1,1-dichloroethylene C 0.00000 0.00000 0.42433 C 0.00000 0.00000 1.75554 Cl 0.00000 1.46651 -0.52040 Cl 0.00000 -1.46651 -0.52040 H 0.00000 -0.93355 2.30715 H 0.00000 0.93355 2.30715 1,2,4-trimethylbenzene C 0.70158 0.75707 -0.00045 C 1.70249 1.89022 -0.00066 C 1.13269 -0.58930 0.00128 C 0.16481 -1.59900 -0.00102 C -1.20206 -1.30481 -0.00428 C -1.64292 0.02146 -0.00428 C -0.67006 1.03270 -0.00355 C 2.60355 -0.93772 0.00353 H 0.48527 -2.63928 -0.00170 H -1.92687 -2.11646 -0.00730 C -3.11553 0.36618 0.00534 H -0.99319 2.07342 -0.00609 H 1.19839 2.86210 -0.00316 H 2.35594 1.85573 0.88147 H 2.35906 1.85283 -0.88035 H 2.74968 -2.02283 0.00551 H 3.12054 -0.53420 -0.87764 H 3.11839 -0.53121 0.88456 H -3.36982 1.06744 -0.79933 H -3.73480 -0.52819 -0.12272 H -3.40980 0.83995 0.95136 1,3-cyclohexadiene C -0.04903 1.42632 0.11138 C -0.30345 0.70755 -1.19493 C 0.30345 -0.70755 -1.19493 C 0.04903 -1.42632 0.11138 C -0.04903 -0.73210 1.26113 C 0.04903 0.73210 1.26113 H -0.01358 2.51406 0.11408 H 0.08856 1.28433 -2.04121 H -1.39502 0.64018 -1.34913 H -0.08856 -1.28433 -2.04121 H 1.39502 -0.64018 -1.34913 H -0.18139 -1.24629 2.21083 H 0.01358 -2.51406 0.11408 H 0.18139 1.24629 2.21083 acetaldehyde C 0.93838 -0.71580 0.00000 C 0.00000 0.46212 0.00000 O -1.21079 0.38122 0.00000 H 0.48824 1.46202 0.00000 H 0.38253 -1.65682 0.00000 H 1.59265 -0.66641 0.88124 H 1.59265 -0.66641 -0.88124 acetone C 1.29368 -0.61373 0.00001 C -0.00002 0.18284 -0.00008 C -1.29349 -0.61391 0.00001 O -0.00014 1.40152 0.00002 H 2.15162 0.06227 -0.00036 H 1.33989 -1.26654 0.88144 H 1.33960 -1.26716 -0.88097 H -2.15150 0.06205 0.00006 H -1.33980 -1.26701 -0.88119 H -1.33973 -1.26701 0.88121 adenine N 1.18216 -1.47784 0.00064 C 2.29176 -0.77787 0.00264 N 2.07707 0.58620 0.00064 C 0.71148 0.77391 -0.00221 C 0.17951 -0.52083 -0.00347 C -1.22914 -0.60918 -0.00315 N -1.88327 -1.79764 -0.03133 N -1.94817 0.52784 0.00355 C -1.29481 1.70265 0.00285 N 0.02400 1.92335 -0.00062 H -1.92702 2.58724 0.00716 H 2.77542 1.31746 0.00136 H 3.29087 -1.19393 0.00595 H -2.88537 -1.79944 0.09586 H -1.36928 -2.65684 0.09961 aniline N 0.05787 2.33946 0.00000 C 0.00000 0.93909 0.00000 C 0.00252 0.22177 1.20926 C 0.00600 -1.17339 1.20410 C 0.00743 -1.88450 0.00000 C 0.00600 -1.17339 -1.20410 C 0.00252 0.22177 -1.20926 H 0.00802 0.76274 2.15372 H 0.00684 -1.70719 2.15157 H 0.00913 -2.97081 0.00000 H 0.00684 -1.70719 -2.15157 H 0.00802 0.76274 -2.15372 H -0.29538 2.78765 -0.83703 H -0.29538 2.78765 0.83703 anisole C 0.00000 0.52891 0.00000 O 0.33043 1.85722 0.00000 C -1.37497 0.24484 0.00000 C -1.81191 -1.07662 0.00000 C -0.89032 -2.13263 0.00000 C 0.47363 -1.84373 0.00000 C 0.92978 -0.51881 0.00000 H -2.07710 1.07350 0.00000 H -2.87902 -1.28494 0.00000 H -1.23458 -3.16307 0.00000 H 1.20178 -2.65129 0.00000 H 1.99610 -0.32179 0.00000 C 1.70535 2.21521 0.00000 H 1.72786 3.30653 0.00000 H 2.21610 1.84011 0.89690 H 2.21610 1.84011 -0.89690 bromobenzene C 0.00000 0.00000 -0.09679 C 0.00000 1.21563 -0.78110 C 0.00000 1.20706 -2.17877 C 0.00000 0.00000 -2.88265 C 0.00000 -1.21563 -0.78110 C 0.00000 -1.20706 -2.17877 H 0.00000 2.15216 -0.23297 H 0.00000 2.15232 -2.71556 H 0.00000 0.00000 -3.96911 H 0.00000 -2.15216 -0.23297 H 0.00000 -2.15232 -2.71556 Br 0.00000 0.00000 1.80746 butadiene C 0.60249 1.75485 0.00000 C 0.60249 0.41110 0.00000 C -0.60249 -0.41110 0.00000 C -0.60249 -1.75485 0.00000 H 0.32492 -2.32469 0.00000 H -1.52666 -2.32567 0.00000 H -1.55333 0.12355 0.00000 H 1.55333 -0.12355 0.00000 H -0.32492 2.32469 0.00000 H 1.52666 2.32567 0.00000 chlorobenzene C 1.21688 -0.17803 0.00000 C 1.20886 -1.57580 0.00000 C 0.00002 -2.27741 0.00000 C -1.20885 -1.57582 0.00000 C -1.21686 -0.17805 0.00000 C 0.00000 0.50494 0.00000 Cl -0.00002 2.26609 0.00000 H -2.15103 0.37436 0.00000 H -2.15329 -2.11373 0.00000 H 0.00002 -3.36392 0.00000 H 2.15104 0.37439 0.00000 H 2.15331 -2.11370 0.00000 chloroethylene C 1.29887 1.05083 0.00000 C 0.00000 0.76514 0.00000 H 2.06637 0.28305 0.00000 H 1.61465 2.09048 0.00000 H -0.78734 1.51110 0.00000 Cl -0.62864 -0.86944 0.00000 chloroform C 0.00000 0.00000 -1.14018 Cl 0.00000 0.00000 0.66457 H 0.00000 1.03430 -1.48555 H 0.89573 -0.51715 -1.48555 H -0.89573 -0.51715 -1.48555 cis-1,2-dichloroethylene C 0.00000 0.66667 0.96116 C 0.00000 -0.66667 0.96116 H 0.00000 1.21631 1.89584 Cl 0.00000 1.67269 -0.45075 Cl 0.00000 -1.67269 -0.45075 H 0.00000 -1.21631 1.89584 cis-butene C 0.95801 0.01837 0.00000 C 0.00000 0.95646 0.00000 C -1.48477 0.71733 0.00000 H 0.30935 2.00251 0.00000 H 1.99432 0.35545 0.00000 C 0.74130 -1.47880 0.00000 H -1.95707 1.17465 0.88079 H -1.95707 1.17465 -0.88079 H -1.73673 -0.34792 0.00000 H 1.69750 -2.01202 0.00000 H 0.18124 -1.81374 0.88312 H 0.18124 -1.81374 -0.88312 carbon dioxide (CO2) radical anion C 0.00000 0.00000 0.32942 O 0.00000 1.15362 -0.12353 O 0.00000 -1.15362 -0.12353 carbon dioxide (CO2) O 0.00000 0.00000 1.16937 C 0.00000 0.00000 0.00000 O 0.00000 0.00000 -1.16937 cyclohexene C -0.36904 -0.67341 -1.19295 C 0.36904 0.67341 -1.19295 C 0.00000 1.50445 0.04761 C -0.00761 0.67005 1.30709 C 0.00761 -0.67005 1.30709 C 0.00000 -1.50445 0.04761 H -0.14348 -1.23791 -2.10684 H -1.45325 -0.48884 -1.19449 H 0.14348 1.23791 -2.10684 H 1.45325 0.48884 -1.19449 H 0.70202 2.34238 0.16393 H -0.99062 1.96799 -0.08997 H 0.02417 -1.20487 2.25687 H -0.02417 1.20487 2.25687 H 0.99062 -1.96799 -0.08997 H -0.70202 -2.34238 0.16393 cyclopentyl anion C 0.00309 -1.23157 -0.41137 C 1.17063 -0.47531 0.17945 C 0.77919 1.00665 -0.07246 C -0.78446 1.00265 -0.07293 C -1.16803 -0.48128 0.17987 H 0.00617 -2.31760 -0.22273 H 2.15464 -0.72162 -0.24961 H 1.28515 -0.59258 1.30476 H 1.18740 1.68555 0.69601 H 1.16166 1.33858 -1.04686 H -1.19692 1.68011 0.69464 H -1.16816 1.33155 -1.04786 H -1.28144 -0.59856 1.30496 H -2.15106 -0.73226 -0.24866 cyclopentyl radical C -0.00004 1.27861 -0.00008 C 1.23657 0.43577 0.12078 C 0.73842 -0.98995 -0.22265 C -0.73832 -0.99005 0.22259 C -1.23664 0.43569 -0.12066 H -0.00005 2.36469 -0.00018 H 1.64309 0.46398 1.14906 H 2.05637 0.76983 -0.53216 H 0.79811 -1.14738 -1.30815 H 1.32953 -1.77872 0.25652 H -1.32936 -1.77881 -0.25669 H -0.79799 -1.14765 1.30806 H -1.64340 0.46395 -1.14884 H -2.05627 0.76970 0.53250 cytosine radical anion C 1.14523 -0.19634 -0.02914 N 2.40954 -0.85645 -0.10080 N 0.08266 -1.06014 -0.01253 C -1.16582 -0.53436 -0.01058 N -1.30888 0.87380 -0.10938 C -0.23259 1.77327 0.10651 C 1.05353 1.18571 0.01938 O -2.21985 -1.20457 0.05192 H -2.24803 1.17654 0.11144 H -0.41978 2.80912 -0.17028 H 1.94359 1.81202 0.01412 H 3.11430 -0.40805 0.47933 H 2.28335 -1.82313 0.19200 cytosine C 1.13355 -0.25089 -0.00223 N 2.36111 -0.84365 -0.03823 N 0.08239 -1.05093 0.00208 C -1.18579 -0.52928 0.00016 N -1.28381 0.89453 0.00186 C -0.20405 1.71566 0.00173 C 1.05043 1.18817 -0.00132 O -2.22205 -1.18042 0.00101 H -2.22774 1.26159 0.00430 H -0.40007 2.78346 0.00088 H 1.93053 1.81994 -0.01135 H 3.19768 -0.31626 0.16154 H 2.39340 -1.84698 0.08660 (dimethylamino)methyl anion C 0.00014 1.43905 0.20768 N 0.00000 0.06130 -0.36801 H -0.88917 1.95759 -0.19977 H 0.88963 1.95736 -0.19966 C 1.18294 -0.65940 0.05877 C -1.18308 -0.65916 0.05878 H 1.17850 -1.68327 -0.34845 H 2.07999 -0.14594 -0.31209 H 1.26211 -0.70471 1.17257 H -1.17886 -1.68302 -0.34847 H -1.26223 -0.70448 1.17258 H -2.08003 -0.14551 -0.31205 (dimethylamino)methyl anion C 0.00027 1.42920 0.10011 N 0.00000 0.08100 -0.22257 H -0.93260 1.96502 -0.04372 H 0.93335 1.96465 -0.04377 C 1.22368 -0.66178 0.03774 C -1.22392 -0.66137 0.03774 H 1.20120 -1.61265 -0.50529 H 2.08344 -0.08265 -0.31235 H 1.35902 -0.87198 1.11361 H -1.20224 -1.61180 -0.50612 H -1.35883 -0.87244 1.11349 H -2.08354 -0.08147 -0.31138 ethyl anion C -0.05607 -0.68954 0.00000 C -0.05607 0.84367 0.00000 H 0.46556 1.24147 0.89336 H 0.46556 1.24147 -0.89336 H -0.59549 -1.08552 -0.87829 H 0.93273 -1.23668 0.00000 H -0.59549 -1.08552 0.87829 ethylene C 0.00000 0.00000 0.66730 C 0.00000 0.00000 -0.66730 H 0.00000 0.92395 1.24109 H 0.00000 -0.92395 1.24109 H 0.00000 -0.92395 -1.24109 H 0.00000 0.92395 -1.24109 ethyl radical C -0.69530 0.00000 -0.00139 C 0.79564 0.00000 -0.01915 H 1.35575 0.92836 0.04253 H 1.35575 -0.92836 0.04253 H -1.10861 -0.88848 -0.49528 H -1.09634 -0.00006 1.02865 H -1.10861 0.88853 -0.49519 fluorobenzene C 0.00000 0.00000 0.92721 C 0.00000 1.21975 0.26108 C 0.00000 1.21029 -1.13710 C 0.00000 0.00000 -1.83793 C 0.00000 -1.21029 -1.13710 C 0.00000 -1.21975 0.26108 H 0.00000 -2.14498 0.82875 H 0.00000 -2.15354 -1.67684 H 0.00000 0.00000 -2.92432 H 0.00000 2.15354 -1.67684 H 0.00000 2.14498 0.82875 F 0.00000 0.00000 2.28856 furan C 0.00000 1.09761 0.34831 O 0.00000 0.00000 1.16058 C 0.00000 -1.09761 0.34831 C 0.00000 -0.71881 -0.96059 C 0.00000 0.71881 -0.96059 H 0.00000 2.05248 0.85185 H 0.00000 -2.05248 0.85185 H 0.00000 -1.37487 -1.82045 H 0.00000 1.37487 -1.82045 guanine radical anion N -2.22825 0.68767 -0.01528 C -2.71960 -0.52678 -0.00410 N -1.73887 -1.50220 0.01092 C -0.52759 -0.85197 0.01278 C -0.85265 0.50821 -0.00650 C 0.22552 1.46322 0.00222 O 0.18955 2.69227 0.00991 N 1.47907 0.78799 -0.00047 C 1.68201 -0.57500 -0.00998 N 0.68388 -1.44627 0.00951 N 2.97046 -1.01156 -0.08410 H -1.86433 -2.50736 0.02706 H -3.77180 -0.78237 -0.00772 H 3.70664 -0.37711 0.25392 H 3.10248 -1.98315 0.20022 H 2.30047 1.39643 0.03671 guanine N -2.22746 0.68015 0.00830 C -2.71720 -0.53326 0.00070 N -1.73268 -1.50787 -0.00403 C -0.52882 -0.85325 -0.00071 C -0.85660 0.50400 0.00813 C 0.20969 1.47141 0.00316 O 0.18962 2.69236 -0.00364 N 1.47790 0.79255 -0.00339 C 1.67628 -0.56490 -0.00201 N 0.69716 -1.43869 0.00758 N 2.98100 -1.00569 -0.06859 H -1.85774 -2.51138 -0.01179 H -3.76870 -0.78793 -0.00118 H 3.69120 -0.44722 0.38887 H 3.07539 -2.00055 0.09789 H 2.27130 1.42099 -0.07939 isopropyl anion C -1.24603 -0.20848 0.01257 C -0.00001 0.63323 -0.18545 C 1.24602 -0.20849 0.01254 H 0.00006 1.45610 0.55523 H 2.16302 0.40306 0.03281 H 1.25683 -0.83185 0.96694 H 1.38731 -0.94804 -0.79630 H -1.25688 -0.83176 0.96701 H -2.16306 0.40300 0.03259 H -1.38717 -0.94812 -0.79623 isopropyl radical C -1.30013 -0.19839 0.00305 C 0.00001 0.53534 -0.04550 C 1.30012 -0.19839 0.00308 H 0.00001 1.61287 0.10351 H 2.14956 0.45560 -0.22481 H 1.49078 -0.63984 0.99952 H 1.31713 -1.03784 -0.70842 H -1.49156 -0.63858 0.99993 H -2.14944 0.45527 -0.22626 H -1.31647 -1.03879 -0.70732 m-xylene C 0.00000 -0.94958 0.00000 C 1.22667 -0.27094 0.01326 C 1.21142 1.13100 0.01726 C 0.00000 1.82590 0.00000 C -1.21142 1.13100 -0.01726 C -1.22668 -0.27093 -0.01326 C 2.53251 -1.03363 -0.00886 C -2.53251 -1.03363 0.00886 H 2.15100 1.67984 0.03128 H 0.00000 2.91343 0.00000 H -2.15099 1.67985 -0.03128 H 0.00000 -2.03919 0.00000 H 2.43561 -2.01124 0.47666 H 2.86948 -1.21319 -1.03916 H 3.32866 -0.48013 0.50168 H -2.43568 -2.01112 -0.47693 H -2.86932 -1.21346 1.03916 H -3.32873 -0.48000 -0.50142 naphthalene C 1.24593 1.40391 -0.00000 C 0.00001 0.71731 -0.00000 C -0.00000 -0.71730 -0.00000 C 1.24592 -1.40388 -0.00000 C 2.43659 -0.70922 -0.00000 C 2.43659 0.70921 0.00000 C -1.24593 -1.40387 0.00000 C -2.43660 -0.70921 0.00000 C -2.43660 0.70921 0.00000 C -1.24592 1.40390 -0.00000 H 1.24414 2.49194 0.00000 H 3.38130 -1.24695 0.00000 H 3.38134 1.24690 0.00000 H 1.24415 -2.49191 0.00000 H -1.24414 2.49192 0.00000 H -1.24414 -2.49190 0.00000 H -3.38131 -1.24694 0.00000 H -3.38134 1.24688 0.00000 norbornadiene C 0.00000 0.00000 1.35615 C 0.00000 1.12440 0.27219 C 1.24517 0.66952 -0.52104 C 1.24517 -0.66952 -0.52104 C 0.00000 -1.12440 0.27219 C -1.24517 -0.66952 -0.52104 C -1.24517 0.66952 -0.52104 H 0.00000 2.16208 0.61281 H -0.90031 0.00000 1.98015 H 0.00000 -2.16208 0.61281 H 0.90031 0.00000 1.98015 H 1.93626 -1.33994 -1.02106 H 1.93626 1.33994 -1.02106 H -1.93626 -1.33994 -1.02106 H -1.93626 1.33994 -1.02106 o-xylene C 0.00000 1.38547 0.74660 C 0.00000 0.70663 -0.47921 C 0.00000 -0.70663 -0.47921 C 0.00000 -1.38547 0.74660 C 0.00000 -0.69757 1.96303 C 0.00000 0.69757 1.96303 C 0.00000 1.48223 -1.77641 C 0.00000 -1.48223 -1.77641 H 0.00000 1.24908 2.89995 H 0.00000 -2.47382 0.74629 H 0.00000 -1.24908 2.89995 H 0.00000 2.47382 0.74629 H 0.00000 2.56111 -1.59011 H 0.88090 1.25030 -2.39010 H -0.88090 1.25030 -2.39010 H 0.00000 -2.56111 -1.59011 H -0.88090 -1.25030 -2.39010 H 0.88090 -1.25030 -2.39010 phenol O 0.05357 2.31201 0.00000 C 0.00000 0.93992 0.00000 C 1.21892 0.25280 0.00000 C 1.22134 -1.14204 0.00000 C 0.01953 -1.85995 0.00000 C -1.19176 -1.16435 0.00000 C -1.20775 0.23364 0.00000 H 2.14430 0.82112 0.00000 H 2.17064 -1.67189 0.00000 H 0.02861 -2.94620 0.00000 H -2.13385 -1.70687 0.00000 H -2.15487 0.77114 0.00000 H -0.84515 2.67654 0.00000 propene C 0.00000 0.47423 0.00000 C 1.29643 0.14789 0.00000 C -1.14222 -0.50277 0.00000 H -0.27513 1.53063 0.00000 H 2.07627 0.90542 0.00000 H 1.62505 -0.89044 0.00000 H -1.78286 -0.36139 0.88128 H -1.78286 -0.36139 -0.88128 H -0.78572 -1.53895 0.00000 pyrazine radical anion N 0.00000 0.00000 1.47151 C 0.00000 1.13700 0.69026 C 0.00000 1.13700 -0.69026 N 0.00000 0.00000 -1.47151 C 0.00000 -1.13700 -0.69026 C 0.00000 -1.13700 0.69026 H 0.00000 2.08933 1.22737 H 0.00000 2.08933 -1.22737 H 0.00000 -2.08933 -1.22737 H 0.00000 -2.08933 1.22737 pyrazine N 0.00000 0.00000 1.40949 C 0.00000 1.13455 0.69929 C 0.00000 1.13455 -0.69929 N 0.00000 0.00000 -1.40949 C 0.00000 -1.13455 -0.69929 C 0.00000 -1.13455 0.69929 H 0.00000 2.06780 1.25874 H 0.00000 2.06780 -1.25874 H 0.00000 -2.06780 -1.25874 H 0.00000 -2.06780 1.25874 pyridazine radical anion N 0.00000 0.71037 -1.25343 N 0.00000 -0.71037 -1.25343 C 0.00000 -1.32622 -0.06125 C 0.00000 -0.72143 1.19465 C 0.00000 0.72143 1.19465 C 0.00000 1.32622 -0.06125 H 0.00000 -2.41929 -0.13333 H 0.00000 -1.31500 2.10690 H 0.00000 1.31500 2.10690 H 0.00000 2.41929 -0.13333 pyridazine N 0.00000 0.66744 -1.23214 N 0.00000 -0.66744 -1.23214 C 0.00000 -1.32505 -0.06785 C 0.00000 -0.69271 1.18122 C 0.00000 0.69271 1.18122 C 0.00000 1.32505 -0.06785 H 0.00000 -2.40866 -0.15523 H 0.00000 -1.27267 2.09999 H 0.00000 1.27267 2.09999 H 0.00000 2.40866 -0.15523 pyrimidine radical anion C 0.00000 1.20386 0.65508 N 0.00000 1.21504 -0.75132 C 0.00000 0.00000 -1.30798 N 0.00000 -1.21504 -0.75132 C 0.00000 -1.20386 0.65508 C 0.00000 0.00000 1.35970 H 0.00000 0.00000 -2.40508 H 0.00000 -2.17347 1.14982 H 0.00000 0.00000 2.45265 H 0.00000 2.17347 1.14982 pyrimidine C 0.00000 1.18612 0.62344 N 0.00000 1.19845 -0.71624 C 0.00000 0.00000 -1.31225 N 0.00000 -1.19845 -0.71624 C 0.00000 -1.18612 0.62344 C 0.00000 0.00000 1.35736 H 0.00000 0.00000 -2.39991 H 0.00000 -2.15691 1.11608 H 0.00000 0.00000 2.44312 H 0.00000 2.15691 1.11608 pyrrole N 0.00000 0.00000 -1.12353 C 0.00000 1.12657 -0.33255 C 0.00000 0.71351 0.98524 C 0.00000 -0.71351 0.98524 C 0.00000 -1.12657 -0.33255 H 0.00000 -2.11559 -0.76859 H 0.00000 2.11559 -0.76859 H 0.00000 1.36244 1.85114 H 0.00000 0.00000 -2.13256 H 0.00000 -1.36244 1.85114 styrene C -0.27961 2.00760 0.00000 C 0.00000 0.56061 0.00000 C 1.33890 0.12887 0.00000 C 1.66267 -1.22935 0.00000 C 0.64860 -2.18977 0.00000 C -0.68945 -1.77736 0.00000 C -1.00963 -0.42113 0.00000 H 2.13433 0.87137 0.00000 H 2.70567 -1.53603 0.00000 H 0.89527 -3.24834 0.00000 H -1.48616 -2.51722 0.00000 H -2.05451 -0.12345 0.00000 C -1.47724 2.61261 0.00000 H 0.60985 2.63856 0.00000 H -1.55260 3.69614 0.00000 H -2.41720 2.06649 0.00000 t-butyl anion C 1.36313 -0.41936 0.04783 C 0.00000 0.00000 -0.45310 C -1.04488 -0.97053 0.04790 C -0.31828 1.38991 0.04788 H -2.06099 -0.70920 -0.28767 H -0.85328 -2.00470 -0.27929 H -1.09360 -1.00836 1.18601 H -1.30668 1.74393 -0.28542 H -0.33432 1.44886 1.18598 H 0.42002 2.13807 -0.28150 H 1.64208 -1.43262 -0.28195 H 2.16382 0.25986 -0.28519 H 1.42335 -0.43565 1.18602 t-butyl radical C -1.25220 -0.80412 0.01615 C 0.00008 -0.00071 -0.16043 C -0.07102 1.48549 0.01599 C 1.32320 -0.68143 0.01608 H 0.79515 1.99169 -0.42990 H -0.98057 1.90621 -0.43175 H -0.08589 1.77333 1.08617 H 2.13924 -0.11205 -0.44774 H 1.58955 -0.79529 1.08606 H 1.32367 -1.69113 -0.41413 H -2.12088 -0.31176 -0.44037 H -1.15950 -1.80702 -0.42070 H -1.50120 -0.94936 1.08570 thiophene C 0.00000 0.71526 -1.27486 C 0.00000 1.24340 -0.01017 S 0.00000 0.00000 1.20042 C 0.00000 -1.24340 -0.01017 C 0.00000 -0.71526 -1.27486 H 0.00000 2.28571 0.28112 H 0.00000 -2.28571 0.28112 H 0.00000 -1.32237 -2.17425 H 0.00000 1.32237 -2.17425 thymine radical anion C -1.16587 -0.45936 0.00669 C -0.71198 0.87264 -0.00816 N 0.73032 1.02208 -0.01517 C 1.67128 0.02151 -0.01071 N 1.14587 -1.24077 -0.06721 C -0.24721 -1.54193 0.08139 O -1.37373 1.94841 -0.00957 O 2.89809 0.24044 0.03468 C -2.64452 -0.73318 0.01501 H 1.07476 1.97228 0.00243 H 1.82668 -1.96610 0.10794 H -0.52080 -2.52958 -0.29182 H -3.19437 0.19479 -0.17290 H -2.93205 -1.46874 -0.75650 H -2.99261 -1.14067 0.98130 thymine C -1.15859 -0.48870 -0.00021 C -0.67327 0.89703 0.00000 N 0.72786 1.03228 0.00000 C 1.68113 0.02734 0.00000 N 1.12099 -1.24302 0.00000 C -0.23937 -1.48295 -0.00010 O -1.38643 1.89265 -0.00012 O 2.88620 0.22625 0.00013 C -2.64278 -0.72025 0.00024 H 1.08746 1.98180 0.00000 H 1.78437 -2.00675 0.00000 H -0.51872 -2.53200 -0.00061 H -3.11102 -0.25970 -0.87736 H -2.87477 -1.79038 -0.00202 H -3.11008 -0.26373 0.88050 trans-butene C 0.00000 0.66919 0.00000 C 0.00000 -0.66919 0.00000 C 1.22629 -1.53930 0.00000 H -0.95945 -1.19235 0.00000 C -1.22629 1.53930 0.00000 H 0.95945 1.19235 0.00000 H 1.24970 -2.19541 0.88128 H 1.24970 -2.19541 -0.88128 H 2.14437 -0.94045 0.00000 H -2.14437 0.94045 0.00000 H -1.24970 2.19541 0.88128 H -1.24970 2.19541 -0.88128 trans-dichloroethylene C 0.00000 0.66560 0.00000 C 0.00000 -0.66560 0.00000 H 0.89756 1.27274 0.00000 Cl -1.48481 1.57959 0.00000 H -0.89756 -1.27274 0.00000 Cl 1.48481 -1.57959 0.00000 trichloroethylene.xyz C 0.00000 0.44154 0.00000 C -1.03609 -0.40468 0.00000 Cl -0.28240 2.16096 0.00000 Cl 1.66040 -0.04364 0.00000 Cl -0.89147 -2.12819 0.00000 H -2.05441 -0.03624 0.00000 trimethylethylene C 0.00000 0.46718 0.00000 C -0.53668 1.87760 0.00000 C -0.81371 -0.60182 0.00000 C 1.50883 0.31713 0.00000 C -0.35183 -2.03925 0.00000 H -1.89042 -0.43176 0.00000 H 2.01125 1.29054 0.00000 H 1.86099 -0.23656 0.88136 H 1.86099 -0.23656 -0.88136 H -0.18614 2.43501 0.88089 H -0.18614 2.43501 -0.88089 H -1.63198 1.89660 0.00000 H -1.20171 -2.72937 0.00000 H 0.26179 -2.27398 -0.88166 H 0.26179 -2.27398 0.88166 uracil radical anion C -1.31810 -0.29392 0.00116 O -2.33627 -1.03758 0.03539 N -0.03471 -0.97830 -0.05339 C 1.21225 -0.40386 0.00975 N 1.20556 0.96468 0.08026 C 0.03639 1.77522 -0.11268 C -1.21500 1.10433 -0.00757 H -0.07035 -1.98814 -0.01996 O 2.26688 -1.06918 0.00109 H 2.11680 1.37344 -0.07063 H 0.15484 2.79449 0.25190 H -2.13542 1.67898 0.01485 uracil C 1.27889 0.39099 0.00000 O 2.28433 1.08666 0.00000 N 0.00000 0.99002 0.00000 C -1.23482 0.36345 0.00000 N -1.14181 -1.02720 0.00000 C 0.05331 -1.71110 0.00000 C 1.24258 -1.06809 0.00000 H -0.02189 2.00521 0.00000 O -2.30307 0.95282 0.00000 H -2.02717 -1.51695 0.00000 H -0.03146 -2.79278 0.00000 H 2.18328 -1.60250 0.00000