 C 17.626114 0.601160 4.529630 C 16.489308 0.257934 5.228632 C 16.646374 -0.177023 6.657891 C 15.404231 -0.773119 7.333391 C 14.179542 -0.914475 6.480029 C 13.157476 -1.688168 6.943437 C 11.957865 -1.881313 6.221169 C 10.950150 -2.760169 6.606620 C 9.788411 -2.966366 5.858094 C 8.769738 -3.914716 6.126966 C 7.626834 -4.028131 5.378877 C 7.363444 -3.105652 4.338665 C 8.386077 -2.235329 4.026111 C 9.594642 -2.129178 4.717191 C 10.597265 -1.208829 4.331560 C 10.418998 -0.432688 3.131668 C 9.285240 -0.653593 2.404648 C 8.095565 -1.362206 2.869643 C 11.493921 0.399746 2.610833 C 11.474121 0.790266 1.241086 C 12.728095 0.424193 3.300560 C 13.860574 1.001381 2.661646 C 15.146226 0.914298 3.312119 C 15.230121 0.353381 4.612922 C 14.076542 -0.240844 5.227875 C 12.857303 -0.281895 4.539359 C 11.793337 -1.095602 5.034184 H 5.324957 -3.573877 3.675606 H 4.756474 -1.281459 3.092494 H 6.868887 -0.018264 4.169720 H 6.102369 1.456196 2.415766 H 6.570169 0.285382 1.169767 H 8.501473 1.133840 3.201975 H 8.440891 2.412494 2.227649 H 9.766122 -1.598706 -0.463013 H 10.933175 -1.811819 0.824446 H 12.004820 -1.897315 -1.485227 H 11.559700 -0.193463 -1.687460 H 13.139787 -1.273297 0.670012 H 13.945745 -0.521514 -0.694125 H 14.809540 2.948020 0.348437 H 14.908346 1.413622 -0.456623 H 16.810300 0.806154 0.600347 H 16.955310 2.498413 1.036346 H 18.452755 1.224774 2.657669 H 18.595422 0.501500 4.997984 H 16.955312 0.711835 7.219884 H 17.485967 -0.874272 6.724793 H 15.653515 -1.740620 7.774966 H 15.138991 -0.116654 8.170653 H 13.266975 -2.186965 7.898937 H 11.068145 -3.307142 7.535629 H 8.870284 -4.542384 7.003646 H 6.899879 -4.792313 5.616312 H 7.783030 -1.977910 2.004759 71 Coordinates from ORCA-job cmmd E -106.285809072850 C 6.064308 -2.779186 3.772733 C 5.788926 -1.547401 3.307102 C 6.881214 -0.496886 3.178668 C 6.849241 0.652657 2.130498 C 8.275898 1.304146 2.092615 C 9.130620 0.335624 1.348329 C 10.274252 0.240747 0.558654 C 10.626611 -1.114634 -0.058975 C 11.773564 -0.882885 -1.056390 C 13.004788 -0.486974 -0.253260 C 12.731826 0.763173 0.537071 C 13.786714 1.340894 1.314239 C 14.961527 1.877170 0.556518 C 16.335909 1.628222 1.185654 C 16.324247 1.216157 2.630785 C 17.547460 1.055126 3.252259 C 17.622378 0.614434 4.563781 C 16.483553 0.254306 5.252747 C 16.635625 -0.175563 6.683793 C 15.394853 -0.781171 7.351213 C 14.179719 -0.936809 6.485329 C 13.158989 -1.712584 6.949039 C 11.961108 -1.904835 6.221855 C 10.952962 -2.772531 6.630077 C 9.784723 -2.965410 5.888568 C 8.753946 -3.887861 6.198583 C 7.596655 -3.985830 5.471369 C 7.347095 -3.088432 4.408574 C 8.382786 -2.249771 4.051614 C 9.598895 -2.150850 4.732005 C 10.606927 -1.247759 4.319701 C 10.426774 -0.483986 3.110657 C 9.289719 -0.703709 2.389032 C 8.101370 -1.400476 2.876017 C 11.507417 0.346240 2.589338 C 11.490835 0.755169 1.226189 C 12.734935 0.373197 3.286978 C 13.866885 0.962058 2.659259 C 15.148699 0.891433 3.321471 C 15.231368 0.333283 4.621936 C 14.078538 -0.272582 5.229046 C 12.867465 -0.325725 4.530248 C 11.801574 -1.134958 5.026018 H 5.286449 -3.529850 3.803073 H 4.764491 -1.249683 3.135564 H 6.917657 -0.008636 4.165822 H 6.123220 1.424145 2.384567 H 6.575659 0.216816 1.167623 H 8.538892 1.139383 3.158786 H 8.421500 2.384689 2.116191 H 9.762379 -1.557327 -0.559324 H 10.951312 -1.834994 0.700096 H 11.972149 -1.782711 -1.641405 H 11.505678 -0.075178 -1.739019 H 13.163709 -1.261708 0.506994 H 13.922982 -0.429447 -0.841338 H 14.808272 2.950048 0.398278 H 14.933936 1.435592 -0.444789 H 16.844297 0.837594 0.622932 H 16.951900 2.525275 1.085027 H 18.455355 1.261535 2.703600 H 18.587633 0.529913 5.043139 H 16.930951 0.717873 7.245670 H 17.481254 -0.864655 6.756824 H 15.644854 -1.746607 7.796766 H 15.111646 -0.127087 8.184308 H 13.261399 -2.204122 7.908168 H 11.071439 -3.304996 7.565930 H 8.861394 -4.497073 7.086589 H 6.851938 -4.722202 5.739730 H 7.763446 -2.031326 2.032656 71 Coordinates from ORCA-job cmmd E -106.302165018330 C 6.041474 -2.750531 3.849524 C 5.789187 -1.530264 3.345569 C 6.902050 -0.507728 3.183951 C 6.866837 0.614107 2.114828 C 8.290081 1.266592 2.057720 C 9.147649 0.283515 1.336873 C 10.288414 0.215657 0.542207 C 10.634785 -1.105350 -0.136381 C 11.753173 -0.801400 -1.146512 C 13.002920 -0.429451 -0.361838 C 12.743614 0.760038 0.523181 C 13.796402 1.306853 1.314873 C 14.970819 1.874515 0.575436 C 16.344296 1.641247 1.209678 C 16.327825 1.215433 2.650610 C 17.547635 1.072865 3.283457 C 17.619234 0.630018 4.593918 C 16.479483 0.252781 5.273894 C 16.627058 -0.171517 6.706856 C 15.387990 -0.786957 7.367104 C 14.181386 -0.958306 6.490701 C 13.161715 -1.736036 6.954338 C 11.964835 -1.929366 6.223727 C 10.953631 -2.784968 6.651277 C 9.778362 -2.965920 5.917164 C 8.733805 -3.860148 6.264294 C 7.563480 -3.940842 5.556541 C 7.327967 -3.068501 4.472123 C 8.377112 -2.264836 4.075012 C 9.600773 -2.174466 4.745927 C 10.616207 -1.290262 4.309900 C 10.435829 -0.539341 3.092600 C 9.294647 -0.756413 2.375712 C 8.105117 -1.438422 2.881251 C 11.521801 0.288819 2.571277 C 11.506868 0.715050 1.214962 C 12.743643 0.320209 3.275048 C 13.874116 0.921229 2.657024 C 15.151589 0.868495 3.329151 C 15.233560 0.313865 4.630086 C 14.081979 -0.303920 5.230269 C 12.878277 -0.370758 4.522365 C 11.809886 -1.176212 5.019379 H 5.246421 -3.480247 3.920821 H 4.770759 -1.214051 3.171200 H 6.964620 -0.002695 4.161350 H 6.144299 1.394274 2.353680 H 6.585588 0.155224 1.164784 H 8.572984 1.144451 3.123063 H 8.407051 2.349130 2.011664 H 9.764123 -1.524994 -0.645716 H 10.977308 -1.861084 0.579850 H 11.946076 -1.665253 -1.785286 H 11.450989 0.037103 -1.775813 H 13.193652 -1.243843 0.348237 H 13.897980 -0.326460 -0.977773 H 14.800960 2.948916 0.444452 H 14.956625 1.455789 -0.434980 H 16.874495 0.868537 0.642364 H 16.944063 2.551353 1.128060 H 18.456451 1.299725 2.744228 H 18.580768 0.561346 5.083128 H 16.909177 0.726582 7.267981 H 17.478664 -0.852427 6.786008 H 15.640674 -1.749894 7.816569 H 15.087933 -0.134971 8.195734 H 13.257960 -2.220277 7.917242 H 11.071479 -3.303835 7.593667 H 8.845921 -4.452585 7.162327 H 6.801027 -4.647527 5.853584 H 7.743132 -2.081173 2.057899 71 Coordinates from ORCA-job cmmd E -106.316646983940 C 6.018723 -2.719912 3.920731 C 5.788845 -1.512138 3.380046 C 6.922118 -0.519205 3.188228 C 6.885130 0.577609 2.099995 C 8.305879 1.228059 2.027938 C 9.165208 0.229194 1.329334 C 10.302242 0.187191 0.528881 C 10.645025 -1.099331 -0.209129 C 11.733210 -0.720953 -1.227130 C 12.999858 -0.367951 -0.461908 C 12.753466 0.754035 0.512872 C 13.806430 1.271316 1.313921 C 14.978352 1.870176 0.591754 C 16.350847 1.652583 1.231287 C 16.330709 1.214036 2.668322 C 17.547081 1.090327 3.311743 C 17.615688 0.646173 4.621491 C 16.475743 0.252293 5.292985 C 16.619007 -0.166255 6.727959 C 15.381863 -0.791305 7.381732 C 14.183277 -0.978814 6.496372 C 13.164677 -1.758187 6.959825 C 11.968730 -1.953985 6.226963 C 10.953124 -2.796640 6.671077 C 9.771103 -2.967140 5.944856 C 8.712547 -3.831557 6.325873 C 7.530782 -3.894192 5.636361 C 7.308583 -3.046794 4.530855 C 8.370730 -2.280076 4.096967 C 9.601362 -2.198891 4.759104 C 10.625199 -1.334639 4.301619 C 10.445758 -0.596928 3.076294 C 9.299955 -0.810334 2.363654 C 8.107493 -1.475823 2.885685 C 11.536376 0.229332 2.555011 C 11.521612 0.671597 1.205023 C 12.753480 0.266692 3.263609 C 13.881865 0.879842 2.654131 C 15.154531 0.845464 3.335475 C 15.235627 0.294933 4.637625 C 14.085769 -0.334420 5.231417 C 12.888915 -0.415882 4.515169 C 11.818062 -1.217842 5.013738 H 5.208325 -3.427550 4.030753 H 4.777091 -1.177650 3.201097 H 7.010817 -0.000032 4.156086 H 6.165050 1.365058 2.323681 H 6.599221 0.099328 1.160863 H 8.604292 1.149931 3.091830 H 8.398213 2.307023 1.911652 H 9.768281 -1.498300 -0.724581 H 11.007992 -1.886443 0.461942 H 11.922909 -1.544732 -1.917870 H 11.395133 0.143713 -1.800565 H 13.226371 -1.218894 0.192938 H 13.869128 -0.214002 -1.102870 H 14.790322 2.944702 0.486778 H 14.978159 1.473946 -0.426904 H 16.901615 0.897411 0.660134 H 16.933868 2.575096 1.166801 H 18.456129 1.337059 2.781410 H 18.573567 0.593370 5.119766 H 16.888717 0.736313 7.287914 H 17.476180 -0.839360 6.813159 H 15.638585 -1.751447 7.835012 H 15.066257 -0.141171 8.205814 H 13.255598 -2.235162 7.926586 H 11.069634 -3.302676 7.619865 H 8.827756 -4.408544 7.233058 H 6.751391 -4.569988 5.960209 H 7.723108 -2.128167 2.081089 71 Coordinates from ORCA-job cmmd E -106.329472158940 C 5.997713 -2.688388 3.987236 C 5.789136 -1.494135 3.411247 C 6.941972 -0.531553 3.191413 C 6.903992 0.542559 2.085749 C 8.322906 1.189352 2.001190 C 9.182529 0.174023 1.323654 C 10.315145 0.156194 0.516651 C 10.655816 -1.094412 -0.278667 C 11.712482 -0.640934 -1.299451 C 12.994583 -0.302627 -0.553884 C 12.761446 0.745557 0.504836 C 13.817081 1.234809 1.311337 C 14.984905 1.863825 0.605845 C 16.356195 1.661366 1.251059 C 16.332984 1.211423 2.684475 C 17.545809 1.106512 3.337874 C 17.611407 0.661928 4.647261 C 16.471712 0.252303 5.310608 C 16.610797 -0.160453 6.747644 C 15.375680 -0.794537 7.395589 C 14.184830 -0.997988 6.502480 C 13.167393 -1.778678 6.965916 C 11.972581 -1.977933 6.231640 C 10.952001 -2.807138 6.690240 C 9.763838 -2.968616 5.972160 C 8.691895 -3.802312 6.384293 C 7.500277 -3.846723 5.711757 C 7.290280 -3.024119 4.585729 C 8.364575 -2.295310 4.117908 C 9.601332 -2.223443 4.771766 C 10.633910 -1.379711 4.294660 C 10.456233 -0.655498 3.061227 C 9.305593 -0.864582 2.352379 C 8.109086 -1.512656 2.889681 C 11.550727 0.169092 2.539827 C 11.534853 0.626093 1.195353 C 12.763887 0.213591 3.252235 C 13.889789 0.838440 2.650356 C 15.157355 0.822338 3.340810 C 15.237118 0.276493 4.644764 C 14.089343 -0.363708 5.232590 C 12.898960 -0.460284 4.508552 C 11.825990 -1.258801 5.008960 H 5.173887 -3.373380 4.133687 H 4.784463 -1.142370 3.226057 H 7.056812 -0.000200 4.149728 H 6.185078 1.335452 2.295095 H 6.615872 0.047846 1.155800 H 8.633337 1.156491 3.062617 H 8.394679 2.259384 1.814329 H 9.773150 -1.474964 -0.797749 H 11.041198 -1.908767 0.345482 H 11.900245 -1.421075 -2.039773 H 11.338336 0.245150 -1.815232 H 13.259627 -1.186278 0.040746 H 13.835564 -0.093188 -1.215898 H 14.778044 2.937242 0.525249 H 14.999062 1.489392 -0.420135 H 16.925941 0.922780 0.677022 H 16.922657 2.595276 1.201673 H 18.454578 1.372068 2.815994 H 18.565583 0.624594 5.153986 H 16.869203 0.746238 7.306144 H 17.472941 -0.826392 6.838684 H 15.637302 -1.751687 7.852577 H 15.045922 -0.146044 8.215206 H 13.253796 -2.248461 7.936511 H 11.066777 -3.300990 7.645272 H 8.809013 -4.364929 7.299959 H 6.705146 -4.490945 6.060658 H 7.704342 -2.173116 2.102758 71 Coordinates from ORCA-job cmmd E -106.340791863650 C 5.979165 -2.656664 4.049328 C 5.790595 -1.476879 3.439449 C 6.961798 -0.544846 3.193396 C 6.923164 0.508594 2.071991 C 8.340614 1.151084 1.976047 C 9.199112 0.119011 1.318615 C 10.327008 0.123356 0.504667 C 10.666585 -1.089367 -0.345630 C 11.690697 -0.561129 -1.364065 C 12.986731 -0.233721 -0.637694 C 12.767680 0.734980 0.498566 C 13.828289 1.197563 1.307505 C 14.990747 1.855068 0.617955 C 16.360639 1.666924 1.269069 C 16.334704 1.207295 2.699259 C 17.543907 1.120865 3.362074 C 17.606392 0.676808 4.671467 C 16.467199 0.252586 5.327059 C 16.602307 -0.154435 6.766142 C 15.369199 -0.796753 7.408924 C 14.185826 -1.015459 6.509026 C 13.169592 -1.797177 6.972784 C 11.976177 -2.000575 6.237630 C 10.950550 -2.816214 6.709167 C 9.756962 -2.970007 5.999158 C 8.672681 -3.772710 6.439878 C 7.472667 -3.799123 5.782929 C 7.273651 -3.001122 4.637242 C 8.359053 -2.310455 4.138074 C 9.601044 -2.247674 4.784137 C 10.642256 -1.424571 4.288996 C 10.466943 -0.714102 3.047354 C 9.311470 -0.918519 2.341868 C 8.110319 -1.548919 2.893560 C 11.564606 0.109093 2.525643 C 11.546658 0.579554 1.185907 C 12.774434 0.161537 3.241000 C 13.897624 0.797355 2.645824 C 15.159995 0.799188 3.345436 C 15.237945 0.258685 4.651615 C 14.092437 -0.391462 5.233964 C 12.908227 -0.503327 4.502636 C 11.833550 -1.298343 5.005109 H 5.143696 -3.318842 4.229718 H 4.793198 -1.109315 3.246382 H 7.102753 -0.002846 4.142064 H 6.204043 1.304977 2.268368 H 6.634762 -0.000115 1.149689 H 8.660422 1.164538 3.033659 H 8.395476 2.207027 1.718775 H 9.778242 -1.453838 -0.866366 H 11.075855 -1.926778 0.230397 H 11.876958 -1.294641 -2.151097 H 11.281329 0.341672 -1.821168 H 13.292137 -1.145521 -0.108079 H 13.797089 0.035072 -1.315801 H 14.765129 2.926365 0.559769 H 15.019144 1.501337 -0.414379 H 16.947469 0.943419 0.693211 H 16.911323 2.610992 1.232422 H 18.451999 1.403866 2.848121 H 18.556815 0.654285 5.186067 H 16.850746 0.755935 7.323028 H 17.468730 -0.814029 6.862646 H 15.636163 -1.750818 7.869476 H 15.026735 -0.149726 8.224293 H 13.252252 -2.259916 7.947082 H 11.063451 -3.298472 7.670190 H 8.790786 -4.321897 7.363422 H 6.663189 -4.411545 6.155153 H 7.687603 -2.216685 2.123295 71 Coordinates from ORCA-job cmmd E -106.350720393260 C 5.963224 -2.625252 4.106897 C 5.793297 -1.460692 3.464669 C 6.981523 -0.559055 3.194033 C 6.942274 0.475619 2.058626 C 8.358384 1.113696 1.951566 C 9.214663 0.064853 1.313616 C 10.338023 0.089216 0.492918 C 10.677230 -1.083482 -0.409763 C 11.667909 -0.481715 -1.421007 C 12.976274 -0.161641 -0.712981 C 12.772357 0.722664 0.493936 C 13.839833 1.159709 1.302840 C 14.996008 1.843587 0.628126 C 16.364387 1.668788 1.285105 C 16.335952 1.201576 2.712642 C 17.541503 1.133190 3.384306 C 17.600807 0.690705 4.694079 C 16.462262 0.253142 5.342452 C 16.593702 -0.148312 6.783502 C 15.362495 -0.797948 7.421812 C 14.186255 -1.030916 6.515942 C 13.171184 -1.813422 6.980421 C 11.979381 -2.021446 6.244672 C 10.948899 -2.823797 6.727963 C 9.750583 -2.971129 6.025614 C 8.655188 -3.743160 6.492500 C 7.448084 -3.752036 5.849624 C 7.258852 -2.978293 4.685513 C 8.354248 -2.325448 4.157493 C 9.600666 -2.271294 4.796337 C 10.650136 -1.468494 4.284601 C 10.477629 -0.771959 3.034792 C 9.317472 -0.971603 2.332285 C 8.111460 -1.584546 2.897480 C 11.577884 0.050129 2.512635 C 11.557264 0.532797 1.177070 C 12.784843 0.110989 3.230190 C 13.905239 0.756855 2.640776 C 15.162463 0.776180 3.349511 C 15.238216 0.241742 4.658215 C 14.094990 -0.417397 5.235699 C 12.916694 -0.544477 4.497587 C 11.840650 -1.335935 5.002286 H 5.117692 -3.264780 4.318487 H 4.803201 -1.079117 3.262110 H 7.148508 -0.007740 4.132951 H 6.221677 1.273655 2.243781 H 6.655009 -0.044974 1.142590 H 8.685620 1.174252 3.003760 H 8.399389 2.150654 1.624811 H 9.783618 -1.434429 -0.930581 H 11.111522 -1.939639 0.117598 H 11.852463 -1.166376 -2.251362 H 11.224802 0.433187 -1.819285 H 13.323207 -1.096249 -0.252760 H 13.753759 0.169728 -1.401457 H 14.752311 2.912008 0.590066 H 15.038105 1.509039 -0.409554 H 16.966162 0.958321 0.708574 H 16.900617 2.621623 1.258480 H 18.448618 1.432038 2.877613 H 18.547472 0.682193 5.215968 H 16.833665 0.765224 7.338745 H 17.463683 -0.802498 6.884911 H 15.634922 -1.748940 7.885728 H 15.008792 -0.152253 8.233258 H 13.250833 -2.269374 7.958197 H 11.059974 -3.295082 7.694610 H 8.773546 -4.279805 7.423320 H 6.625729 -4.332868 6.243420 H 7.673410 -2.259298 2.142838 71 Coordinates from ORCA-job cmmd E -106.359353985460 C 5.949791 -2.594546 4.159793 C 5.797066 -1.445714 3.486964 C 7.000884 -0.574028 3.193258 C 6.960791 0.443752 2.045594 C 8.375499 1.077537 1.927115 C 9.228946 0.012073 1.308417 C 10.348491 0.054220 0.481809 C 10.687899 -1.076540 -0.470446 C 11.644301 -0.403251 -1.470223 C 12.963342 -0.086922 -0.779477 C 12.775714 0.709036 0.490825 C 13.851460 1.121469 1.297644 C 15.000875 1.829245 0.636321 C 16.367684 1.666681 1.298934 C 16.336843 1.194369 2.724565 C 17.538735 1.143533 3.404535 C 17.594831 0.703711 4.715051 C 16.457020 0.254055 5.356857 C 16.585198 -0.142160 6.799723 C 15.355733 -0.798162 7.434250 C 14.186156 -1.044187 6.523143 C 13.172141 -1.827285 6.988695 C 11.982109 -2.040249 6.252432 C 10.947144 -2.829921 6.746501 C 9.744765 -2.971882 6.051137 C 8.639535 -3.714104 6.541844 C 7.426502 -3.706073 5.911486 C 7.245890 -2.955952 4.730496 C 8.350126 -2.340129 4.176068 C 9.600295 -2.294029 4.808353 C 10.657479 -1.510820 4.281365 C 10.488080 -0.828305 3.023631 C 9.323447 -1.023212 2.323795 C 8.112644 -1.619305 2.901460 C 11.590497 -0.007076 2.500974 C 11.566945 0.486568 1.169228 C 12.794949 0.062361 3.220091 C 13.912606 0.717243 2.635453 C 15.164792 0.753553 3.353119 C 15.238074 0.225910 4.664572 C 14.097025 -0.441280 5.237898 C 12.924401 -0.583270 4.493512 C 11.847211 -1.371164 5.000518 H 5.095584 -3.211939 4.399656 H 4.814140 -1.052155 3.273396 H 7.193754 -0.014656 4.122369 H 6.237688 1.241856 2.221552 H 6.675502 -0.086792 1.134595 H 8.708775 1.185691 2.972104 H 8.405100 2.091021 1.532741 H 9.789636 -1.416925 -0.990089 H 11.148233 -1.946958 0.008429 H 11.826537 -1.037811 -2.340025 H 11.169193 0.519227 -1.810498 H 13.352551 -1.038183 -0.392391 H 13.705679 0.309573 -1.472057 H 14.740296 2.894312 0.615832 H 15.055839 1.511937 -0.405687 H 16.982073 0.966695 0.722970 H 16.891306 2.626780 1.279326 H 18.444679 1.456500 2.904334 H 18.537791 0.708331 5.243638 H 16.818259 0.773970 7.353443 H 17.458025 -0.791941 6.905300 H 15.633484 -1.746200 7.901250 H 14.992243 -0.153704 8.242186 H 13.249431 -2.276838 7.969653 H 11.056579 -3.290932 7.718303 H 8.757606 -4.239103 7.479313 H 6.592771 -4.255957 6.325107 H 7.662019 -2.301058 2.161370 71 Coordinates from ORCA-job cmmd E -106.366786610580 C 5.938687 -2.564948 4.207854 C 5.801595 -1.432040 3.506418 C 7.019465 -0.589524 3.191039 C 6.978007 0.413181 2.032752 C 8.391107 1.042887 1.902131 C 9.241733 -0.038876 1.302928 C 10.358731 0.018765 0.471907 C 10.698775 -1.068570 -0.526733 C 11.620006 -0.326531 -1.511570 C 12.948084 -0.010164 -0.837021 C 12.778011 0.694656 0.489054 C 13.862952 1.083249 1.292151 C 15.005644 1.812051 0.642502 C 16.370857 1.660399 1.310369 C 16.337568 1.185852 2.735001 C 17.535798 1.152040 3.422775 C 17.588683 0.715980 4.734371 C 16.451658 0.255418 5.370326 C 16.577066 -0.136073 6.814788 C 15.349151 -0.797476 7.446206 C 14.185631 -1.055207 6.530571 C 13.172513 -1.838716 6.997443 C 11.984366 -2.056798 6.260606 C 10.945374 -2.834681 6.764546 C 9.739565 -2.972237 6.075291 C 8.625772 -3.686025 6.587509 C 7.407846 -3.661872 5.968128 C 7.234735 -2.934315 4.772022 C 8.346639 -2.354221 4.193618 C 9.600000 -2.315562 4.820070 C 10.664273 -1.550895 4.279133 C 10.498175 -0.882328 3.013906 C 9.329260 -1.072544 2.316485 C 8.113923 -1.652779 2.905405 C 11.602443 -0.061784 2.490786 C 11.575949 0.441634 1.162647 C 12.804696 0.016110 3.210952 C 13.919789 0.678898 2.630083 C 15.167065 0.731575 3.356313 C 15.237693 0.211399 4.670697 C 14.098645 -0.462910 5.240616 C 12.931433 -0.619273 4.490468 C 11.853203 -1.403652 4.999780 H 5.077061 -3.161141 4.472929 H 4.825546 -1.028766 3.280455 H 7.237923 -0.023278 4.110339 H 6.251685 1.210092 2.201708 H 6.694911 -0.125539 1.125765 H 8.729447 1.198857 2.938012 H 8.411205 2.029020 1.442999 H 9.796695 -1.401855 -1.044166 H 11.186181 -1.948540 -0.095339 H 11.799086 -0.910926 -2.416516 H 11.114616 0.599107 -1.795721 H 13.380087 -0.971098 -0.525953 H 13.652816 0.453252 -1.527161 H 14.729865 2.873584 0.636780 H 15.072429 1.509597 -0.402835 H 16.995327 0.967817 0.736310 H 16.884255 2.626140 1.294530 H 18.440485 1.477330 2.928232 H 18.528038 0.732819 5.269076 H 16.804837 0.782026 7.367247 H 17.452048 -0.782498 6.923631 H 15.631882 -1.742786 7.915938 H 14.977302 -0.154183 8.251108 H 13.247989 -2.282391 7.981238 H 11.053424 -3.286241 7.740957 H 8.743211 -4.200335 7.530958 H 6.564241 -4.181907 6.399806 H 7.653530 -2.341763 2.178754 71 Coordinates from ORCA-job cmmd E -106.373125535650 C 5.929732 -2.536949 4.250999 C 5.806478 -1.419837 3.523173 C 7.036664 -0.605205 3.187410 C 6.992946 0.384005 2.019844 C 8.404068 1.009977 1.875969 C 9.252700 -0.087482 1.297104 C 10.368996 -0.016705 0.463775 C 10.710099 -1.059795 -0.577762 C 11.595274 -0.252450 -1.545040 C 12.930706 0.068061 -0.885542 C 12.779462 0.680294 0.488468 C 13.874112 1.045697 1.286647 C 15.010654 1.792156 0.646703 C 16.374285 1.649726 1.319285 C 16.338389 1.176176 2.743966 C 17.532967 1.158820 3.439058 C 17.582650 0.727572 4.752041 C 16.446446 0.257225 5.382881 C 16.569642 -0.130259 6.828660 C 15.343054 -0.796057 7.457641 C 14.184847 -1.064009 6.538198 C 13.172408 -1.847720 7.006534 C 11.986220 -2.070942 6.268995 C 10.943698 -2.838129 6.781856 C 9.735075 -2.972131 6.097723 C 8.613971 -3.659364 6.629137 C 7.392082 -3.620079 6.019241 C 7.225385 -2.913521 4.809924 C 8.343768 -2.367268 4.210011 C 9.599838 -2.335439 4.831366 C 10.670550 -1.587989 4.277799 C 10.507863 -0.933088 3.005679 C 9.334796 -1.118533 2.310436 C 8.115303 -1.684318 2.909244 C 11.613740 -0.113168 2.482241 C 11.584425 0.398875 1.157530 C 12.814083 -0.027203 3.203033 C 13.926893 0.642281 2.624923 C 15.169430 0.710473 3.359150 C 15.237290 0.198318 4.676606 C 14.100028 -0.482142 5.243888 C 12.937891 -0.652061 4.488527 C 11.858635 -1.432979 5.000062 H 5.061901 -3.113404 4.538152 H 4.836816 -1.009434 3.283579 H 7.280034 -0.033048 4.096909 H 6.262983 1.178787 2.183985 H 6.711636 -0.161416 1.116163 H 8.746771 1.213753 2.900780 H 8.416010 1.965687 1.355875 H 9.805309 -1.389956 -1.092226 H 11.225667 -1.944429 -0.191951 H 11.770433 -0.787895 -2.480552 H 11.061124 0.672095 -1.776041 H 13.405906 -0.894799 -0.652320 H 13.595116 0.599392 -1.566578 H 14.721873 2.850302 0.652730 H 15.087988 1.501721 -0.401012 H 17.006022 0.960947 0.748546 H 16.880409 2.619329 1.303756 H 18.436410 1.494589 2.949307 H 18.518548 0.755700 5.292294 H 16.793773 0.789141 7.380241 H 17.446099 -0.774421 6.939734 H 15.630236 -1.738954 7.929701 H 14.964265 -0.153834 8.260016 H 13.246485 -2.286142 7.992794 H 11.050634 -3.281206 7.762271 H 8.730637 -4.164053 7.577843 H 6.540095 -4.111900 6.467144 H 7.647965 -2.380901 2.194877 71 Coordinates from ORCA-job cmmd E -106.378508471120 C 5.922736 -2.511298 4.289082 C 5.811165 -1.409563 3.537216 C 7.051613 -0.620719 3.182367 C 7.004250 0.355955 2.006265 C 8.412768 0.978881 1.847689 C 9.261426 -0.133160 1.290939 C 10.379480 -0.051607 0.457906 C 10.722017 -1.050166 -0.622820 C 11.570515 -0.181612 -1.570698 C 12.911500 0.147255 -0.924873 C 12.780187 0.666893 0.489138 C 13.884747 1.009649 1.281578 C 15.016229 1.769771 0.649046 C 16.378381 1.634310 1.325554 C 16.339704 1.165314 2.751447 C 17.530694 1.163746 3.453300 C 17.577235 0.738284 4.767951 C 16.441888 0.259270 5.394471 C 16.563501 -0.125055 6.841258 C 15.337958 -0.794094 7.468541 C 14.184154 -1.070658 6.546089 C 13.172064 -1.854236 7.015991 C 11.987825 -2.082432 6.277654 C 10.942214 -2.840141 6.798381 C 9.731356 -2.971348 6.118320 C 8.604156 -3.634444 6.666512 C 7.379154 -3.581358 6.064591 C 7.217842 -2.893716 4.844037 C 8.341538 -2.378620 4.225249 C 9.599845 -2.352999 4.842275 C 10.676401 -1.621240 4.277466 C 10.517213 -0.979528 2.999202 C 9.340027 -1.159845 2.305836 C 8.116803 -1.713044 2.913020 C 11.624440 -0.160334 2.475714 C 11.592398 0.359227 1.154199 C 12.823181 -0.066927 3.196723 C 13.934088 0.607864 2.620313 C 15.172179 0.690331 3.361697 C 15.237252 0.186605 4.682330 C 14.101524 -0.498883 5.247807 C 12.943948 -0.681208 4.487897 C 11.863606 -1.458617 5.001527 H 5.049959 -3.070152 4.595110 H 4.847150 -0.995092 3.282843 H 7.318421 -0.043061 4.082014 H 6.270364 1.147915 2.167399 H 6.723894 -0.195352 1.105694 H 8.759170 1.230364 2.859463 H 8.417298 1.902000 1.271120 H 9.815891 -1.381380 -1.133950 H 11.266692 -1.934597 -0.279834 H 11.741283 -0.670534 -2.532143 H 11.008984 0.737936 -1.752552 H 13.430070 -0.809217 -0.770078 H 13.532700 0.746545 -1.590119 H 14.717247 2.825032 0.663656 H 15.102476 1.488101 -0.400177 H 17.014179 0.945244 0.759548 H 16.880774 2.605780 1.306708 H 18.432984 1.508104 2.967428 H 18.509889 0.776756 5.313153 H 16.785719 0.794968 7.392378 H 17.440728 -0.768118 6.953437 H 15.628873 -1.734952 7.942553 H 14.953708 -0.152725 8.268874 H 13.245029 -2.288046 8.004366 H 11.048254 -3.275830 7.782177 H 8.720049 -4.130706 7.619714 H 6.520243 -4.047275 6.526709 H 7.645458 -2.417722 2.209720 71 Coordinates from ORCA-job cmmd E -106.383140943860 C 5.917540 -2.489257 4.321960 C 5.814864 -1.402354 3.548307 C 7.062993 -0.635877 3.175831 C 7.009804 0.327861 1.990795 C 8.414578 0.949291 1.815743 C 9.267303 -0.175274 1.284629 C 10.390238 -0.084987 0.454610 C 10.734205 -1.038564 -0.662356 C 11.546496 -0.113423 -1.589140 C 12.891056 0.226970 -0.954776 C 12.780229 0.655256 0.491523 C 13.894721 0.975817 1.277622 C 15.022660 1.744974 0.649806 C 16.383598 1.613508 1.329069 C 16.342126 1.152763 2.757378 C 17.529739 1.166101 3.465214 C 17.573336 0.747328 4.781819 C 16.438893 0.260963 5.405007 C 16.559626 -0.120964 6.852537 C 15.334729 -0.791714 7.479084 C 14.184202 -1.075181 6.554578 C 13.171896 -1.857957 7.026267 C 11.989437 -2.090689 6.287161 C 10.941020 -2.840082 6.814590 C 9.728475 -2.969198 6.137503 C 8.596356 -3.611173 6.699861 C 7.369067 -3.546282 6.104219 C 7.212191 -2.875094 4.874391 C 8.340092 -2.387327 4.239709 C 9.600094 -2.367185 4.853271 C 10.682063 -1.649561 4.278684 C 10.526586 -1.020493 2.995154 C 9.345148 -1.194838 2.303203 C 8.118560 -1.737821 2.917108 C 11.634693 -0.202509 2.472012 C 11.599763 0.323357 1.153273 C 12.832205 -0.102440 3.192729 C 13.941670 0.575895 2.616787 C 15.175856 0.670854 3.364089 C 15.238272 0.175875 4.687992 C 14.103787 -0.513141 5.252693 C 12.949949 -0.706300 4.489126 C 11.868381 -1.479821 5.004763 H 5.041267 -3.033555 4.643619 H 4.855406 -0.987664 3.278006 H 7.350329 -0.051979 4.065369 H 6.271383 1.116251 2.149620 H 6.729673 -0.229931 1.093991 H 8.763652 1.248740 2.812477 H 8.411665 1.838354 1.187292 H 9.828232 -1.374115 -1.170571 H 11.308127 -1.918632 -0.359099 H 11.712850 -0.558903 -2.572228 H 10.959357 0.798089 -1.726415 H 13.452279 -0.714850 -0.877681 H 13.466652 0.893025 -1.597330 H 14.716942 2.798214 0.669841 H 15.115667 1.468549 -0.400174 H 17.019789 0.919759 0.769047 H 16.886303 2.584610 1.303258 H 18.431013 1.517056 2.982195 H 18.503081 0.795162 5.331245 H 16.781817 0.799071 7.403461 H 17.436837 -0.764209 6.964721 H 15.628418 -1.730905 7.954852 H 14.946661 -0.150674 8.277730 H 13.243882 -2.287646 8.016506 H 11.046240 -3.269522 7.801177 H 8.711531 -4.100254 7.656814 H 6.504640 -3.989490 6.578235 H 7.646501 -2.451369 2.223612 71 Coordinates from ORCA-job cmmd E -106.387610434960 C 5.914144 -2.473354 4.349334 C 5.816316 -1.401107 3.555473 C 7.068543 -0.651313 3.167269 C 7.005615 0.296059 1.970601 C 8.404234 0.919650 1.776999 C 9.269329 -0.213295 1.279129 C 10.400975 -0.114841 0.453667 C 10.743994 -1.019513 -0.700130 C 11.524501 -0.043082 -1.602108 C 12.870893 0.306301 -0.974739 C 12.779848 0.644703 0.496720 C 13.904171 0.943449 1.275733 C 15.030172 1.716773 0.649488 C 16.390456 1.585867 1.329772 C 16.346823 1.136650 2.761546 C 17.531618 1.163501 3.473997 C 17.572878 0.752480 4.792971 C 16.439407 0.260977 5.414514 C 16.560070 -0.118423 6.862789 C 15.335191 -0.788456 7.490248 C 14.186432 -1.077185 6.565031 C 13.172808 -1.857657 7.039208 C 11.991643 -2.094149 6.299595 C 10.940236 -2.835936 6.832461 C 9.726529 -2.963761 6.156986 C 8.590600 -3.588348 6.730476 C 7.361990 -3.515121 6.138667 C 7.208821 -2.858056 4.901303 C 8.340012 -2.392010 4.254463 C 9.600904 -2.376161 4.865923 C 10.688373 -1.671497 4.283103 C 10.537334 -1.054845 2.995344 C 9.351089 -1.221354 2.303768 C 8.121201 -1.757253 2.922422 C 11.645079 -0.239742 2.473007 C 11.606315 0.290344 1.155938 C 12.841911 -0.133588 3.192692 C 13.950389 0.545597 2.615409 C 15.181572 0.650706 3.366695 C 15.241828 0.165105 4.694159 C 14.108291 -0.524964 5.259756 C 12.956830 -0.726935 4.493833 C 11.873794 -1.495380 5.011645 H 5.036331 -3.007545 4.683374 H 4.859765 -0.991581 3.267825 H 7.370929 -0.058196 4.045917 H 6.260308 1.079089 2.124981 H 6.726633 -0.271973 1.079769 H 8.753704 1.268933 2.756307 H 8.392712 1.772886 1.099981 H 9.838885 -1.357988 -1.207596 H 11.344061 -1.894023 -0.435095 H 11.686404 -0.446943 -2.603758 H 10.916220 0.860042 -1.698147 H 13.470551 -0.614755 -0.973416 H 13.401737 1.035692 -1.586649 H 14.721590 2.769100 0.672118 H 15.127229 1.442184 -0.400665 H 17.023191 0.883457 0.776420 H 16.897387 2.554375 1.293760 H 18.432011 1.518696 2.992415 H 18.500357 0.808548 5.345475 H 16.784422 0.801373 7.413067 H 17.436297 -0.763305 6.974259 H 15.630351 -1.726180 7.968146 H 14.945392 -0.146441 8.287182 H 13.243712 -2.283166 8.031334 H 11.044327 -3.260129 7.821395 H 8.704917 -4.071227 7.690639 H 6.493361 -3.940057 6.621677 H 7.652746 -2.481211 2.237528 71 Coordinates from ORCA-job cmmd E -106.391818106250 C 5.910340 -2.448593 4.378197 C 5.820109 -1.391123 3.564761 C 7.078699 -0.663077 3.160196 C 7.009041 0.272317 1.956015 C 8.404091 0.891903 1.742891 C 9.272227 -0.251981 1.269547 C 10.412954 -0.148403 0.450677 C 10.762723 -1.014079 -0.726622 C 11.501986 0.012217 -1.608404 C 12.847720 0.384274 -0.990289 C 12.778542 0.635898 0.499719 C 13.911796 0.914272 1.272148 C 15.035313 1.693536 0.648743 C 16.394620 1.564724 1.331022 C 16.348254 1.126097 2.765851 C 17.529605 1.167389 3.483694 C 17.568192 0.762649 4.804472 C 16.436138 0.263282 5.422950 C 16.556619 -0.115670 6.871406 C 15.332539 -0.787804 7.498106 C 14.186598 -1.082163 6.571117 C 13.173060 -1.862805 7.046124 C 11.993719 -2.103267 6.305539 C 10.940034 -2.838077 6.843642 C 9.724807 -2.962898 6.170743 C 8.584770 -3.567011 6.756947 C 7.354159 -3.480241 6.171796 C 7.204495 -2.837493 4.926979 C 8.338989 -2.398247 4.265385 C 9.601381 -2.389042 4.873197 C 10.693657 -1.696989 4.282109 C 10.546196 -1.091789 2.990266 C 9.355516 -1.251709 2.298999 C 8.122208 -1.777451 2.924563 C 11.654122 -0.277242 2.469841 C 11.612468 0.259113 1.155808 C 12.849980 -0.165364 3.188920 C 13.956913 0.517485 2.611896 C 15.184448 0.633861 3.368179 C 15.242381 0.155862 4.698384 C 14.110474 -0.538079 5.263206 C 12.962361 -0.749850 4.494016 C 11.878456 -1.515085 5.012785 H 5.029623 -2.968969 4.725978 H 4.867637 -0.983274 3.261924 H 7.400943 -0.065290 4.028864 H 6.261502 1.053319 2.110806 H 6.726491 -0.301186 1.069680 H 8.758373 1.284746 2.703006 H 8.385214 1.708855 1.022006 H 9.862465 -1.368290 -1.231559 H 11.395940 -1.873187 -0.491082 H 11.660256 -0.354195 -2.624902 H 10.866331 0.899734 -1.668065 H 13.490422 -0.504445 -1.060999 H 13.325726 1.174466 -1.569744 H 14.722479 2.744510 0.674436 H 15.137296 1.421542 -0.401681 H 17.025269 0.854870 0.784579 H 16.904580 2.531174 1.285832 H 18.428864 1.528613 3.004517 H 18.492850 0.827615 5.360724 H 16.781510 0.803334 7.422609 H 17.432755 -0.761059 6.981551 H 15.630344 -1.724326 7.976854 H 14.939498 -0.146737 8.294129 H 13.243389 -2.285838 8.039326 H 11.043434 -3.257466 7.834634 H 8.698730 -4.044711 7.719703 H 6.481131 -3.883143 6.665651 H 7.652935 -2.509515 2.249100 71 Coordinates from ORCA-job cmmd E -106.396264528170 C 5.907986 -2.424398 4.405882 C 5.824608 -1.383036 3.572468 C 7.088812 -0.676977 3.151337 C 7.011856 0.245621 1.939656 C 8.402097 0.862707 1.708366 C 9.274554 -0.291069 1.260706 C 10.426023 -0.181870 0.447665 C 10.779265 -1.004708 -0.753146 C 11.477260 0.070997 -1.609273 C 12.822248 0.462576 -0.999659 C 12.778109 0.626344 0.502706 C 13.921107 0.883879 1.267835 C 15.042733 1.668562 0.647165 C 16.400793 1.542092 1.331989 C 16.351218 1.114398 2.769784 C 17.528998 1.169590 3.493145 C 17.564263 0.771658 4.815678 C 16.433132 0.265349 5.431017 C 16.552819 -0.112576 6.879821 C 15.329212 -0.786241 7.505611 C 14.186391 -1.086068 6.576548 C 13.172651 -1.866382 7.052474 C 11.995595 -2.110791 6.310953 C 10.939553 -2.838127 6.854730 C 9.723296 -2.960374 6.184286 C 8.579777 -3.543461 6.783452 C 7.347741 -3.443857 6.204528 C 7.201378 -2.816787 4.951937 C 8.338797 -2.404643 4.275658 C 9.602002 -2.401578 4.879823 C 10.699260 -1.722554 4.279925 C 10.556090 -1.130144 2.983991 C 9.360826 -1.283526 2.293074 C 8.123502 -1.798881 2.925776 C 11.664298 -0.315148 2.465649 C 11.619844 0.227654 1.154915 C 12.858808 -0.197206 3.184147 C 13.964829 0.489390 2.607431 C 15.188606 0.616931 3.369167 C 15.243572 0.146866 4.702042 C 14.112847 -0.550647 5.266106 C 12.968233 -0.772487 4.493340 C 11.883381 -1.534044 5.013129 H 5.024676 -2.930348 4.767939 H 4.875992 -0.977727 3.254854 H 7.431075 -0.074244 4.009179 H 6.260952 1.023488 2.094199 H 6.727499 -0.334087 1.057730 H 8.758972 1.299906 2.647828 H 8.375575 1.639981 0.944572 H 9.883164 -1.369517 -1.257322 H 11.442249 -1.849673 -0.550427 H 11.629600 -0.255711 -2.639914 H 10.816313 0.941990 -1.630311 H 13.501646 -0.389470 -1.141476 H 13.247765 1.308089 -1.540908 H 14.726005 2.718267 0.675263 H 15.150338 1.398448 -0.403146 H 17.029519 0.824556 0.793099 H 16.913846 2.506295 1.277360 H 18.427360 1.536117 3.016403 H 18.485897 0.845053 5.375873 H 16.778430 0.805724 7.431704 H 17.428605 -0.758748 6.989114 H 15.629274 -1.721584 7.985370 H 14.932950 -0.145962 8.300600 H 13.242048 -2.286481 8.046923 H 11.041970 -3.251617 7.848199 H 8.693355 -4.014887 7.749299 H 6.470851 -3.824234 6.709310 H 7.654394 -2.540169 2.260251 71 Coordinates from ORCA-job cmmd E -106.401673088060 C 5.912011 -2.409524 4.432504 C 5.828401 -1.390738 3.576447 C 7.091297 -0.699836 3.137169 C 7.001310 0.203162 1.916083 C 8.377700 0.831287 1.673338 C 9.266715 -0.323288 1.260711 C 10.444456 -0.206225 0.446767 C 10.780088 -0.977930 -0.776058 C 11.440807 0.141921 -1.594942 C 12.794477 0.533857 -1.005113 C 12.785311 0.617402 0.499821 C 13.943447 0.851399 1.260925 C 15.068089 1.640080 0.645661 C 16.422951 1.515887 1.336904 C 16.366845 1.097209 2.776264 C 17.540833 1.160663 3.507492 C 17.567809 0.770822 4.830608 C 16.432947 0.264051 5.440725 C 16.546505 -0.110545 6.890611 C 15.320492 -0.781765 7.513088 C 14.183458 -1.084061 6.578475 C 13.167801 -1.861550 7.054636 C 11.996766 -2.108303 6.311675 C 10.939557 -2.827567 6.863112 C 9.725193 -2.948588 6.195402 C 8.582949 -3.511665 6.810534 C 7.350494 -3.405154 6.238802 C 7.203823 -2.799142 4.977622 C 8.343651 -2.409647 4.284084 C 9.603639 -2.408446 4.882431 C 10.706343 -1.741676 4.269731 C 10.570454 -1.164523 2.974075 C 9.369451 -1.313195 2.283648 C 8.122863 -1.820669 2.924843 C 11.680333 -0.345703 2.455726 C 11.633697 0.201626 1.147531 C 12.871164 -0.222766 3.173754 C 13.982677 0.466137 2.597986 C 15.202851 0.601185 3.369902 C 15.249941 0.139998 4.704728 C 14.116413 -0.558254 5.267379 C 12.975186 -0.788587 4.487988 C 11.890288 -1.544714 5.008145 H 5.028184 -2.902471 4.810953 H 4.880743 -0.994308 3.245788 H 7.449909 -0.086963 3.981487 H 6.239074 0.970370 2.063479 H 6.725823 -0.391142 1.040353 H 8.723392 1.320124 2.594545 H 8.344201 1.563243 0.866283 H 9.878343 -1.328132 -1.278763 H 11.456796 -1.825355 -0.621967 H 11.571574 -0.143585 -2.639448 H 10.765919 1.002918 -1.566008 H 13.487887 -0.291641 -1.215149 H 13.179959 1.419347 -1.509717 H 14.750527 2.689261 0.675998 H 15.185628 1.371107 -0.403105 H 17.052172 0.791304 0.807273 H 16.938362 2.477921 1.274643 H 18.440748 1.527825 3.034779 H 18.485124 0.848000 5.397153 H 16.774082 0.807019 7.442590 H 17.419798 -0.759870 7.002275 H 15.619235 -1.716678 7.994494 H 14.920754 -0.141646 8.306511 H 13.234128 -2.277682 8.050623 H 11.041836 -3.233916 7.859129 H 8.699013 -3.973825 7.780497 H 6.473077 -3.765517 6.757368 H 7.660912 -2.577850 2.270123 71 Coordinates from ORCA-job cmmd E -106.403412165240 C 5.920081 -2.411521 4.446584 C 5.834328 -1.406517 3.578312 C 7.095071 -0.723840 3.126628 C 6.999683 0.172622 1.904466 C 8.365548 0.818475 1.674506 C 9.262727 -0.330602 1.274576 C 10.447421 -0.199651 0.449336 C 10.733375 -0.927907 -0.813919 C 11.426574 0.200135 -1.592492 C 12.797970 0.529732 -1.008226 C 12.795401 0.607506 0.492290 C 13.961748 0.828384 1.255069 C 15.087966 1.618945 0.642567 C 16.438412 1.509616 1.345203 C 16.377196 1.088803 2.783002 C 17.550353 1.148258 3.517893 C 17.570303 0.764938 4.841444 C 16.429879 0.266819 5.449292 C 16.536372 -0.098197 6.901808 C 15.310098 -0.771171 7.520230 C 14.178258 -1.074988 6.580425 C 13.162700 -1.851610 7.056804 C 11.997590 -2.102975 6.311191 C 10.942669 -2.819099 6.867718 C 9.731291 -2.943611 6.200231 C 8.591605 -3.496414 6.825536 C 7.358924 -3.389462 6.257640 C 7.210569 -2.799666 4.990274 C 8.351831 -2.421400 4.285083 C 9.609173 -2.417931 4.879967 C 10.713515 -1.756575 4.258552 C 10.583159 -1.190971 2.962504 C 9.378879 -1.337542 2.272346 C 8.124829 -1.842697 2.920121 C 11.689925 -0.359399 2.445438 C 11.641224 0.196152 1.138352 C 12.878285 -0.235343 3.164255 C 13.993281 0.458549 2.591833 C 15.210071 0.600102 3.373173 C 15.250787 0.143715 4.708622 C 14.115507 -0.555761 5.269005 C 12.978769 -0.795341 4.482409 C 11.895328 -1.549521 5.002623 H 5.035873 -2.892546 4.839855 H 4.886120 -1.009239 3.250559 H 7.465612 -0.107589 3.963696 H 6.222555 0.925772 2.043464 H 6.745425 -0.429370 1.027043 H 8.692713 1.326242 2.593916 H 8.333881 1.532838 0.851792 H 9.804859 -1.195514 -1.318823 H 11.361730 -1.821923 -0.720896 H 11.538296 -0.057009 -2.646286 H 10.780739 1.081786 -1.527912 H 13.442482 -0.333559 -1.221305 H 13.226634 1.395287 -1.511402 H 14.764553 2.666323 0.664997 H 15.218012 1.342804 -0.402513 H 17.080256 0.791325 0.821651 H 16.943265 2.477073 1.285013 H 18.453024 1.510109 3.046866 H 18.485484 0.838757 5.411726 H 16.758456 0.822701 7.450273 H 17.410933 -0.744473 7.021525 H 15.609445 -1.706438 8.000552 H 14.906867 -0.133963 8.314249 H 13.227297 -2.264273 8.054228 H 11.042810 -3.212113 7.869101 H 8.709251 -3.946677 7.800952 H 6.482490 -3.737582 6.786429 H 7.670954 -2.611295 2.271978 71 Coordinates from ORCA-job cmmd E -106.406576967830 C 5.925660 -2.407599 4.461288 C 5.839291 -1.420118 3.575431 C 7.099295 -0.749955 3.109435 C 6.997569 0.136628 1.882249 C 8.352940 0.800791 1.660740 C 9.263417 -0.345297 1.288555 C 10.456164 -0.199520 0.455962 C 10.691103 -0.869449 -0.840915 C 11.397679 0.274414 -1.578661 C 12.789237 0.543666 -1.012297 C 12.806227 0.592168 0.486639 C 13.983440 0.793012 1.246612 C 15.111088 1.584288 0.634814 C 16.456118 1.495215 1.351165 C 16.389239 1.075938 2.788648 C 17.560608 1.136471 3.527998 C 17.573567 0.762812 4.853204 C 16.428512 0.271711 5.459296 C 16.528246 -0.080929 6.915128 C 15.303854 -0.760263 7.529601 C 14.176326 -1.066502 6.585553 C 13.160651 -1.843046 7.062596 C 12.000041 -2.099158 6.314607 C 10.945046 -2.810686 6.876436 C 9.735495 -2.937831 6.208460 C 8.596340 -3.478279 6.843170 C 7.363153 -3.367402 6.278445 C 7.215135 -2.793615 5.005057 C 8.358674 -2.430890 4.288808 C 9.614213 -2.426439 4.881610 C 10.721892 -1.773009 4.251919 C 10.598411 -1.220884 2.955165 C 9.389836 -1.363685 2.263909 C 8.128151 -1.866934 2.915777 C 11.703211 -0.381895 2.438887 C 11.652192 0.181421 1.133251 C 12.889697 -0.256612 3.156749 C 14.007418 0.440741 2.585171 C 15.219742 0.592284 3.375686 C 15.253959 0.144531 4.713511 C 14.117610 -0.556011 5.272967 C 12.985724 -0.806748 4.479959 C 11.902271 -1.557257 5.000935 H 5.041000 -2.876938 4.867995 H 4.891619 -1.027685 3.240638 H 7.483349 -0.128385 3.937074 H 6.202699 0.872773 2.010485 H 6.766407 -0.474772 1.004507 H 8.658903 1.340876 2.569338 H 8.325405 1.483581 0.811116 H 9.740077 -1.068487 -1.336010 H 11.281969 -1.793339 -0.815528 H 11.481725 0.058455 -2.644064 H 10.775503 1.168053 -1.462626 H 13.390276 -0.344769 -1.248845 H 13.245739 1.398561 -1.507357 H 14.779641 2.629150 0.643892 H 15.256417 1.296615 -0.404742 H 17.113165 0.783763 0.836699 H 16.947687 2.469270 1.290744 H 18.465495 1.493961 3.058207 H 18.486191 0.836472 5.427504 H 16.740678 0.845064 7.458656 H 17.406563 -0.720357 7.044464 H 15.606766 -1.696398 8.006087 H 14.896767 -0.128888 8.326234 H 13.224177 -2.252530 8.061261 H 11.045096 -3.197773 7.879907 H 8.714818 -3.921092 7.821863 H 6.486500 -3.701137 6.816342 H 7.685614 -2.649629 2.276039 71 Coordinates from ORCA-job cmmd E -106.411426670990 C 5.929716 -2.392082 4.484147 C 5.844609 -1.426138 3.576585 C 7.105409 -0.774376 3.092462 C 6.995110 0.098223 1.857267 C 8.340491 0.776354 1.629697 C 9.265523 -0.370208 1.296499 C 10.468261 -0.212604 0.461986 C 10.664324 -0.817854 -0.871619 C 11.365232 0.355165 -1.563800 C 12.771141 0.587585 -1.014426 C 12.815125 0.574959 0.483369 C 14.003932 0.750341 1.237082 C 15.133313 1.540949 0.625003 C 16.472585 1.472548 1.354941 C 16.399187 1.061429 2.793992 C 17.566365 1.132984 3.540168 C 17.572448 0.770148 4.867568 C 16.425489 0.277947 5.470172 C 16.519127 -0.063771 6.928916 C 15.299739 -0.756201 7.538405 C 14.175884 -1.064971 6.590974 C 13.160297 -1.841363 7.068631 C 12.003502 -2.101852 6.318888 C 10.947929 -2.806524 6.886497 C 9.739130 -2.932840 6.219981 C 8.599356 -3.455123 6.866361 C 7.365492 -3.334125 6.307156 C 7.218360 -2.776590 5.027485 C 8.363495 -2.437305 4.297849 C 9.618379 -2.435648 4.887132 C 10.729857 -1.793597 4.248179 C 10.612457 -1.255228 2.949698 C 9.398291 -1.390975 2.259008 C 8.131164 -1.892246 2.915129 C 11.717614 -0.415269 2.433107 C 11.664127 0.156143 1.129977 C 12.903139 -0.288324 3.149315 C 14.022421 0.411528 2.577505 C 15.229207 0.576054 3.376683 C 15.257159 0.139192 4.717785 C 14.121104 -0.563925 5.276462 C 12.994247 -0.826164 4.478131 C 11.909737 -1.571791 5.000236 H 5.044476 -2.847367 4.905471 H 4.898480 -1.043638 3.226769 H 7.506254 -0.145537 3.907283 H 6.185687 0.819248 1.978231 H 6.778551 -0.523175 0.982431 H 8.630512 1.362160 2.514584 H 8.314707 1.411672 0.743325 H 9.698397 -0.975445 -1.353568 H 11.240473 -1.750859 -0.912804 H 11.426474 0.189732 -2.639587 H 10.751740 1.246201 -1.392875 H 13.355589 -0.297645 -1.299963 H 13.227384 1.456495 -1.483063 H 14.794039 2.583117 0.617802 H 15.293666 1.239720 -0.408288 H 17.142622 0.764215 0.852692 H 16.953302 2.451532 1.289715 H 18.472018 1.491514 3.072912 H 18.481026 0.850582 5.447274 H 16.717283 0.867501 7.468618 H 17.403956 -0.692300 7.067345 H 15.610038 -1.694100 8.006749 H 14.887885 -0.135309 8.340681 H 13.222773 -2.247744 8.068448 H 11.046446 -3.184249 7.893443 H 8.718758 -3.892045 7.847507 H 6.487864 -3.648272 6.855253 H 7.698817 -2.689967 2.286429 71 Coordinates from ORCA-job cmmd E -106.416948164160 C 5.931784 -2.375466 4.502699 C 5.848813 -1.431195 3.573279 C 7.110944 -0.797252 3.072269 C 6.993310 0.058481 1.826023 C 8.329124 0.749604 1.589715 C 9.270775 -0.396334 1.302309 C 10.479948 -0.228677 0.470023 C 10.643472 -0.769310 -0.893121 C 11.332815 0.433389 -1.543261 C 12.749782 0.642594 -1.009663 C 12.821237 0.560688 0.483903 C 14.020612 0.709597 1.228982 C 15.151661 1.496927 0.614343 C 16.486221 1.445740 1.354936 C 16.407460 1.046410 2.796827 C 17.569989 1.133226 3.549335 C 17.570867 0.781042 4.879187 C 16.424266 0.283563 5.478806 C 16.513709 -0.048537 6.940002 C 15.301843 -0.757605 7.545256 C 14.178721 -1.066712 6.597013 C 13.162312 -1.840852 7.076879 C 12.007173 -2.104764 6.326594 C 10.949458 -2.800983 6.900228 C 9.740359 -2.926013 6.234644 C 8.598241 -3.430174 6.890656 C 7.364208 -3.298887 6.334688 C 7.219625 -2.756367 5.048761 C 8.366387 -2.440511 4.308733 C 9.621489 -2.442550 4.896255 C 10.737002 -1.812989 4.249413 C 10.624850 -1.287271 2.948114 C 9.406442 -1.415250 2.258354 C 8.135539 -1.916319 2.915822 C 11.731015 -0.449365 2.430671 C 11.674640 0.130925 1.130869 C 12.916866 -0.321541 3.144478 C 14.036561 0.379302 2.571121 C 15.238371 0.556469 3.376365 C 15.261712 0.130537 4.720884 C 14.126740 -0.574909 5.279972 C 13.003758 -0.847020 4.478534 C 11.916832 -1.586841 5.002954 H 5.045805 -2.817264 4.936752 H 4.904379 -1.061513 3.205850 H 7.525068 -0.158368 3.873234 H 6.170910 0.765824 1.938987 H 6.789367 -0.573738 0.955559 H 8.601701 1.382443 2.446301 H 8.306973 1.334922 0.668680 H 9.665760 -0.899747 -1.359190 H 11.213827 -1.701193 -0.994659 H 11.375512 0.315645 -2.626233 H 10.722364 1.315891 -1.323511 H 13.330254 -0.225604 -1.350590 H 13.194861 1.534585 -1.443886 H 14.806892 2.536881 0.589830 H 15.323238 1.181102 -0.412895 H 17.164747 0.736753 0.864923 H 16.960319 2.427296 1.281781 H 18.475204 1.495507 3.084251 H 18.475395 0.871582 5.463694 H 16.695435 0.887947 7.476340 H 17.406635 -0.663719 7.086318 H 15.621729 -1.698440 8.001317 H 14.887194 -0.150344 8.356304 H 13.224220 -2.243766 8.078050 H 11.047736 -3.174043 7.908809 H 8.716858 -3.860605 7.874706 H 6.484748 -3.593561 6.890687 H 7.714624 -2.728785 2.298140 71 Coordinates from ORCA-job cmmd E -106.422871145100 C 5.933151 -2.358876 4.518515 C 5.852366 -1.437040 3.567063 C 7.115701 -0.819905 3.050285 C 6.991432 0.015985 1.791068 C 8.317905 0.720422 1.545377 C 9.277815 -0.422208 1.306442 C 10.490348 -0.245428 0.478544 C 10.626418 -0.722452 -0.911668 C 11.302577 0.509077 -1.520165 C 12.727962 0.702733 -0.999166 C 12.825580 0.549201 0.486823 C 14.034049 0.671972 1.222379 C 15.166658 1.454867 0.604273 C 16.497524 1.417223 1.352816 C 16.414388 1.030972 2.797940 C 17.572012 1.135137 3.556130 C 17.568905 0.792955 4.888450 C 16.424157 0.287692 5.485529 C 16.510501 -0.035641 6.948888 C 15.308266 -0.764336 7.550072 C 14.183526 -1.071385 6.602889 C 13.165487 -1.841452 7.085969 C 12.010734 -2.107627 6.335974 C 10.950158 -2.793802 6.915694 C 9.740349 -2.916295 6.251369 C 8.595188 -3.401474 6.916098 C 7.361593 -3.261077 6.361800 C 7.220289 -2.734066 5.069216 C 8.368370 -2.441092 4.320876 C 9.624038 -2.446858 4.907624 C 10.743604 -1.831010 4.253635 C 10.635649 -1.316473 2.948888 C 9.414086 -1.437115 2.260304 C 8.140963 -1.939503 2.917650 C 11.743292 -0.482730 2.429957 C 11.683875 0.106825 1.133959 C 12.930146 -0.354647 3.141320 C 14.049548 0.346056 2.565904 C 15.247030 0.534805 3.375200 C 15.266979 0.119242 4.722962 C 14.133499 -0.588170 5.283081 C 13.013504 -0.868452 4.480093 C 11.923581 -1.601901 5.007424 H 5.046537 -2.787756 4.964104 H 4.909494 -1.081943 3.181842 H 7.539824 -0.168482 3.836389 H 6.156602 0.710039 1.894826 H 6.799858 -0.628406 0.926487 H 8.571463 1.398489 2.371404 H 8.300819 1.255994 0.593665 H 9.639026 -0.833322 -1.362144 H 11.195323 -1.647191 -1.069256 H 11.330735 0.436716 -2.607689 H 10.692061 1.379480 -1.256639 H 13.310946 -0.139615 -1.396330 H 13.157062 1.620716 -1.393447 H 14.818446 2.493052 0.563338 H 15.346220 1.125149 -0.417469 H 17.180975 0.705135 0.874115 H 16.968393 2.399546 1.270482 H 18.475954 1.502965 3.092960 H 18.469429 0.895442 5.477162 H 16.673635 0.905964 7.482180 H 17.412766 -0.635213 7.102539 H 15.639428 -1.709187 7.989770 H 14.892663 -0.173855 8.372749 H 13.226721 -2.240344 8.088744 H 11.046401 -3.158305 7.927493 H 8.712277 -3.825295 7.903122 H 6.480036 -3.536768 6.924185 H 7.732395 -2.766665 2.311341 71 Coordinates from ORCA-job cmmd E -106.429041028350 C 5.933534 -2.343550 4.530563 C 5.854785 -1.445240 3.556799 C 7.119053 -0.843135 3.025997 C 6.989133 -0.030079 1.752003 C 8.306025 0.688714 1.497713 C 9.286083 -0.447082 1.309273 C 10.499588 -0.261800 0.487527 C 10.612148 -0.676339 -0.924967 C 11.273890 0.582222 -1.492976 C 12.706050 0.765376 -0.982776 C 12.828547 0.540505 0.491952 C 14.044905 0.638010 1.217219 C 15.178800 1.416066 0.595203 C 16.507259 1.387607 1.348784 C 16.420886 1.014765 2.797235 C 17.573746 1.136687 3.560100 C 17.567776 0.803903 4.894851 C 16.425837 0.289979 5.490155 C 16.509929 -0.025038 6.955488 C 15.319120 -0.775447 7.552757 C 14.190333 -1.077608 6.608559 C 13.169722 -1.841568 7.095909 C 12.013909 -2.108277 6.347224 C 10.949342 -2.782421 6.933334 C 9.738608 -2.902352 6.269956 C 8.589845 -3.368817 6.942078 C 7.357245 -3.221121 6.387605 C 7.220060 -2.710430 5.087951 C 8.369489 -2.439108 4.333568 C 9.625737 -2.447697 4.920841 C 10.749489 -1.846264 4.260579 C 10.645049 -1.341853 2.951937 C 9.421512 -1.456424 2.264240 C 8.147290 -1.961600 2.920052 C 11.754545 -0.513975 2.430897 C 11.692035 0.084542 1.138945 C 12.942887 -0.386120 3.139805 C 14.061694 0.313202 2.561781 C 15.255748 0.511987 3.373252 C 15.273406 0.106156 4.724036 C 14.141442 -0.602343 5.285921 C 13.023366 -0.888965 4.482795 C 11.929884 -1.615252 5.013709 H 5.046396 -2.760585 4.986235 H 4.913323 -1.106559 3.153823 H 7.549410 -0.176821 3.796590 H 6.141730 0.650302 1.844366 H 6.811366 -0.688245 0.894734 H 8.538015 1.409561 2.291866 H 8.295770 1.175470 0.519306 H 9.616712 -0.773559 -1.360496 H 11.182467 -1.589566 -1.133936 H 11.289760 0.552506 -2.582902 H 10.661629 1.438333 -1.189806 H 13.294875 -0.044758 -1.434757 H 13.116423 1.709433 -1.333379 H 14.829131 2.453047 0.540358 H 15.363057 1.074407 -0.422090 H 17.192107 0.670255 0.879907 H 16.978221 2.368974 1.256683 H 18.475865 1.510739 3.098338 H 18.464574 0.918928 5.486952 H 16.652780 0.921514 7.485839 H 17.422311 -0.607185 7.116165 H 15.662666 -1.725318 7.972012 H 14.904919 -0.204645 8.389694 H 13.230431 -2.236331 8.100336 H 11.044666 -3.142204 7.946856 H 8.704493 -3.784692 7.932699 H 6.473283 -3.478689 6.954780 H 7.752577 -2.803636 2.325358 71 Coordinates from ORCA-job cmmd E -106.435330253600 C 5.933252 -2.328741 4.540282 C 5.856296 -1.455037 3.544160 C 7.121240 -0.866557 3.000671 C 6.986407 -0.079002 1.710707 C 8.293559 0.654515 1.447840 C 9.294907 -0.471046 1.310440 C 10.507677 -0.277950 0.495986 C 10.601469 -0.632513 -0.935282 C 11.247176 0.651649 -1.463562 C 12.684321 0.829633 -0.961499 C 12.830318 0.534380 0.498565 C 14.053376 0.608023 1.213325 C 15.188133 1.381848 0.587779 C 16.515519 1.357789 1.343578 C 16.426860 0.998241 2.795270 C 17.575092 1.137795 3.561957 C 17.567130 0.813634 4.899023 C 16.428706 0.290472 5.493082 C 16.511067 -0.016906 6.960178 C 15.333413 -0.791103 7.553174 C 14.198558 -1.085652 6.613577 C 13.174751 -1.842136 7.105783 C 12.016937 -2.107992 6.359070 C 10.947894 -2.768979 6.951560 C 9.735951 -2.885309 6.289333 C 8.583245 -3.332353 6.968273 C 7.351998 -3.178758 6.412479 C 7.219306 -2.685308 5.105466 C 8.369989 -2.434700 4.346613 C 9.626820 -2.445579 4.935073 C 10.754726 -1.859133 4.269158 C 10.653069 -1.363702 2.956424 C 9.428432 -1.473382 2.269480 C 8.154123 -1.982264 2.923123 C 11.764726 -0.543058 2.432700 C 11.699191 0.063752 1.144836 C 12.954780 -0.415668 3.139375 C 14.072814 0.281355 2.558511 C 15.264256 0.488648 3.370742 C 15.280508 0.091688 4.724249 C 14.150037 -0.617281 5.288280 C 13.032957 -0.908456 4.486070 C 11.935710 -1.627197 5.020903 H 5.045738 -2.734828 5.004980 H 4.916127 -1.134173 3.123958 H 7.554859 -0.183649 3.755146 H 6.126644 0.587516 1.790045 H 6.823226 -0.752285 0.862273 H 8.502598 1.415267 2.209032 H 8.291226 1.093603 0.446423 H 9.599944 -0.722214 -1.358155 H 11.176741 -1.530418 -1.190167 H 11.253080 0.661905 -2.554112 H 10.630974 1.491349 -1.124816 H 13.282415 0.058072 -1.465854 H 13.072876 1.799168 -1.264918 H 14.838679 2.418282 0.523011 H 15.374067 1.031499 -0.426581 H 17.198306 0.633126 0.882883 H 16.989857 2.336506 1.241539 H 18.474992 1.518504 3.101248 H 18.460432 0.941351 5.493834 H 16.631874 0.934187 7.487929 H 17.434161 -0.579887 7.127675 H 15.690306 -1.746750 7.947867 H 14.922788 -0.243050 8.406687 H 13.235040 -2.232939 8.111789 H 11.040480 -3.119622 7.968507 H 8.695015 -3.739730 7.962690 H 6.465513 -3.418872 6.983331 H 7.774039 -2.839091 2.340404 71 Coordinates from ORCA-job cmmd E -106.441616742280 C 5.932169 -2.314942 4.547565 C 5.856706 -1.466605 3.529445 C 7.122025 -0.890011 2.974720 C 6.983126 -0.130094 1.668082 C 8.280262 0.618504 1.396782 C 9.303757 -0.493337 1.310213 C 10.514682 -0.293221 0.503974 C 10.594154 -0.591518 -0.942240 C 11.222547 0.716311 -1.432579 C 12.663077 0.893638 -0.936062 C 12.831038 0.530843 0.506378 C 14.059786 0.582395 1.210655 C 15.194980 1.352880 0.582202 C 16.522675 1.328021 1.337422 C 16.432648 0.981561 2.792236 C 17.576576 1.137859 3.561850 C 17.567350 0.821633 4.901118 C 16.432831 0.289382 5.494492 C 16.513737 -0.010893 6.963187 C 15.350801 -0.810533 7.551359 C 14.207998 -1.094737 6.617969 C 13.180390 -1.842378 7.115571 C 12.019483 -2.105471 6.371624 C 10.945333 -2.751946 6.970523 C 9.732129 -2.864600 6.309310 C 8.575396 -3.292821 6.994054 C 7.345782 -3.134873 6.435873 C 7.217864 -2.659279 5.121419 C 8.369824 -2.427987 4.359615 C 9.627120 -2.440201 4.950004 C 10.759103 -1.868773 4.279145 C 10.659704 -1.381406 2.962224 C 9.434765 -1.487488 2.275733 C 8.161171 -2.001038 2.926660 C 11.773750 -0.569017 2.435359 C 11.705355 0.045035 1.151448 C 12.965690 -0.442369 3.139985 C 14.082945 0.251478 2.556057 C 15.272650 0.465590 3.367844 C 15.288271 0.076569 4.723756 C 14.159132 -0.632138 5.290278 C 13.042105 -0.926065 4.489877 C 11.940892 -1.636779 5.028981 H 5.044427 -2.711167 5.020210 H 4.917729 -1.164729 3.092791 H 7.556050 -0.189285 3.712755 H 6.111224 0.522234 1.732935 H 6.835431 -0.819494 0.829839 H 8.465160 1.415951 2.124496 H 8.286746 1.011786 0.375948 H 9.588412 -0.679049 -1.355243 H 11.177373 -1.471489 -1.236907 H 11.220424 0.763070 -2.522367 H 10.600684 1.538381 -1.062661 H 13.272729 0.165503 -1.488800 H 13.027551 1.886730 -1.190144 H 14.847371 2.389571 0.512212 H 15.379659 0.997633 -0.431012 H 17.199781 0.593884 0.883256 H 17.003789 2.302283 1.225292 H 18.474069 1.525056 3.101775 H 18.457478 0.961633 5.497956 H 16.610872 0.944234 7.488631 H 17.447869 -0.553156 7.137510 H 15.721659 -1.772430 7.917484 H 14.946073 -0.288163 8.423356 H 13.240453 -2.229601 8.122995 H 11.036717 -3.098365 7.989026 H 8.683888 -3.690824 7.992575 H 6.456695 -3.358446 7.009349 H 7.796597 -2.872437 2.356034 71 Coordinates from ORCA-job cmmd E -106.447787945960 C 5.930651 -2.301623 4.553285 C 5.856429 -1.479004 3.513904 C 7.121913 -0.912999 2.949037 C 6.979699 -0.182200 1.625622 C 8.266739 0.581200 1.345730 C 9.312469 -0.513949 1.308681 C 10.520653 -0.307484 0.511017 C 10.590034 -0.553807 -0.947049 C 11.200083 0.775782 -1.401387 C 12.642449 0.956341 -0.907601 C 12.830867 0.529490 0.514838 C 14.064365 0.560855 1.208956 C 15.199550 1.329301 0.578581 C 16.528738 1.298684 1.330755 C 16.438056 0.965135 2.788556 C 17.577946 1.137178 3.560415 C 17.567937 0.828279 4.901787 C 16.437543 0.287184 5.494823 C 16.516949 -0.006523 6.964975 C 15.370370 -0.833418 7.547308 C 14.218171 -1.104998 6.621519 C 13.186532 -1.843166 7.124690 C 12.021967 -2.102421 6.383852 C 10.942683 -2.734215 6.988862 C 9.727982 -2.842280 6.328801 C 8.567130 -3.251395 7.018874 C 7.339259 -3.090091 6.457727 C 7.216110 -2.632608 5.135978 C 8.369272 -2.419415 4.372277 C 9.627019 -2.432639 4.964869 C 10.762867 -1.876100 4.289636 C 10.665198 -1.395790 2.968585 C 9.440484 -1.499121 2.282424 C 8.168275 -2.017816 2.930570 C 11.781658 -0.592120 2.438364 C 11.710597 0.028180 1.158194 C 12.975507 -0.466354 3.141219 C 14.091960 0.223784 2.554204 C 15.280612 0.443279 3.364728 C 15.296172 0.061255 4.722731 C 14.168285 -0.646830 5.291815 C 13.050617 -0.941987 4.493815 C 11.945530 -1.644730 5.037237 H 5.042808 -2.688823 5.033097 H 4.918590 -1.196627 3.061963 H 7.554277 -0.193938 3.670446 H 6.096227 0.455930 1.675160 H 6.847746 -0.888210 0.798739 H 8.427259 1.411807 2.039934 H 8.282442 0.930953 0.308801 H 9.581918 -0.643673 -1.353469 H 11.183852 -1.414111 -1.275315 H 11.191760 0.855594 -2.489408 H 10.570958 1.579433 -1.004573 H 13.265355 0.275462 -1.503979 H 12.980958 1.970405 -1.111026 H 14.855091 2.367024 0.508342 H 15.380530 0.973245 -0.435326 H 17.196769 0.553089 0.881705 H 17.019732 2.266738 1.208413 H 18.472966 1.530564 3.100682 H 18.455133 0.980049 5.500148 H 16.588452 0.952000 7.488482 H 17.462374 -0.526348 7.146398 H 15.755827 -1.801598 7.880985 H 14.973558 -0.339791 8.439218 H 13.246617 -2.227447 8.133269 H 11.030961 -3.071221 8.010809 H 8.672188 -3.639721 8.021526 H 6.447602 -3.297915 7.033081 H 7.819415 -2.903224 2.372093 71 Coordinates from ORCA-job cmmd E 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15.004746 -0.396928 8.454025 H 13.253246 -2.225673 8.142766 H 11.026547 -3.047960 8.030038 H 8.660101 -3.587450 8.049114 H 6.438340 -3.238821 7.054289 H 7.842498 -2.931226 2.388222 71 Coordinates from ORCA-job cmmd E -106.459502235680 C 5.926640 -2.277841 4.560832 C 5.854063 -1.506060 3.482382 C 7.119131 -0.957103 2.900184 C 6.972546 -0.286173 1.544762 C 8.239010 0.506363 1.248121 C 9.328229 -0.547761 1.303889 C 10.529653 -0.330494 0.523144 C 10.587441 -0.486027 -0.951523 C 11.162211 0.879706 -1.341476 C 12.605102 1.071221 -0.846594 C 12.829111 0.531762 0.532317 C 14.069866 0.528267 1.207791 C 15.204427 1.295579 0.576271 C 16.538906 1.241230 1.316820 C 16.448446 0.933496 2.780256 C 17.581133 1.133309 3.555078 C 17.570043 0.838316 4.900582 C 16.447642 0.281678 5.493676 C 16.522282 0.000920 6.966678 C 15.413825 -0.886087 7.533026 C 14.239526 -1.126910 6.626451 C 13.199573 -1.844970 7.140943 C 12.026109 -2.092783 6.407342 C 10.936529 -2.694783 7.023633 C 9.718839 -2.793347 6.365681 C 8.550290 -3.167036 7.064128 C 7.325983 -3.001976 6.495962 C 7.211883 -2.579927 5.160732 C 8.367318 -2.398187 4.395790 C 9.625708 -2.411802 4.993478 C 10.768407 -1.883174 4.311158 C 10.673185 -1.414603 2.982263 C 9.449961 -1.514475 2.296287 C 8.182000 -2.045134 2.939013 C 11.794294 -0.628566 2.445179 C 11.718732 0.001125 1.171528 C 12.991979 -0.505381 3.145090 C 14.107124 0.176063 2.551951 C 15.295291 0.402555 3.358460 C 15.311652 0.032302 4.719853 C 14.185948 -0.673744 5.293947 C 13.065503 -0.967729 4.501783 C 11.953062 -1.654735 5.053838 H 5.038976 -2.649556 5.052926 H 4.918298 -1.262724 3.004040 H 7.543338 -0.201631 3.588732 H 6.067457 0.323038 1.562491 H 6.873062 -1.025122 0.742750 H 8.350726 1.392506 1.877535 H 8.273566 0.777903 0.187847 H 9.578544 -0.586828 -1.352846 H 11.204815 -1.306792 -1.331198 H 11.145714 1.014957 -2.424273 H 10.517359 1.647896 -0.902621 H 13.253693 0.486554 -1.513202 H 12.892656 2.116180 -0.951633 H 14.869607 2.337230 0.517745 H 15.372835 0.947961 -0.443266 H 17.180163 0.467967 0.875275 H 17.056970 2.192062 1.173325 H 18.471641 1.536954 3.095299 H 18.451957 1.011629 5.500957 H 16.534940 0.964164 7.486631 H 17.490673 -0.467734 7.165061 H 15.830310 -1.865174 7.790440 H 15.038587 -0.459484 8.467356 H 13.260417 -2.225428 8.150991 H 11.020555 -3.019430 8.050003 H 8.648433 -3.535617 8.074849 H 6.429527 -3.181543 7.073260 H 7.865269 -2.956533 2.404221 71 Coordinates from ORCA-job cmmd E -106.464973231180 C 5.924529 -2.267573 4.563310 C 5.852404 -1.520349 3.467321 C 7.116933 -0.978280 2.877530 C 6.969239 -0.336893 1.507500 C 8.225178 0.470262 1.203341 C 9.335020 -0.560441 1.301817 C 10.532733 -0.338437 0.528630 C 10.586122 -0.453606 -0.951991 C 11.146726 0.925980 -1.313398 C 12.589542 1.120816 -0.816687 C 12.828279 0.534148 0.540593 C 14.071782 0.515479 1.207802 C 15.206110 1.283003 0.576736 C 16.543549 1.213280 1.310114 C 16.453587 0.918453 2.776178 C 17.582974 1.130411 3.552100 C 17.571074 0.842565 4.899735 C 16.452212 0.279534 5.492980 C 16.522612 0.005980 6.967556 C 15.436664 -0.914507 7.522975 C 14.250158 -1.138041 6.627963 C 13.206229 -1.846022 7.148012 C 12.027861 -2.086668 6.418288 C 10.933391 -2.674081 7.039671 C 9.714323 -2.768077 6.382627 C 8.542345 -3.125927 7.084230 C 7.319739 -2.960144 6.512377 C 7.209729 -2.554870 5.171155 C 8.366230 -2.386481 4.406440 C 9.624812 -2.399639 5.006779 C 10.770424 -1.883705 4.321571 C 10.676148 -1.420102 2.989043 C 9.453881 -1.518782 2.303053 C 8.188541 -2.056184 2.943326 C 11.799322 -0.642390 2.448665 C 11.721942 -0.009219 1.177745 C 12.998881 -0.521005 3.147329 C 14.113611 0.155729 2.551279 C 15.301980 0.384441 3.355557 C 15.318771 0.019387 4.718350 C 14.194074 -0.685608 5.294674 C 13.071907 -0.977864 4.505564 C 11.956114 -1.657314 5.061794 H 5.037096 -2.632504 5.060820 H 4.917565 -1.295808 2.978014 H 7.535577 -0.205451 3.550120 H 6.053921 0.257270 1.509241 H 6.886759 -1.091414 0.718312 H 8.312543 1.379017 1.802348 H 8.269349 0.707535 0.135080 H 9.577538 -0.558740 -1.352749 H 11.212985 -1.256679 -1.352464 H 11.127286 1.084640 -2.393139 H 10.495662 1.678705 -0.857616 H 13.247542 0.579540 -1.510003 H 12.856231 2.175065 -0.877509 H 14.877156 2.327050 0.527663 H 15.367164 0.942618 -0.446668 H 17.168838 0.425147 0.871806 H 17.076920 2.153879 1.155837 H 18.471653 1.537905 3.092098 H 18.450444 1.025794 5.500919 H 16.500572 0.970356 7.485344 H 17.502560 -0.432782 7.176984 H 15.869961 -1.897164 7.736385 H 15.074904 -0.526798 8.479089 H 13.267790 -2.225626 8.158364 H 11.016502 -2.996683 8.066805 H 8.637197 -3.484850 8.098716 H 6.421152 -3.127282 7.090043 H 7.888143 -2.979509 2.419926 71 Coordinates from ORCA-job cmmd E -106.470159434730 C 5.922825 -2.258381 4.565209 C 5.851008 -1.535033 3.452923 C 7.114899 -0.999488 2.855838 C 6.966885 -0.386670 1.472349 C 8.212002 0.435798 1.162381 C 9.341272 -0.570196 1.301172 C 10.534758 -0.343401 0.534142 C 10.580985 -0.418620 -0.951363 C 11.133075 0.971329 -1.285608 C 12.577280 1.162930 -0.789246 C 12.828189 0.536028 0.547928 C 14.073989 0.503025 1.207638 C 15.208359 1.270667 0.577275 C 16.548282 1.186441 1.304137 C 16.458707 0.904025 2.772589 C 17.584862 1.127066 3.549657 C 17.571580 0.846911 4.899536 C 16.455708 0.278638 5.492814 C 16.519783 0.013540 6.969202 C 15.459563 -0.943407 7.511118 C 14.260400 -1.149134 6.628934 C 13.212928 -1.847617 7.154326 C 12.029836 -2.081228 6.428228 C 10.931030 -2.655199 7.054224 C 9.710534 -2.744320 6.398036 C 8.535292 -3.086721 7.102522 C 7.314251 -2.920549 6.527056 C 7.207974 -2.531275 5.180375 C 8.365495 -2.375022 4.416145 C 9.624249 -2.387788 5.018976 C 10.772447 -1.883764 4.331132 C 10.679145 -1.424755 2.995189 C 9.457731 -1.522029 2.309320 C 8.195111 -2.066558 2.947376 C 11.803905 -0.654358 2.451785 C 11.724862 -0.017905 1.183314 C 13.005236 -0.535123 3.149342 C 14.119686 0.137023 2.550642 C 15.308163 0.367841 3.352976 C 15.325061 0.007888 4.717064 C 14.201462 -0.696452 5.295243 C 13.077771 -0.986937 4.508956 C 11.959002 -1.659400 5.069126 H 5.035630 -2.616580 5.067986 H 4.917008 -1.328231 2.954194 H 7.527814 -0.210256 3.512845 H 6.041341 0.191432 1.458039 H 6.902776 -1.155675 0.695682 H 8.274490 1.363842 1.732931 H 8.266589 0.642259 0.088170 H 9.571430 -0.522555 -1.349871 H 11.211525 -1.207159 -1.373446 H 11.110015 1.152352 -2.361939 H 10.479790 1.711360 -0.812922 H 13.238999 0.656030 -1.504539 H 12.831210 2.222042 -0.812627 H 14.885016 2.316890 0.537211 H 15.362878 0.937212 -0.449639 H 17.158323 0.384487 0.869274 H 17.095846 2.117066 1.139564 H 18.472122 1.537483 3.089442 H 18.448305 1.039611 5.501634 H 16.458056 0.977966 7.483959 H 17.511204 -0.391213 7.192427 H 15.911069 -1.927464 7.676323 H 15.113003 -0.598840 8.488919 H 13.275498 -2.227113 8.164677 H 11.011173 -2.968777 8.084430 H 8.626998 -3.436187 8.120579 H 6.413750 -3.076122 7.104933 H 7.911252 -3.001191 2.435187 71 Coordinates from ORCA-job cmmd E -106.474889497920 C 5.921833 -2.252735 4.565854 C 5.850037 -1.552016 3.438816 C 7.113057 -1.022231 2.834831 C 6.965894 -0.435369 1.439552 C 8.199088 0.405626 1.128287 C 9.346449 -0.574721 1.304544 C 10.535005 -0.342743 0.541234 C 10.564737 -0.374723 -0.948937 C 11.121958 1.019134 -1.257334 C 12.572052 1.190508 -0.769227 C 12.830188 0.535783 0.553211 C 14.077857 0.488923 1.206810 C 15.213030 1.255001 0.576260 C 16.554136 1.162458 1.299826 C 16.464340 0.890419 2.770136 C 17.587691 1.122088 3.548442 C 17.572064 0.850553 4.900684 C 16.457806 0.279860 5.493950 C 16.512571 0.025677 6.972554 C 15.481202 -0.969735 7.498642 C 14.269538 -1.158204 6.630065 C 13.219054 -1.847932 7.160555 C 12.031433 -2.074380 6.437825 C 10.928781 -2.635806 7.067973 C 9.707351 -2.721616 6.412112 C 8.529358 -3.051493 7.118509 C 7.309732 -2.886034 6.539384 C 7.206790 -2.511544 5.187906 C 8.365463 -2.365171 4.424529 C 9.624163 -2.376537 5.029959 C 10.774497 -1.882811 4.339836 C 10.682648 -1.428574 3.000691 C 9.461880 -1.524326 2.315034 C 8.201925 -2.077417 2.950711 C 11.808200 -0.663651 2.454584 C 11.727640 -0.023844 1.188110 C 13.011231 -0.547320 3.151103 C 14.125727 0.120519 2.550141 C 15.313923 0.353866 3.351259 C 15.330186 -0.000773 4.716613 C 14.207667 -0.704761 5.296229 C 13.083050 -0.994179 4.512135 C 11.961638 -1.660030 5.076089 H 5.034838 -2.604247 5.073725 H 4.916645 -1.361302 2.932503 H 7.520261 -0.218005 3.477248 H 6.029061 0.123735 1.408793 H 6.924178 -1.216789 0.673951 H 8.234265 1.348874 1.674354 H 8.266227 0.587083 0.050357 H 9.549760 -0.462640 -1.337658 H 11.183932 -1.155761 -1.399852 H 11.092448 1.222971 -2.329642 H 10.476828 1.752754 -0.764314 H 13.224320 0.695476 -1.501356 H 12.832812 2.248320 -0.770964 H 14.893652 2.302576 0.539550 H 15.364072 0.923730 -0.452091 H 17.154096 0.350705 0.869019 H 17.110975 2.086035 1.126947 H 18.474401 1.533464 3.087967 H 18.446242 1.051336 5.503845 H 16.406093 0.989015 7.482321 H 17.514685 -0.340823 7.213225 H 15.952010 -1.952288 7.612978 H 15.151216 -0.671355 8.496943 H 13.282794 -2.227721 8.170731 H 11.008201 -2.947769 8.098763 H 8.618145 -3.391857 8.139892 H 6.407620 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-2.368616 5.038119 C 10.776953 -1.882201 4.346577 C 10.686712 -1.431763 3.004533 C 9.465816 -1.525197 2.319302 C 8.208882 -2.088867 2.952547 C 11.811524 -0.668991 2.456930 C 11.729767 -0.025987 1.191589 C 13.016132 -0.556093 3.152904 C 14.130674 0.108202 2.550512 C 15.317839 0.345071 3.351185 C 15.332809 -0.004416 4.717876 C 14.211652 -0.708667 5.298205 C 13.087146 -0.998559 4.515186 C 11.963949 -1.659846 5.081999 H 5.035200 -2.598303 5.077925 H 4.916224 -1.393725 2.914781 H 7.513159 -0.229407 3.446535 H 6.016836 0.057682 1.365257 H 6.950898 -1.269408 0.654226 H 8.192643 1.336208 1.635646 H 8.266300 0.551352 0.026970 H 9.509105 -0.370561 -1.312580 H 11.120807 -1.101850 -1.432274 H 11.076622 1.297840 -2.297176 H 10.495687 1.805746 -0.710517 H 13.200252 0.674918 -1.504933 H 12.876274 2.242548 -0.770543 H 14.900120 2.281098 0.526075 H 15.373434 0.894566 -0.453565 H 17.162436 0.335559 0.871458 H 17.114675 2.071874 1.122754 H 18.478904 1.523371 3.087450 H 18.445977 1.055711 5.506631 H 16.354416 1.002473 7.480912 H 17.512395 -0.290167 7.236016 H 15.985859 -1.965612 7.561108 H 15.181848 -0.727603 8.502703 H 13.289143 -2.227987 8.176118 H 11.004680 -2.924239 8.112436 H 8.612283 -3.359615 8.153880 H 6.403984 -3.000814 7.125675 H 7.961874 -3.044213 2.460574 71 Coordinates from ORCA-job cmmd E -106.484838879120 C 5.919898 -2.256785 4.565959 C 5.845330 -1.597913 3.413215 C 7.104551 -1.073309 2.797016 C 6.960246 -0.532172 1.382692 C 8.162978 0.359169 1.079715 C 9.353322 -0.559849 1.318276 C 10.525594 -0.317387 0.559273 C 10.508248 -0.253372 -0.938785 C 11.120321 1.127235 -1.202247 C 12.592269 1.192761 -0.761114 C 12.840425 0.528467 0.558726 C 14.085880 0.458915 1.205653 C 15.223834 1.212163 0.566474 C 16.562407 1.140202 1.297668 C 16.473344 0.869662 2.768272 C 17.596662 1.099430 3.544869 C 17.578785 0.841053 4.901232 C 16.462201 0.282589 5.498468 C 16.501005 0.048787 6.980801 C 15.513004 -0.998225 7.484586 C 14.283875 -1.166889 6.637013 C 13.230505 -1.845775 7.173725 C 12.034842 -2.060664 6.455696 C 10.927594 -2.606141 7.089757 C 9.704077 -2.686169 6.434427 C 8.521578 -3.000508 7.141658 C 7.303906 -2.838477 6.556487 C 7.205984 -2.486756 5.197839 C 8.366209 -2.350078 4.437760 C 9.625990 -2.355965 5.048331 C 10.778297 -1.875740 4.356903 C 10.687748 -1.425791 3.010684 C 9.466083 -1.516962 2.325544 C 8.216788 -2.097705 2.956139 C 11.811593 -0.666905 2.462601 C 11.729748 -0.024019 1.197112 C 13.018952 -0.558148 3.158940 C 14.132844 0.099926 2.554879 C 15.319676 0.338975 3.352385 C 15.335032 -0.006106 4.720810 C 14.215809 -0.709170 5.302167 C 13.090307 -0.997759 4.521281 C 11.965212 -1.655277 5.090736 H 5.034758 -2.599716 5.082972 H 4.912034 -1.439613 2.895341 H 7.495073 -0.241097 3.414146 H 5.997170 -0.022127 1.318076 H 6.976707 -1.331897 0.635827 H 8.137041 1.318846 1.592656 H 8.250271 0.515811 0.001119 H 9.477205 -0.270463 -1.294193 H 11.063130 -1.038407 -1.457930 H 11.071090 1.383210 -2.263369 H 10.529131 1.865996 -0.653840 H 13.174585 0.634185 -1.507434 H 12.941156 2.224688 -0.785340 H 14.901601 2.257441 0.501662 H 15.381230 0.856440 -0.453398 H 17.175251 0.336009 0.871013 H 17.106282 2.071441 1.123881 H 18.485689 1.503027 3.081662 H 18.453689 1.044187 5.502560 H 16.326672 1.007820 7.480773 H 17.514875 -0.261491 7.249169 H 16.012242 -1.973070 7.530453 H 15.207257 -0.759458 8.505964 H 13.296527 -2.228297 8.182760 H 11.005575 -2.916672 8.121282 H 8.605632 -3.329717 8.167089 H 6.399249 -2.972442 7.133191 H 7.994621 -3.063462 2.473685 71 Coordinates from ORCA-job cmmd E -106.492858528740 C 5.915151 -2.260022 4.567049 C 5.838229 -1.632534 3.395948 C 7.093818 -1.105790 2.773662 C 6.951791 -0.604482 1.344355 C 8.131370 0.317077 1.036973 C 9.356874 -0.547612 1.318434 C 10.516995 -0.300341 0.567223 C 10.498250 -0.187416 -0.933005 C 11.123824 1.192728 -1.166669 C 12.601344 1.209601 -0.746794 C 12.842423 0.531091 0.568055 C 14.083871 0.451142 1.209035 C 15.223188 1.194485 0.562366 C 16.561897 1.133267 1.294421 C 16.477406 0.856254 2.764250 C 17.603500 1.079014 3.536218 C 17.589320 0.822394 4.894363 C 16.472159 0.273544 5.496678 C 16.509104 0.044311 6.979778 C 15.533452 -1.016689 7.477712 C 14.295004 -1.174951 6.641848 C 13.239372 -1.846356 7.181909 C 12.037237 -2.051916 6.468015 C 10.926284 -2.586561 7.104350 C 9.699848 -2.658321 6.450909 C 8.513694 -2.961155 7.158568 C 7.297236 -2.802185 6.568971 C 7.203143 -2.464386 5.205604 C 8.363648 -2.331067 4.449768 C 9.624825 -2.333868 5.063791 C 10.777892 -1.862446 4.372596 C 10.684983 -1.410339 3.021131 C 9.463697 -1.500449 2.336413 C 8.226867 -2.102342 2.964070 C 11.809274 -0.660869 2.471745 C 11.727732 -0.021334 1.205844 C 13.020474 -0.556472 3.168607 C 14.133687 0.091575 2.561768 C 15.322271 0.328885 3.352410 C 15.340523 -0.013505 4.722417 C 14.222334 -0.712128 5.306097 C 13.093295 -0.994511 4.530009 C 11.965552 -1.647587 5.102760 H 5.032552 -2.601844 5.088941 H 4.905791 -1.503210 2.868309 H 7.464596 -0.250815 3.371573 H 5.974162 -0.126357 1.255547 H 7.004132 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-0.126175 -0.927827 C 11.125492 1.258184 -1.129035 C 12.605690 1.239044 -0.725569 C 12.841537 0.539893 0.580808 C 14.079509 0.451118 1.214665 C 15.220832 1.183597 0.560498 C 16.561192 1.126789 1.290139 C 16.482824 0.840317 2.758723 C 17.612732 1.054430 3.525197 C 17.603832 0.796907 4.884625 C 16.486463 0.257092 5.492161 C 16.522720 0.030389 6.975623 C 15.556303 -1.041670 7.468021 C 14.307259 -1.184944 6.645564 C 13.247541 -1.844451 7.190620 C 12.037432 -2.035904 6.482716 C 10.921413 -2.554612 7.122977 C 9.692450 -2.618989 6.471410 C 8.502625 -2.911297 7.178833 C 7.287784 -2.758707 6.583387 C 7.198209 -2.437732 5.214509 C 8.359248 -2.306337 4.464153 C 9.621248 -2.303659 5.082599 C 10.774984 -1.841650 4.391252 C 10.679066 -1.387347 3.034307 C 9.459716 -1.479282 2.349817 C 8.237345 -2.103744 2.974653 C 11.805295 -0.650267 2.482522 C 11.724205 -0.016477 1.216045 C 13.020693 -0.550430 3.179563 C 14.134239 0.085542 2.569372 C 15.326587 0.316529 3.351441 C 15.349111 -0.025546 4.722255 C 14.230073 -0.716413 5.309231 C 13.095485 -0.988174 4.539579 C 11.964197 -1.634533 5.116609 H 5.029205 -2.607233 5.094054 H 4.899201 -1.576637 2.839350 H 7.426433 -0.260525 3.324616 H 5.952982 -0.243700 1.187263 H 7.033489 -1.519809 0.599685 H 7.990711 1.246173 1.437751 H 8.192029 0.372114 -0.095049 H 9.475439 -0.128762 -1.304098 H 11.054688 -0.890065 -1.473703 H 11.061035 1.583395 -2.170966 H 10.567458 1.972614 -0.519112 H 13.138262 0.657515 -1.492449 H 13.016287 2.248648 -0.745516 H 14.902150 2.227451 0.464640 H 15.373535 0.800232 -0.451166 H 17.188268 0.340218 0.852363 H 17.087159 2.070542 1.126824 H 18.503099 1.448341 3.055499 H 18.487281 0.991995 5.476208 H 16.315039 0.983113 7.475410 H 17.541363 -0.254699 7.252636 H 16.065237 -2.012933 7.465276 H 15.275229 -0.836623 8.503386 H 13.315040 -2.231772 8.197957 H 10.997113 -2.866068 8.154838 H 8.579816 -3.224507 8.209849 H 6.377955 -2.882429 7.153839 H 8.082311 -3.094848 2.519508 71 Coordinates from ORCA-job cmmd E -106.508350000190 C 5.902508 -2.270304 4.567976 C 5.822579 -1.715320 3.358858 C 7.068749 -1.177522 2.725723 C 6.939173 -0.775394 1.264129 C 8.066287 0.202538 0.932620 C 9.358829 -0.526057 1.310857 C 10.498108 -0.266946 0.577489 C 10.501841 -0.068083 -0.922695 C 11.125597 1.322081 -1.090252 C 12.607267 1.274166 -0.701465 C 12.838860 0.552112 0.594685 C 14.074043 0.456164 1.221227 C 15.217386 1.178343 0.560406 C 16.560009 1.123057 1.286323 C 16.488208 0.824150 2.753014 C 17.622291 1.028706 3.513973 C 17.619204 0.768169 4.874155 C 16.501790 0.236280 5.486343 C 16.537472 0.010536 6.969878 C 15.579549 -1.072128 7.455533 C 14.319401 -1.197384 6.647463 C 13.254910 -1.842978 7.198368 C 12.037138 -2.020068 6.496488 C 10.916348 -2.522466 7.141303 C 9.684541 -2.577721 6.491893 C 8.490770 -2.856273 7.199842 C 7.277629 -2.711341 6.598153 C 7.192628 -2.409206 5.223509 C 8.354279 -2.279709 4.478655 C 9.616852 -2.271479 5.101504 C 10.771293 -1.819627 4.409340 C 10.672321 -1.363668 3.046972 C 9.455536 -1.458392 2.362801 C 8.247698 -2.103888 2.985947 C 11.800755 -0.638735 2.492549 C 11.719785 -0.011243 1.225497 C 13.020065 -0.543067 3.189763 C 14.134388 0.081063 2.576534 C 15.331279 0.303355 3.349916 C 15.358598 -0.040468 4.720805 C 14.237878 -0.722662 5.311053 C 13.097034 -0.981556 4.548272 C 11.962131 -1.620551 5.129786 H 5.025894 -2.612091 5.099300 H 4.894075 -1.650867 2.812319 H 7.387072 -0.271258 3.276015 H 5.937189 -0.365789 1.118869 H 7.064976 -1.625639 0.588271 H 7.917965 1.195759 1.345825 H 8.164571 0.278282 -0.150253 H 9.486848 -0.074139 -1.318546 H 11.073434 -0.816816 -1.473021 H 11.053660 1.681884 -2.120521 H 10.576607 2.017656 -0.451794 H 13.125832 0.695965 -1.480753 H 13.035459 2.276900 -0.709805 H 14.903413 2.222527 0.454192 H 15.363770 0.785083 -0.448895 H 17.191811 0.346046 0.838967 H 17.079081 2.072303 1.131746 H 18.512816 1.419026 3.041268 H 18.507225 0.958042 5.460628 H 16.316386 0.959815 7.470514 H 17.557797 -0.264591 7.250331 H 16.089368 -2.042484 7.425610 H 15.313232 -0.886459 8.498354 H 13.322611 -2.232101 8.205125 H 10.987435 -2.818969 8.178069 H 8.564295 -3.157792 8.234614 H 6.364972 -2.829386 7.165090 H 8.127889 -3.106908 2.546693 71 Coordinates from ORCA-job cmmd E -106.515096469700 C 5.896065 -2.276277 4.568881 C 5.815710 -1.758730 3.342424 C 7.056353 -1.214152 2.703688 C 6.936732 -0.866093 1.227649 C 8.037249 0.135771 0.877827 C 9.357006 -0.517083 1.304512 C 10.488538 -0.250511 0.579561 C 10.506698 -0.012362 -0.918203 C 11.126219 1.382976 -1.053537 C 12.608488 1.309956 -0.677935 C 12.835163 0.567541 0.609054 C 14.068185 0.466561 1.229052 C 15.213750 1.178323 0.562031 C 16.558913 1.122625 1.283584 C 16.493864 0.808496 2.747662 C 17.632684 1.001594 3.502943 C 17.635728 0.736203 4.863358 C 16.518005 0.212284 5.479834 C 16.552974 -0.013802 6.963219 C 15.602619 -1.106445 7.440862 C 14.330980 -1.210421 6.648253 C 13.260811 -1.839374 7.205927 C 12.034916 -1.998636 6.511016 C 10.908954 -2.482010 7.161129 C 9.674997 -2.530011 6.513601 C 8.477761 -2.797556 7.221269 C 7.266455 -2.662593 6.613054 C 7.185999 -2.380210 5.232792 C 8.348463 -2.250916 4.493579 C 9.611001 -2.234941 5.121193 C 10.766052 -1.792985 4.427799 C 10.664311 -1.336624 3.059978 C 9.450624 -1.435988 2.375665 C 8.257313 -2.101730 2.998260 C 11.795389 -0.623958 2.502450 C 11.714586 -0.004086 1.234337 C 13.018455 -0.532627 3.199754 C 14.134143 0.079704 2.583782 C 15.336271 0.290947 3.348479 C 15.368690 -0.056560 4.718742 C 14.245481 -0.729024 5.312239 C 13.097746 -0.972865 4.556619 C 11.958921 -1.602732 5.143177 H 5.022495 -2.618534 5.104611 H 4.889885 -1.725943 2.788406 H 7.345553 -0.282837 3.227197 H 5.925754 -0.491292 1.052762 H 7.097930 -1.734491 0.583531 H 7.847538 1.138186 1.248565 H 8.139291 0.174349 -0.206035 H 9.500558 -0.021807 -1.334678 H 11.095088 -0.746293 -1.470338 H 11.047168 1.774926 -2.071649 H 10.585037 2.059567 -0.389196 H 13.115824 0.736425 -1.468231 H 13.051631 2.306513 -0.674712 H 14.905654 2.223212 0.446983 H 15.352531 0.776275 -0.445341 H 17.195174 0.356323 0.824841 H 17.071352 2.077408 1.140095 H 18.523398 1.388347 3.027411 H 18.528475 0.919563 5.444739 H 16.319251 0.931823 7.465077 H 17.574625 -0.279785 7.247305 H 16.111293 -2.076041 7.381348 H 15.352484 -0.942426 8.491250 H 13.328199 -2.229825 8.212295 H 10.981260 -2.787196 8.195436 H 8.547759 -3.086121 8.259981 H 6.351064 -2.775934 7.176359 H 8.173156 -3.115582 2.575828 71 Coordinates from ORCA-job cmmd E -106.521192961930 C 5.890338 -2.280082 4.570563 C 5.810379 -1.799667 3.328295 C 7.045505 -1.249581 2.683274 C 6.937827 -0.957208 1.194571 C 8.013573 0.063608 0.822894 C 9.354805 -0.511416 1.296399 C 10.479539 -0.235982 0.578996 C 10.510523 0.041349 -0.913714 C 11.126312 1.440872 -1.017176 C 12.608815 1.345763 -0.654710 C 12.830806 0.584162 0.623226 C 14.062183 0.479930 1.237307 C 15.209699 1.182505 0.565098 C 16.557333 1.126056 1.282380 C 16.498807 0.794414 2.743113 C 17.642201 0.975711 3.493116 C 17.651257 0.703931 4.853307 C 16.533322 0.186709 5.473226 C 16.566734 -0.040888 6.956284 C 15.625202 -1.145286 7.423303 C 14.341939 -1.225939 6.647270 C 13.266066 -1.837401 7.212080 C 12.032738 -1.979114 6.523857 C 10.902167 -2.444044 7.179344 C 9.665823 -2.483203 6.533938 C 8.465093 -2.737173 7.241959 C 7.255560 -2.612330 6.627515 C 7.179425 -2.350304 5.241935 C 8.342706 -2.221470 4.507883 C 9.604974 -2.198412 5.139802 C 10.760803 -1.767007 4.444630 C 10.656733 -1.311256 3.071528 C 9.446157 -1.415343 2.387047 C 8.266300 -2.098394 3.010618 C 11.790145 -0.609792 2.510893 C 11.709175 0.002397 1.241467 C 13.016444 -0.522226 3.208464 C 14.133544 0.079540 2.590424 C 15.340888 0.278934 3.347005 C 15.378406 -0.073900 4.716047 C 14.252664 -0.737179 5.312234 C 13.098099 -0.965000 4.563637 C 11.955612 -1.585497 5.155229 H 5.019551 -2.621949 5.110789 H 4.887409 -1.796250 2.768426 H 7.305824 -0.294754 3.178374 H 5.920447 -0.615761 0.990128 H 7.131568 -1.843557 0.585153 H 7.784758 1.073417 1.147581 H 8.120465 0.060430 -0.260814 H 9.512776 0.031313 -1.348779 H 11.113929 -0.678250 -1.468114 H 11.039757 1.863715 -2.022311 H 10.592716 2.098085 -0.328217 H 13.106801 0.778383 -1.455458 H 13.064423 2.336882 -0.639664 H 14.907331 2.228131 0.442751 H 15.340788 0.773071 -0.440730 H 17.198712 0.372080 0.811143 H 17.062533 2.086788 1.152189 H 18.532918 1.359904 3.015308 H 18.548323 0.880687 5.430070 H 16.318207 0.900174 7.459680 H 17.589698 -0.296130 7.245156 H 16.132526 -2.112973 7.330289 H 15.392408 -1.007152 8.481336 H 13.333098 -2.229286 8.217993 H 10.970397 -2.733343 8.218609 H 8.531698 -3.011739 8.284693 H 6.337605 -2.720565 7.187496 H 8.215401 -3.121651 2.605761 71 Coordinates from ORCA-job cmmd E -106.526774371790 C 5.885021 -2.283152 4.573065 C 5.805996 -1.838695 3.316852 C 7.035276 -1.283259 2.665048 C 6.941321 -1.047823 1.165820 C 7.994252 -0.012875 0.768322 C 9.351625 -0.507928 1.286735 C 10.471401 -0.222814 0.576680 C 10.513154 0.092838 -0.909738 C 11.126992 1.494765 -0.983475 C 12.609348 1.379347 -0.633615 C 12.826204 0.602168 0.637059 C 14.056426 0.496795 1.246351 C 15.205936 1.190667 0.569603 C 16.555911 1.132900 1.282833 C 16.503601 0.781994 2.739527 C 17.651560 0.950589 3.484513 C 17.666404 0.671152 4.844055 C 16.548098 0.160112 5.466749 C 16.578976 -0.070045 6.949329 C 15.647046 -1.187434 7.403202 C 14.352059 -1.242389 6.645096 C 13.270121 -1.834468 7.217662 C 12.029311 -1.955850 6.536797 C 10.894017 -2.400535 7.197976 C 9.655906 -2.432476 6.554427 C 8.452206 -2.675692 7.262108 C 7.244488 -2.562298 6.641623 C 7.172470 -2.320362 5.251230 C 8.336667 -2.190695 4.522109 C 9.598144 -2.159262 5.158304 C 10.754758 -1.738230 4.461042 C 10.648953 -1.284557 3.082790 C 9.441635 -1.394497 2.397675 C 8.274259 -2.092752 3.023469 C 11.784762 -0.594112 2.518704 C 11.703675 0.009503 1.247384 C 13.013928 -0.510129 3.216576 C 14.132751 0.081751 2.596928 C 15.345402 0.268178 3.345824 C 15.387907 -0.091481 4.713069 C 14.259394 -0.745622 5.311569 C 13.097921 -0.956168 4.569955 C 11.951744 -1.565999 5.166957 H 5.016855 -2.624649 5.117488 H 4.885898 -1.862587 2.752624 H 7.266364 -0.306409 3.130265 H 5.919833 -0.738530 0.932150 H 7.164801 -1.951910 0.594099 H 7.728573 1.002618 1.042908 H 8.107000 -0.062373 -0.313532 H 9.522801 0.085742 -1.360458 H 11.128577 -0.613862 -1.467382 H 11.033107 1.945686 -1.975648 H 10.601359 2.133969 -0.272165 H 13.099009 0.817243 -1.443170 H 13.076338 2.365229 -0.608342 H 14.909598 2.237123 0.440753 H 15.329259 0.774556 -0.434817 H 17.202627 0.392349 0.798408 H 17.053704 2.099586 1.167659 H 18.542315 1.332582 3.004857 H 18.567536 0.840833 5.416573 H 16.313773 0.865559 7.454481 H 17.603052 -0.313371 7.244190 H 16.152353 -2.151907 7.272987 H 15.432848 -1.079050 8.468576 H 13.336471 -2.227637 8.223169 H 10.962803 -2.694913 8.235873 H 8.515632 -2.935874 8.308738 H 6.324188 -2.666536 7.198377 H 8.254991 -3.124139 2.636550 71 Coordinates from ORCA-job cmmd E -106.531869748900 C 5.880611 -2.283266 4.576216 C 5.803015 -1.872784 3.307947 C 7.026754 -1.313795 2.648710 C 6.947549 -1.135324 1.141223 C 7.981463 -0.092500 0.715294 C 9.349081 -0.508438 1.275650 C 10.464625 -0.212635 0.572280 C 10.513248 0.141511 -0.905561 C 11.127067 1.544247 -0.950952 C 12.609233 1.410797 -0.613882 C 12.821596 0.619832 0.650113 C 14.051032 0.515025 1.255459 C 15.202250 1.201701 0.575233 C 16.554280 1.142778 1.284976 C 16.507652 0.771838 2.737111 C 17.659584 0.928407 3.477819 C 17.679672 0.640484 4.836393 C 16.561161 0.133930 5.460835 C 16.588121 -0.099807 6.942802 C 15.668011 -1.232777 7.380212 C 14.361456 -1.261067 6.641303 C 13.273809 -1.833537 7.221804 C 12.026270 -1.935078 6.547980 C 10.886824 -2.360477 7.214601 C 9.646831 -2.384108 6.573004 C 8.440286 -2.615078 7.280735 C 7.234257 -2.512718 6.654763 C 7.166000 -2.290291 5.260111 C 8.331077 -2.160022 4.535310 C 9.591576 -2.121299 5.175204 C 10.749186 -1.711054 4.475565 C 10.642300 -1.260496 3.092531 C 9.438033 -1.375915 2.406687 C 8.281286 -2.085792 3.035852 C 11.780050 -0.580082 2.525018 C 11.698609 0.015101 1.251500 C 13.011474 -0.498875 3.223363 C 14.131926 0.084592 2.602732 C 15.349462 0.258225 3.344765 C 15.396619 -0.109332 4.709777 C 14.265647 -0.755622 5.309858 C 13.097681 -0.948688 4.574916 C 11.948192 -1.547884 5.177230 H 5.014642 -2.623437 5.124749 H 4.885512 -1.920578 2.740877 H 7.230093 -0.317074 3.083131 H 5.924337 -0.855172 0.879460 H 7.196164 -2.056700 0.609086 H 7.682868 0.926750 0.936823 H 8.101917 -0.191939 -0.362455 H 9.528213 0.141419 -1.367115 H 11.136444 -0.553378 -1.469301 H 11.025529 2.021242 -1.930008 H 10.609918 2.166261 -0.218696 H 13.091700 0.854424 -1.431570 H 13.085675 2.392104 -0.578847 H 14.911395 2.248922 0.441071 H 15.318453 0.780114 -0.428037 H 17.206706 0.416483 0.787398 H 17.044366 2.115344 1.185886 H 18.550225 1.309389 2.997028 H 18.584179 0.803773 5.405401 H 16.302704 0.828858 7.449847 H 17.613194 -0.328639 7.245400 H 16.171881 -2.191564 7.208690 H 15.473309 -1.158855 8.452222 H 13.339560 -2.228245 8.226774 H 10.952531 -2.640957 8.256619 H 8.500741 -2.860807 8.331048 H 6.311864 -2.612973 7.208676 H 8.289713 -3.123996 2.666755 71 Coordinates from ORCA-job cmmd E -106.536595163640 C 5.876880 -2.281793 4.579865 C 5.800925 -1.902695 3.301478 C 7.019137 -1.340913 2.634380 C 6.955430 -1.219156 1.120967 C 7.974152 -0.174307 0.664184 C 9.346790 -0.511854 1.263584 C 10.459343 -0.204743 0.566674 C 10.511187 0.187024 -0.901498 C 11.127142 1.588816 -0.921333 C 12.609021 1.439056 -0.596555 C 12.817160 0.637460 0.662412 C 14.046142 0.535089 1.264904 C 15.199027 1.215436 0.581957 C 16.552909 1.154779 1.288600 C 16.511445 0.763760 2.735827 C 17.666905 0.908627 3.472860 C 17.691676 0.611648 4.830200 C 16.572962 0.108468 5.455558 C 16.594727 -0.129880 6.936776 C 15.687905 -1.280069 7.354792 C 14.370017 -1.280687 6.636413 C 13.276758 -1.832511 7.225239 C 12.022740 -1.912493 6.558843 C 10.879225 -2.317867 7.230828 C 9.637824 -2.334475 6.590910 C 8.428882 -2.555738 7.298150 C 7.224517 -2.464944 6.667083 C 7.159710 -2.260822 5.268799 C 8.325691 -2.128955 4.547952 C 9.584850 -2.082530 5.191345 C 10.743527 -1.682834 4.489268 C 10.636241 -1.236629 3.101803 C 9.434987 -1.357960 2.414859 C 8.287200 -2.076733 3.048098 C 11.775787 -0.565978 2.530630 C 11.694020 0.020307 1.254446 C 13.009017 -0.487069 3.229454 C 14.131196 0.088901 2.608211 C 15.353336 0.249585 3.344015 C 15.404767 -0.126757 4.706406 C 14.271460 -0.766002 5.307540 C 13.097262 -0.941126 4.579098 C 11.944630 -1.528967 5.186920 H 5.012801 -2.620524 5.132090 H 4.885629 -1.971347 2.732848 H 7.195561 -0.326274 3.037249 H 5.932469 -0.965331 0.832321 H 7.224706 -2.157398 0.630146 H 7.646339 0.846761 0.829634 H 8.104171 -0.326607 -0.406722 H 9.529204 0.197221 -1.368906 H 11.138049 -0.497449 -1.473977 H 11.018120 2.088717 -1.887929 H 10.619024 2.195674 -0.170336 H 13.085234 0.887732 -1.421073 H 13.093587 2.416265 -0.553045 H 14.913679 2.263510 0.443488 H 15.308451 0.789317 -0.420392 H 17.210615 0.442664 0.778196 H 17.035819 2.132612 1.205941 H 18.557442 1.289252 2.991516 H 18.599026 0.768961 5.396308 H 16.286431 0.790437 7.445746 H 17.620416 -0.342489 7.248649 H 16.190317 -2.230604 7.138681 H 15.513530 -1.244404 8.432206 H 13.341776 -2.228781 8.229646 H 10.944757 -2.599479 8.272611 H 8.486567 -2.787361 8.351846 H 6.300297 -2.562374 7.218367 H 8.320162 -3.120682 2.696349 71 Coordinates from ORCA-job cmmd E -106.541014807160 C 5.873994 -2.277631 4.583702 C 5.799741 -1.926892 3.296959 C 7.012783 -1.363829 2.621563 C 6.964600 -1.297871 1.104402 C 7.973004 -0.257352 0.615617 C 9.345681 -0.518811 1.250781 C 10.455690 -0.199687 0.559907 C 10.506715 0.228727 -0.897058 C 11.126515 1.628256 -0.893987 C 12.608153 1.464520 -0.580877 C 12.812902 0.654150 0.673914 C 14.041600 0.555872 1.274391 C 15.195876 1.231335 0.589656 C 16.551439 1.168359 1.293500 C 16.514629 0.758032 2.735714 C 17.672899 0.892469 3.469880 C 17.701748 0.586098 4.825798 C 16.583083 0.084482 5.451133 C 16.598515 -0.159737 6.931423 C 15.706808 -1.328884 7.327061 C 14.378006 -1.302008 6.630308 C 13.279683 -1.833328 7.227540 C 12.019831 -1.892281 6.568346 C 10.872722 -2.278836 7.245191 C 9.629861 -2.287804 6.606949 C 8.418700 -2.499030 7.313813 C 7.215860 -2.419229 6.678213 C 7.154095 -2.231985 5.276888 C 8.320913 -2.098348 4.559477 C 9.578631 -2.045385 5.205916 C 10.738572 -1.656274 4.501468 C 10.631493 -1.215107 3.110088 C 9.432996 -1.341722 2.421895 C 8.292104 -2.066105 3.059579 C 11.772364 -0.553468 2.535320 C 11.690106 0.023995 1.256191 C 13.006880 -0.476046 3.234676 C 14.130600 0.093691 2.613205 C 15.356827 0.241984 3.343522 C 15.412136 -0.143757 4.703014 C 14.276964 -0.777480 5.304502 C 13.096992 -0.934779 4.582311 C 11.941618 -1.511500 5.195518 H 5.011378 -2.614360 5.139300 H 4.886040 -2.012713 2.727950 H 7.163988 -0.333397 2.992524 H 5.943683 -1.066387 0.790437 H 7.248969 -2.252552 0.655764 H 7.620537 0.763495 0.723082 H 8.114633 -0.463948 -0.445436 H 9.525246 0.251477 -1.364932 H 11.133311 -0.446322 -1.481078 H 11.010088 2.148149 -1.848920 H 10.627651 2.221757 -0.126245 H 13.079614 0.918691 -1.411431 H 13.098748 2.438527 -0.529107 H 14.915699 2.280358 0.448436 H 15.298984 0.802142 -0.412225 H 17.213709 0.469778 0.770946 H 17.028017 2.150660 1.226937 H 18.563214 1.273847 2.988671 H 18.611252 0.738491 5.389732 H 16.264567 0.750532 7.442369 H 17.624355 -0.354294 7.254016 H 16.208215 -2.267999 7.063745 H 15.553182 -1.334845 8.408148 H 13.344136 -2.231495 8.231222 H 10.936012 -2.549461 8.290071 H 8.473806 -2.717229 8.370540 H 6.290075 -2.514344 7.227217 H 8.345252 -3.114874 2.724260 71 Coordinates from ORCA-job cmmd E -106.545247563370 C 5.871817 -2.272037 4.587614 C 5.799065 -1.946226 3.294201 C 7.006940 -1.382412 2.610152 C 6.974111 -1.371608 1.091314 C 7.977066 -0.341569 0.569590 C 9.345385 -0.528331 1.237570 C 10.453578 -0.196480 0.552617 C 10.500443 0.266453 -0.892591 C 11.125820 1.662435 -0.870632 C 12.607129 1.486485 -0.567679 C 12.808745 0.670499 0.684866 C 14.037233 0.578363 1.284377 C 15.192748 1.249916 0.598533 C 16.549991 1.183120 1.299468 C 16.517466 0.754564 2.736706 C 17.678048 0.879295 3.468559 C 17.710555 0.563098 4.822842 C 16.592125 0.061736 5.447476 C 16.600599 -0.189890 6.926600 C 15.724586 -1.378373 7.297680 C 14.385406 -1.324202 6.623432 C 13.282368 -1.834577 7.229269 C 12.017000 -1.871496 6.577569 C 10.866463 -2.239416 7.258877 C 9.622419 -2.241609 6.622115 C 8.409393 -2.445311 7.328119 C 7.208024 -2.376715 6.688387 C 7.148931 -2.204380 5.284628 C 8.316531 -2.067607 4.570356 C 9.572588 -2.008222 5.219689 C 10.733885 -1.629195 4.513142 C 10.627577 -1.193752 3.118361 C 9.431743 -1.325584 2.428556 C 8.295907 -2.053037 3.070634 C 11.769457 -0.540847 2.539920 C 11.686676 0.027242 1.257400 C 13.004896 -0.464356 3.239725 C 14.130075 0.099942 2.618200 C 15.360063 0.235898 3.343497 C 15.418973 -0.159940 4.699809 C 14.282253 -0.789195 5.301140 C 13.096741 -0.928366 4.585144 C 11.938897 -1.493725 5.203809 H 5.010378 -2.606977 5.146025 H 4.886246 -2.045792 2.725860 H 7.133676 -0.337992 2.948720 H 5.956768 -1.158491 0.753304 H 7.267974 -2.342531 0.685881 H 7.604111 0.676971 0.617183 H 8.132022 -0.603075 -0.478448 H 9.517164 0.302766 -1.355961 H 11.123329 -0.400474 -1.490068 H 11.002615 2.198368 -1.815583 H 10.636320 2.245589 -0.088907 H 13.075351 0.945471 -1.402757 H 13.102215 2.458009 -0.508595 H 14.917965 2.300172 0.456283 H 15.289460 0.819161 -0.403444 H 17.215363 0.496688 0.765340 H 17.021892 2.168716 1.248227 H 18.568126 1.262091 2.988013 H 18.621762 0.711203 5.385100 H 16.239763 0.708923 7.439611 H 17.625941 -0.365959 7.260723 H 16.224666 -2.303248 6.985927 H 15.591805 -1.427805 8.380342 H 13.346263 -2.234821 8.232137 H 10.929145 -2.509132 8.304072 H 8.462072 -2.651008 8.387516 H 6.280944 -2.471021 7.235309 H 8.365640 -3.105904 2.750549 71 Coordinates from ORCA-job cmmd E -106.549387092090 C 5.870415 -2.264932 4.591406 C 5.798687 -1.959823 3.292957 C 7.001407 -1.395812 2.599867 C 6.983100 -1.439432 1.081265 C 7.986263 -0.426580 0.526444 C 9.346185 -0.540409 1.224082 C 10.452900 -0.194762 0.544944 C 10.492522 0.299771 -0.888081 C 11.125380 1.691052 -0.852063 C 12.606177 1.504286 -0.557240 C 12.804568 0.686259 0.695417 C 14.032665 0.602720 1.295075 C 15.189093 1.271588 0.608804 C 16.548096 1.199331 1.306496 C 16.519641 0.753822 2.738903 C 17.682064 0.869647 3.468868 C 17.718031 0.542958 4.821249 C 16.600206 0.040325 5.444627 C 16.601856 -0.220700 6.922240 C 15.741187 -1.427920 7.267465 C 14.392404 -1.347503 6.615937 C 13.285258 -1.837390 7.230271 C 12.014877 -1.852750 6.586010 C 10.861360 -2.203848 7.271024 C 9.616061 -2.198876 6.635788 C 8.401439 -2.396363 7.340794 C 7.201398 -2.338711 6.697427 C 7.144486 -2.178635 5.291853 C 8.312696 -2.037072 4.580372 C 9.567017 -1.972318 5.232350 C 10.729800 -1.602644 4.524173 C 10.624724 -1.173043 3.126668 C 9.431339 -1.309373 2.434900 C 8.298528 -2.037188 3.080960 C 11.767041 -0.528255 2.544732 C 11.683583 0.029841 1.258320 C 13.003053 -0.451943 3.244932 C 14.129427 0.107842 2.623508 C 15.362815 0.231644 3.344157 C 15.425217 -0.175108 4.697009 C 14.287451 -0.801210 5.297638 C 13.096597 -0.922058 4.587817 C 11.936706 -1.476545 5.211758 H 5.009865 -2.598404 5.152029 H 4.885764 -2.069005 2.726361 H 7.104423 -0.339174 2.905659 H 5.970782 -1.239598 0.720440 H 7.279731 -2.426647 0.719735 H 7.597486 0.587629 0.513213 H 8.155643 -0.742375 -0.505543 H 9.505245 0.349740 -1.342153 H 11.108254 -0.360694 -1.500312 H 10.996400 2.238636 -1.789313 H 10.645297 2.267597 -0.059441 H 13.072712 0.966751 -1.394950 H 13.104489 2.473996 -0.492155 H 14.919804 2.323399 0.467619 H 15.279212 0.841101 -0.393986 H 17.214923 0.523420 0.761292 H 17.017177 2.187020 1.269548 H 18.571825 1.254637 2.989473 H 18.630600 0.687386 5.382190 H 16.214274 0.665545 7.437658 H 17.626086 -0.379014 7.267856 H 16.239440 -2.336190 6.907796 H 15.628582 -1.520921 8.349443 H 13.348811 -2.240213 8.232104 H 10.922331 -2.465495 8.318417 H 8.451898 -2.591060 8.402427 H 6.273331 -2.433918 7.242511 H 8.380588 -3.093537 2.774360 71 Coordinates from ORCA-job cmmd E -106.559915898030 C 5.878543 -2.283375 4.587608 C 5.797114 -1.979940 3.292415 C 6.983353 -1.397196 2.591075 C 6.966405 -1.483636 1.074879 C 7.974680 -0.493000 0.501083 C 9.325337 -0.554282 1.214509 C 10.451273 -0.164751 0.544094 C 10.482427 0.332660 -0.880113 C 11.131101 1.710903 -0.862016 C 12.607697 1.509064 -0.561470 C 12.796728 0.704612 0.700038 C 14.028286 0.631554 1.307064 C 15.191469 1.290447 0.619415 C 16.553482 1.193934 1.309163 C 16.528086 0.746985 2.740859 C 17.692917 0.851603 3.468495 C 17.730657 0.518466 4.818652 C 16.612177 0.021178 5.443450 C 16.613298 -0.245833 6.920138 C 15.743524 -1.448036 7.263158 C 14.393357 -1.350220 6.617897 C 13.282150 -1.826352 7.234220 C 12.012673 -1.828229 6.593327 C 10.857951 -2.175414 7.276175 C 9.615073 -2.170082 6.639630 C 8.403920 -2.383015 7.341419 C 7.206091 -2.344033 6.696322 C 7.147031 -2.176029 5.292765 C 8.316588 -2.007202 4.582967 C 9.564214 -1.935922 5.236882 C 10.729955 -1.563957 4.530251 C 10.630845 -1.136082 3.143679 C 9.435350 -1.268446 2.443142 C 8.295252 -2.004195 3.082247 C 11.766654 -0.504459 2.558145 C 11.673862 0.043017 1.263323 C 13.003121 -0.427823 3.254290 C 14.132461 0.123562 2.628486 C 15.370077 0.230212 3.346759 C 15.433929 -0.182925 4.698398 C 14.293888 -0.798735 5.302857 C 13.097186 -0.902330 4.595751 C 11.937814 -1.446741 5.220735 H 5.025048 -2.638780 5.145398 H 4.884439 -2.107414 2.729413 H 7.053704 -0.332892 2.875896 H 5.958727 -1.292363 0.697417 H 7.261608 -2.484100 0.750704 H 7.579616 0.520513 0.479191 H 8.146451 -0.813243 -0.531099 H 9.492701 0.383649 -1.328683 H 11.093330 -0.338465 -1.487178 H 11.004635 2.243933 -1.806747 H 10.663411 2.305563 -0.074518 H 13.075016 0.967196 -1.393991 H 13.110573 2.475804 -0.493171 H 14.938823 2.347193 0.484016 H 15.270443 0.863282 -0.385004 H 17.204662 0.507809 0.757624 H 17.038884 2.173371 1.271613 H 18.584242 1.231864 2.988918 H 18.645374 0.655719 5.377619 H 16.228386 0.640571 7.437025 H 17.636312 -0.409832 7.265900 H 16.232147 -2.357950 6.895276 H 15.634450 -1.546018 8.345042 H 13.343007 -2.229765 8.235742 H 10.916820 -2.438351 8.323276 H 8.454698 -2.578794 8.402988 H 6.280142 -2.461920 7.240576 H 8.383046 -3.062047 2.777998 71 Coordinates from ORCA-job cmmd E -106.566934433680 C 5.887648 -2.302858 4.577050 C 5.800293 -1.996096 3.284592 C 6.973754 -1.393485 2.579102 C 6.963018 -1.517834 1.065555 C 7.981195 -0.549444 0.480049 C 9.312484 -0.569117 1.211832 C 10.450621 -0.136383 0.553988 C 10.466224 0.362417 -0.863664 C 11.134995 1.729064 -0.865696 C 12.608472 1.509138 -0.562517 C 12.786261 0.717383 0.706304 C 14.018596 0.653671 1.317966 C 15.185007 1.303755 0.626433 C 16.551057 1.184679 1.305859 C 16.532287 0.739096 2.738150 C 17.700393 0.835081 3.462068 C 17.741216 0.497186 4.810882 C 16.622622 0.004690 5.438960 C 16.624602 -0.265662 6.915152 C 15.746640 -1.461711 7.260057 C 14.394359 -1.349556 6.621403 C 13.279578 -1.813778 7.241838 C 12.009508 -1.805840 6.604965 C 10.852390 -2.150766 7.285268 C 9.611235 -2.146863 6.645763 C 8.401557 -2.376579 7.342085 C 7.206375 -2.355660 6.691445 C 7.148132 -2.178031 5.290293 C 8.320082 -1.981023 4.584566 C 9.559314 -1.904867 5.243765 C 10.728182 -1.529211 4.540191 C 10.637324 -1.102908 3.164547 C 9.443400 -1.228101 2.451759 C 8.294498 -1.970144 3.081760 C 11.766288 -0.483536 2.574966 C 11.661508 0.053677 1.273464 C 13.003199 -0.407173 3.265128 C 14.133394 0.136004 2.632745 C 15.374254 0.227613 3.347259 C 15.440372 -0.190051 4.697919 C 14.299394 -0.795808 5.308929 C 13.096669 -0.884852 4.605562 C 11.937570 -1.419798 5.233455 H 5.039022 -2.679396 5.129588 H 4.888975 -2.137408 2.722425 H 7.012568 -0.323247 2.845566 H 5.962436 -1.331744 0.669065 H 7.254214 -2.531162 0.777188 H 7.585171 0.467027 0.455121 H 8.159588 -0.866545 -0.551818 H 9.472595 0.414921 -1.302826 H 11.068605 -0.321771 -1.468555 H 11.009762 2.248243 -1.817559 H 10.684181 2.343173 -0.082385 H 13.073435 0.961332 -1.391350 H 13.120322 2.471510 -0.490972 H 14.946789 2.364745 0.496620 H 15.251917 0.879548 -0.379871 H 17.184982 0.487350 0.748087 H 17.052295 2.155756 1.263811 H 18.592570 1.211124 2.980791 H 18.658543 0.628911 5.367093 H 16.244009 0.622526 7.432448 H 17.646833 -0.435250 7.260027 H 16.225736 -2.374935 6.888076 H 15.642012 -1.560305 8.342359 H 13.339869 -2.216056 8.243981 H 10.908689 -2.415835 8.331993 H 8.450070 -2.573697 8.403713 H 6.281438 -2.496283 7.232715 H 8.386095 -3.028363 2.776873 71 Coordinates from ORCA-job cmmd E -106.571307381370 C 5.894259 -2.330301 4.569340 C 5.803088 -2.014950 3.279198 C 6.965823 -1.390851 2.571904 C 6.964392 -1.550236 1.060905 C 7.992796 -0.602275 0.458780 C 9.309718 -0.584445 1.205962 C 10.447704 -0.106502 0.563472 C 10.449721 0.396039 -0.852464 C 11.142869 1.750605 -0.870523 C 12.613529 1.512220 -0.565705 C 12.781427 0.731442 0.710729 C 14.011559 0.676182 1.326969 C 15.182295 1.316042 0.632216 C 16.551343 1.171259 1.301029 C 16.536846 0.729002 2.734228 C 17.707673 0.816769 3.454494 C 17.750535 0.475539 4.802610 C 16.631099 -0.011327 5.433477 C 16.633340 -0.283214 6.909282 C 15.748480 -1.473844 7.254934 C 14.393615 -1.346650 6.624094 C 13.276192 -1.797706 7.250338 C 12.004179 -1.780387 6.618129 C 10.845716 -2.124005 7.297474 C 9.605031 -2.124618 6.656295 C 8.396429 -2.374603 7.346940 C 7.203780 -2.375264 6.689635 C 7.146822 -2.188244 5.290673 C 8.318221 -1.959835 4.590442 C 9.551628 -1.875507 5.255592 C 10.721430 -1.494250 4.554667 C 10.636018 -1.069916 3.182643 C 9.445014 -1.192748 2.462200 C 8.293380 -1.940167 3.087212 C 11.764407 -0.459807 2.586797 C 11.653518 0.068684 1.280367 C 13.002016 -0.385466 3.274211 C 14.133882 0.148067 2.636588 C 15.377442 0.224267 3.346673 C 15.444632 -0.196920 4.696066 C 14.301391 -0.791555 5.312847 C 13.093304 -0.865790 4.614210 C 11.932865 -1.390922 5.247320 H 5.050247 -2.727293 5.115447 H 4.892935 -2.164351 2.717099 H 6.971888 -0.315429 2.818344 H 5.970884 -1.366935 0.646640 H 7.248016 -2.575369 0.806917 H 7.595068 0.415990 0.423696 H 8.174838 -0.925319 -0.569477 H 9.452855 0.460179 -1.280406 H 11.036276 -0.300227 -1.461788 H 11.020888 2.257689 -1.828987 H 10.708337 2.383279 -0.092559 H 13.074604 0.958125 -1.392046 H 13.134848 2.469675 -0.492943 H 14.960410 2.381476 0.509875 H 15.236839 0.896570 -0.376844 H 17.165756 0.460470 0.738425 H 17.071384 2.132126 1.253047 H 18.601049 1.187667 2.971372 H 18.670084 0.601998 5.356467 H 16.256073 0.606794 7.426208 H 17.654653 -0.457322 7.254404 H 16.217799 -2.389456 6.876539 H 15.649912 -1.575271 8.337565 H 13.337211 -2.197934 8.253320 H 10.901032 -2.389854 8.344003 H 8.442462 -2.572167 8.408576 H 6.280234 -2.540451 7.226690 H 8.392702 -2.997985 2.781563 71 Coordinates from ORCA-job cmmd E -106.574405641430 C 5.901112 -2.363545 4.561345 C 5.806917 -2.034232 3.274626 C 6.959811 -1.388170 2.568147 C 6.968256 -1.576258 1.059571 C 8.005512 -0.646256 0.441620 C 9.313189 -0.596622 1.200030 C 10.442106 -0.075433 0.573260 C 10.430715 0.431575 -0.841459 C 11.151957 1.771436 -0.874501 C 12.619761 1.513433 -0.570892 C 12.780648 0.744143 0.713493 C 14.007676 0.695655 1.333918 C 15.183430 1.324507 0.636644 C 16.554510 1.151360 1.294635 C 16.541980 0.716571 2.729930 C 17.714639 0.797802 3.447421 C 17.758053 0.456063 4.795742 C 16.637301 -0.024476 5.428799 C 16.639085 -0.295408 6.904656 C 15.747918 -1.480935 7.251024 C 14.391123 -1.339958 6.626984 C 13.271745 -1.778184 7.258798 C 11.998117 -1.753223 6.630051 C 10.839368 -2.097547 7.308731 C 9.599122 -2.105610 6.666350 C 8.392181 -2.379120 7.351279 C 7.202531 -2.403247 6.687733 C 7.146525 -2.206186 5.290724 C 8.314842 -1.944323 4.596913 C 9.544445 -1.849059 5.267328 C 10.713541 -1.459797 4.569298 C 10.631028 -1.037347 3.197040 C 9.442599 -1.161619 2.473853 C 8.292655 -1.914213 3.095046 C 11.761480 -0.435210 2.595055 C 11.649243 0.086240 1.285459 C 12.999932 -0.364709 3.281595 C 14.134228 0.158296 2.639886 C 15.380186 0.220378 3.345723 C 15.447275 -0.202167 4.694272 C 14.300769 -0.785200 5.315617 C 13.088752 -0.846104 4.621499 C 11.926550 -1.361324 5.259786 H 5.061407 -2.780093 5.099731 H 4.896891 -2.185454 2.712704 H 6.934147 -0.309489 2.795879 H 5.981376 -1.392044 0.630332 H 7.241836 -2.610834 0.833873 H 7.604864 0.372016 0.394315 H 8.189836 -0.978526 -0.582305 H 9.429142 0.516019 -1.253622 H 10.992880 -0.277038 -1.460528 H 11.034202 2.266623 -1.839606 H 10.734180 2.422967 -0.103004 H 13.073514 0.950825 -1.395163 H 13.151817 2.465231 -0.501172 H 14.978782 2.394504 0.523919 H 15.225567 0.911897 -0.375800 H 17.146652 0.423604 0.729763 H 17.096472 2.099533 1.237408 H 18.609575 1.162557 2.962515 H 18.679108 0.578373 5.348036 H 16.264666 0.596934 7.419880 H 17.659303 -0.473150 7.251094 H 16.207985 -2.398671 6.866559 H 15.654911 -1.585330 8.333884 H 13.333426 -2.175668 8.262845 H 10.894538 -2.363408 8.355250 H 8.436192 -2.577437 8.412769 H 6.281282 -2.594538 7.220150 H 8.401329 -2.970889 2.786664 71 Coordinates from ORCA-job cmmd E -106.576648556940 C 5.909064 -2.400664 4.552185 C 5.811187 -2.051795 3.270774 C 6.954949 -1.384565 2.567060 C 6.971353 -1.592475 1.060325 C 8.016460 -0.677356 0.431076 C 9.319064 -0.604055 1.196127 C 10.434757 -0.043696 0.584007 C 10.409792 0.468689 -0.828805 C 11.162968 1.790264 -0.878233 C 12.627124 1.509401 -0.578161 C 12.782301 0.753345 0.714746 C 14.006559 0.709224 1.338814 C 15.187340 1.326974 0.639442 C 16.559461 1.122842 1.286068 C 16.547263 0.702150 2.725393 C 17.720819 0.780048 3.441286 C 17.763389 0.442163 4.790976 C 16.641174 -0.031787 5.426025 C 16.641834 -0.298714 6.902581 C 15.745427 -1.479682 7.250628 C 14.387584 -1.328443 6.631199 C 13.266653 -1.756108 7.267337 C 11.992344 -1.726950 6.640009 C 10.834057 -2.075200 7.317405 C 9.594800 -2.093302 6.673397 C 8.390600 -2.393044 7.352682 C 7.204345 -2.440610 6.683999 C 7.148611 -2.232005 5.288947 C 8.312173 -1.935901 4.601830 C 9.539153 -1.828178 5.276173 C 10.706525 -1.428264 4.581594 C 10.625308 -1.007071 3.208079 C 9.438355 -1.134578 2.485379 C 8.291869 -1.892515 3.102055 C 11.757948 -0.411942 2.601453 C 11.647178 0.104594 1.290046 C 12.997361 -0.346533 3.287659 C 14.134478 0.165833 2.642567 C 15.382583 0.216462 3.344877 C 15.448728 -0.204192 4.693615 C 14.298693 -0.776194 5.318591 C 13.084266 -0.827038 4.627931 C 11.920396 -1.333358 5.270151 H 5.073250 -2.835473 5.082128 H 4.899341 -2.197984 2.710229 H 6.901209 -0.304625 2.780179 H 5.990146 -1.402384 0.620489 H 7.232492 -2.634152 0.853583 H 7.612886 0.340121 0.373118 H 8.202760 -1.017645 -0.589254 H 9.402272 0.581280 -1.219499 H 10.938572 -0.253373 -1.461941 H 11.050771 2.272909 -1.850481 H 10.763296 2.462105 -0.114717 H 13.069176 0.934050 -1.399688 H 13.173006 2.453932 -0.516792 H 15.000246 2.401563 0.539134 H 15.216983 0.923889 -0.377143 H 17.125282 0.373192 0.722673 H 17.126859 2.054940 1.214113 H 18.617557 1.137647 2.954449 H 18.685171 0.562484 5.342478 H 16.269483 0.596563 7.414350 H 17.660890 -0.478626 7.251264 H 16.197974 -2.399447 6.862155 H 15.656514 -1.585730 8.333676 H 13.328440 -2.150231 8.272693 H 10.889309 -2.340841 8.364022 H 8.433548 -2.593451 8.413770 H 6.286370 -2.658813 7.211739 H 8.408591 -2.947181 2.787383 71 Coordinates from ORCA-job cmmd E -106.578253743880 C 5.918013 -2.439456 4.542113 C 5.814879 -2.065970 3.268088 C 6.950599 -1.379713 2.568363 C 6.971204 -1.596652 1.062202 C 8.023661 -0.692699 0.427560 C 9.324162 -0.605629 1.195228 C 10.426994 -0.012270 0.595361 C 10.387991 0.507348 -0.814523 C 11.176571 1.806874 -0.882548 C 12.635951 1.498856 -0.587614 C 12.785294 0.757995 0.714424 C 14.007768 0.715370 1.341418 C 15.193446 1.322384 0.640473 C 16.565321 1.083641 1.274946 C 16.552319 0.685927 2.720614 C 17.725820 0.764906 3.436173 C 17.766241 0.436651 4.788595 C 16.642594 -0.030669 5.425836 C 16.641305 -0.290045 6.903788 C 15.741785 -1.467670 7.255010 C 14.383619 -1.311729 6.637465 C 13.261550 -1.732777 7.276136 C 11.987594 -1.704313 6.648062 C 10.830324 -2.060484 7.323110 C 9.592794 -2.090749 6.676518 C 8.392477 -2.418238 7.350202 C 7.209649 -2.487282 6.677497 C 7.153465 -2.265334 5.284674 C 8.311528 -1.936077 4.604101 C 9.536322 -1.815832 5.281121 C 10.701352 -1.402855 4.590634 C 10.620587 -0.981680 3.216402 C 9.434018 -1.112365 2.495318 C 8.290845 -1.876088 3.106165 C 11.754521 -0.392026 2.606879 C 11.646137 0.122028 1.294429 C 12.994862 -0.332057 3.292589 C 14.134757 0.170212 2.644499 C 15.384575 0.212856 3.344394 C 15.449109 -0.201703 4.694735 C 14.295999 -0.764271 5.322754 C 13.080552 -0.809751 4.633923 C 11.915376 -1.309636 5.278503 H 5.085610 -2.890561 5.063723 H 4.898990 -2.200496 2.710895 H 6.874790 -0.300066 2.773297 H 5.994275 -1.395479 0.617341 H 7.217854 -2.643252 0.863406 H 7.618645 0.324260 0.362458 H 8.211943 -1.037524 -0.590728 H 9.374242 0.654910 -1.177781 H 10.874655 -0.228814 -1.465056 H 11.071071 2.276461 -1.862170 H 10.796987 2.500387 -0.128314 H 13.061594 0.905798 -1.405028 H 13.199629 2.433686 -0.540030 H 15.024673 2.401607 0.556504 H 15.210372 0.932442 -0.381324 H 17.098928 0.305888 0.717999 H 17.162517 1.994837 1.181137 H 18.624534 1.114157 2.947007 H 18.687950 0.558046 5.339974 H 16.269249 0.608556 7.409977 H 17.659272 -0.469635 7.255731 H 16.189906 -2.389169 6.865493 H 15.655129 -1.573254 8.338270 H 13.322903 -2.122982 8.283019 H 10.885584 -2.326083 8.369794 H 8.435551 -2.622662 8.410519 H 6.295642 -2.731852 7.200560 H 8.412271 -2.927739 2.781112 71 Coordinates from ORCA-job cmmd E -106.579460824070 C 5.927212 -2.476511 4.531727 C 5.817665 -2.075882 3.266553 C 6.947077 -1.374070 2.571467 C 6.967834 -1.590020 1.064495 C 8.026917 -0.693535 0.429238 C 9.327053 -0.601608 1.197003 C 10.420011 0.017067 0.606342 C 10.366308 0.547192 -0.799102 C 11.191730 1.821957 -0.886252 C 12.645424 1.483460 -0.598164 C 12.788927 0.758350 0.712874 C 14.010654 0.714334 1.341667 C 15.201235 1.311504 0.640166 C 16.571122 1.033767 1.261663 C 16.556928 0.668051 2.715521 C 17.729472 0.752767 3.431827 C 17.766590 0.440065 4.788254 C 16.641621 -0.020685 5.428016 C 16.637282 -0.268966 6.907952 C 15.737717 -1.445231 7.263714 C 14.379667 -1.291043 6.645452 C 13.257053 -1.710054 7.284818 C 11.984291 -1.687295 6.654220 C 10.828457 -2.054622 7.325985 C 9.593253 -2.098114 6.675926 C 8.397453 -2.452447 7.344131 C 7.217709 -2.539274 6.668241 C 7.160567 -2.303010 5.277930 C 8.313295 -1.944388 4.603428 C 9.536007 -1.813104 5.282337 C 10.698422 -1.386030 4.596315 C 10.617607 -0.963392 3.222291 C 9.430826 -1.096106 2.502620 C 8.290089 -1.865764 3.106879 C 11.751944 -0.377225 2.611225 C 11.645610 0.136818 1.298322 C 12.992962 -0.322153 3.296222 C 14.135231 0.171079 2.645460 C 15.386111 0.209273 3.344130 C 15.448441 -0.194855 4.697399 C 14.293135 -0.750266 5.328019 C 13.077861 -0.795524 4.639267 C 11.911939 -1.292216 5.284829 H 5.097591 -2.941172 5.045840 H 4.896348 -2.194392 2.714396 H 6.856344 -0.295607 2.774899 H 5.993672 -1.374368 0.619904 H 7.199388 -2.639557 0.864111 H 7.622303 0.323550 0.360395 H 8.217038 -1.039703 -0.588450 H 9.347357 0.734200 -1.130150 H 10.804638 -0.201580 -1.469258 H 11.092725 2.279590 -1.872441 H 10.834220 2.536474 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1.247231 C 16.561142 0.648727 2.710062 C 17.731956 0.743092 3.427829 C 17.764820 0.450732 4.789149 C 16.638678 -0.003558 5.431673 C 16.630030 -0.237761 6.913967 C 15.733666 -1.414919 7.275182 C 14.375958 -1.268370 6.654209 C 13.253462 -1.689402 7.292772 C 11.982475 -1.676292 6.658429 C 10.828348 -2.056328 7.326409 C 9.595787 -2.112942 6.672423 C 8.404434 -2.490928 7.335510 C 7.227213 -2.591057 6.657080 C 7.168877 -2.340865 5.269348 C 8.317102 -1.958657 4.600113 C 9.537865 -1.818723 5.280513 C 10.697696 -1.378157 4.598884 C 10.616416 -0.952864 3.225762 C 9.429310 -1.086321 2.506908 C 8.290191 -1.861569 3.104691 C 11.750565 -0.368194 2.614089 C 11.645506 0.148081 1.301454 C 12.991932 -0.317047 3.298349 C 14.136030 0.168485 2.645296 C 15.387291 0.205166 3.343740 C 15.446895 -0.184978 4.700846 C 14.290314 -0.735571 5.333634 C 13.076192 -0.785153 4.643476 C 11.910138 -1.281636 5.289010 H 5.108240 -2.984178 5.029481 H 4.892888 -2.183074 2.719330 H 6.846220 -0.291735 2.782680 H 5.990061 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0.064519 0.624642 C 10.326253 0.627368 -0.766260 C 11.220219 1.851498 -0.885110 C 12.661510 1.449960 -0.617061 C 12.796659 0.750804 0.708198 C 14.018921 0.697132 1.336439 C 15.219973 1.278186 0.638407 C 16.579114 0.911275 1.232654 C 16.565144 0.628191 2.704215 C 17.733590 0.735060 3.423759 C 17.761448 0.466427 4.790419 C 16.634318 0.018514 5.435857 C 16.620194 -0.199374 6.920664 C 15.729700 -1.379267 7.288074 C 14.372517 -1.245091 6.662972 C 13.250787 -1.671350 7.299625 C 11.981972 -1.670667 6.660783 C 10.829717 -2.063679 7.324822 C 9.599873 -2.132594 6.666849 C 8.412406 -2.529985 7.325387 C 7.237078 -2.639016 6.644977 C 7.177506 -2.376256 5.259676 C 8.322377 -1.976774 4.594650 C 9.541406 -1.830711 5.276389 C 10.698875 -1.378176 4.598765 C 10.616760 -0.949442 3.226960 C 9.429478 -1.082608 2.508274 C 8.291404 -1.862930 3.100212 C 11.750349 -0.364454 2.615361 C 11.645732 0.155921 1.303806 C 12.991802 -0.316239 3.298990 C 14.137197 0.162964 2.644037 C 15.388239 0.200260 3.342978 C 15.444679 -0.173357 4.704393 C 14.287616 -0.721104 5.338981 C 13.075411 -0.778616 4.646310 C 11.909807 -1.277242 5.291113 H 5.117128 -3.018863 5.015112 H 4.889821 -2.169822 2.724311 H 6.843782 -0.289062 2.794569 H 5.984925 -1.312874 0.635213 H 7.163005 -2.608839 0.848266 H 7.625263 0.350727 0.369660 H 8.218920 -1.011558 -0.579419 H 9.303113 0.894559 -1.026492 H 10.663793 -0.134705 -1.478079 H 11.129062 2.294989 -1.878855 H 10.909911 2.597968 -0.150102 H 13.017294 0.794703 -1.420346 H 13.288290 2.344306 -0.624900 H 15.115146 2.369427 0.629043 H 15.201727 0.951544 -0.404486 H 16.976257 0.025498 0.724005 H 17.283665 1.724357 1.039312 H 18.638726 1.054300 2.926181 H 18.678591 0.609889 5.344104 H 16.230726 0.707526 7.397967 H 17.635496 -0.357452 7.289915 H 16.187200 -2.301383 6.910705 H 15.641160 -1.472403 8.372205 H 13.309603 -2.047955 8.311783 H 10.884142 -2.330292 8.371283 H 8.459774 -2.753039 8.381826 H 6.333673 -2.942425 7.155301 H 8.407723 -2.902305 2.734630 71 Coordinates from 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3.226191 C 9.431112 -1.084013 2.507028 C 8.293757 -1.868971 3.094008 C 11.751089 -0.364994 2.615164 C 11.646131 0.160899 1.305481 C 12.992488 -0.318842 3.298336 C 14.138723 0.155315 2.641842 C 15.389057 0.194461 3.341707 C 15.441975 -0.161030 4.707541 C 14.285058 -0.707338 5.343685 C 13.075321 -0.775395 4.647758 C 11.910687 -1.277868 5.291368 H 5.124287 -3.045889 5.002825 H 4.888045 -2.157593 2.728044 H 6.847872 -0.288164 2.808926 H 5.979367 -1.280924 0.645193 H 7.148929 -2.587887 0.835771 H 7.625232 0.371782 0.377903 H 8.217393 -0.988488 -0.574617 H 9.286731 0.969346 -0.974718 H 10.599541 -0.095855 -1.481502 H 11.141833 2.309281 -1.873731 H 10.945256 2.623079 -0.144435 H 12.996776 0.763033 -1.424240 H 13.313090 2.315466 -0.649247 H 15.149620 2.352585 0.660112 H 15.203061 0.959839 -0.412329 H 16.920744 -0.077853 0.732793 H 17.320757 1.613452 0.987148 H 18.642142 1.036243 2.919068 H 18.671689 0.639913 5.345967 H 16.208304 0.751969 7.391836 H 17.622880 -0.302195 7.303984 H 16.191814 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15.205780 0.972894 -0.418669 H 16.857894 -0.178972 0.743910 H 17.353563 1.497008 0.936266 H 18.645659 1.017034 2.911153 H 18.664574 0.670115 5.346205 H 16.184727 0.797107 7.383653 H 17.609520 -0.245187 7.317001 H 16.197017 -2.220711 6.954512 H 15.627773 -1.377893 8.399305 H 13.304933 -2.010264 8.325148 H 10.888828 -2.354337 8.363987 H 8.477949 -2.834279 8.358239 H 6.354756 -3.036950 7.126214 H 8.404001 -2.909985 2.699692 71 Coordinates from ORCA-job cmmd E -106.583699884190 C 5.960977 -2.593685 4.487336 C 5.830072 -2.096299 3.259074 C 6.952925 -1.362826 2.587470 C 6.947051 -1.505944 1.070522 C 8.018665 -0.608682 0.455084 C 9.322215 -0.549263 1.217401 C 10.403469 0.110734 0.643181 C 10.279511 0.738882 -0.716476 C 11.249402 1.901089 -0.858987 C 12.672728 1.417092 -0.632731 C 12.806658 0.736978 0.702402 C 14.030324 0.661908 1.322595 C 15.249724 1.228713 0.643546 C 16.573890 0.707701 1.193818 C 16.577507 0.559542 2.683822 C 17.737545 0.708526 3.406357 C 17.748713 0.517673 4.788294 C 16.619436 0.090914 5.443522 C 16.585369 -0.072132 6.935059 C 15.717430 -1.262149 7.326530 C 14.363226 -1.178516 6.685224 C 13.246416 -1.629662 7.313360 C 11.985021 -1.671762 6.660347 C 10.838323 -2.097615 7.313726 C 9.615487 -2.195604 6.646155 C 8.434630 -2.626395 7.295312 C 7.262357 -2.743762 6.611041 C 7.199960 -2.456051 5.230929 C 8.340850 -2.034910 4.571943 C 9.556032 -1.881358 5.258303 C 10.708633 -1.404481 4.588976 C 10.622972 -0.964396 3.221412 C 9.436589 -1.093967 2.500176 C 8.300915 -1.887624 3.079903 C 11.753841 -0.371299 2.612151 C 11.646967 0.167088 1.307639 C 12.995156 -0.327879 3.295042 C 14.142294 0.138646 2.636193 C 15.390715 0.180080 3.337598 C 15.436392 -0.138759 4.711258 C 14.280436 -0.682396 5.350688 C 13.075963 -0.773747 4.647883 C 11.914064 -1.285166 5.288772 H 5.136374 -3.087674 4.981814 H 4.891230 -2.150776 2.726414 H 6.864264 -0.293717 2.836649 H 5.971315 -1.232790 0.661473 H 7.134611 -2.550690 0.810648 H 7.622713 0.411746 0.397179 H 8.213578 -0.939958 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-1.374408 2.584884 C 6.948933 -1.492383 1.066086 C 8.016984 -0.584026 0.460829 C 9.321683 -0.533685 1.221465 C 10.400728 0.134625 0.652031 C 10.258623 0.800752 -0.687844 C 11.259175 1.936367 -0.835571 C 12.672537 1.412552 -0.636812 C 12.811199 0.737834 0.700618 C 14.034209 0.654884 1.318047 C 15.267390 1.222122 0.663151 C 16.555072 0.584310 1.172963 C 16.585458 0.506458 2.667352 C 17.743550 0.673403 3.386216 C 17.747215 0.527256 4.775484 C 16.616188 0.120327 5.439515 C 16.571971 -0.007789 6.934166 C 15.708905 -1.194843 7.347361 C 14.357264 -1.138036 6.696605 C 13.242948 -1.601601 7.320576 C 11.985875 -1.666343 6.660390 C 10.841494 -2.105485 7.308802 C 9.622285 -2.217618 6.636662 C 8.443555 -2.660089 7.281910 C 7.273539 -2.782728 6.594745 C 7.210776 -2.489121 5.216023 C 8.350228 -2.060273 4.559319 C 9.563008 -1.901673 5.249193 C 10.713725 -1.415554 4.583214 C 10.626991 -0.971506 3.216815 C 9.441516 -1.100948 2.493789 C 8.309152 -1.903561 3.068148 C 11.755953 -0.373419 2.609098 C 11.648596 0.173989 1.308536 C 12.996908 -0.331909 3.292560 C 14.144402 0.128612 2.631937 C 15.392439 0.163438 3.332375 C 15.433026 -0.124495 4.711389 C 14.276470 -0.659444 5.355839 C 13.075954 -0.768940 4.648028 C 11.915985 -1.285463 5.287048 H 5.151545 -3.133614 4.960270 H 4.903211 -2.180272 2.710876 H 6.871199 -0.310025 2.853639 H 5.970969 -1.215641 0.665158 H 7.138528 -2.532582 0.789369 H 7.618209 0.436093 0.418162 H 8.211661 -0.899087 -0.567341 H 9.249935 1.197214 -0.809195 H 10.421232 0.062665 -1.481518 H 11.163564 2.395887 -1.821691 H 11.049655 2.700424 -0.083007 H 12.912244 0.698448 -1.432922 H 13.374272 2.244352 -0.711536 H 15.297848 2.301794 0.852374 H 15.217393 1.076223 -0.417192 H 16.628147 -0.435864 0.778168 H 17.417675 1.142097 0.801762 H 18.660358 0.934019 2.876273 H 18.655828 0.720675 5.328193 H 16.138489 0.910669 7.346718 H 17.580909 -0.109921 7.338552 H 16.201275 -2.119578 7.023846 H 15.606296 -1.236341 8.433437 H 13.298733 -1.957275 8.340529 H 10.892634 -2.371424 8.355634 H 8.492996 -2.903405 8.333752 H 6.375503 -3.116775 7.095375 H 8.414424 -2.929124 2.664953 71 Coordinates from ORCA-job cmmd E -106.584568893170 C 5.977961 -2.644641 4.464148 C 5.844684 -2.138243 3.239917 C 6.961486 -1.382903 2.581631 C 6.952382 -1.494301 1.062441 C 8.017204 -0.579219 0.461988 C 9.322551 -0.530662 1.221444 C 10.400338 0.141134 0.653733 C 10.253316 0.817936 -0.680278 C 11.260113 1.948071 -0.828115 C 12.670971 1.414551 -0.637756 C 12.812246 0.741464 0.700268 C 14.034366 0.659717 1.318786 C 15.272757 1.232066 0.677560 C 16.543895 0.545900 1.165365 C 16.588217 0.484020 2.660113 C 17.747516 0.651818 3.375826 C 17.750339 0.518974 4.767034 C 16.618258 0.122674 5.435426 C 16.572348 0.006643 6.930991 C 15.705612 -1.174466 7.354100 C 14.354846 -1.123057 6.700655 C 13.240706 -1.588475 7.323832 C 11.984907 -1.659123 6.661761 C 10.840821 -2.100905 7.308935 C 9.622928 -2.217754 6.635130 C 8.444767 -2.663459 7.279177 C 7.276088 -2.790464 6.590489 C 7.213957 -2.497824 5.211568 C 8.352707 -2.065337 4.556014 C 9.564228 -1.902939 5.247355 C 10.714450 -1.414430 4.582393 C 10.627934 -0.970890 3.215728 C 9.442982 -1.101807 2.492035 C 8.312572 -1.908256 3.064737 C 11.756208 -0.371519 2.608425 C 11.649572 0.176782 1.308148 C 12.996712 -0.329881 3.292588 C 14.144018 0.129400 2.631572 C 15.392958 0.157372 3.330294 C 15.432910 -0.122041 4.710562 C 14.275103 -0.650564 5.357778 C 13.075423 -0.764159 4.648911 C 11.915606 -1.280930 5.287621 H 5.159130 -3.154849 4.951627 H 4.910425 -2.204273 2.700726 H 6.868600 -0.320344 2.855966 H 5.973655 -1.219971 0.661829 H 7.146665 -2.532587 0.781661 H 7.615730 0.440256 0.427290 H 8.211085 -0.885679 -0.568899 H 9.246166 1.221885 -0.790351 H 10.403960 0.084833 -1.480943 H 11.163054 2.411826 -1.812102 H 11.058652 2.710581 -0.071817 H 12.899282 0.696328 -1.433462 H 13.378334 2.240768 -0.719207 H 15.325276 2.301441 0.914215 H 15.220543 1.132009 -0.407394 H 16.560546 -0.481032 0.781978 H 17.423529 1.060144 0.772659 H 18.665995 0.900872 2.863188 H 18.660093 0.713595 5.317471 H 16.140394 0.929635 7.335037 H 17.580421 -0.094299 7.337786 H 16.196654 -2.103710 7.041657 H 15.601134 -1.204124 8.440413 H 13.295922 -1.941055 8.344901 H 10.890997 -2.365443 8.356180 H 8.493340 -2.906076 8.331214 H 6.378603 -3.127207 7.090318 H 8.421543 -2.933306 2.661129 71 Coordinates from ORCA-job cmmd E -106.584585240390 C 5.978347 -2.646014 4.464002 C 5.845533 -2.143317 3.238190 C 6.961228 -1.386263 2.579928 C 6.954640 -1.499963 1.060923 C 8.017797 -0.582727 0.461072 C 9.323090 -0.532329 1.220518 C 10.400602 0.139323 0.652506 C 10.254442 0.814173 -0.682577 C 11.257840 1.947487 -0.828664 C 12.669737 1.417265 -0.637235 C 12.811572 0.743965 0.700673 C 14.033289 0.665161 1.320412 C 15.271395 1.241359 0.681947 C 16.542677 0.551461 1.164792 C 16.588412 0.482439 2.659287 C 17.748951 0.645649 3.374072 C 17.752976 0.510310 4.764920 C 16.620474 0.116560 5.433954 C 16.575860 -0.000169 6.929469 C 15.705582 -1.178236 7.353481 C 14.354726 -1.123398 6.700587 C 13.240024 -1.586721 7.324285 C 11.983925 -1.655477 6.662755 C 10.839391 -2.095428 7.310419 C 9.621441 -2.211864 6.636682 C 8.443005 -2.656479 7.280971 C 7.274682 -2.785111 6.591975 C 7.213196 -2.495015 5.212469 C 8.351917 -2.062334 4.557054 C 9.563175 -1.898551 5.248545 C 10.713609 -1.410907 4.583356 C 10.627467 -0.968734 3.216190 C 9.442736 -1.100870 2.492409 C 8.312901 -1.907773 3.065458 C 11.755764 -0.369598 2.608773 C 11.649586 0.177032 1.307744 C 12.996135 -0.327328 3.293266 C 14.143253 0.132765 2.632409 C 15.392945 0.157709 3.330128 C 15.433680 -0.124007 4.710039 C 14.275189 -0.650430 5.357821 C 13.075051 -0.762094 4.649477 C 11.914819 -1.277771 5.288475 H 5.160172 -3.157127 4.951642 H 4.912310 -2.213457 2.697735 H 6.865239 -0.323614 2.852812 H 5.975882 -1.228816 0.658196 H 7.152232 -2.538098 0.781936 H 7.614741 0.436211 0.427346 H 8.211509 -0.888004 -0.570205 H 9.246169 1.214332 -0.795909 H 10.410069 0.080736 -1.481980 H 11.160572 2.411790 -1.812368 H 11.053404 2.708857 -0.072024 H 12.900396 0.699862 -1.433006 H 13.375224 2.245140 -0.717990 H 15.324212 2.308570 0.928161 H 15.218645 1.150616 -0.403622 H 16.557104 -0.473769 0.776826 H 17.422700 1.066182 0.773823 H 18.667582 0.892920 2.860845 H 18.663900 0.701467 5.314645 H 16.147664 0.924264 7.334275 H 17.584033 -0.104709 7.335120 H 16.193527 -2.109339 7.041700 H 15.601422 -1.206709 8.439871 H 13.295081 -1.939222 8.345393 H 10.889356 -2.359208 8.357861 H 8.491127 -2.897279 8.333449 H 6.377105 -3.121396 7.091934 H 8.424256 -2.933462 2.663981 71 Coordinates from ORCA-job cmmd E -106.584605536060 C 5.978996 -2.648296 4.464111 C 5.847526 -2.155598 3.234065 C 6.960610 -1.394946 2.575421 C 6.960710 -1.515339 1.056984 C 8.019052 -0.591976 0.458612 C 9.324245 -0.536752 1.218094 C 10.401392 0.134172 0.649158 C 10.258508 0.802310 -0.689631 C 11.251051 1.945719 -0.829931 C 12.666452 1.426649 -0.634627 C 12.809607 0.750655 0.702000 C 14.030392 0.678355 1.324538 C 15.267642 1.263697 0.692510 C 16.539601 0.567417 1.164131 C 16.587762 0.481202 2.657727 C 17.751882 0.631404 3.369764 C 17.759504 0.488247 4.759555 C 16.625836 0.100685 5.430209 C 16.585081 -0.019042 6.925557 C 15.705847 -1.189570 7.351305 C 14.354737 -1.125570 6.699911 C 13.238506 -1.583087 7.325171 C 11.981458 -1.646485 6.665190 C 10.835677 -2.081170 7.314321 C 9.617444 -2.196132 6.640859 C 8.438148 -2.637359 7.285903 C 7.270690 -2.769980 6.596177 C 7.210950 -2.486736 5.215098 C 8.349711 -2.054004 4.559957 C 9.560352 -1.886934 5.251744 C 10.711441 -1.401977 4.585811 C 10.626232 -0.963290 3.217411 C 9.442048 -1.098316 2.493399 C 8.313675 -1.906306 3.067536 C 11.754620 -0.364903 2.609690 C 11.649367 0.177773 1.306875 C 12.994620 -0.321134 3.294965 C 14.141163 0.141001 2.634571 C 15.392468 0.159642 3.329990 C 15.435493 -0.129051 4.708639 C 14.275583 -0.650961 5.357614 C 13.074148 -0.757332 4.650767 C 11.912871 -1.270050 5.290548 H 5.162318 -3.161092 4.952509 H 4.916896 -2.235985 2.690606 H 6.856797 -0.331887 2.843742 H 5.981752 -1.253381 0.648592 H 7.167754 -2.552937 0.783025 H 7.611545 0.425394 0.427818 H 8.212320 -0.893995 -0.573697 H 9.246915 1.190310 -0.814067 H 10.430582 0.067694 -1.484560 H 11.153227 2.411704 -1.812773 H 11.036839 2.703324 -0.072229 H 12.905683 0.713282 -1.431536 H 13.365281 2.260543 -0.711114 H 15.320183 2.326388 0.958433 H 15.214193 1.192125 -0.393960 H 16.553159 -0.453131 0.763676 H 17.419244 1.086743 0.779008 H 18.670680 0.874408 2.854769 H 18.673611 0.669609 5.307345 H 16.167037 0.908786 7.333331 H 17.593667 -0.133389 7.327578 H 16.185862 -2.125175 7.040636 H 15.602530 -1.215725 8.437879 H 13.293165 -1.935354 8.346393 H 10.885157 -2.342850 8.362301 H 8.485110 -2.873183 8.339571 H 6.372751 -3.104657 7.096527 H 8.431336 -2.933705 2.671896 71 Coordinates from ORCA-job cmmd E -106.584607904760 C 5.978879 -2.648010 4.464323 C 5.847825 -2.157655 3.233279 C 6.960646 -1.396921 2.574286 C 6.962295 -1.519150 1.056001 C 8.019328 -0.594151 0.457872 C 9.324355 -0.537540 1.217591 C 10.401565 0.133019 0.648437 C 10.259760 0.799811 -0.691147 C 11.249314 1.946137 -0.829059 C 12.665799 1.430306 -0.632979 C 12.809108 0.752169 0.702575 C 14.029798 0.680141 1.325158 C 15.266857 1.267109 0.694369 C 16.538723 0.569443 1.163805 C 16.587393 0.481154 2.657303 C 17.752276 0.628862 3.368732 C 17.760564 0.484488 4.758403 C 16.626657 0.097996 5.429395 C 16.586584 -0.022321 6.924723 C 15.706101 -1.191849 7.350601 C 14.354869 -1.126312 6.699582 C 13.238339 -1.582588 7.325256 C 11.981046 -1.645010 6.665582 C 10.834974 -2.078390 7.315086 C 9.616631 -2.192952 6.641716 C 8.437037 -2.633092 7.286983 C 7.269712 -2.766278 6.597138 C 7.210359 -2.484590 5.215692 C 8.349234 -2.052309 4.560521 C 9.559806 -1.884816 5.252363 C 10.711098 -1.400731 4.586167 C 10.626012 -0.962673 3.217514 C 9.441948 -1.098069 2.493422 C 8.313888 -1.906243 3.067925 C 11.754438 -0.364458 2.609737 C 11.649168 0.177884 1.306803 C 12.994392 -0.320612 3.295105 C 14.140820 0.141731 2.634768 C 15.392315 0.159735 3.329836 C 15.435773 -0.130077 4.708230 C 14.275732 -0.651475 5.357369 C 13.074050 -0.757000 4.650818 C 11.912592 -1.269059 5.290804 H 5.162333 -3.160654 4.953099 H 4.917657 -2.239841 2.689308 H 6.855543 -0.333631 2.841199 H 5.983227 -1.259763 0.646224 H 7.171931 -2.556567 0.783372 H 7.610540 0.422724 0.427503 H 8.212785 -0.895724 -0.574515 H 9.247342 1.184488 -0.818744 H 10.436662 0.065260 -1.485071 H 11.151275 2.413262 -1.811329 H 11.032356 2.702106 -0.070500 H 12.907789 0.719029 -1.430926 H 13.362585 2.266158 -0.706966 H 15.319635 2.329093 0.963133 H 15.213301 1.198367 -0.392310 H 16.552449 -0.450220 0.761166 H 17.418176 1.089766 0.779402 H 18.671003 0.871303 2.853352 H 18.675219 0.664125 5.305828 H 16.170082 0.905928 7.333098 H 17.595281 -0.138155 7.326057 H 16.184930 -2.128015 7.039790 H 15.603008 -1.217976 8.437201 H 13.292912 -1.934653 8.346550 H 10.884355 -2.339455 8.363221 H 8.483746 -2.867770 8.340920 H 6.371602 -3.100312 7.097604 H 8.432904 -2.934039 2.673651 71 Coordinates from 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3.217483 C 9.441884 -1.098096 2.493284 C 8.314066 -1.906339 3.068251 C 11.754336 -0.364524 2.609689 C 11.648825 0.177989 1.306891 C 12.994297 -0.320879 3.295045 C 14.140671 0.141380 2.634680 C 15.392252 0.159203 3.329490 C 15.435977 -0.131065 4.707743 C 14.275925 -0.652290 5.356994 C 13.074057 -0.757343 4.650681 C 11.912485 -1.268824 5.290862 H 5.161851 -3.158822 4.954039 H 4.918025 -2.242019 2.688466 H 6.855007 -0.334964 2.838365 H 5.984614 -1.266309 0.643876 H 7.176389 -2.559998 0.783745 H 7.609320 0.420290 0.427244 H 8.213301 -0.897154 -0.575333 H 9.248081 1.177412 -0.824653 H 10.444760 0.062624 -1.485445 H 11.148919 2.415800 -1.808844 H 11.026620 2.700748 -0.067581 H 12.911193 0.727772 -1.430041 H 13.359173 2.274180 -0.700001 H 15.319614 2.330371 0.965711 H 15.212419 1.201617 -0.391344 H 16.551618 -0.449316 0.759311 H 17.417111 1.090611 0.778779 H 18.671028 0.869536 2.852087 H 18.676105 0.660859 5.304598 H 16.171914 0.903953 7.332811 H 17.596360 -0.141131 7.324765 H 16.184691 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