Gaussian 09 GINC-C4-80 CROIX93 Rh stay or go opt Rh-bound ylide propargyl EM64L-G09RevB.01 UB3LYP GenECP FOpt # ub3lyp/genecp opt=(maxstep=5) freq=noraman g09 /share/apps/gaussian-09/g09/l1.exe /scratch/Gau-19640.inp -scrdir=/scratch/ -88.96596 -24.76105 -24.75677 -24.75641 -19.17813 -19.15206 -19.14906 -19.14777 -19.14604 -19.14577 -19.14573 -19.14541 -19.14109 -19.13223 -10.48103 -10.31426 -10.30803 -10.30697 -10.30473 -10.30097 -10.26544 -10.25305 -10.22944 -10.20865 -10.20067 -10.19597 -10.18796 -10.18762 -10.18599 -10.18362 -10.18279 -10.17960 -10.17881 -10.17591 -10.17572 -10.16901 -10.16887 -10.16479 -8.03749 -6.00056 -5.99834 -5.99304 -3.13249 -3.09801 -1.93419 -1.93356 -1.92511 -1.90403 -1.90374 -1.88361 -1.34500 -1.25687 -1.25490 -1.09514 -1.07382 -1.06927 -1.06768 -1.06443 -1.01076 -0.98781 -0.98377 -0.98125 -0.97839 -0.87855 -0.85204 -0.81470 -0.78670 -0.76524 -0.74337 -0.73812 -0.73529 -0.73321 -0.73050 -0.72939 -0.71048 -0.69361 -0.69163 -0.67792 -0.62525 -0.61940 -0.61754 -0.60559 -0.59695 -0.56617 -0.55860 -0.55226 -0.54818 -0.54147 -0.53777 -0.52254 -0.50905 -0.50589 -0.49786 -0.49429 -0.49362 -0.48946 -0.48130 -0.47934 -0.47662 -0.47317 -0.47144 -0.47110 -0.46641 -0.46437 -0.46255 -0.45877 -0.45695 -0.45369 -0.45348 -0.45181 -0.45072 -0.44869 -0.44519 -0.44371 -0.43826 -0.43218 -0.42909 -0.42028 -0.41675 -0.40881 -0.40547 -0.40392 -0.40226 -0.39938 -0.39758 -0.39393 -0.38841 -0.38471 -0.37927 -0.37919 -0.37137 -0.36811 -0.36654 -0.35910 -0.35161 -0.34963 -0.34863 -0.34459 -0.34118 -0.33818 -0.33564 -0.32770 -0.30984 -0.30918 -0.30859 -0.30689 -0.30108 -0.30015 -0.29965 -0.29299 -0.29271 -0.28833 -0.28648 -0.28608 -0.27935 -0.27263 -0.25348 -0.25281 -0.24929 -0.24902 -0.24688 -0.21449 -0.20298 -0.20216 -0.20171 -0.06631 -0.05128 -0.04376 -0.02205 -0.01961 -0.00586 0.00402 0.00978 0.01581 0.01721 0.02470 0.03015 0.03539 0.03805 0.04006 0.04185 0.04818 0.06724 0.07269 0.07411 0.07637 0.08642 0.10070 0.10393 0.11006 0.11425 0.12502 0.12791 0.13071 0.13527 0.14191 0.14721 0.15054 0.15475 0.15847 0.16284 0.16440 0.16766 0.16842 0.17081 0.17191 0.17477 0.17668 0.17748 0.18089 0.18291 0.18564 0.18739 0.18994 0.19000 0.19418 0.19767 0.20195 0.20888 0.21388 0.21783 0.22024 0.22385 0.22911 0.23260 0.23779 0.24105 0.24360 0.24576 0.25446 0.25778 0.26541 0.27151 0.28118 0.28873 0.29815 0.30884 0.31532 0.31835 0.32058 0.32975 0.35058 0.35631 0.35895 0.36287 0.37219 0.38769 0.39484 0.39523 0.40240 0.41210 0.42143 0.43251 0.43361 0.44305 0.44682 0.45045 0.45909 0.47011 0.47855 0.48422 0.49271 0.50039 0.50249 0.51215 0.51780 0.53059 0.53436 0.53813 0.54149 0.54707 0.54798 0.55063 0.55462 0.56126 0.56789 0.56942 0.57322 0.57616 0.57919 0.58326 0.58643 0.58880 0.59144 0.59331 0.59696 0.59869 0.60396 0.60787 0.61119 0.61184 0.61745 0.62058 0.62664 0.63068 0.63178 0.63808 0.64264 0.64353 0.64983 0.65443 0.66201 0.66300 0.66762 0.67097 0.67375 0.68873 0.69428 0.69837 0.71144 0.71328 0.71934 0.72220 0.73720 0.74770 0.75147 0.75486 0.76268 0.76591 0.77154 0.77685 0.77831 0.78889 0.80629 0.81677 0.81771 0.82482 0.82825 0.83464 0.83602 0.83883 0.84116 0.84941 0.85214 0.85482 0.86514 0.86622 0.86854 0.86991 0.87123 0.87388 0.88175 0.88248 0.88755 0.89047 0.89501 0.90117 0.90615 0.90962 0.91130 0.91519 0.91942 0.92395 0.92626 0.92845 0.93681 0.93883 0.94093 0.94667 0.95017 0.95574 0.95917 0.96294 0.97336 0.97974 0.98822 0.99455 0.99658 1.00377 1.00988 1.02211 1.02549 1.02911 1.03565 1.04407 1.05194 1.05879 1.06754 1.07084 1.07549 1.07891 1.08761 1.10071 1.10301 1.11141 1.11530 1.12478 1.13386 1.13934 1.14109 1.14764 1.15551 1.16726 1.16803 1.17113 1.18177 1.18818 1.19483 1.19645 1.19984 1.22125 1.22834 1.23280 1.23895 1.24883 1.26151 1.27223 1.27320 1.28722 1.29390 1.29646 1.30628 1.30909 1.31644 1.32022 1.33019 1.34148 1.34716 1.35231 1.36062 1.36946 1.37614 1.38078 1.39030 1.39269 1.39455 1.39979 1.40602 1.41028 1.42069 1.42323 1.42924 1.43208 1.43762 1.44438 1.45160 1.46160 1.46303 1.46849 1.47901 1.48913 1.49346 1.49722 1.50289 1.51263 1.51667 1.51760 1.52663 1.53223 1.54154 1.54270 1.54757 1.55541 1.56752 1.60100 1.61312 1.61384 1.63218 1.64103 1.66002 1.66445 1.67275 1.67721 1.69381 1.69930 1.70774 1.71596 1.72432 1.73458 1.74588 1.75496 1.75927 1.76444 1.77222 1.77523 1.77867 1.78434 1.78875 1.78934 1.79054 1.79465 1.80615 1.81336 1.81862 1.82214 1.82506 1.82884 1.83302 1.83438 1.84682 1.85428 1.85819 1.86197 1.86410 1.86680 1.87604 1.87642 1.87897 1.88437 1.89407 1.89615 1.90305 1.91610 1.91889 1.92167 1.93168 1.94004 1.94224 1.94322 1.94679 1.95153 1.95198 1.95616 1.96079 1.96552 1.97037 1.97787 1.98143 1.99359 1.99758 2.01140 2.02832 2.03124 2.03796 2.04754 2.05805 2.06309 2.07221 2.08192 2.08416 2.09160 2.09944 2.10987 2.11579 2.12389 2.12600 2.13546 2.14345 2.14456 2.15449 2.16165 2.16959 2.17478 2.18672 2.19582 2.20180 2.20267 2.20837 2.20996 2.21356 2.21876 2.22543 2.22747 2.23195 2.24004 2.24046 2.24619 2.25045 2.25863 2.26062 2.26627 2.26979 2.27343 2.27628 2.28275 2.28895 2.29612 2.30143 2.30913 2.31558 2.32440 2.33545 2.33983 2.37141 2.38373 2.43202 2.43482 2.44352 2.45086 2.45689 2.46114 2.46655 2.47058 2.47814 2.49493 2.53147 2.55361 2.59070 2.59802 2.61250 2.62584 2.63911 2.64136 2.64780 2.65199 2.65824 2.67226 2.67552 2.68016 2.68286 2.68840 2.71623 2.72687 2.74147 2.75756 2.76204 2.77175 2.79547 2.79656 2.80076 2.80485 2.80795 2.83067 2.88647 2.95797 2.96231 2.96465 2.96716 2.98557 2.98870 2.99487 2.99931 3.01593 3.02636 3.04568 3.06596 3.08565 3.09031 3.10382 3.10581 3.10738 3.12386 3.12805 3.20985 3.36967 3.41216 6.31237 10.81353 -88.96596 -24.76105 -24.75677 -24.75641 -19.17813 -19.15206 -19.14906 -19.14777 -19.14604 -19.14577 -19.14573 -19.14541 -19.14109 -19.13223 -10.48103 -10.31426 -10.30803 -10.30697 -10.30473 -10.30097 -10.26544 -10.25305 -10.22944 -10.20865 -10.20067 -10.19597 -10.18796 -10.18762 -10.18599 -10.18362 -10.18279 -10.17960 -10.17881 -10.17591 -10.17572 -10.16901 -10.16887 -10.16479 -8.03749 -6.00056 -5.99834 -5.99304 -3.13249 -3.09801 -1.93419 -1.93356 -1.92511 -1.90403 -1.90374 -1.88361 -1.34500 -1.25687 -1.25490 -1.09514 -1.07382 -1.06927 -1.06768 -1.06443 -1.01076 -0.98781 -0.98377 -0.98125 -0.97839 -0.87855 -0.85204 -0.81470 -0.78670 -0.76524 -0.74337 -0.73812 -0.73529 -0.73321 -0.73050 -0.72939 -0.71048 -0.69361 -0.69163 -0.67792 -0.62525 -0.61940 -0.61754 -0.60559 -0.59695 -0.56617 -0.55860 -0.55226 -0.54818 -0.54147 -0.53777 -0.52254 -0.50905 -0.50589 -0.49786 -0.49429 -0.49362 -0.48946 -0.48130 -0.47934 -0.47662 -0.47317 -0.47144 -0.47110 -0.46641 -0.46437 -0.46255 -0.45877 -0.45695 -0.45369 -0.45348 -0.45181 -0.45072 -0.44869 -0.44519 -0.44371 -0.43826 -0.43218 -0.42909 -0.42028 -0.41675 -0.40881 -0.40547 -0.40392 -0.40226 -0.39938 -0.39758 -0.39393 -0.38841 -0.38471 -0.37927 -0.37919 -0.37137 -0.36811 -0.36654 -0.35910 -0.35161 -0.34963 -0.34863 -0.34459 -0.34118 -0.33818 -0.33564 -0.32770 -0.30984 -0.30918 -0.30859 -0.30689 -0.30108 -0.30015 -0.29965 -0.29299 -0.29271 -0.28833 -0.28648 -0.28608 -0.27935 -0.27263 -0.25348 -0.25281 -0.24929 -0.24902 -0.24688 -0.21449 -0.20298 -0.20216 -0.20171 -0.06631 -0.05128 -0.04376 -0.02205 -0.01961 -0.00586 0.00402 0.00978 0.01581 0.01721 0.02470 0.03015 0.03539 0.03805 0.04006 0.04185 0.04818 0.06724 0.07269 0.07411 0.07637 0.08642 0.10070 0.10393 0.11006 0.11425 0.12502 0.12791 0.13071 0.13527 0.14191 0.14721 0.15054 0.15475 0.15847 0.16284 0.16440 0.16766 0.16842 0.17081 0.17191 0.17477 0.17668 0.17748 0.18089 0.18291 0.18564 0.18739 0.18994 0.19000 0.19418 0.19767 0.20195 0.20888 0.21388 0.21783 0.22024 0.22385 0.22911 0.23260 0.23779 0.24105 0.24360 0.24576 0.25446 0.25778 0.26541 0.27151 0.28118 0.28873 0.29815 0.30884 0.31532 0.31835 0.32058 0.32975 0.35058 0.35631 0.35895 0.36287 0.37219 0.38769 0.39484 0.39523 0.40240 0.41210 0.42143 0.43251 0.43361 0.44305 0.44682 0.45045 0.45909 0.47011 0.47855 0.48422 0.49271 0.50039 0.50249 0.51215 0.51780 0.53059 0.53436 0.53813 0.54149 0.54707 0.54798 0.55063 0.55462 0.56126 0.56789 0.56942 0.57322 0.57616 0.57919 0.58326 0.58643 0.58880 0.59144 0.59331 0.59696 0.59869 0.60396 0.60787 0.61119 0.61184 0.61745 0.62058 0.62664 0.63068 0.63178 0.63808 0.64264 0.64353 0.64983 0.65443 0.66201 0.66300 0.66762 0.67097 0.67375 0.68873 0.69428 0.69837 0.71144 0.71328 0.71934 0.72220 0.73720 0.74770 0.75147 0.75486 0.76268 0.76591 0.77154 0.77685 0.77831 0.78889 0.80629 0.81677 0.81771 0.82482 0.82825 0.83464 0.83602 0.83883 0.84116 0.84941 0.85214 0.85482 0.86514 0.86622 0.86854 0.86991 0.87123 0.87388 0.88175 0.88248 0.88755 0.89047 0.89501 0.90117 0.90615 0.90962 0.91130 0.91519 0.91942 0.92395 0.92626 0.92845 0.93681 0.93883 0.94093 0.94667 0.95017 0.95574 0.95917 0.96294 0.97336 0.97974 0.98822 0.99455 0.99658 1.00377 1.00988 1.02211 1.02549 1.02911 1.03565 1.04407 1.05194 1.05879 1.06754 1.07084 1.07549 1.07891 1.08761 1.10071 1.10301 1.11141 1.11530 1.12478 1.13386 1.13934 1.14109 1.14764 1.15551 1.16726 1.16803 1.17113 1.18177 1.18818 1.19483 1.19645 1.19984 1.22125 1.22834 1.23280 1.23895 1.24883 1.26151 1.27223 1.27320 1.28722 1.29390 1.29646 1.30628 1.30909 1.31644 1.32022 1.33019 1.34148 1.34716 1.35231 1.36062 1.36946 1.37614 1.38078 1.39030 1.39269 1.39455 1.39979 1.40602 1.41028 1.42069 1.42323 1.42924 1.43208 1.43762 1.44438 1.45160 1.46160 1.46303 1.46849 1.47901 1.48913 1.49346 1.49722 1.50289 1.51263 1.51667 1.51760 1.52663 1.53223 1.54154 1.54270 1.54757 1.55541 1.56752 1.60100 1.61312 1.61384 1.63218 1.64103 1.66002 1.66445 1.67275 1.67721 1.69381 1.69930 1.70774 1.71596 1.72432 1.73458 1.74588 1.75496 1.75927 1.76444 1.77222 1.77523 1.77867 1.78434 1.78875 1.78934 1.79054 1.79465 1.80615 1.81336 1.81862 1.82214 1.82506 1.82884 1.83302 1.83438 1.84682 1.85428 1.85819 1.86197 1.86410 1.86680 1.87604 1.87642 1.87897 1.88437 1.89407 1.89615 1.90305 1.91610 1.91889 1.92167 1.93168 1.94004 1.94224 1.94322 1.94679 1.95153 1.95198 1.95616 1.96079 1.96552 1.97037 1.97787 1.98143 1.99359 1.99758 2.01140 2.02832 2.03124 2.03796 2.04754 2.05805 2.06309 2.07221 2.08192 2.08416 2.09160 2.09944 2.10987 2.11579 2.12389 2.12600 2.13546 2.14345 2.14456 2.15449 2.16165 2.16959 2.17478 2.18672 2.19582 2.20180 2.20267 2.20837 2.20996 2.21356 2.21876 2.22543 2.22747 2.23195 2.24004 2.24046 2.24619 2.25045 2.25863 2.26062 2.26627 2.26979 2.27343 2.27628 2.28275 2.28895 2.29612 2.30143 2.30913 2.31558 2.32440 2.33545 2.33983 2.37141 2.38373 2.43202 2.43482 2.44352 2.45086 2.45689 2.46114 2.46655 2.47058 2.47814 2.49493 2.53147 2.55361 2.59070 2.59802 2.61250 2.62584 2.63911 2.64136 2.64780 2.65199 2.65824 2.67226 2.67552 2.68016 2.68286 2.68840 2.71623 2.72687 2.74147 2.75756 2.76204 2.77175 2.79547 2.79656 2.80076 2.80485 2.80795 2.83067 2.88647 2.95797 2.96231 2.96465 2.96716 2.98557 2.98870 2.99487 2.99931 3.01593 3.02636 3.04568 3.06596 3.08565 3.09031 3.10382 3.10581 3.10738 3.12386 3.12805 3.20985 3.36967 3.41216 6.31237 10.81353 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 C C C C C H C H C H H H Rh Rh O O O O O O O O C C C C C C C C H H H H H H H H H H H H C O O C C H H H C H H H C H H H S C H H C F F F C C H -0.426157 0.103813 -0.170728 -0.164348 -0.133421 0.143520 -0.140531 0.215359 -0.122371 0.129722 0.130111 0.130271 0.394057 0.492046 -0.508156 -0.481487 -0.522391 -0.502256 -0.491610 -0.492569 -0.495437 -0.498855 0.663253 0.665041 0.670637 0.667259 -0.537294 -0.537211 -0.540215 -0.536979 0.184687 0.185535 0.184119 0.180388 0.185739 0.184663 0.180494 0.175224 0.190322 0.185932 0.182729 0.181557 0.675426 -0.492054 -0.452778 0.319497 -0.460415 0.167025 0.141161 0.160576 -0.475553 0.144254 0.183340 0.150684 -0.474154 0.186267 0.137968 0.165588 0.551211 -0.588640 0.299669 0.244296 0.740412 -0.249094 -0.207222 -0.266983 0.331422 -0.439983 0.203618 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 43 44 45 46 47 51 55 59 60 63 64 65 66 67 68 C C C C C C C Rh Rh O O O O O O O O C C C C C C C C C O O C C C C S C C F F F C C -0.426157 0.103813 -0.027208 0.051011 -0.003699 -0.010421 0.007901 0.394057 0.492046 -0.508156 -0.481487 -0.522391 -0.502256 -0.491610 -0.492569 -0.495437 -0.498855 0.663253 0.665041 0.670637 0.667259 0.017047 0.013580 0.005825 0.013239 0.675426 -0.492054 -0.452778 0.319497 0.008347 0.002725 0.015668 0.551211 -0.044676 0.740412 -0.249094 -0.207222 -0.266983 0.331422 -0.236365 0.00000 -4.7886 -0.6664 -0.7367 4.8905 -269.6174 -240.5939 -238.0184 -5.8904 1.8164 2.3612 -20.2075 8.8160 11.3915 -5.8904 1.8164 2.3612 74.7934 0.5602 -0.4727 70.3610 -20.3874 2.4794 45.4400 -38.9809 -19.4534 -13.1829 -9589.4129 -6940.3354 -5801.8303 71.6302 18.8811 18.2786 -38.6206 190.3758 19.4905 -2758.7771 -2398.0287 -2188.2067 67.5131 77.1116 139.0643 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C H C H C H H H 13 13 13 13 13 1 13 1 13 1 1 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12 H 1 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 15 O 17 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 16 O 17 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 17 O 17 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 18 O 17 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 19 O 17 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 20 O 17 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 21 O 17 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 22 O 17 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 23 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 24 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 25 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 26 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 27 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 28 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 29 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 30 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 31 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 32 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 33 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 34 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 35 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 36 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 37 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 38 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 39 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 40 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 41 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 42 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 43 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 44 O 17 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 45 O 17 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 46 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 47 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 48 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 49 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 50 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 51 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 52 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 53 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 54 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 55 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 56 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 57 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 58 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 59 S 33 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 60 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 61 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 62 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 63 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 64 F 19 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 65 F 19 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 66 F 19 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 67 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 68 C 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C H C H C H H H 13 13 13 13 13 1 13 1 13 1 1 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 PT246273.900S Thu Dec 3 02:05:49 2020 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 C C C C C H C H C H H H Rh Rh O O O O O O O O C C C C C C C C H H H H H H H H H H H H C O O C C H H H C H H H C H H H S C H H C F F F C C H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.00000 -88.96426 -24.75841 -24.75550 -24.75498 -19.17802 -19.15112 -19.15077 -19.14943 -19.14690 -19.14611 -19.14594 -19.14481 -19.14239 -19.13172 -10.47961 -10.31436 -10.30954 -10.30620 -10.30493 -10.30198 -10.25321 -10.25031 -10.22880 -10.20759 -10.19992 -10.19892 -10.18752 -10.18703 -10.18553 -10.18357 -10.18225 -10.17955 -10.17889 -10.17675 -10.17485 -10.16934 -10.16906 -10.16537 -8.03597 -5.99885 -5.99684 -5.99166 -3.13260 -3.09946 -1.93428 -1.93378 -1.92525 -1.90536 -1.90509 -1.88514 -1.34381 -1.25529 -1.25385 -1.09508 -1.07464 -1.06959 -1.06769 -1.06557 -1.01083 -0.98849 -0.98395 -0.98110 -0.97954 -0.87962 -0.85235 -0.81518 -0.79418 -0.76541 -0.74290 -0.73860 -0.73521 -0.73328 -0.73153 -0.72749 -0.70992 -0.69384 -0.69205 -0.67853 -0.62422 -0.61837 -0.61613 -0.60518 -0.59672 -0.56762 -0.56151 -0.55289 -0.54787 -0.54114 -0.53901 -0.52240 -0.50972 -0.50665 -0.49990 -0.49520 -0.49133 -0.49047 -0.48492 -0.48057 -0.47621 -0.47296 -0.47177 -0.47115 -0.46686 -0.46501 -0.46318 -0.45891 -0.45738 -0.45438 -0.45323 -0.45249 -0.44976 -0.44844 -0.44552 -0.44384 -0.43634 -0.43064 -0.42936 -0.42044 -0.41650 -0.40853 -0.40527 -0.40377 -0.40220 -0.39948 -0.39780 -0.39424 -0.38837 -0.38484 -0.37992 -0.37915 -0.37096 -0.36850 -0.36679 -0.35912 -0.35203 -0.34989 -0.34868 -0.34414 -0.34219 -0.33841 -0.33616 -0.32804 -0.31146 -0.31072 -0.30886 -0.30657 -0.30159 -0.30140 -0.29970 -0.29367 -0.29251 -0.28834 -0.28769 -0.28385 -0.27941 -0.27179 -0.25378 -0.25334 -0.24938 -0.24854 -0.24610 -0.21519 -0.20394 -0.20283 -0.20243 -0.06792 -0.05164 -0.04566 -0.02240 -0.02023 -0.00232 0.00433 0.00959 0.01456 0.01711 0.02456 0.02902 0.03535 0.03813 0.03922 0.04206 0.04382 0.06848 0.07290 0.07541 0.07749 0.09169 0.10234 0.10529 0.11068 0.11407 0.12550 0.12900 0.13346 0.13625 0.14114 0.14699 0.15063 0.15629 0.15966 0.16359 0.16496 0.16665 0.16973 0.17148 0.17380 0.17660 0.17694 0.17766 0.18272 0.18499 0.18770 0.18841 0.18973 0.19323 0.19823 0.20347 0.20745 0.21345 0.21625 0.21745 0.22595 0.22654 0.22938 0.23335 0.24180 0.24219 0.24513 0.24915 0.25482 0.25811 0.26377 0.26769 0.28337 0.28933 0.29809 0.30995 0.31629 0.31846 0.32126 0.33126 0.35137 0.35652 0.35989 0.36482 0.37468 0.38432 0.39363 0.39543 0.40120 0.41260 0.42320 0.42798 0.43201 0.44004 0.44411 0.44931 0.45760 0.46844 0.47637 0.48474 0.49260 0.50263 0.50364 0.51715 0.51857 0.53017 0.53172 0.53691 0.54093 0.54588 0.54917 0.55515 0.55670 0.56198 0.56260 0.56947 0.57028 0.57347 0.57715 0.58225 0.58567 0.58741 0.59083 0.59380 0.59540 0.59919 0.60170 0.60644 0.60973 0.61298 0.61683 0.61860 0.62489 0.62873 0.63410 0.63804 0.64456 0.64890 0.64940 0.65528 0.66138 0.66742 0.66899 0.67079 0.68488 0.68713 0.69636 0.70013 0.70587 0.71219 0.72141 0.72684 0.73927 0.74878 0.74931 0.75947 0.76101 0.76579 0.76960 0.77373 0.78090 0.79682 0.80513 0.81596 0.81953 0.82703 0.82855 0.83458 0.83634 0.83840 0.84476 0.84936 0.85186 0.85910 0.86546 0.86622 0.86667 0.87016 0.87363 0.87437 0.88103 0.88673 0.88872 0.89577 0.89843 0.90214 0.90329 0.90923 0.91037 0.91749 0.92011 0.92726 0.92980 0.93143 0.93224 0.93813 0.94239 0.94942 0.95206 0.95578 0.96179 0.96464 0.97157 0.98435 0.99215 0.99712 0.99816 1.00390 1.01573 1.02382 1.02714 1.03934 1.04342 1.05006 1.05559 1.05969 1.06537 1.07086 1.07498 1.07986 1.09743 1.10076 1.10188 1.10963 1.11636 1.13045 1.13208 1.13562 1.14172 1.14741 1.15409 1.16722 1.17027 1.17550 1.18109 1.18874 1.19390 1.19655 1.19829 1.21177 1.22606 1.23417 1.23778 1.24627 1.26031 1.26609 1.28008 1.28776 1.28837 1.29491 1.30400 1.31341 1.31650 1.32099 1.33206 1.34266 1.34821 1.35317 1.35791 1.36383 1.37697 1.38122 1.38720 1.38881 1.39225 1.40624 1.40928 1.41397 1.41547 1.42193 1.42217 1.43196 1.43666 1.44489 1.45305 1.45693 1.46284 1.46754 1.47622 1.48889 1.49311 1.49673 1.49783 1.51381 1.51759 1.52056 1.52675 1.53405 1.53817 1.54326 1.54989 1.55946 1.56323 1.59744 1.60971 1.61808 1.62496 1.65375 1.66342 1.66760 1.67299 1.67848 1.69161 1.70110 1.70812 1.71196 1.72422 1.74209 1.74404 1.75926 1.75995 1.76327 1.77160 1.77776 1.77943 1.78274 1.78921 1.78998 1.79070 1.79695 1.81013 1.81732 1.82011 1.82597 1.82744 1.82807 1.83455 1.84160 1.85139 1.85749 1.85947 1.86516 1.86696 1.86740 1.87553 1.88046 1.88169 1.88804 1.89132 1.89774 1.90623 1.91639 1.92026 1.92158 1.92732 1.93835 1.94016 1.94457 1.94496 1.95170 1.95508 1.95938 1.96166 1.96659 1.96730 1.97657 1.98099 1.99011 1.99560 2.01125 2.02841 2.03189 2.03578 2.04504 2.05881 2.06436 2.07924 2.08309 2.09078 2.09275 2.10602 2.11219 2.11480 2.12892 2.13372 2.13871 2.14677 2.14794 2.15589 2.16223 2.16857 2.17816 2.17926 2.19577 2.20219 2.20747 2.21069 2.21223 2.21234 2.22213 2.22672 2.22944 2.23226 2.23816 2.24400 2.24540 2.25440 2.25925 2.26307 2.26666 2.26852 2.27394 2.27800 2.28255 2.29055 2.29833 2.30866 2.31625 2.32405 2.32887 2.33365 2.33893 2.36680 2.38433 2.43189 2.43446 2.44224 2.44825 2.45726 2.45995 2.46615 2.47092 2.47690 2.49366 2.52911 2.55340 2.59065 2.59745 2.61388 2.62852 2.64650 2.65072 2.66220 2.67015 2.67505 2.67805 2.68088 2.68787 2.70035 2.70700 2.71646 2.72958 2.75028 2.76246 2.76424 2.77289 2.79243 2.79567 2.79983 2.80503 2.80820 2.82893 2.88992 2.95808 2.96221 2.96309 2.96645 2.98150 2.98775 2.99365 2.99935 3.01327 3.03135 3.04634 3.07296 3.08514 3.09285 3.10335 3.10588 3.10743 3.12384 3.12989 3.20507 3.40740 3.41250 6.34316 10.36969 -88.96426 -24.75841 -24.75550 -24.75498 -19.17802 -19.15112 -19.15077 -19.14943 -19.14690 -19.14611 -19.14594 -19.14481 -19.14239 -19.13172 -10.47961 -10.31436 -10.30954 -10.30620 -10.30493 -10.30198 -10.25321 -10.25031 -10.22880 -10.20759 -10.19992 -10.19892 -10.18752 -10.18703 -10.18553 -10.18357 -10.18225 -10.17955 -10.17889 -10.17675 -10.17485 -10.16934 -10.16906 -10.16537 -8.03597 -5.99885 -5.99684 -5.99166 -3.13260 -3.09946 -1.93428 -1.93378 -1.92525 -1.90536 -1.90509 -1.88514 -1.34381 -1.25529 -1.25385 -1.09508 -1.07464 -1.06959 -1.06769 -1.06557 -1.01083 -0.98849 -0.98395 -0.98110 -0.97954 -0.87962 -0.85235 -0.81518 -0.79418 -0.76541 -0.74290 -0.73860 -0.73521 -0.73328 -0.73153 -0.72749 -0.70992 -0.69384 -0.69205 -0.67853 -0.62422 -0.61837 -0.61613 -0.60518 -0.59672 -0.56762 -0.56151 -0.55289 -0.54787 -0.54114 -0.53901 -0.52240 -0.50972 -0.50665 -0.49990 -0.49520 -0.49133 -0.49047 -0.48492 -0.48057 -0.47621 -0.47296 -0.47177 -0.47115 -0.46686 -0.46501 -0.46318 -0.45891 -0.45738 -0.45438 -0.45323 -0.45249 -0.44976 -0.44844 -0.44552 -0.44384 -0.43634 -0.43064 -0.42936 -0.42044 -0.41650 -0.40853 -0.40527 -0.40377 -0.40220 -0.39948 -0.39780 -0.39424 -0.38837 -0.38484 -0.37992 -0.37915 -0.37096 -0.36850 -0.36679 -0.35912 -0.35203 -0.34989 -0.34868 -0.34414 -0.34219 -0.33841 -0.33616 -0.32804 -0.31146 -0.31072 -0.30886 -0.30657 -0.30159 -0.30140 -0.29970 -0.29367 -0.29251 -0.28834 -0.28769 -0.28385 -0.27941 -0.27179 -0.25378 -0.25334 -0.24938 -0.24854 -0.24610 -0.21519 -0.20394 -0.20283 -0.20243 -0.06792 -0.05164 -0.04566 -0.02240 -0.02023 -0.00232 0.00433 0.00959 0.01456 0.01711 0.02456 0.02902 0.03535 0.03813 0.03922 0.04206 0.04382 0.06848 0.07290 0.07541 0.07749 0.09169 0.10234 0.10529 0.11068 0.11407 0.12550 0.12900 0.13346 0.13625 0.14114 0.14699 0.15063 0.15629 0.15966 0.16359 0.16496 0.16665 0.16973 0.17148 0.17380 0.17660 0.17694 0.17766 0.18272 0.18499 0.18770 0.18841 0.18973 0.19323 0.19823 0.20347 0.20745 0.21345 0.21625 0.21745 0.22595 0.22654 0.22938 0.23335 0.24180 0.24219 0.24513 0.24915 0.25482 0.25811 0.26377 0.26769 0.28337 0.28933 0.29809 0.30995 0.31629 0.31846 0.32126 0.33126 0.35137 0.35652 0.35989 0.36482 0.37468 0.38432 0.39363 0.39543 0.40120 0.41260 0.42320 0.42798 0.43201 0.44004 0.44411 0.44931 0.45760 0.46844 0.47637 0.48474 0.49260 0.50263 0.50364 0.51715 0.51857 0.53017 0.53172 0.53691 0.54093 0.54588 0.54917 0.55515 0.55670 0.56198 0.56260 0.56947 0.57028 0.57347 0.57715 0.58225 0.58567 0.58741 0.59083 0.59380 0.59540 0.59919 0.60170 0.60644 0.60973 0.61298 0.61683 0.61860 0.62489 0.62873 0.63410 0.63804 0.64456 0.64890 0.64940 0.65528 0.66138 0.66742 0.66899 0.67079 0.68488 0.68713 0.69636 0.70013 0.70587 0.71219 0.72141 0.72684 0.73927 0.74878 0.74931 0.75947 0.76101 0.76579 0.76960 0.77373 0.78090 0.79682 0.80513 0.81596 0.81953 0.82703 0.82855 0.83458 0.83634 0.83840 0.84476 0.84936 0.85186 0.85910 0.86546 0.86622 0.86667 0.87016 0.87363 0.87437 0.88103 0.88673 0.88872 0.89577 0.89843 0.90214 0.90329 0.90923 0.91037 0.91749 0.92011 0.92726 0.92980 0.93143 0.93224 0.93813 0.94239 0.94942 0.95206 0.95578 0.96179 0.96464 0.97157 0.98435 0.99215 0.99712 0.99816 1.00390 1.01573 1.02382 1.02714 1.03934 1.04342 1.05006 1.05559 1.05969 1.06537 1.07086 1.07498 1.07986 1.09743 1.10076 1.10188 1.10963 1.11636 1.13045 1.13208 1.13562 1.14172 1.14741 1.15409 1.16722 1.17027 1.17550 1.18109 1.18874 1.19390 1.19655 1.19829 1.21177 1.22606 1.23417 1.23778 1.24627 1.26031 1.26609 1.28008 1.28776 1.28837 1.29491 1.30400 1.31341 1.31650 1.32099 1.33206 1.34266 1.34821 1.35317 1.35791 1.36383 1.37697 1.38122 1.38720 1.38881 1.39225 1.40624 1.40928 1.41397 1.41547 1.42193 1.42217 1.43196 1.43666 1.44489 1.45305 1.45693 1.46284 1.46754 1.47622 1.48889 1.49311 1.49673 1.49783 1.51381 1.51759 1.52056 1.52675 1.53405 1.53817 1.54326 1.54989 1.55946 1.56323 1.59744 1.60971 1.61808 1.62496 1.65375 1.66342 1.66760 1.67299 1.67848 1.69161 1.70110 1.70812 1.71196 1.72422 1.74209 1.74404 1.75926 1.75995 1.76327 1.77160 1.77776 1.77943 1.78274 1.78921 1.78998 1.79070 1.79695 1.81013 1.81732 1.82011 1.82597 1.82744 1.82807 1.83455 1.84160 1.85139 1.85749 1.85947 1.86516 1.86696 1.86740 1.87553 1.88046 1.88169 1.88804 1.89132 1.89774 1.90623 1.91639 1.92026 1.92158 1.92732 1.93835 1.94016 1.94457 1.94496 1.95170 1.95508 1.95938 1.96166 1.96659 1.96730 1.97657 1.98099 1.99011 1.99560 2.01125 2.02841 2.03189 2.03578 2.04504 2.05881 2.06436 2.07924 2.08309 2.09078 2.09275 2.10602 2.11219 2.11480 2.12892 2.13372 2.13871 2.14677 2.14794 2.15589 2.16223 2.16857 2.17816 2.17926 2.19577 2.20219 2.20747 2.21069 2.21223 2.21234 2.22213 2.22672 2.22944 2.23226 2.23816 2.24400 2.24540 2.25440 2.25925 2.26307 2.26666 2.26852 2.27394 2.27800 2.28255 2.29055 2.29833 2.30866 2.31625 2.32405 2.32887 2.33365 2.33893 2.36680 2.38433 2.43189 2.43446 2.44224 2.44825 2.45726 2.45995 2.46615 2.47092 2.47690 2.49366 2.52911 2.55340 2.59065 2.59745 2.61388 2.62852 2.64650 2.65072 2.66220 2.67015 2.67505 2.67805 2.68088 2.68787 2.70035 2.70700 2.71646 2.72958 2.75028 2.76246 2.76424 2.77289 2.79243 2.79567 2.79983 2.80503 2.80820 2.82893 2.88992 2.95808 2.96221 2.96309 2.96645 2.98150 2.98775 2.99365 2.99935 3.01327 3.03135 3.04634 3.07296 3.08514 3.09285 3.10335 3.10588 3.10743 3.12384 3.12989 3.20507 3.40740 3.41250 6.34316 10.36969 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 C C C C C H C H C H H H Rh Rh O O O O O O O O C C C C C C C C H H H H H H H H H H H H C O O C C H H H C H H H C H H H S C H H C F F F C C H -0.421542 0.099696 -0.169494 -0.164170 -0.133576 0.141758 -0.140689 0.215738 -0.122722 0.129261 0.129622 0.129850 0.407458 0.491426 -0.507949 -0.481508 -0.522302 -0.501755 -0.493731 -0.490146 -0.495776 -0.498648 0.663472 0.664950 0.673372 0.667228 -0.536900 -0.537496 -0.540387 -0.536863 0.184659 0.185212 0.182335 0.180496 0.186457 0.185070 0.184331 0.177264 0.189772 0.185922 0.182363 0.182157 0.677630 -0.499854 -0.452265 0.320187 -0.460893 0.166350 0.141247 0.160660 -0.475180 0.144264 0.183004 0.150440 -0.473982 0.184195 0.138416 0.165809 0.527068 -0.664735 0.288055 0.286199 0.756976 -0.249885 -0.210420 -0.260393 0.391330 -0.463985 0.205548 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 43 44 45 46 47 51 55 59 60 63 64 65 66 67 68 C C C C C C C Rh Rh O O O O O O O O C C C C C C C C C O O C C C C S C C F F F C C -0.421542 0.099696 -0.027736 0.051567 -0.004315 -0.011067 0.007128 0.407458 0.491426 -0.507949 -0.481508 -0.522302 -0.501755 -0.493731 -0.490146 -0.495776 -0.498648 0.663472 0.664950 0.673372 0.667228 0.015305 0.014527 0.010980 0.013579 0.677630 -0.499854 -0.452265 0.320187 0.007363 0.002527 0.014438 0.527068 -0.090481 0.756976 -0.249885 -0.210420 -0.260393 0.391330 -0.258437 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 C C C C C H C H C H H H Rh Rh O O O O O O O O C C C C C C C C H H H H H H H H H H H H C O O C C H H H C H H H C H H H S C H H C F F F C C H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.00000 -0.2007 -0.1931 0.9604 -0.3225 0.9387 0.1214 0.925 0.2854 0.2507 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 C 13 0.9667 0.2156 0.1377 -0.2545 0.754 0.6056 0.0267 -0.6205 0.7837 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 C 13 0.0789 -0.2811 0.9564 0.8801 0.4702 0.0656 -0.4681 0.8366 0.2845 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 C 13 0.8331 -0.1314 -0.5373 0.435 0.7556 0.4897 0.3416 -0.6417 0.6867 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 C 13 0.8422 0.4585 0.2836 -0.3921 0.882 -0.2615 -0.3701 0.109 0.9226 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 C 13 0.1504 -0.062 0.9867 0.3664 0.9304 0.0026 0.9182 -0.3612 -0.1626 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 H 1 0.1377 0.9903 -0.0189 0.7773 -0.0962 0.6218 -0.6139 0.1003 0.783 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7 C 13 0.7686 -0.1504 -0.6218 0.4685 0.7942 0.3869 0.4357 -0.5887 0.6809 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8 H 1 0.9424 -0.2925 0.1622 -0.1995 -0.1025 0.9745 0.2684 0.9508 0.155 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 C 13 0.91 -0.4051 0.088 0.3981 0.9132 0.0872 -0.1157 -0.0443 0.9923 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 H 1 0.3473 0.9226 0.1677 0.7912 -0.1923 -0.5806 0.5034 -0.3344 0.7967 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11 H 1 0.5878 -0.1608 0.7929 0.2728 0.962 -0.0071 0.7616 -0.2205 -0.6094 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12 H 1 0.0000 0.000 0.000 0.000 -0.2193 0.9425 -0.2520 0.0000 0.000 0.000 0.000 0.8492 0.0572 -0.5250 0.0000 0.000 0.000 0.000 0.9978 0.0389 -0.0535 0.0000 0.000 0.000 0.000 -0.0522 0.9598 -0.2759 0.0956 -0.2819 0.9547 -0.5087 0.8105 0.2903 0.8556 0.5134 0.066 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 15 O 17 0.0179 0.9486 -0.316 -0.3346 0.3035 0.8921 0.9422 0.0898 0.3228 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 16 O 17 0.101 0.9946 0.0229 0.9932 -0.1021 0.0561 -0.0582 -0.0171 0.9982 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 17 O 17 -0.4998 -0.1679 0.8497 0.8646 -0.0387 0.5009 -0.0512 0.985 0.1645 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 18 O 17 -0.0102 0.9661 -0.258 0.3416 0.2459 0.9071 0.9398 -0.0789 -0.3326 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 19 O 17 0.0193 0.1142 0.9933 0.0671 0.9911 -0.1152 0.9976 -0.0689 -0.0114 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 20 O 17 -0.0492 0.9711 0.2337 0.9938 0.071 -0.0859 0.1 -0.228 0.9685 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 21 O 17 -0.0121 0.1751 0.9845 0.9942 -0.1033 0.0306 0.107 0.9791 -0.1728 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 22 O 17 0.1492 0.9887 0.0133 -0.1703 0.0124 0.9853 0.974 -0.1492 0.1702 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 23 C 13 0.0563 0.9915 0.1169 0.1421 -0.1239 0.9821 0.9883 -0.0387 -0.1478 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 24 C 13 0.8941 0.0523 0.4448 0.1522 0.8986 -0.4116 -0.4212 0.4357 0.7954 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 25 C 13 0.0677 -0.0339 0.9971 0.9049 -0.4188 -0.0757 0.4202 0.9074 0.0024 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 26 C 13 -0.3165 0.8402 -0.4404 0.918 0.3883 0.081 -0.2391 0.3786 0.8942 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 27 C 13 -0.5773 0.1506 0.8025 0.8094 -0.0241 0.5867 0.1077 0.9883 -0.108 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 28 C 13 0.1469 0.9633 0.2245 0.9432 -0.0681 -0.325 0.2978 -0.2595 0.9187 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 29 C 13 0.9876 0.1424 -0.0665 0.0798 -0.0896 0.9928 -0.1354 0.9858 0.0998 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 30 C 13 0.9471 0.2192 -0.2342 0.2592 -0.0926 0.9614 -0.189 0.9713 0.1446 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 31 H 1 0.2322 -0.6546 0.7195 0.7238 0.6104 0.3218 0.6498 -0.446 -0.6155 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 32 H 1 0.4111 0.6746 0.6131 -0.2703 -0.5521 0.7887 0.8706 -0.49 -0.0446 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 33 H 1 0.8951 0.2578 -0.3638 0.0709 0.7233 0.6869 -0.4402 0.6407 -0.6291 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 34 H 1 -0.4184 -0.073 0.9053 0.8381 -0.4153 0.3538 0.3502 0.9067 0.2349 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 35 H 1 0.9968 0.018 -0.0781 -0.0333 0.9794 -0.199 0.0729 0.201 0.9769 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 36 H 1 0.043 0.9982 0.0413 0.6641 -0.0595 0.7453 0.7464 -0.0047 -0.6655 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 37 H 1 -0.389 -0.0314 0.9207 -0.0906 0.9959 -0.0043 0.9168 0.0851 0.3902 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 38 H 1 -0.5082 0.1791 0.8424 0.4146 0.9082 0.057 0.7549 -0.3782 0.5358 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 39 H 1 0.7985 -0.4131 0.438 -0.3882 0.2029 0.899 0.4602 0.8878 -0.0016 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 40 H 1 0.2962 0.7618 0.5762 0.9545 -0.2571 -0.1509 -0.0332 -0.5947 0.8033 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 41 H 1 -0.0141 0.9843 -0.1759 -0.5045 0.1449 0.8512 0.8633 0.1008 0.4945 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 42 H 1 0.2709 0.1984 0.942 0.2512 0.9301 -0.2681 0.9293 -0.3092 -0.2021 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 43 C 13 0.9961 0.0638 -0.0613 0.0513 0.148 0.9877 -0.0721 0.9869 -0.1441 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 44 O 17 -0.0373 0.7115 -0.7017 0.9789 -0.1153 -0.1689 0.2011 0.6932 0.6921 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 45 O 17 -0.2343 0.2547 0.9382 -0.0171 0.9638 -0.2659 0.972 0.0783 0.2215 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 46 C 13 -0.5662 0.795 -0.2176 0.6333 0.5886 0.5025 -0.5276 -0.1468 0.8367 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 47 C 13 -0.202 0.9691 0.1418 0.1724 -0.1073 0.9792 0.9641 0.2223 -0.1454 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 48 H 1 -0.1707 0.7938 -0.5837 0.042 0.5977 0.8006 0.9844 0.1121 -0.1353 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 49 H 1 -0.0463 0.912 -0.4077 0.7644 0.2951 0.5732 -0.6431 0.2851 0.7108 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 50 H 1 0.7291 0.0319 -0.6836 0.6754 -0.1948 0.7112 0.1105 0.9803 0.1636 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 51 C 13 0.7587 0.3847 -0.5258 0.4785 0.2187 0.8504 -0.4421 0.8968 0.0182 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 52 H 1 0.796 -0.0651 -0.6017 0.5639 -0.2815 0.7764 0.2199 0.9573 0.1874 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 53 H 1 -0.5895 -0.1724 0.7891 0.8077 -0.1365 0.5736 0.0088 0.9755 0.2197 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 54 H 1 0.1947 0.7957 -0.5736 0.6499 -0.5426 -0.5322 0.7347 0.2691 0.6227 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 55 C 13 -0.3192 -0.3461 0.8822 0.9206 0.1077 0.3753 -0.225 0.932 0.2843 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 56 H 1 0.3384 -0.4656 0.8178 0.8814 -0.1476 -0.4487 0.3297 0.8726 0.3604 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 57 H 1 -0.6878 0.725 0.0363 -0.4795 -0.4912 0.7272 0.545 0.4827 0.6855 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 58 H 1 -0.1275 0.7317 0.6696 0.9856 0.1691 0.0029 0.1111 -0.6603 0.7427 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 59 S 33 -0.2658 0.9551 -0.1308 0.964 0.263 -0.0389 0.0027 0.1365 0.9906 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 60 C 13 -0.0417 -0.6756 0.7361 0.9986 -0.0527 0.0081 0.0333 0.7354 0.6768 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 61 H 1 -0.0461 0.9988 -0.0155 0.4243 0.0337 0.9049 0.9043 0.0352 -0.4254 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 62 H 1 0.4212 0.5768 0.7 0.9049 -0.2156 -0.3669 -0.0607 0.7879 -0.6127 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 63 C 13 0.0127 0.9963 0.0846 -0.0384 -0.0841 0.9957 0.9992 -0.0158 0.0372 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 64 F 19 0.9839 -2.0E-4 0.179 -0.0367 0.9785 0.2028 -0.1752 -0.206 0.9627 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 65 F 19 0.9981 0.0132 -0.0598 0.0612 -0.1706 0.9834 -0.0028 0.9852 0.1711 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 66 F 19 0.226 0.9384 0.2613 -0.072 -0.2514 0.9652 0.9715 -0.237 0.0108 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 67 C 13 -0.3904 0.9138 -0.1123 0.6423 0.3577 0.6779 -0.6596 -0.1925 0.7265 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 68 C 13 -4.6144 -0.7289 -0.7433 4.7304 -270.6950 -236.1722 -240.7318 -3.3047 -0.1032 4.2522 -21.4954 13.0275 8.4679 -3.3047 -0.1032 4.2522 79.7886 -31.9671 36.4898 50.5957 -22.0595 11.9137 64.1191 -41.6474 -46.3813 -23.9064 -9594.2809 -7255.5841 -5709.5619 69.4341 -50.2776 163.9499 66.5611 23.6832 48.3395 -2740.9706 -2473.2745 -2082.5262 102.9217 194.5373 149.3752 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2601.0733054 0. 0. 0. 2.436E-9 6.574E-6 -15.9832422,9.689781,6.2934613,-2.2371894,0.6616751,3.2460009 C01 [X(C24H29F3O10Rh2S1)] -1.8253382 -0.2778664 -0.2335341 743.1220096000002 AuxInfo=1/0/N:68,47,51,55,67,9,5,7,3,4,60,2,1,43,46,63,64,65,66,44,45,59;27,23,15,19;28,24,16,22;29,25,17,20;30,26,18,21;13;14/E:(2,3,4)(7,8)(9,10)(17,18,19);4*(3,4);;/CRV:1.2,5.2,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,20.1,22.3;4*2.3,3-1,4-1;;/rA:69CC3C3C3C3HC3HC3HHHRhRhOOOOOOOOC3C3C3C3CCCCHHHHHHHHHHHHC3O1OCCHHHCHHHCHHHS3CHHCFFFC2C2H/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;s1;s13;s13;s13;s13;s13;s14;s14;s14;s14;s15s19;s16s22;s17s20;s18s21;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s1;s43;s43;s45;s46;s47;s47;s47;s46;s51;s51;s51;s46;s55;s55;s55;s1;s59;s60;s60;s59;s63;s63;s63;s60;s67;s68;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-C4-80 CROIX93 Rh stay or go opt Rh-bound ylide propargyl EM64L-G09RevB.01 UB3LYP GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/GenECP Freq 2 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/GenECP Freq 1/8=5,10=4,29=7,30=1,38=1,40=1/1,3 2/12=2,40=1/2 3/5=7,6=2,11=2,14=-4,16=1,17=8,25=1,30=1,70=2,71=2,74=-5,82=7,116=2/1,2,3 4/5=101/1 5/5=2,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/8=5,10=4,30=1/3 99//99 Rh stay or go opt Rh-bound ylide propargyl Redundant internal coordinates taken from checkpoint file: 0 1 C C C C C H C H C H H H Rh Rh O O O O O O O O C C C C C C C C H H H H H H H H H H H H C O O C C H H H C H H H C H H H S C H H C F F F C C H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758894485 -2.4219709091 -3.7730811905 -1.8154738599 -4.4849268556 -4.2728509103 -2.5294141024 -0.7838518957 -3.8610116183 -5.5235604233 -2.0362427399 -4.4108598888 0.6923963378 3.1392398549 0.6249895362 0.6472017873 1.0271103948 1.0392378434 2.8793066785 3.2759151395 3.2865317352 2.9003061536 1.7152135436 1.7348733056 2.2169258028 2.2234958915 1.6088659509 1.6230791283 2.3528461272 2.3552475649 2.0308097271 2.2070719999 0.5715190217 1.7628390013 0.6443981601 2.4179241279 1.8750866964 1.8365861187 3.404171974 3.4010249745 1.9644947728 1.7572501359 -2.0602724058 -2.4745286542 -1.9183475547 -2.2606099627 -1.9361807086 -0.8784810876 -2.1558284213 -2.5324288931 -3.7544057981 -4.0250104123 -3.9986656125 -4.3549352006 -1.3766104798 -1.6086411137 -1.5385307522 -0.3223990176 -2.5381862513 -1.5257672369 -1.3410982778 -0.5779629112 -2.1763017278 -3.1525392368 -1.0076722687 -2.2154173834 -2.2739442338 -2.8939146089 -3.4383353023 0.0476485476 0.2113308915 0.6188214913 -0.0386608541 0.7879922829 0.8092267063 0.13555305 -0.3615479267 0.5486156581 1.106393704 -0.0549507897 0.6817224699 -0.0069789414 0.2546603673 0.8003892426 1.8680319732 -1.9199859608 -0.869394127 1.0540936906 -1.6420931514 -0.5752513887 2.1217503609 1.12739941 2.5052852109 -2.308892901 -0.9516990658 1.6521661444 3.8701591907 -3.7051305556 -1.546016828 2.6613814609 1.0195367051 1.6689953712 4.6431177795 3.9990417878 3.9929154302 -4.4271975648 -3.7596929178 -3.9625907284 -1.7578888844 -0.8330378222 -2.4588316579 1.1043906454 0.8347022598 2.3328429166 3.5416785469 4.6665575833 4.6382611618 5.6385192918 4.5640214449 3.5354445983 4.4919761245 2.7311415911 3.4169988802 3.6376287139 2.842230239 4.6063127459 3.5613542642 -1.4414224755 -1.9850737373 -1.0366448555 -2.3701569644 -2.8420589375 -2.8541119672 -2.7471300483 -3.9889629912 -2.9227023471 -3.69826062 -4.3858438647 0.1035638885 1.4223936122 1.4155107063 2.6612131691 2.6001998436 0.4684373992 3.8497734748 2.6918819616 3.8270388739 2.5656672036 4.7996848538 4.7551498596 0.0854137612 -0.0254864955 -1.8318598482 0.9613539638 -0.7531192682 1.9657707941 -1.9202842299 -0.844834543 1.8579909644 0.8244144197 -2.4118475469 1.1450579827 -1.0163628125 2.4338298902 -3.8298850123 1.7943968374 -1.5908574318 3.8214832195 -3.8764124699 -4.4937547506 -4.1663009148 1.0296673183 2.2594497997 2.5350606209 -0.9208284905 -2.5558679205 -1.7263569661 4.0494803287 4.556605261 3.8959515119 -0.8973542898 -2.0263277756 -0.4090955667 -1.186510349 -0.2007332169 0.076246399 -0.6554125975 0.7114986895 -1.530661208 -1.9921331804 -2.2267240573 -0.6219638313 -2.4322715912 -3.1419230855 -2.9192325165 -2.1510688232 -0.74000299 -2.2136173087 -2.7230242791 -1.8293927194 0.4486198741 1.3597566087 1.0637859422 -0.2424170995 -3.0248179002 -3.7115905488 -4.3185326673 /scratch/Gau-19645.chk 0.0000 399.224 -6.041 357.771 0.372 25.756 386.436 736.211 11.283 508.867 20.780 38.852 594.386 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C H C H C H H H 13 13 13 13 13 1 13 1 13 1 1 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 PT195458.200S Thu Dec 3 08:53:05 2020 -88.96426 -24.75841 -24.75550 -24.75498 -19.17802 -19.15112 -19.15077 -19.14943 -19.14690 -19.14611 -19.14594 -19.14481 -19.14239 -19.13172 -10.47961 -10.31436 -10.30954 -10.30620 -10.30493 -10.30198 -10.25321 -10.25031 -10.22880 -10.20759 -10.19992 -10.19892 -10.18752 -10.18703 -10.18553 -10.18357 -10.18225 -10.17955 -10.17889 -10.17675 -10.17485 -10.16934 -10.16906 -10.16537 -8.03597 -5.99885 -5.99684 -5.99166 -3.13260 -3.09946 -1.93428 -1.93378 -1.92525 -1.90536 -1.90509 -1.88514 -1.34381 -1.25529 -1.25385 -1.09508 -1.07464 -1.06959 -1.06769 -1.06557 -1.01083 -0.98849 -0.98395 -0.98110 -0.97954 -0.87962 -0.85235 -0.81518 -0.79418 -0.76541 -0.74290 -0.73860 -0.73521 -0.73328 -0.73153 -0.72749 -0.70992 -0.69384 -0.69205 -0.67853 -0.62422 -0.61837 -0.61613 -0.60518 -0.59672 -0.56762 -0.56151 -0.55289 -0.54787 -0.54114 -0.53901 -0.52240 -0.50972 -0.50665 -0.49990 -0.49520 -0.49133 -0.49047 -0.48492 -0.48057 -0.47621 -0.47296 -0.47177 -0.47115 -0.46686 -0.46501 -0.46318 -0.45891 -0.45738 -0.45438 -0.45323 -0.45249 -0.44976 -0.44844 -0.44552 -0.44384 -0.43634 -0.43064 -0.42936 -0.42044 -0.41650 -0.40853 -0.40527 -0.40377 -0.40220 -0.39948 -0.39780 -0.39424 -0.38837 -0.38484 -0.37992 -0.37915 -0.37096 -0.36850 -0.36679 -0.35912 -0.35203 -0.34989 -0.34868 -0.34414 -0.34219 -0.33841 -0.33616 -0.32804 -0.31146 -0.31072 -0.30886 -0.30657 -0.30159 -0.30140 -0.29970 -0.29367 -0.29251 -0.28834 -0.28769 -0.28385 -0.27941 -0.27179 -0.25378 -0.25334 -0.24938 -0.24854 -0.24610 -0.21519 -0.20394 -0.20283 -0.20243 -0.06792 -0.05164 -0.04566 -0.02240 -0.02023 -0.00232 0.00433 0.00959 0.01456 0.01711 0.02456 0.02902 0.03535 0.03813 0.03922 0.04206 0.04382 0.06848 0.07290 0.07541 0.07749 0.09169 0.10234 0.10529 0.11068 0.11407 0.12550 0.12900 0.13346 0.13625 0.14114 0.14699 0.15063 0.15629 0.15966 0.16359 0.16496 0.16665 0.16973 0.17148 0.17380 0.17660 0.17694 0.17766 0.18272 0.18499 0.18770 0.18841 0.18973 0.19323 0.19823 0.20347 0.20745 0.21345 0.21625 0.21745 0.22595 0.22654 0.22938 0.23335 0.24180 0.24219 0.24513 0.24915 0.25482 0.25811 0.26377 0.26769 0.28337 0.28933 0.29809 0.30995 0.31629 0.31846 0.32126 0.33126 0.35137 0.35652 0.35989 0.36482 0.37468 0.38432 0.39363 0.39543 0.40120 0.41260 0.42320 0.42798 0.43201 0.44004 0.44411 0.44931 0.45760 0.46844 0.47637 0.48474 0.49260 0.50263 0.50364 0.51715 0.51857 0.53017 0.53172 0.53691 0.54093 0.54588 0.54917 0.55515 0.55670 0.56198 0.56260 0.56947 0.57028 0.57347 0.57715 0.58225 0.58567 0.58741 0.59083 0.59380 0.59540 0.59919 0.60170 0.60644 0.60973 0.61298 0.61683 0.61860 0.62489 0.62873 0.63410 0.63804 0.64456 0.64890 0.64940 0.65528 0.66138 0.66742 0.66899 0.67079 0.68488 0.68713 0.69636 0.70013 0.70587 0.71219 0.72141 0.72684 0.73927 0.74878 0.74931 0.75947 0.76101 0.76579 0.76960 0.77373 0.78090 0.79682 0.80513 0.81596 0.81953 0.82703 0.82855 0.83458 0.83634 0.83840 0.84476 0.84936 0.85186 0.85910 0.86546 0.86622 0.86667 0.87016 0.87363 0.87437 0.88103 0.88673 0.88872 0.89577 0.89843 0.90214 0.90329 0.90923 0.91037 0.91749 0.92011 0.92726 0.92980 0.93143 0.93224 0.93813 0.94239 0.94942 0.95206 0.95578 0.96179 0.96464 0.97157 0.98435 0.99215 0.99712 0.99816 1.00390 1.01573 1.02382 1.02714 1.03934 1.04342 1.05006 1.05559 1.05969 1.06537 1.07086 1.07498 1.07986 1.09743 1.10076 1.10188 1.10963 1.11636 1.13045 1.13208 1.13562 1.14172 1.14741 1.15409 1.16722 1.17027 1.17550 1.18109 1.18874 1.19390 1.19655 1.19829 1.21177 1.22606 1.23417 1.23778 1.24627 1.26031 1.26609 1.28008 1.28776 1.28837 1.29491 1.30400 1.31341 1.31650 1.32099 1.33206 1.34266 1.34821 1.35317 1.35791 1.36383 1.37697 1.38122 1.38720 1.38881 1.39225 1.40624 1.40928 1.41397 1.41547 1.42193 1.42217 1.43196 1.43666 1.44489 1.45305 1.45693 1.46284 1.46754 1.47622 1.48889 1.49311 1.49673 1.49783 1.51381 1.51759 1.52056 1.52675 1.53405 1.53817 1.54326 1.54989 1.55946 1.56323 1.59744 1.60971 1.61808 1.62496 1.65375 1.66342 1.66760 1.67299 1.67848 1.69161 1.70110 1.70812 1.71196 1.72422 1.74209 1.74404 1.75926 1.75995 1.76327 1.77160 1.77776 1.77943 1.78274 1.78921 1.78998 1.79070 1.79695 1.81013 1.81732 1.82011 1.82597 1.82744 1.82807 1.83455 1.84160 1.85139 1.85749 1.85947 1.86516 1.86696 1.86740 1.87553 1.88046 1.88169 1.88804 1.89132 1.89774 1.90623 1.91639 1.92026 1.92158 1.92732 1.93835 1.94016 1.94457 1.94496 1.95170 1.95508 1.95938 1.96166 1.96659 1.96730 1.97657 1.98099 1.99011 1.99560 2.01125 2.02841 2.03189 2.03578 2.04504 2.05881 2.06436 2.07924 2.08309 2.09078 2.09275 2.10602 2.11219 2.11480 2.12892 2.13372 2.13871 2.14677 2.14794 2.15589 2.16223 2.16857 2.17816 2.17926 2.19577 2.20219 2.20747 2.21069 2.21223 2.21234 2.22213 2.22672 2.22944 2.23226 2.23816 2.24400 2.24540 2.25440 2.25925 2.26307 2.26666 2.26852 2.27394 2.27800 2.28255 2.29055 2.29833 2.30866 2.31625 2.32405 2.32887 2.33365 2.33893 2.36680 2.38433 2.43189 2.43446 2.44224 2.44825 2.45726 2.45995 2.46615 2.47092 2.47690 2.49366 2.52911 2.55340 2.59065 2.59745 2.61388 2.62852 2.64650 2.65072 2.66220 2.67015 2.67505 2.67805 2.68088 2.68787 2.70035 2.70700 2.71646 2.72958 2.75028 2.76246 2.76424 2.77289 2.79243 2.79567 2.79983 2.80503 2.80820 2.82893 2.88992 2.95808 2.96221 2.96309 2.96645 2.98150 2.98775 2.99365 2.99935 3.01327 3.03135 3.04634 3.07296 3.08514 3.09285 3.10335 3.10588 3.10743 3.12384 3.12989 3.20507 3.40740 3.41250 6.34316 10.36969 -88.96426 -24.75841 -24.75550 -24.75498 -19.17802 -19.15112 -19.15077 -19.14943 -19.14690 -19.14611 -19.14594 -19.14481 -19.14239 -19.13172 -10.47961 -10.31436 -10.30954 -10.30620 -10.30493 -10.30198 -10.25321 -10.25031 -10.22880 -10.20759 -10.19992 -10.19892 -10.18752 -10.18703 -10.18553 -10.18357 -10.18225 -10.17955 -10.17889 -10.17675 -10.17485 -10.16934 -10.16906 -10.16537 -8.03597 -5.99885 -5.99684 -5.99166 -3.13260 -3.09946 -1.93428 -1.93378 -1.92525 -1.90536 -1.90509 -1.88514 -1.34381 -1.25529 -1.25385 -1.09508 -1.07464 -1.06959 -1.06769 -1.06557 -1.01083 -0.98849 -0.98395 -0.98110 -0.97954 -0.87962 -0.85235 -0.81518 -0.79418 -0.76541 -0.74290 -0.73860 -0.73521 -0.73328 -0.73153 -0.72749 -0.70992 -0.69384 -0.69205 -0.67853 -0.62422 -0.61837 -0.61613 -0.60518 -0.59672 -0.56762 -0.56151 -0.55289 -0.54787 -0.54114 -0.53901 -0.52240 -0.50972 -0.50665 -0.49990 -0.49520 -0.49133 -0.49047 -0.48492 -0.48057 -0.47621 -0.47296 -0.47177 -0.47115 -0.46686 -0.46501 -0.46318 -0.45891 -0.45738 -0.45438 -0.45323 -0.45249 -0.44976 -0.44844 -0.44552 -0.44384 -0.43634 -0.43064 -0.42936 -0.42044 -0.41650 -0.40853 -0.40527 -0.40377 -0.40220 -0.39948 -0.39780 -0.39424 -0.38837 -0.38484 -0.37992 -0.37915 -0.37096 -0.36850 -0.36679 -0.35912 -0.35203 -0.34989 -0.34868 -0.34414 -0.34219 -0.33841 -0.33616 -0.32804 -0.31146 -0.31072 -0.30886 -0.30657 -0.30159 -0.30140 -0.29970 -0.29367 -0.29251 -0.28834 -0.28769 -0.28385 -0.27941 -0.27179 -0.25378 -0.25334 -0.24938 -0.24854 -0.24610 -0.21519 -0.20394 -0.20283 -0.20243 -0.06792 -0.05164 -0.04566 -0.02240 -0.02023 -0.00232 0.00433 0.00959 0.01456 0.01711 0.02456 0.02902 0.03535 0.03813 0.03922 0.04206 0.04382 0.06848 0.07290 0.07541 0.07749 0.09169 0.10234 0.10529 0.11068 0.11407 0.12550 0.12900 0.13346 0.13625 0.14114 0.14699 0.15063 0.15629 0.15966 0.16359 0.16496 0.16665 0.16973 0.17148 0.17380 0.17660 0.17694 0.17766 0.18272 0.18499 0.18770 0.18841 0.18973 0.19323 0.19823 0.20347 0.20745 0.21345 0.21625 0.21745 0.22595 0.22654 0.22938 0.23335 0.24180 0.24219 0.24513 0.24915 0.25482 0.25811 0.26377 0.26769 0.28337 0.28933 0.29809 0.30995 0.31629 0.31846 0.32126 0.33126 0.35137 0.35652 0.35989 0.36482 0.37468 0.38432 0.39363 0.39543 0.40120 0.41260 0.42320 0.42798 0.43201 0.44004 0.44411 0.44931 0.45760 0.46844 0.47637 0.48474 0.49260 0.50263 0.50364 0.51715 0.51857 0.53017 0.53172 0.53691 0.54093 0.54588 0.54917 0.55515 0.55670 0.56198 0.56260 0.56947 0.57028 0.57347 0.57715 0.58225 0.58567 0.58741 0.59083 0.59380 0.59540 0.59919 0.60170 0.60644 0.60973 0.61298 0.61683 0.61860 0.62489 0.62873 0.63410 0.63804 0.64456 0.64890 0.64940 0.65528 0.66138 0.66742 0.66899 0.67079 0.68488 0.68713 0.69636 0.70013 0.70587 0.71219 0.72141 0.72684 0.73927 0.74878 0.74931 0.75947 0.76101 0.76579 0.76960 0.77373 0.78090 0.79682 0.80513 0.81596 0.81953 0.82703 0.82855 0.83458 0.83634 0.83840 0.84476 0.84936 0.85186 0.85910 0.86546 0.86622 0.86667 0.87016 0.87363 0.87437 0.88103 0.88673 0.88872 0.89577 0.89843 0.90214 0.90329 0.90923 0.91037 0.91749 0.92011 0.92726 0.92980 0.93143 0.93224 0.93813 0.94239 0.94942 0.95206 0.95578 0.96179 0.96464 0.97157 0.98435 0.99215 0.99712 0.99816 1.00390 1.01573 1.02382 1.02714 1.03934 1.04342 1.05006 1.05559 1.05969 1.06537 1.07086 1.07498 1.07986 1.09743 1.10076 1.10188 1.10963 1.11636 1.13045 1.13208 1.13562 1.14172 1.14741 1.15409 1.16722 1.17027 1.17550 1.18109 1.18874 1.19390 1.19655 1.19829 1.21177 1.22606 1.23417 1.23778 1.24627 1.26031 1.26609 1.28008 1.28776 1.28837 1.29491 1.30400 1.31341 1.31650 1.32099 1.33206 1.34266 1.34821 1.35317 1.35791 1.36383 1.37697 1.38122 1.38720 1.38881 1.39225 1.40624 1.40928 1.41397 1.41547 1.42193 1.42217 1.43196 1.43666 1.44489 1.45305 1.45693 1.46284 1.46754 1.47622 1.48889 1.49311 1.49673 1.49783 1.51381 1.51759 1.52056 1.52675 1.53405 1.53817 1.54326 1.54989 1.55946 1.56323 1.59744 1.60971 1.61808 1.62496 1.65375 1.66342 1.66760 1.67299 1.67848 1.69161 1.70110 1.70812 1.71196 1.72422 1.74209 1.74404 1.75926 1.75995 1.76327 1.77160 1.77776 1.77943 1.78274 1.78921 1.78998 1.79070 1.79695 1.81013 1.81732 1.82011 1.82597 1.82744 1.82807 1.83455 1.84160 1.85139 1.85749 1.85947 1.86516 1.86696 1.86740 1.87553 1.88046 1.88169 1.88804 1.89132 1.89774 1.90623 1.91639 1.92026 1.92158 1.92732 1.93835 1.94016 1.94457 1.94496 1.95170 1.95508 1.95938 1.96166 1.96659 1.96730 1.97657 1.98099 1.99011 1.99560 2.01125 2.02841 2.03189 2.03578 2.04504 2.05881 2.06436 2.07924 2.08309 2.09078 2.09275 2.10602 2.11219 2.11480 2.12892 2.13372 2.13871 2.14677 2.14794 2.15589 2.16223 2.16857 2.17816 2.17926 2.19577 2.20219 2.20747 2.21069 2.21223 2.21234 2.22213 2.22672 2.22944 2.23226 2.23816 2.24400 2.24540 2.25440 2.25925 2.26307 2.26666 2.26852 2.27394 2.27800 2.28255 2.29055 2.29833 2.30866 2.31625 2.32405 2.32887 2.33365 2.33893 2.36680 2.38433 2.43189 2.43446 2.44224 2.44825 2.45726 2.45995 2.46615 2.47092 2.47690 2.49366 2.52911 2.55340 2.59065 2.59745 2.61388 2.62852 2.64650 2.65072 2.66220 2.67015 2.67505 2.67805 2.68088 2.68787 2.70035 2.70700 2.71646 2.72958 2.75028 2.76246 2.76424 2.77289 2.79243 2.79567 2.79983 2.80503 2.80820 2.82893 2.88992 2.95808 2.96221 2.96309 2.96645 2.98150 2.98775 2.99365 2.99935 3.01327 3.03135 3.04634 3.07296 3.08514 3.09285 3.10335 3.10588 3.10743 3.12384 3.12989 3.20507 3.40740 3.41250 6.34316 10.36969 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 C C C C C H C H C H H H Rh Rh O O O O O O O O C C C C C C C C H H H H H H H H H H H H C O O C C H H H C H H H C H H H S C H H C F F F C C H -0.421542 0.099696 -0.169494 -0.164170 -0.133576 0.141758 -0.140689 0.215738 -0.122722 0.129261 0.129622 0.129850 0.407457 0.491425 -0.507949 -0.481507 -0.522302 -0.501755 -0.493731 -0.490145 -0.495776 -0.498649 0.663472 0.664951 0.673372 0.667228 -0.536900 -0.537496 -0.540387 -0.536863 0.184659 0.185212 0.182335 0.180496 0.186457 0.185070 0.184331 0.177264 0.189772 0.185922 0.182363 0.182157 0.677630 -0.499854 -0.452265 0.320187 -0.460893 0.166350 0.141247 0.160660 -0.475180 0.144264 0.183004 0.150440 -0.473982 0.184195 0.138416 0.165809 0.527068 -0.664736 0.288055 0.286199 0.756976 -0.249885 -0.210420 -0.260393 0.391330 -0.463985 0.205548 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 43 44 45 46 47 51 55 59 60 63 64 65 66 67 68 C C C C C C C Rh Rh O O O O O O O O C C C C C C C C C O O C C C C S C C F F F C C -0.421542 0.099696 -0.027736 0.051568 -0.004316 -0.011067 0.007128 0.407457 0.491425 -0.507949 -0.481507 -0.522302 -0.501755 -0.493731 -0.490145 -0.495776 -0.498649 0.663472 0.664951 0.673372 0.667228 0.015305 0.014527 0.010980 0.013579 0.677630 -0.499854 -0.452265 0.320187 0.007363 0.002527 0.014439 0.527068 -0.090481 0.756976 -0.249885 -0.210420 -0.260393 0.391330 -0.258437 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 C C C C C H C H C H H H Rh Rh O O O O O O O O C C C C C C C C H H H H H H H H H H H H C O O C C H H H C H H H C H H H S C H H C F F F C C H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.00000 -0.1438 0.7821 0.6064 -0.3958 -0.6071 0.6891 0.907 -0.1409 0.3969 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 C 13 0.9565 0.2274 0.1828 -0.1905 0.9613 -0.1989 -0.221 0.1554 0.9628 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 C 13 0.9808 0.1525 0.1216 -0.0442 0.7811 -0.6228 -0.19 0.6055 0.7728 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 C 13 0.3527 0.0406 0.9349 0.5258 0.8178 -0.2339 0.774 -0.5741 -0.2671 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 C 13 0.9553 0.0705 0.287 -0.2577 -0.2763 0.9259 -0.1446 0.9585 0.2458 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 C 13 0.8903 -0.0859 0.4471 0.0806 0.9963 0.0309 -0.4481 0.0085 0.8939 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 H 1 0.3691 0.9175 -0.1482 0.9177 -0.385 -0.098 0.147 0.0998 0.9841 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7 C 13 -0.3656 0.3773 0.8509 0.1143 0.9254 -0.3612 0.9237 0.0348 0.3815 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8 H 1 0.9755 -0.1952 0.1016 0.1767 0.97 0.1669 -0.1311 -0.1449 0.9807 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 C 13 0.859 -0.5116 -0.0211 0.4958 0.8413 -0.2153 0.1279 0.1745 0.9763 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 H 1 0.1889 -0.1498 0.9705 0.3778 0.9233 0.069 0.9064 -0.3536 -0.231 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11 H 1 0.088 0.996 0.0132 0.8789 -0.0839 0.4695 -0.4688 0.0297 0.8828 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12 H 1 0.0000 0.000 0.000 0.000 -0.0311 -0.4095 0.9118 0.0000 0.000 0.000 0.000 0.5974 0.7237 0.3455 0.0000 0.000 0.000 0.000 0.9913 0.1062 0.0782 0.0000 0.000 0.000 0.000 -0.0966 0.9883 -0.1176 -0.1017 0.9823 0.1572 -0.4784 -0.1869 0.8581 0.8723 0.012 0.4889 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 15 O 17 -0.3848 0.9162 -0.112 0.9213 0.3887 0.0145 -0.0568 0.0976 0.9936 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 16 O 17 0.0258 0.9961 -0.0839 0.9981 -0.0304 -0.054 0.0564 0.0824 0.995 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 17 O 17 0.0642 -0.2735 0.9597 0.9517 0.3062 0.0236 -0.3003 0.9118 0.28 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 18 O 17 -0.0072 0.999 -0.0452 0.8496 0.0299 0.5266 -0.5274 0.0346 0.8489 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 19 O 17 -0.0092 -0.1234 0.9923 0.9999 -0.0141 0.0076 0.013 0.9923 0.1235 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 20 O 17 -0.3712 -0.131 0.9193 0.1046 0.9778 0.1816 0.9226 -0.1636 0.3492 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 21 O 17 0.9656 0.0845 -0.2458 0.2459 0.0092 0.9693 -0.0841 0.9964 0.0119 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 22 O 17 0.9302 0.305 -0.2042 -0.3668 0.7938 -0.4852 0.0142 0.5262 0.8502 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 23 C 13 0.0488 -0.5646 0.8239 -0.3201 0.7726 0.5483 0.9461 0.2905 0.143 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 24 C 13 0.4479 0.894 0.0139 0.712 -0.3661 0.5992 -0.5407 0.2585 0.8005 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 25 C 13 -0.5525 -0.2684 0.7891 0.2569 0.8458 0.4675 0.7929 -0.461 0.3984 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 26 C 13 -0.2195 0.7597 0.6121 -0.1459 -0.6459 0.7494 0.9646 0.0752 0.2526 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 27 C 13 0.1013 0.9551 -0.2786 -0.4532 0.2936 0.8417 0.8856 0.041 0.4626 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 28 C 13 -0.0106 0.9943 -0.1063 0.7858 -0.0575 -0.6158 0.6184 0.0901 0.7807 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 29 C 13 0.6422 0.6119 -0.4618 0.7267 -0.2943 0.6207 -0.2439 0.7342 0.6336 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 30 C 13 -0.4241 0.6529 0.6276 0.3851 -0.4972 0.7775 0.8197 0.5714 -0.0406 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 31 H 1 0.1065 0.942 0.3182 0.3265 -0.3354 0.8837 0.9392 0.0097 -0.3433 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 32 H 1 -0.638 -0.0461 0.7686 0.0215 0.9968 0.0776 0.7697 -0.0661 0.635 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 33 H 1 0.4855 0.6772 -0.5529 -0.257 0.715 0.6502 0.8356 -0.1735 0.5211 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 34 H 1 -0.4673 -0.4169 0.7796 0.064 0.8636 0.5002 0.8818 -0.2836 0.3769 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 35 H 1 -0.3189 0.7441 -0.587 -0.6432 0.285 0.7106 0.6961 0.6042 0.3878 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 36 H 1 0.6777 0.7317 0.0724 0.709 -0.6242 -0.3284 0.1951 -0.2739 0.9418 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 37 H 1 0.0827 0.9683 -0.2358 0.8361 -0.1961 -0.5124 0.5424 0.1548 0.8258 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 38 H 1 -0.6182 0.1534 0.7709 0.2377 0.9713 -0.0028 0.7492 -0.1815 0.637 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 39 H 1 0.8166 0.5394 0.2056 -0.091 -0.2315 0.9686 -0.57 0.8096 0.14 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 40 H 1 0.215 0.885 0.4131 0.2609 -0.4596 0.8489 0.9411 -0.0747 -0.3297 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 41 H 1 0.5533 0.7547 -0.3526 0.8316 -0.4758 0.2866 -0.0485 0.4517 0.8908 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 42 H 1 0.2888 0.8558 0.4291 0.6501 -0.5043 0.5684 0.7028 0.1148 -0.702 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 43 C 13 -0.0156 0.9999 -0.0059 0.5464 0.0135 0.8374 0.8374 0.0099 -0.5466 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 44 O 17 0.9958 -0.0649 0.0642 0.0911 0.7541 -0.6504 -0.0062 0.6536 0.7568 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 45 O 17 0.1898 0.8737 -0.448 -0.4781 0.4807 0.7351 0.8575 0.0747 0.509 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 46 C 13 -0.1046 0.9802 0.1682 0.8453 -0.0015 0.5342 -0.5239 -0.198 0.8285 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 47 C 13 0.7141 -0.1349 0.6869 -0.1639 0.9218 0.3514 0.6806 0.3635 -0.6361 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 48 H 1 -0.3393 0.9288 -0.1488 0.7921 0.3675 0.4874 -0.5074 -0.0475 0.8604 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 49 H 1 0.0028 0.896 -0.4441 0.6782 0.3247 0.6593 0.7349 -0.303 -0.6067 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 50 H 1 0.8896 0.0033 -0.4567 -0.0271 0.9986 -0.0456 0.4559 0.053 0.8885 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 51 C 13 -0.354 -0.2838 0.8912 0.8732 0.2409 0.4236 -0.3349 0.9281 0.1625 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 52 H 1 -0.1439 -3.0E-4 0.9896 0.9668 -0.2134 0.1405 0.2111 0.977 0.031 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 53 H 1 0.7205 0.0397 -0.6924 -0.2893 0.9245 -0.2481 0.6303 0.3791 0.6776 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 54 H 1 0.9387 -0.1056 -0.3282 0.2797 -0.3235 0.9039 0.2017 0.9403 0.2741 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 55 C 13 0.6481 -0.2054 0.7334 0.7365 0.4142 -0.5348 -0.1939 0.8867 0.4197 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 56 H 1 0.338 -0.3452 0.8756 0.9133 -0.1043 -0.3936 0.2272 0.9327 0.28 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 57 H 1 0.9597 -0.1434 -0.2418 0.0452 0.9276 -0.3708 0.2775 0.3449 0.8967 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 58 H 1 -0.0205 0.7 0.7139 0.9997 0.0233 0.0059 -0.0125 0.7138 -0.7003 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 59 S 33 0.3545 0.9191 -0.172 0.5508 -0.0566 0.8327 0.7556 -0.3899 -0.5264 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 60 C 13 0.8612 0.1328 -0.4905 0.429 0.3275 0.8418 -0.2725 0.9355 -0.2251 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 61 H 1 0.2652 0.9504 -0.1624 -0.5649 0.2897 0.7726 0.7814 -0.1132 0.6137 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 62 H 1 0.6998 -0.3667 -0.613 0.3393 0.9258 -0.1665 0.6286 -0.0915 0.7723 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 63 C 13 -0.0122 -0.0051 0.9999 0.9762 0.2164 0.013 -0.2165 0.9763 0.0023 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 64 F 19 -0.2451 -0.0365 0.9688 0.9694 0.0074 0.2455 -0.0162 0.9993 0.0335 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 65 F 19 0.0369 0.9973 -0.0629 0.9943 -0.043 -0.098 0.1005 0.0589 0.9932 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 66 F 19 0.8841 0.2777 -0.3759 0.4103 -0.0761 0.9088 -0.2238 0.9576 0.1813 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 67 C 13 0.1499 -0.6511 0.744 0.7406 -0.4246 -0.5208 0.655 0.6291 0.4186 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 68 C 13 -4.6144 -0.7289 -0.7433 4.7304 -270.6951 -236.1722 -240.7318 -3.3047 -0.1032 4.2522 -21.4954 13.0275 8.4679 -3.3047 -0.1032 4.2522 79.7888 -31.9672 36.4898 50.5956 -22.0596 11.9136 64.1191 -41.6474 -46.3813 -23.9064 -9594.2814 -7255.5838 -5709.5617 69.4342 -50.2771 163.9500 66.5613 23.6834 48.3396 -2740.9705 -2473.2745 -2082.5259 102.9217 194.5375 149.3754 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2601.0733054 0. 0. 0. 1.278E-9 6.575E-6 0.5099195 0.5566428 C01 [X(C24H29F3O10Rh2S1)] -1.8253364 -0.2778677 -0.2335328 -0.3864837 0.4426993 -0.0915813 0.3052755 0.2828522 0.5944017 -0.3529016 0.5479229 0.1982015 -0.1978904 -0.0723926 0.0932192 -0.0093535 -0.1786632 -0.1379191 -0.1510113 -0.0798872 -0.0198103 -0.0361915 -0.0684811 -0.0912864 -0.0138734 -0.0728954 -0.0115672 0.2119085 -0.0521261 -0.0094805 -0.0617539 0.0271702 0.0752468 0.0235904 -0.076259 -0.0551373 -0.0594365 0.0521772 -0.0149775 0.1130845 -0.0776957 0.0042165 -0.0560015 -0.0778637 0.0072665 0.0181247 -0.0148509 -0.1542981 0.0739089 0.0215612 -0.0560874 0.005929 0.0953702 0.01204 -0.0601783 0.0281703 -0.0706223 -0.0866933 0.0090075 0.1420461 -0.0107645 -0.085799 -0.0311223 0.120663 -0.052182 0.1116267 0.2255989 -0.0045627 -0.052764 -0.0344833 0.0857322 0.0111212 -0.0679721 0.0041973 0.0825258 0.0112006 -0.0296845 -0.0584779 -0.0300307 -0.0754967 0.0137569 -0.0680586 0.002695 0.1020483 -0.1217487 0.0645309 0.024854 0.071796 0.0809188 -0.0080694 0.0036309 0.0036661 0.0461713 0.0265278 0.0274044 -0.0793104 0.022983 0.0915495 0.0344656 -0.0378665 0.0214273 -0.0956075 0.0079555 0.022499 0.0897769 0.0254677 0.0938012 -0.0245276 0.0997015 -0.0192759 -0.0869208 1.3778073 -0.1475646 0.0916304 -0.1229994 1.0280555 -0.0179485 -0.0205252 0.0070379 1.0568468 -0.5785746 -0.1660865 0.0517493 -0.1898992 1.282385 0.0008342 0.1032397 0.0058631 1.263721 -0.6750697 -0.1465513 0.3239588 -0.1171213 -0.3721085 0.3849433 0.2536555 0.3650641 -1.0048085 -0.6281503 -0.3327078 -0.1209834 -0.2691823 -1.0180868 -0.3579896 -0.0858218 -0.3529036 -0.3246714 -0.9808229 0.3348557 0.1383018 0.342656 -0.9649398 -0.3353477 0.1169084 -0.3702848 -0.3631919 -0.9451812 0.172518 -0.4008347 0.1635108 -0.3373128 0.3058736 -0.3599917 0.3293998 -0.9738479 -0.6710541 0.0739552 -0.2269116 -0.0292386 -0.3208497 0.3093996 -0.065995 0.3405451 -0.9863287 -0.6824128 -0.1760443 -0.0420907 0.0168713 -1.0351062 -0.3395318 0.0748401 -0.3379035 -0.3079498 -0.6846284 -0.0843832 0.1293971 -0.0409015 -0.3559751 0.3859518 -0.0695909 0.3785704 -0.9981146 -0.6774379 0.2122406 0.1247845 0.0212439 -0.9677648 -0.3521629 0.0760758 -0.3729194 -0.3577434 1.1246574 0.0908599 -0.1355806 0.1431903 0.3551264 -0.3876023 -0.1837138 -0.4041217 1.1616497 1.1213128 0.14966 0.0087901 0.2175481 1.1535797 0.4214563 0.0045336 0.3991325 0.3683648 1.2667687 -0.0620468 -0.0886898 -0.248411 1.1255083 0.3584682 -0.2169292 0.3804133 0.3340517 1.2463949 -0.0025432 0.156165 -0.0011251 0.3632628 -0.3793569 0.3247753 -0.4185838 1.1457304 0.0990137 -0.0236954 0.0431009 0.0014537 -0.0070912 0.1062776 0.0349161 0.1083048 -0.2528673 0.0938179 -0.0267867 -0.0107152 -0.0189557 -0.2466377 -0.1229613 -0.0181464 -0.0815886 0.0043769 0.1026735 -0.0021891 -0.0042216 0.0585941 -0.2262281 -0.1099339 0.0250835 -0.1176426 -0.0053218 0.106682 0.0055898 0.00415 0.0200394 0.0167138 0.0746445 -0.057311 0.1151677 -0.2497425 0.0682833 -0.0474851 -0.0197315 -0.0495468 -0.0489729 0.0375037 -0.0248102 0.0050165 0.0259453 0.0281122 0.0588892 0.0405551 0.0670588 0.0222787 -0.0498717 0.0281347 -0.0097922 -0.0203376 -0.0562267 0.0090149 -0.0630735 -0.0239754 0.0638806 0.0173705 -0.0164681 0.0263023 0.0298861 0.0942306 0.0075595 0.0283746 0.0012954 -0.0463332 0.0309085 0.0175357 0.0560711 -0.0223289 -0.0404392 0.0326943 0.0575692 -0.0193435 0.0307336 -0.0143747 0.0513769 -0.0319973 0.0477276 -0.0107078 -0.0083624 -0.0773327 0.0257268 0.0316678 -0.0146996 -0.0663149 -0.0541674 0.002938 0.0443697 -0.0467916 0.0540392 -0.0109835 -0.0190321 0.0178542 0.0551076 0.0467145 0.0067884 0.0390977 0.0028906 -0.0805452 0.0301008 0.0228358 -0.00184 -0.0561493 -0.0278819 -0.0370079 -0.0590746 0.0594979 0.0278408 0.0110381 0.0205915 -0.022772 0.0066618 -0.0232615 0.0689608 -0.0626777 0.0379474 -0.0561073 0.0207551 0.0581224 0.0354312 -0.0076476 0.0271527 0.0237641 0.058495 0.0490303 0.0419732 0.0518083 -0.0050972 -0.042769 0.010003 -0.0243338 -0.0274179 0.0274091 -0.0764907 -0.0012048 -0.054753 -0.0283445 0.0358953 -0.0310167 0.0034578 0.0337486 0.2958845 0.0842641 0.2127806 -0.6977296 1.9430591 -0.3262468 0.7096503 0.25357 0.8562701 -0.409956 -0.1009512 -0.1730491 0.0529159 -1.0171986 0.1302025 -0.5051502 -0.1359148 -0.8660795 -0.3284586 0.044429 -0.0339623 0.4456622 -2.0893718 0.2685758 -0.0448536 -0.001187 -0.43771 0.4545529 -0.1674324 0.0451027 -0.2624575 1.1565975 -0.2401922 0.0954633 -0.3517351 0.4081969 0.0393654 -0.0470336 -0.0175236 0.0015167 -0.0010626 -0.0270076 -0.0225611 -0.0650414 0.0031517 -0.1126162 -0.0055347 -0.0464189 -0.0111859 0.0711337 -0.0134495 -0.017565 -0.0300612 0.0346514 0.0463534 0.0465024 -0.0205383 0.0432424 -0.1262769 0.0531294 -0.031037 0.0944458 0.0132681 0.0061816 -0.0119281 0.0803501 -0.0295512 0.0645304 0.0086281 0.0698154 -0.0188985 -0.0700684 -0.0884773 0.0390705 -0.0661246 -0.0172217 -0.0703405 -0.0129231 -0.036952 0.0261626 0.0185738 0.031586 0.0525064 -0.0105676 0.0813126 -0.1205209 0.0972454 -0.0319087 0.0891061 0.0319611 0.0586982 -0.0599512 0.003927 -0.0689809 0.0325482 -0.0805975 -0.0072179 -0.0874617 0.0270449 -0.0234629 -0.0217655 0.0639797 -0.0347366 0.0826573 0.0046193 0.0969642 0.0103502 -0.0745384 -0.0227519 -0.0255063 0.0651109 0.0336774 -0.042452 -0.0374851 0.0105581 0.0269674 -0.0629984 0.0622999 -0.0210996 -0.0059062 -0.0157004 0.03181 -0.0970377 0.0286718 -0.1089561 0.0154645 0.0472168 0.0340255 -0.009417 0.0475698 -0.1363436 0.1140853 -0.0069601 0.0979283 0.017814 -0.1257785 0.0221597 -0.0165409 -0.0227353 0.0977342 -0.0130692 -0.0408922 0.004249 0.017846 -0.0177261 -0.253984 -0.0854283 -0.0159983 0.2117028 -0.1269148 0.0053889 -0.267209 -0.0142188 -0.0437907 -0.0931761 -0.1616671 0.1347115 0.0693135 0.1711535 0.0747348 0.3841183 0.5138207 0.1188715 -0.0270868 0.0074536 -0.0006731 0.1117706 -0.0164993 -0.0009209 -0.0131442 0.0280182 0.3265299 0.1000832 0.1204773 0.0281627 0.0374545 -0.0549891 0.1125277 -0.0435461 -0.0112605 1.3799801 0.2118367 -0.0572545 0.2828597 1.7733978 -0.123262 -0.2130775 -0.3109298 1.352545 -0.5212791 -0.1254425 0.2877669 -0.0961242 -0.3613594 0.115843 0.3612788 0.1831227 -0.572615 -0.5807943 0.015967 -0.2129886 -0.025422 -0.3802531 0.0726792 -0.1723465 0.1309005 -0.3795118 -0.2142934 -0.0104691 0.0110964 -0.1498684 -0.9555608 -0.1284435 -0.0042885 -0.1417746 -0.3568053 -0.0817838 0.0460241 0.0820574 0.037924 -0.0630041 -0.0451854 0.056779 -0.0725828 -0.1513015 -0.2166353 -0.0520406 -0.0804071 -0.0539496 -0.2867338 -0.1022917 -0.0698896 -0.094886 -0.3066157 0.2061011 0.0170029 0.0234819 0.0157906 0.2286599 0.031073 0.0247687 0.0336419 0.2334203 399.1869158|-5.3820381|357.6861493|0.0564832|25.8657043|386.5590648 743.1220096000002 AuxInfo=1/0/N:68,47,51,55,67,9,5,7,3,4,60,2,1,43,46,63,64,65,66,44,45,59;27,23,15,19;28,24,16,22;29,25,17,20;30,26,18,21;13;14/E:(2,3,4)(7,8)(9,10)(17,18,19);4*(3,4);;/CRV:1.2,5.2,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,20.1,22.3;4*2.3,3-1,4-1;;/rA:69CC3C3C3C3HC3HC3HHHRhRhOOOOOOOOC3C3C3C3CCCCHHHHHHHHHHHHC3O1OCCHHHCHHHCHHHS3CHHCFFFC2C2H/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;s1;s13;s13;s13;s13;s13;s14;s14;s14;s14;s15s19;s16s22;s17s20;s18s21;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s1;s43;s43;s45;s46;s47;s47;s47;s46;s51;s51;s51;s46;s55;s55;s55;s1;s59;s60;s60;s59;s63;s63;s63;s60;s67;s68;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;