E01 g+a_g-a --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -1.1023000263 0.6943794112 -0.7109551663 C 6.0 -0.7847134352 0.9953145524 0.7611502092 C 6.0 0.6973073911 0.7464209005 1.0745276347 C 6.0 1.1053124635 -0.6918638130 0.7262991661 C 6.0 0.7866714925 -0.9937441002 -0.7453898908 C 6.0 -0.6950874535 -0.7441405072 -1.0592845868 H 1.0 -0.5164129033 1.3877312129 -1.3452659409 C 6.0 -2.5749501602 0.9460756293 -1.0018370294 H 1.0 -1.0533534495 2.0386695662 1.0020876292 H 1.0 -1.4067099876 0.3449613704 1.4055183231 H 1.0 1.3186881310 1.4429289960 0.4790182465 H 1.0 0.9096741508 0.9469991163 2.1359022512 H 1.0 0.5212270113 -1.3855581939 1.3618844077 C 6.0 2.5786583733 -0.9414428589 1.0150198484 H 1.0 1.0546334452 -2.0374842152 -0.9854009659 H 1.0 1.4091302666 -0.3444142333 -1.3902505774 H 1.0 -0.9066716387 -0.9442269424 -2.1208938933 H 1.0 -1.3172877252 -1.4405392027 -0.4645888251 O 8.0 -2.7953905237 0.7543921900 -2.4126372889 O 8.0 2.8006468599 -0.7513612802 2.4258071056 H 1.0 -3.7308954115 0.9199189969 -2.5921503956 H 1.0 3.7368689663 -0.9150563393 2.6034378399 H 1.0 -3.1941081440 0.2409633350 -0.4147512974 H 1.0 -2.8446545854 1.9770820160 -0.7076645141 H 1.0 2.8498655636 -1.9714574706 0.7189235279 H 1.0 3.1955613288 -0.2343081363 0.4280241828 --------------------------------------------------------------- E02 g+a_g-g+ --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -0.7632963406 0.6691966773 -1.0914412926 C 6.0 -1.2542703393 0.7084731426 0.3633852195 C 6.0 -0.0824881464 0.5990215976 1.3490537143 C 6.0 0.7392363467 -0.6728290575 1.1012321319 C 6.0 1.2276454011 -0.7143360259 -0.3543817484 C 6.0 0.0579301153 -0.6033213359 -1.3424644849 H 1.0 -0.1108024731 1.5468548172 -1.2649255834 C 6.0 -1.9370997967 0.7771325690 -2.0545156762 H 1.0 -1.8202578216 1.6380794084 0.5481993202 H 1.0 -1.9530213896 -0.1334794887 0.5317488854 H 1.0 0.5828559651 1.4747409664 1.2240527611 H 1.0 -0.4431159265 0.6161105454 2.3894580318 H 1.0 0.0816488446 -1.5522742696 1.2657347047 C 6.0 1.9192878530 -0.7804818197 2.0650798853 H 1.0 1.7944765535 -1.6436325215 -0.5388193130 H 1.0 1.9270780675 0.1270911104 -0.5208709897 H 1.0 0.4236913646 -0.6114431422 -2.3806689635 H 1.0 -0.6065223921 -1.4811293039 -1.2234669218 O 8.0 -1.4150689302 0.8402679282 -3.3954598879 O 8.0 1.5282022751 -0.8104841266 3.4491122571 H 1.0 -2.1634753664 0.9197477369 -4.0023637514 H 1.0 1.0300603195 -1.6282942884 3.5884285396 H 1.0 -2.5950975177 -0.1052379998 -1.9369767970 H 1.0 -2.5259296332 1.6850003365 -1.8280007335 H 1.0 2.5301361469 -1.6684500660 1.8172987480 H 1.0 2.5620668202 0.1089866099 1.9675219444 --------------------------------------------------------------- E03 g+a_g+g+ --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -1.0695698350 0.6611405174 -0.8516066714 C 6.0 -1.2717140205 0.9414411908 0.6445558041 C 6.0 0.0701642560 0.9612157644 1.3906678541 C 6.0 0.8417841458 -0.3534796607 1.2001904129 C 6.0 1.0348385386 -0.6361193634 -0.2965909928 C 6.0 -0.3049241334 -0.6549279554 -1.0464835222 H 1.0 -0.4688350265 1.4839425738 -1.2856013361 C 6.0 -2.4079749022 0.6439483849 -1.5762614811 H 1.0 -1.7975640123 1.9020990817 0.7835353332 H 1.0 -1.9166375348 0.1529153968 1.0765939935 H 1.0 0.6844521732 1.7986002412 1.0082707691 H 1.0 -0.0948298640 1.1477424837 2.4661532556 H 1.0 0.2485358612 -1.1787011576 1.6391575459 C 6.0 2.1730920839 -0.2914373977 1.9479391638 H 1.0 1.5481962993 -1.6024036243 -0.4428337014 H 1.0 1.6849489436 0.1506036528 -0.7274561875 H 1.0 -0.1472026538 -0.8385851127 -2.1203177461 H 1.0 -0.9270646389 -1.4852572242 -0.6603460497 O 8.0 -2.1532751223 0.4905228161 -2.9852798904 O 8.0 2.9025831202 -1.5297472304 1.9334419201 H 1.0 -3.0052426572 0.4812020694 -3.4423789008 H 1.0 3.1788575792 -1.6937788080 1.0213675214 H 1.0 -3.0216150508 -0.1967195295 -1.1998666869 H 1.0 -2.9512349100 1.5873835955 -1.3842336093 H 1.0 2.7916182413 0.5283345580 1.5336883778 H 1.0 1.9978731193 -0.0759052625 3.0131048240 --------------------------------------------------------------- E04 g+a_g+a --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -0.7213058380 0.7195194185 -1.1120714420 C 6.0 -1.1246873017 1.2519066409 0.2708809272 C 6.0 0.0325321170 1.1322579529 1.2729924414 C 6.0 0.5262786815 -0.3178015175 1.3836031701 C 6.0 0.9274837971 -0.8499246857 0.0009983007 C 6.0 -0.2290538468 -0.7299115438 -1.0003448185 H 1.0 0.1080665139 1.3426114148 -1.4997559948 C 6.0 -1.8815720740 0.8481997760 -2.0889745905 H 1.0 -1.4521824994 2.3033906158 0.1931002016 H 1.0 -1.9888812609 0.6700354980 0.6440382911 H 1.0 0.8694985544 1.7741575039 0.9381415563 H 1.0 -0.2831331969 1.5033418062 2.2636980033 H 1.0 -0.3015783475 -0.9417668317 1.7731543966 C 6.0 1.6738167383 -0.4125309560 2.3791195890 H 1.0 1.2603769953 -1.8955481637 0.0875467867 H 1.0 1.7917731802 -0.2623675863 -0.3651447001 H 1.0 0.0761392039 -1.0962319899 -1.9924792717 H 1.0 -1.0725490428 -1.3639075087 -0.6644449213 O 8.0 -1.4179731646 0.4502486425 -3.3932071554 O 8.0 2.0173682825 -1.8020257672 2.5387680165 H 1.0 -2.1601108316 0.5257272028 -4.0081915007 H 1.0 2.7523558912 -1.8564730863 3.1646359899 H 1.0 -2.7156623999 0.1989344763 -1.7601792485 H 1.0 -2.2403079913 1.8939456190 -2.1117146400 H 1.0 2.5415811522 0.1593429541 1.9982421919 H 1.0 1.3674766878 0.0208701149 3.3491184210 --------------------------------------------------------------- E05 g+a_g-g- --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -0.3238073812 0.6461434992 -1.3051489284 C 6.0 -1.2975363232 0.6919569501 -0.1183349441 C 6.0 -0.5566029679 0.6054433254 1.2239414900 C 6.0 0.3094568517 -0.6592783411 1.3063010068 C 6.0 1.2837462048 -0.7047702129 0.1199809893 C 6.0 0.5431783708 -0.6179357678 -1.2225359212 H 1.0 0.3397467805 1.5308253983 -1.2543363672 C 6.0 -1.0974254285 0.7226753241 -2.6210372629 H 1.0 -1.9006137730 1.6154954729 -0.1614090409 H 1.0 -2.0022858932 -0.1576284968 -0.1962847458 H 1.0 0.0951731113 1.4931400399 1.3412120978 H 1.0 -1.2901040752 0.6233891973 2.0485442662 H 1.0 -0.3549195794 -1.5432597731 1.2538792675 C 6.0 1.0820064067 -0.7385214349 2.6227626869 H 1.0 1.8866756065 -1.6283752472 0.1630275384 H 1.0 1.9886185187 0.1446946902 0.1985081185 H 1.0 1.2770313189 -0.6347969235 -2.0468423819 H 1.0 -0.1080961733 -1.5058739379 -1.3403022904 O 8.0 -0.2549399052 0.8165228752 -3.7815252316 O 8.0 0.2386737091 -0.8331814204 3.7826659056 H 1.0 0.1990335861 -0.0311423948 -3.8828930721 H 1.0 -0.2156699777 0.0143850477 3.8840523313 H 1.0 -1.7757334328 -0.1486461106 -2.7021275668 H 1.0 -1.7153657701 1.6333101009 -2.6416991658 H 1.0 1.6984496691 -1.6501446050 2.6425812546 H 1.0 1.7614105465 0.1317727447 2.7059999660 --------------------------------------------------------------- E06 g+g-_g-g+ ------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.0665389336 0.5195959549 -0.8842693932 C 6.0 -1.0468882608 0.8264493066 0.6207099848 C 6.0 0.3839386428 0.8086447988 1.1763791837 C 6.0 1.0742672320 -0.5331545567 0.8988150247 C 6.0 1.0546034437 -0.8405129158 -0.6059627376 C 6.0 -0.3760547929 -0.8221315835 -1.1621184612 H 1.0 -0.4976922777 1.3198451670 -1.4025638212 C 6.0 -2.4988168924 0.5385954389 -1.4154773795 H 1.0 -1.5190171249 1.8052173766 0.8152091523 H 1.0 -1.6543476036 0.0661236549 1.1481841306 H 1.0 0.9736075237 1.6116503586 0.6937830284 H 1.0 0.3863762048 1.0153075731 2.2580069105 H 1.0 0.5055047962 -1.3331069502 1.4175471858 C 6.0 2.5064777452 -0.5519574999 1.4300463300 H 1.0 1.5260708754 -1.8196632025 -0.7999841913 H 1.0 1.6628054548 -0.0808940447 -1.1335380385 H 1.0 -0.3777882825 -1.0281184264 -2.2439408145 H 1.0 -0.9660909966 -1.6252781114 -0.6803460626 O 8.0 -2.5878107940 0.3147732177 -2.8334277201 O 8.0 2.5951785942 -0.3282617859 2.8480627695 H 1.0 -2.1651508855 1.0678989899 -3.2701568127 H 1.0 2.1759305856 -1.0831961672 3.2847153861 H 1.0 -3.0756650557 -0.2814391218 -0.9586431823 H 1.0 -2.9905789143 1.4909371004 -1.1430358489 H 1.0 2.9983620763 -1.5042236816 1.1575550313 H 1.0 3.0833376397 0.2682191101 0.9733803456 ------------------------------------------------------------ E07 g+a_g+g- --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -1.4105482156 0.5047225005 -0.2181292517 C 6.0 -0.8903013700 0.8377077186 1.1881134030 C 6.0 0.6334381240 1.0284376374 1.1882390343 C 6.0 1.3532320968 -0.2084928738 0.6302399826 C 6.0 0.8299297410 -0.5382736395 -0.7736334306 C 6.0 -0.6921139331 -0.7333683710 -0.7725359723 H 1.0 -1.1943113676 1.3622914265 -0.8844623744 C 6.0 -2.9210137559 0.3172368295 -0.1938508781 H 1.0 -1.3862756090 1.7461618230 1.5721817786 H 1.0 -1.1524663699 0.0108444915 1.8755041162 H 1.0 0.8903775454 1.9038629952 0.5620805302 H 1.0 0.9893942667 1.2475948091 2.2101129873 H 1.0 1.1265651455 -1.0654144554 1.2990819997 C 6.0 2.8654148347 0.0085057016 0.6389187754 H 1.0 1.3387798985 -1.4341776021 -1.1623489402 H 1.0 1.0917329163 0.2982531548 -1.4497488597 H 1.0 -1.0575616828 -0.9511978474 -1.7876615438 H 1.0 -0.9515528457 -1.6043455281 -0.1393667354 O 8.0 -3.3714183813 0.1217795433 -1.5474940780 O 8.0 3.6113303969 -1.1350877873 0.1876455926 H 1.0 -4.3310181069 0.0049710798 -1.5278663032 H 1.0 3.4549727334 -1.8482827704 0.8226431473 H 1.0 -3.1748378272 -0.5619836640 0.4290181677 H 1.0 -3.4038083757 1.2091203026 0.2465867352 H 1.0 3.1291859929 0.8177495562 -0.0606275066 H 1.0 3.1987041486 0.3122949692 1.6490296240 --------------------------------------------------------------- E08 g+g+_g+g- --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -1.0218468364 0.9796456566 -0.5224445827 C 6.0 -0.9247658330 0.9921971275 1.0106859363 C 6.0 0.4900489349 0.6375502234 1.4903159967 C 6.0 0.9384172047 -0.7255157222 0.9432456140 C 6.0 0.8472780575 -0.7374605604 -0.5877323664 C 6.0 -0.5674336922 -0.3822782471 -1.0666440846 H 1.0 -0.3485436571 1.7602191088 -0.9259624092 C 6.0 -2.4456084738 1.3252611125 -0.9582382243 H 1.0 -1.2206296020 1.9827853592 1.3976967564 H 1.0 -1.6419959909 0.2572446351 1.4235306208 H 1.0 1.1985594971 1.4131617260 1.1428962599 H 1.0 0.5289991563 0.6363842114 2.5935804153 H 1.0 0.2479676891 -1.4979895141 1.3421928478 C 6.0 2.3487026017 -1.0578427321 1.4280205076 H 1.0 1.1562212126 -1.7209917374 -0.9745378373 H 1.0 1.5640772546 0.0053598884 -0.9868405559 H 1.0 -0.5902936741 -0.3827687884 -2.1701745187 H 1.0 -1.2785381272 -1.1590856338 -0.7223700055 O 8.0 -2.5963072651 1.4700711301 -2.3800284351 O 8.0 2.8106309510 -2.3506398535 1.0002881592 H 1.0 -2.4654522301 0.5985353146 -2.7779121437 H 1.0 2.2583420740 -3.0130896317 1.4389749581 H 1.0 -3.1466526081 0.5612848768 -0.5693361660 H 1.0 -2.7417018604 2.2990333223 -0.5391529787 H 1.0 3.0672907644 -0.3400656227 1.0011164265 H 1.0 2.4000144525 -0.9737556494 2.5295198095 --------------------------------------------------------------- E09 g+g-_g+g- --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -0.9731702949 0.9816429295 -0.5847380970 C 6.0 -0.9763713955 1.0012778250 0.9513205287 C 6.0 0.4018401075 0.6328944808 1.5198199671 C 6.0 0.8756122524 -0.7330421577 1.0009400831 C 6.0 0.8788846642 -0.7466255110 -0.5332477640 C 6.0 -0.5015569377 -0.3853138192 -1.0975071106 H 1.0 -0.2546956479 1.7527118977 -0.9340275629 C 6.0 -2.3558466838 1.3465534302 -1.1228519562 H 1.0 -1.2862939710 1.9950564812 1.3190419100 H 1.0 -1.7268003841 0.2742356752 1.3161121805 H 1.0 1.1372252422 1.4036015522 1.2198142093 H 1.0 0.3700277687 0.6311269793 2.6233768115 H 1.0 0.1563403115 -1.5007474472 1.3557643200 C 6.0 2.2496384802 -1.0722261000 1.5765553664 H 1.0 1.2054859079 -1.7327846495 -0.8983611647 H 1.0 1.6257938715 -0.0100266541 -0.8875664796 H 1.0 -0.4874142095 -0.3878689432 -2.1985535739 H 1.0 -1.2390887602 -1.1495222882 -0.7844888635 O 8.0 -2.4153388441 1.4051788080 -2.5581824734 O 8.0 2.7333789109 -2.3669233754 1.1803320447 H 1.0 -1.8415966900 2.1317297152 -2.8403047217 H 1.0 2.1391565297 -3.0262814836 1.5657376623 H 1.0 -3.0827998324 0.5694975049 -0.8370687384 H 1.0 -2.6928425920 2.3037922717 -0.6828639013 H 1.0 2.9981445011 -0.3579987247 1.1975854378 H 1.0 2.2294976954 -0.9883083973 2.6792818860 --------------------------------------------------------------- E10 g+g+_g-g+ --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -1.1982363188 0.5454170106 -0.6926393771 C 6.0 -0.9090287178 0.8497883312 0.7849432784 C 6.0 0.5953650924 0.8038085529 1.0858373231 C 6.0 1.1971105137 -0.5546535836 0.7039679009 C 6.0 0.9137220830 -0.8635418502 -0.7732643632 C 6.0 -0.5906520274 -0.8108833327 -1.0786142949 H 1.0 -0.7258052668 1.3302348970 -1.3141354218 C 6.0 -2.7033788170 0.5916534072 -0.9542420155 H 1.0 -1.3210602450 1.8384270512 1.0517040592 H 1.0 -1.4301697235 0.1038957502 1.4155994231 H 1.0 1.1100102101 1.5911366227 0.5026313750 H 1.0 0.7886878714 1.0137314352 2.1494070565 H 1.0 0.7083169962 -1.3399967037 1.3179615636 C 6.0 2.6988777473 -0.6068457177 0.9799541415 H 1.0 1.3216315509 -1.8538634766 -1.0407269538 H 1.0 1.4373680300 -0.1183540606 -1.4014901508 H 1.0 -0.7531549246 -1.0142677190 -2.1512905401 H 1.0 -1.1073023563 -1.6082041258 -0.5090169295 O 8.0 -3.0553964292 0.4486161444 -2.3407219451 O 8.0 3.0353378712 -0.3833125930 2.3597960314 H 1.0 -2.8479917768 -0.4584496911 -2.6032569176 H 1.0 2.6821129931 -1.1281141309 2.8665192283 H 1.0 -3.2093968119 -0.1811522521 -0.3434740047 H 1.0 -3.1054319159 1.5723603652 -0.6574922212 H 1.0 3.1144788170 -1.5709124158 0.6320755907 H 1.0 3.2066455548 0.1989420850 0.4260881637 --------------------------------------------------------------- E11 g+g+_g+g+ --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -1.2701192724 0.4703420405 -0.6755692786 C 6.0 -1.2640202245 0.7636665012 0.8320636730 C 6.0 0.1605451639 1.0027503019 1.3521236740 C 6.0 1.0765985697 -0.1925079082 1.0496905790 C 6.0 1.0715988115 -0.4881555090 -0.4565022678 C 6.0 -0.3531260946 -0.7219454243 -0.9811803661 H 1.0 -0.8821061677 1.3580329389 -1.2112583766 C 6.0 -2.7001400180 0.2278205568 -1.1573046923 H 1.0 -1.9002002193 1.6397620625 1.0469095924 H 1.0 -1.7068669949 -0.0965761337 1.3691568286 H 1.0 0.5762995274 1.9077532052 0.8697522295 H 1.0 0.1418709025 1.1962716090 2.4387048399 H 1.0 0.6873678218 -1.0811492544 1.5829779747 C 6.0 2.4863745543 0.0804652557 1.5733560972 H 1.0 1.6924018111 -1.3737016125 -0.6769071275 H 1.0 1.5198918755 0.3719267763 -0.9911751192 H 1.0 -0.3165231668 -0.9102762730 -2.0680183801 H 1.0 -0.7732935156 -1.6278445534 -0.5021918368 O 8.0 -2.8112127622 0.0727073622 -2.5818725139 O 8.0 3.3765716236 -1.0408853103 1.4470195912 H 1.0 -2.3974410048 -0.7686696086 -2.8178307462 H 1.0 3.5559699390 -1.1674615424 0.5053656807 H 1.0 -3.1216709216 -0.6534736433 -0.6362854216 H 1.0 -3.3306870996 1.0965447954 -0.9141124478 H 1.0 2.9054501107 0.9689881905 1.0627368125 H 1.0 2.4507267512 0.2973251771 2.6518610016 --------------------------------------------------------------- E12 aa_g+g- --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -1.0830822473 0.9243813715 -0.7395562057 C 6.0 -1.0137629030 0.9540402022 0.7950569189 C 6.0 0.4359052360 0.8381998441 1.2876606987 C 6.0 1.1094475228 -0.4310618585 0.7446625855 C 6.0 1.0435899175 -0.4515326537 -0.7880430148 C 6.0 -0.4049263234 -0.3425680463 -1.2833787596 H 1.0 -0.5308595494 1.8044118592 -1.1273406314 C 6.0 -2.5157032819 1.0642555281 -1.2426868038 H 1.0 -1.4718273899 1.8855783909 1.1718717323 H 1.0 -1.6094380669 0.1153404859 1.1940580346 H 1.0 1.0128609288 1.7201146093 0.9485731140 H 1.0 0.4635434794 0.8405108789 2.3914427120 H 1.0 0.5468927841 -1.3067464585 1.1306172459 C 6.0 2.5464295793 -0.5305567454 1.2532428972 H 1.0 1.5198813162 -1.3674769246 -1.1714128990 H 1.0 1.6331182355 0.4030310977 -1.1734170894 H 1.0 -0.4318874099 -0.3353611234 -2.3872656489 H 1.0 -0.9801689935 -1.2239847191 -0.9516362156 O 8.0 -3.2757528759 -0.0592196380 -0.7552546276 O 8.0 3.2229839193 -1.7277068747 0.8315457678 H 1.0 -4.1805521297 0.0311468495 -1.0832281521 H 1.0 2.7558449614 -2.4757110312 1.2301330490 H 1.0 -2.9524874192 2.0106524988 -0.8732945754 H 1.0 -2.5240803923 1.0813554106 -2.3482353724 H 1.0 3.1455712349 0.2975559252 0.8417542729 H 1.0 2.5637698673 -0.4462188787 2.3559509667 --------------------------------------------------------------- E13 g+g+_g-g- ------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.3238073812 0.6461434992 -1.3051489284 C 6.0 -1.2975363232 0.6919569501 -0.1183349441 C 6.0 -0.5566029679 0.6054433254 1.2239414900 C 6.0 0.3094568517 -0.6592783411 1.3063010068 C 6.0 1.2837462048 -0.7047702129 0.1199809893 C 6.0 0.5431783708 -0.6179357678 -1.2225359212 H 1.0 0.3397467805 1.5308253983 -1.2543363672 C 6.0 -1.0974254285 0.7226753241 -2.6210372629 H 1.0 -1.9006137730 1.6154954729 -0.1614090409 H 1.0 -2.0022858932 -0.1576284968 -0.1962847458 H 1.0 0.0951731113 1.4931400399 1.3412120978 H 1.0 -1.2901040752 0.6233891973 2.0485442662 H 1.0 -0.3549195794 -1.5432597731 1.2538792675 C 6.0 1.0820064067 -0.7385214349 2.6227626869 H 1.0 1.8866756065 -1.6283752472 0.1630275384 H 1.0 1.9886185187 0.1446946902 0.1985081185 H 1.0 1.2770313189 -0.6347969235 -2.0468423819 H 1.0 -0.1080961733 -1.5058739379 -1.3403022904 O 8.0 -0.2549399052 0.8165228752 -3.7815252316 O 8.0 0.2386737091 -0.8331814204 3.7826659056 H 1.0 0.1990335861 -0.0311423948 -3.8828930721 H 1.0 -0.2156699777 0.0143850477 3.8840523313 H 1.0 -1.7757334328 -0.1486461106 -2.7021275668 H 1.0 -1.7153657701 1.6333101009 -2.6416991658 H 1.0 1.6984496691 -1.6501446050 2.6425812546 H 1.0 1.7614105465 0.1317727447 2.7059999660 ------------------------------------------------------------ E14 aa_g+a --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -1.0519208211 0.7085921699 -0.9710201535 C 6.0 -1.3021139805 0.7590730557 0.5439714974 C 6.0 0.0142751274 0.9200185262 1.3177081697 C 6.0 1.0005206101 -0.2069720752 0.9763843996 C 6.0 1.2522552265 -0.2527799251 -0.5371631740 C 6.0 -0.0622709980 -0.4156795718 -1.3125583711 H 1.0 -0.5981501854 1.6728300833 -1.2783772440 C 6.0 -2.3534258087 0.5814821319 -1.7551845578 H 1.0 -1.9890823410 1.5904549246 0.7820033716 H 1.0 -1.8024467476 -0.1743777167 0.8530679458 H 1.0 0.4758750478 1.8926806062 1.0594754937 H 1.0 -0.1837065964 0.9351240972 2.4038149736 H 1.0 0.5531028629 -1.1709076262 1.2864957071 C 6.0 2.2958950853 -0.0318806958 1.7562473617 H 1.0 1.9471511378 -1.0732812020 -0.7733073105 H 1.0 1.7467577517 0.6912349262 -0.8394867611 H 1.0 0.1339957987 -0.4226522097 -2.3993291211 H 1.0 -0.5247562983 -1.3854677867 -1.0611710172 O 8.0 -2.9869058392 -0.6573801209 -1.3797808634 O 8.0 3.1429773445 -1.1653267942 1.4861894351 H 1.0 -3.8053234216 -0.7369830692 -1.8879071024 H 1.0 3.9599088544 -1.0519270275 1.9905931294 H 1.0 -3.0163128783 1.4357571343 -1.5228826878 H 1.0 -2.1387648074 0.5886446034 -2.8398961925 H 1.0 2.7934014817 0.9055734463 1.4412228380 H 1.0 2.0769843944 0.0345701160 2.8379002337 --------------------------------------------------------------- E15 aa_g+g+ --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -1.2061630288 0.9217052179 -0.5287606409 C 6.0 -0.8633714531 0.9450561684 0.9683470227 C 6.0 0.6521586303 0.8392194539 1.1886366712 C 6.0 1.2281635304 -0.4263051786 0.5352490235 C 6.0 0.8816214492 -0.4477499274 -0.9605529791 C 6.0 -0.6333794201 -0.3417043698 -1.1881031414 H 1.0 -0.7351256029 1.8052629680 -1.0055013608 C 6.0 -2.7060538996 1.0549053633 -0.7690860075 H 1.0 -1.2521444345 1.8719171965 1.4258571353 H 1.0 -1.3715527914 0.1001387518 1.4631542353 H 1.0 1.1496303557 1.7272009765 0.7527538618 H 1.0 0.8807673179 0.8406428706 2.2686851233 H 1.0 0.7684090346 -1.3118772232 1.0139787548 C 6.0 2.7360038899 -0.4983938546 0.7731283282 H 1.0 1.2562426644 -1.3745723572 -1.4293137913 H 1.0 1.3916952675 0.4022160373 -1.4559218777 H 1.0 -0.8574143524 -0.3339602883 -2.2693917602 H 1.0 -1.1346895014 -1.2257934205 -0.7589660794 O 8.0 -3.3595550697 -0.0776866973 -0.1643019650 O 8.0 3.3394073583 -1.7170484006 0.3069277941 H 1.0 -4.3097803947 0.0111856502 -0.3177887065 H 1.0 3.2671164036 -1.7270847027 -0.6573160019 H 1.0 -3.0749966995 1.9955616985 -0.3199210931 H 1.0 -2.9106895295 1.0806989830 -1.8554687979 H 1.0 3.2259485387 0.3790493711 0.3076932915 H 1.0 2.9486517374 -0.4701042869 1.8527029611 --------------------------------------------------------------- E16 aa_aa ------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.9363900402 0.5003398321 -1.0194939683 C 6.0 -1.1336626307 0.8114169528 0.4720294629 C 6.0 0.2101849687 0.8239673958 1.2141334720 C 6.0 0.9498353389 -0.5113838470 1.0393486137 C 6.0 1.1457831160 -0.8240642392 -0.4521444934 C 6.0 -0.1979768017 -0.8356146007 -1.1944418015 H 1.0 -0.3076974367 1.3013948352 -1.4580289938 C 6.0 -2.2547242055 0.5253993508 -1.7847987428 H 1.0 -1.6414808034 1.7855982951 0.5857199396 H 1.0 -1.7983094511 0.0465388629 0.9096311720 H 1.0 0.8476743443 1.6361524141 0.8240611442 H 1.0 0.0510643401 1.0242125633 2.2886021426 H 1.0 0.3232806460 -1.3128513482 1.4803234211 C 6.0 2.2700724054 -0.5325721500 1.8016641635 H 1.0 1.6524990597 -1.7989199567 -0.5650432510 H 1.0 1.8110415524 -0.0601003773 -0.8902460453 H 1.0 -0.0387988206 -1.0357914710 -2.2688903109 H 1.0 -0.8362851506 -1.6475095055 -0.8048397055 O 8.0 -3.1093001942 -0.5043333696 -1.2480249400 O 8.0 3.1203624109 0.4986385062 1.2613295463 H 1.0 -3.9426539054 -0.4810939940 -1.7372600109 H 1.0 3.9547733142 0.4788776274 1.7487818307 H 1.0 -2.7336813387 1.5159163907 -1.6735160713 H 1.0 -2.0673436829 0.3443438326 -2.8594912862 H 1.0 2.0849354129 -0.3506676322 2.8766119568 H 1.0 2.7511875522 -1.5220043675 1.6901327554 ------------------------------------------------------------ E17 aa_ag+ --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -1.1299212455 0.6259095159 -0.7649971435 C 6.0 -1.0462936082 0.6929204969 0.7676374643 C 6.0 0.4134242219 0.6274646235 1.2395989810 C 6.0 1.1088219187 -0.6416292969 0.7231352180 C 6.0 1.0215494448 -0.7118783745 -0.8081327501 C 6.0 -0.4358916942 -0.6421057387 -1.2855472234 H 1.0 -0.5961870182 1.5056700922 -1.1782675986 C 6.0 -2.5695184887 0.7288539686 -1.2566906605 H 1.0 -1.5247654475 1.6205861593 1.1284130032 H 1.0 -1.6136240210 -0.1523022095 1.1932407983 H 1.0 0.9490372011 1.5179855668 0.8586381299 H 1.0 0.4604025278 0.6613130930 2.3431830855 H 1.0 0.5702649694 -1.5157437050 1.1428924435 C 6.0 2.5523197496 -0.7484574723 1.2199076606 H 1.0 1.4948329188 -1.6436992406 -1.1642363007 H 1.0 1.6003626433 0.1258355840 -1.2352519384 H 1.0 -0.4778465437 -0.6623599536 -2.3888871123 H 1.0 -0.9922021289 -1.5239586303 -0.9239204029 O 8.0 -3.3050140434 -0.3943237815 -0.7327440951 O 8.0 3.4039187417 0.3092435578 0.7424531966 H 1.0 -4.2137916089 -0.3296500350 -1.0557115960 H 1.0 3.1297952259 1.1242206702 1.1849461731 H 1.0 -3.0187305224 1.6768791705 -0.9068232843 H 1.0 -2.5890311232 0.7177473671 -2.3621551591 H 1.0 2.5691230796 -0.7846548487 2.3252869937 H 1.0 3.0125548513 -1.6749365790 0.8436421172 --------------------------------------------------------------- E18 ag+_ag- --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- --------------------------------------------------------------- A01 g+g-_g-g+ --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -1.2543303151 0.1239739704 -0.8143097714 C 6.0 -1.2522598899 0.3919692915 0.7023995571 C 6.0 0.1249910165 0.8605350574 1.2045566949 C 6.0 1.2526430645 -0.1195721655 0.8246985059 C 6.0 1.2507012045 -0.3873976691 -0.6920332063 C 6.0 -0.1265210935 -0.8557932679 -1.1942759215 H 1.0 -2.2220708718 -0.3442856346 -1.0831769681 C 6.0 -1.1507707201 1.4185151264 -1.6286073506 H 1.0 -2.0133603846 1.1512156088 0.9427014664 H 1.0 -1.5480039516 -0.5332636032 1.2270045237 H 1.0 0.3545107822 1.8528978844 0.7796392200 H 1.0 0.0949125862 0.9952769469 2.3002672162 H 1.0 2.2205892270 0.3480907655 1.0938906229 C 6.0 1.1475981934 -1.4146038509 1.6381908442 H 1.0 2.0115902917 -1.1469113112 -0.9320723943 H 1.0 1.5467506007 0.5376935162 -1.2166464027 H 1.0 -0.0963442901 -0.9900403543 -2.2900552829 H 1.0 -0.3559582265 -1.8484027336 -0.7698908122 O 8.0 -2.2172470026 2.3426265920 -1.3514142800 O 8.0 2.2116514256 -2.3408590384 1.3588216091 H 1.0 -3.0458528685 1.9068012425 -1.5977229199 H 1.0 3.0414597050 -1.9081342613 1.6064136482 H 1.0 -0.2325973409 1.9730727338 -1.3902808203 H 1.0 -1.1219918156 1.1724288213 -2.7066662644 H 1.0 1.1204659666 -1.1697820063 2.7166317500 H 1.0 0.2277347071 -1.9665916609 1.4002167362 --------------------------------------------------------------- A02 g+a_g-g+ --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -1.0959629749 0.7417848895 -0.7114009678 C 6.0 -0.7974273244 0.9790202358 0.7812941531 C 6.0 0.6733157592 0.6916451282 1.1301475689 C 6.0 1.1078441967 -0.7281929030 0.7148220494 C 6.0 0.8081981753 -0.9745249102 -0.7761013007 C 6.0 -0.6604224541 -0.6768652014 -1.1281070763 H 1.0 -2.1855497710 0.8385396888 -0.8670052790 C 6.0 -0.4413242676 1.7953281286 -1.6030216764 H 1.0 -1.0525658167 2.0165516405 1.0469250874 H 1.0 -1.4578310642 0.3261293487 1.3783686167 H 1.0 1.3237265902 1.4267227428 0.6249016872 H 1.0 0.8344267095 0.8332358649 2.2135967728 H 1.0 2.2023017136 -0.8126419777 0.8685261086 C 6.0 0.4558986507 -1.7845824317 1.6143334207 H 1.0 1.0470698195 -2.0195481487 -1.0303470693 H 1.0 1.4767308818 -0.3388871827 -1.3826593069 H 1.0 -0.8188508251 -0.8189778797 -2.2116381791 H 1.0 -1.3144573074 -1.4096197823 -0.6248281034 O 8.0 -0.9541653325 3.0838431114 -1.2113441387 O 8.0 0.8863144502 -3.1228290713 1.3098779327 H 1.0 -0.5507543460 3.7500839579 -1.7843719184 H 1.0 1.8418010541 -3.1580429793 1.4613583791 H 1.0 0.6577253623 1.7790229900 -1.5026946351 H 1.0 -0.6941008925 1.5844209513 -2.6586006141 H 1.0 0.6628513422 -1.5432720902 2.6738685554 H 1.0 -0.6351223290 -1.8065741201 1.4858199333 --------------------------------------------------------------- A03 g+a_g-a --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -1.1069254630 0.5496018217 -0.8617906678 C 6.0 -1.0777360827 0.7904300284 0.6600178819 C 6.0 0.3533189306 0.7597105174 1.2252575452 C 6.0 1.1028506069 -0.5398552070 0.8705103901 C 6.0 1.0738301548 -0.7807332271 -0.6512525514 C 6.0 -0.3572329740 -0.7498480310 -1.2164120720 H 1.0 -2.1612112744 0.4495461732 -1.1773995253 C 6.0 -0.5402895267 1.7350347417 -1.6408086618 H 1.0 -1.5529276749 1.7573202374 0.8873881071 H 1.0 -1.6903040472 0.0129872532 1.1492481687 H 1.0 0.9249208798 1.6165173451 0.8281671412 H 1.0 0.3244602182 0.8928078654 2.3212792659 H 1.0 2.1570918399 -0.4403611196 1.1864850104 C 6.0 0.5347819652 -1.7251349613 1.6486904783 H 1.0 1.5486697987 -1.7478614615 -0.8780327908 H 1.0 1.6869023894 -0.0038603446 -1.1407319719 H 1.0 -0.3286991594 -0.8834674531 -2.3123740377 H 1.0 -0.9288528423 -1.6065234665 -0.8189194941 O 8.0 -1.3502464298 2.8879915957 -1.3368977098 O 8.0 1.3413347872 -2.8796268871 1.3415819468 H 1.0 -0.9919913529 3.6395425160 -1.8285855619 H 1.0 0.9824432275 -3.6308887905 1.8332309555 H 1.0 0.5112804801 1.9289437998 -1.3680666100 H 1.0 -0.5806126830 1.5107551805 -2.7227894173 H 1.0 0.5771693549 -1.5028238451 2.7310250760 H 1.0 -0.5177751231 -1.9155942812 1.3771891047 --------------------------------------------------------------- A04 g+g-_g+g- --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -1.1237914871 0.9040946275 -0.4780142626 C 6.0 -0.5754008996 0.6414513915 0.9370650070 C 6.0 0.8808969486 0.1479083550 0.9153829150 C 6.0 1.0621625443 -1.0960963481 0.0255688021 C 6.0 0.5148475404 -0.8340212960 -1.3913820937 C 6.0 -0.9439348147 -0.3405936083 -1.3693299140 H 1.0 -2.2092534339 1.1135917156 -0.3997265521 C 6.0 -0.4842176326 2.1374537387 -1.1261542776 H 1.0 -0.6451439800 1.5638568478 1.5350780668 H 1.0 -1.2147422786 -0.1081258897 1.4352058633 H 1.0 1.5406216185 0.9518814196 0.5450260291 H 1.0 1.2091528217 -0.0828255433 1.9412328766 H 1.0 2.1461235030 -1.3097306084 -0.0615928084 C 6.0 0.4155551953 -2.3442186509 0.6373284612 H 1.0 0.5883129130 -1.7522374795 -2.0007268149 H 1.0 1.1542865163 -0.0829527970 -1.8863239239 H 1.0 -1.2780486801 -0.1200362451 -2.3987006818 H 1.0 -1.6028777714 -1.1434048001 -0.9961831080 O 8.0 -0.6895275469 3.3398258549 -0.3654080708 O 8.0 0.9445859308 -2.6720186463 1.9331744456 H 1.0 -1.6449626682 3.4868333859 -0.3126512895 H 1.0 1.8904846062 -2.8456079021 1.8218974598 H 1.0 0.6076958636 2.0358464117 -1.1963203538 H 1.0 -0.8761283262 2.2580397985 -2.1538391899 H 1.0 -0.6607902972 -2.1992846263 0.8047515206 H 1.0 0.5347938146 -3.1976891056 -0.0566281063 --------------------------------------------------------------- A05 g+a_g+g- --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -0.8243741242 0.5759460609 -1.1405493501 C 6.0 -1.0667631963 0.5737292433 0.3810216170 C 6.0 0.2393756805 0.4361790168 1.1807158454 C 6.0 1.0505237723 -0.8056722673 0.7645632358 C 6.0 1.2937779257 -0.8114949493 -0.7577436262 C 6.0 -0.0147399643 -0.6674517064 -1.5574757252 H 1.0 -1.8038528624 0.5461086665 -1.6511247946 C 6.0 -0.1379958297 1.8568441999 -1.6116328487 H 1.0 -1.5893348348 1.4984219339 0.6705000682 H 1.0 -1.7436499613 -0.2623169982 0.6294559387 H 1.0 0.8630884131 1.3354647784 1.0333595536 H 1.0 0.0125853665 0.3824711286 2.2574175548 H 1.0 2.0374359837 -0.7653116675 1.2675262888 C 6.0 0.3819162095 -2.1098271107 1.2144282516 H 1.0 1.8109040723 -1.7417279774 -1.0533599736 H 1.0 1.9786573634 0.0159276983 -1.0114411032 H 1.0 0.2111533283 -0.6289672089 -2.6378870330 H 1.0 -0.6424840353 -1.5623366933 -1.4055097919 O 8.0 -1.0048274289 2.9612730349 -1.2885741885 O 8.0 0.2024956120 -2.1853674296 2.6388897705 H 1.0 -0.5693083286 3.7748547363 -1.5773660697 H 1.0 1.0817105349 -2.1403227620 3.0414981790 H 1.0 0.8426309259 1.9898950427 -1.1228507935 H 1.0 0.0250465590 1.8021131165 -2.7041234780 H 1.0 -0.6312721755 -2.2067113295 0.8002402946 H 1.0 0.9754709942 -2.9710205570 0.8533821783 --------------------------------------------------------------- A06 g+a_g+a --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -1.0005324996 0.5888826018 -0.9906538064 C 6.0 -0.9898321511 0.5724538102 0.5502908826 C 6.0 0.4283679735 0.4164080715 1.1230882934 C 6.0 1.1489448557 -0.8293779690 0.5718035704 C 6.0 1.1394050530 -0.8195488990 -0.9695526271 C 6.0 -0.2788634429 -0.6540272486 -1.5477798474 H 1.0 -2.0506155847 0.5703043656 -1.3345398153 C 6.0 -0.3916107419 1.8710521777 -1.5553889351 H 1.0 -1.4506685226 1.4976492585 0.9294437269 H 1.0 -1.6250681379 -0.2612999474 0.8979372402 H 1.0 1.0296033710 1.3091002799 0.8756696694 H 1.0 0.3878828470 0.3597074690 2.2218871166 H 1.0 2.1982715468 -0.8100791746 0.9179538453 C 6.0 0.5474469813 -2.1260463440 1.1106419300 H 1.0 1.5939198574 -1.7487311756 -1.3568569889 H 1.0 1.7821964724 0.0063917839 -1.3197758197 H 1.0 -0.2288088813 -0.6009315737 -2.6499144693 H 1.0 -0.8830601357 -1.5465498139 -1.3100207085 O 8.0 -1.1905714013 2.9761991577 -1.0901586984 O 8.0 0.6984606312 -2.1162198480 2.5434601075 H 1.0 -0.7937839657 3.7913701052 -1.4264833560 H 1.0 0.2972582146 -2.9250567559 2.8896089794 H 1.0 0.6548450650 1.9960118810 -1.2278169752 H 1.0 -0.4051158582 1.8250391041 -2.6603204748 H 1.0 -0.5194932959 -2.2143723435 0.8425901060 H 1.0 1.0863417498 -2.9870689726 0.6730770543 --------------------------------------------------------------- A07 g+a_g+g+ --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -0.8010906842 0.1803005049 -1.2854196636 C 6.0 -1.0405124873 0.7094668905 0.1421016340 C 6.0 0.2679599980 0.8162305655 0.9423092893 C 6.0 1.0282811186 -0.5224474067 1.0064672496 C 6.0 1.2672984921 -1.0623999255 -0.4182523753 C 6.0 -0.0312785034 -1.1544882337 -1.2428616914 H 1.0 -1.7827030766 0.0072128549 -1.7621473801 C 6.0 -0.0751922226 1.2003195996 -2.1609875205 H 1.0 -1.5362359432 1.6909905882 0.0917627003 H 1.0 -1.7410788200 0.0254338585 0.6539869889 H 1.0 0.9236232950 1.5750990703 0.4808120683 H 1.0 0.0634402969 1.1905854161 1.9606893327 H 1.0 2.0077037304 -0.3471292137 1.4868335837 C 6.0 0.3080676625 -1.5679826362 1.8661583253 H 1.0 1.7449646517 -2.0568778116 -0.3665168567 H 1.0 1.9878637047 -0.4022076447 -0.9312882812 H 1.0 0.2026911763 -1.4883135802 -2.2693221400 H 1.0 -0.6914248417 -1.9264373380 -0.8121226459 O 8.0 -0.8895116211 2.3872837680 -2.2176838308 O 8.0 0.1780753186 -1.1746695369 3.2434424312 H 1.0 -0.4363809876 3.0317648777 -2.7784847017 H 1.0 -0.4652101980 -0.4538182045 3.2826754626 H 1.0 0.9211927352 1.4434046707 -1.7531866404 H 1.0 0.0604324884 0.7768371190 -3.1733612903 H 1.0 -0.6815311196 -1.8206299795 1.4480648118 H 1.0 0.9050558372 -2.4928782724 1.8884911401 --------------------------------------------------------------- A08 g+g+_g+g- --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -0.9195604674 0.3516691754 -1.1605454767 C 6.0 -0.8918982558 0.8503540828 0.2969322978 C 6.0 0.4974424496 0.7069033661 0.9403975142 C 6.0 1.0157772882 -0.7422537516 0.8722694416 C 6.0 0.9848789745 -1.2632797788 -0.5782322967 C 6.0 -0.4016934449 -1.0991712568 -1.2296511744 H 1.0 -1.9648458860 0.3708849057 -1.5176167548 C 6.0 -0.1247807273 1.2583734444 -2.1077058187 H 1.0 -1.2284919673 1.9005576988 0.3510800477 H 1.0 -1.6320483008 0.2785088399 0.8828306364 H 1.0 1.2212681137 1.3654560492 0.4277376692 H 1.0 0.4586525337 1.0345173434 1.9912957649 H 1.0 2.0686321991 -0.7530409738 1.2175977244 C 6.0 0.2369465084 -1.6768371968 1.8052741469 H 1.0 1.2835417643 -2.3263642934 -0.6019832295 H 1.0 1.7409200596 -0.7176418329 -1.1680598585 H 1.0 -0.3590248861 -1.4327230889 -2.2815951854 H 1.0 -1.1292307960 -1.7595483287 -0.7268091198 O 8.0 -0.6605864027 2.5899998597 -2.1951716016 O 8.0 0.2830380580 -1.2614687598 3.1807705144 H 1.0 -0.5069171776 3.0239388186 -1.3446966935 H 1.0 1.2095419129 -1.2918664346 3.4597164850 H 1.0 0.9425323616 1.2964138182 -1.8291589643 H 1.0 -0.1867409177 0.8582191082 -3.1315093034 H 1.0 -0.8329043257 -1.6967686443 1.5552676747 H 1.0 0.6241013317 -2.7075521699 1.6983555603 --------------------------------------------------------------- A09 g+g+_g-g+ --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -0.9811550176 0.8717806195 -0.7373667856 C 6.0 -0.9444281574 0.8179674163 0.8018976643 C 6.0 0.4514825043 0.4543531155 1.3388000050 C 6.0 0.9689118331 -0.8746385142 0.7527290871 C 6.0 0.9277317612 -0.8425273961 -0.7867122749 C 6.0 -0.4631231500 -0.4574577644 -1.3227803654 H 1.0 -2.0293008257 1.0160832996 -1.0551207396 C 6.0 -0.1927714301 2.0589303747 -1.3027112280 H 1.0 -1.2777309927 1.7801838038 1.2289006261 H 1.0 -1.6826887573 0.0736135603 1.1468384347 H 1.0 1.1698697433 1.2547218794 1.0876069401 H 1.0 0.4262828289 0.3973182868 2.4413698300 H 1.0 2.0227488377 -1.0024272441 1.0706624192 C 6.0 0.1900154358 -2.0647975038 1.3254468419 H 1.0 1.2173820442 -1.8299037798 -1.1799494879 H 1.0 1.6823719547 -0.1225182572 -1.1475525977 H 1.0 -0.4304049648 -0.3940904294 -2.4246958735 H 1.0 -1.1845672069 -1.2579574774 -1.0840969918 O 8.0 -0.7259317850 3.3336771131 -0.9024189271 O 8.0 0.6855287556 -3.3319123671 0.8614895045 H 1.0 -0.5494401648 3.4422533094 0.0420609142 H 1.0 1.6003955164 -3.4130161706 1.1674485925 H 1.0 0.8771914776 1.9952779655 -1.0398633022 H 1.0 -0.2650745166 2.0514747062 -2.4011604946 H 1.0 0.2114974142 -2.0214437128 2.4307081661 H 1.0 -0.8631931383 -2.0461748331 1.0126700425 --------------------------------------------------------------- A10 g+a_g-g- --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -1.3092273196 0.4175855134 -0.6131233136 C 6.0 -1.1701815529 0.1454469281 0.8971645772 C 6.0 0.2596568367 0.4032844226 1.4054847173 C 6.0 1.3236014176 -0.3867427770 0.6163833134 C 6.0 1.1795718692 -0.1052588152 -0.8916460356 C 6.0 -0.2475071208 -0.3732299600 -1.4026105923 H 1.0 -2.3119331532 0.0843795530 -0.9362482745 C 6.0 -1.2322264463 1.9085051114 -0.9376294490 H 1.0 -1.8861130370 0.7741660441 1.4488083659 H 1.0 -1.4535353585 -0.9034197379 1.0918092117 H 1.0 0.4889207332 1.4808001494 1.3327629097 H 1.0 0.3242431190 0.1491831168 2.4782485961 H 1.0 2.3267730206 -0.0532374531 0.9375674516 C 6.0 1.2428262714 -1.8822378900 0.9450425446 H 1.0 1.9083730278 -0.7050055974 -1.4648195060 H 1.0 1.4530615055 0.9469465289 -1.0820376829 H 1.0 -0.3132341498 -0.1287241751 -2.4774497055 H 1.0 -0.4793629054 -1.4496632018 -1.3172761129 O 8.0 -2.3224521877 2.5591129699 -0.2569706628 O 8.0 2.3038664809 -2.6498737902 0.3488929392 H 1.0 -2.2733140845 3.5046487747 -0.4533103656 H 1.0 2.1369759026 -2.6921649196 -0.6024320039 H 1.0 -0.2706274366 2.3416805471 -0.6125574611 H 1.0 -1.3221289396 2.0479928863 -2.0309162151 H 1.0 1.3645677928 -2.0212162141 2.0303356465 H 1.0 0.2632957148 -2.3052380142 0.6637671078 --------------------------------------------------------------- A11 g+g+_g+g+ --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -0.5916489548 0.6742802899 -1.2349118699 C 6.0 -0.8349918242 0.9153004091 0.2672272182 C 6.0 0.3611440372 0.4703985197 1.1256445694 C 6.0 0.7179097479 -1.0114834100 0.8992196762 C 6.0 0.9541772449 -1.2745936238 -0.6018356901 C 6.0 -0.2215046308 -0.8027490127 -1.4798113454 H 1.0 -1.5254965426 0.9002519733 -1.7800633043 C 6.0 0.4801788001 1.6061038154 -1.8134242259 H 1.0 -1.0663527445 1.9787210357 0.4518913198 H 1.0 -1.7417286209 0.3613439811 0.5688665343 H 1.0 1.2464684843 1.0850519365 0.8839589985 H 1.0 0.1578458693 0.6564839687 2.1945202270 H 1.0 1.6501209975 -1.2333558617 1.4489919255 C 6.0 -0.3468934259 -1.9647097143 1.4550704330 H 1.0 1.1319255322 -2.3516920062 -0.7683455241 H 1.0 1.8800892547 -0.7599728999 -0.9107600572 H 1.0 0.0280518463 -0.9534374208 -2.5449698246 H 1.0 -1.1088648418 -1.4278358140 -1.2814625218 O 8.0 0.1229943611 2.9966362703 -1.7289744111 O 8.0 -0.5172930240 -1.8522200831 2.8786504400 H 1.0 0.1937309202 3.2635758895 -0.8023761793 H 1.0 -0.9761119274 -1.0197934986 3.0559273502 H 1.0 1.4625167470 1.4359506021 -1.3404366429 H 1.0 0.5915054399 1.4036483698 -2.8898192968 H 1.0 -1.3155054485 -1.8311074067 0.9435684610 H 1.0 -0.0241572971 -3.0036463094 1.2862937404 --------------------------------------------------------------- A12 g+g+_g-g- --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -1.2034169865 0.5761210485 -0.7007572114 C 6.0 -0.9398264773 0.8227832375 0.7972528524 C 6.0 0.5582757139 0.7588379963 1.1462543595 C 6.0 1.2075171335 -0.5697863114 0.7083732011 C 6.0 0.9440102149 -0.8168511651 -0.7893110451 C 6.0 -0.5540417592 -0.7523471135 -1.1387927582 H 1.0 -2.2949484090 0.5053729651 -0.8556671030 C 6.0 -0.7205259628 1.7348287753 -1.5816090695 H 1.0 -1.3603648804 1.7964586627 1.1044977353 H 1.0 -1.4927787627 0.0681759858 1.3823176128 H 1.0 1.0929570013 1.5912714286 0.6552407340 H 1.0 0.6952884245 0.9037181500 2.2323263056 H 1.0 2.2990911152 -0.4992684642 0.8630369806 C 6.0 0.7238420217 -1.7278037301 1.5898021732 H 1.0 1.3644491100 -1.7908369089 -1.0953991821 H 1.0 1.4974628015 -0.0627626126 -1.3746217878 H 1.0 -0.6908240094 -0.8965824434 -2.2249380973 H 1.0 -1.0893082874 -1.5849402546 -0.6486044951 O 8.0 -1.4202843728 2.9646724584 -1.3253132913 O 8.0 1.4155232891 -2.9609186121 1.3271474259 H 1.0 -1.1362581480 3.2903927620 -0.4602571244 H 1.0 1.1178905290 -3.2884045674 0.4674907524 H 1.0 0.3678567612 1.8899513340 -1.4860045023 H 1.0 -0.9311362250 1.5008315685 -2.6365343918 H 1.0 0.9418455740 -1.4965863606 2.6438949073 H 1.0 -0.3659154093 -1.8766978288 1.5005450193 --------------------------------------------------------------- A13 aa_g+g- --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -1.3430471936 0.5161313177 -0.8486681820 C 6.0 -1.0390139364 0.8162821345 0.6347719277 C 6.0 0.4525266957 0.7172081869 0.9982311256 C 6.0 1.0563734979 -0.6355884048 0.5806378056 C 6.0 0.8302175726 -0.8766596694 -0.9239573251 C 6.0 -0.6585949964 -0.7893300365 -1.3081038555 H 1.0 -2.4363382674 0.3613864968 -0.9360186680 C 6.0 -1.0778476010 1.6995131304 -1.7775900371 H 1.0 -1.4170138415 1.8219666834 0.8903989295 H 1.0 -1.6115159295 0.1067168356 1.2579749394 H 1.0 1.0072959525 1.5210934993 0.4911555297 H 1.0 0.5723193570 0.8552825609 2.0849632819 H 1.0 2.1499957239 -0.5971665383 0.7576026941 C 6.0 0.5169151397 -1.8027358220 1.4142252321 H 1.0 1.2237046289 -1.8687377861 -1.2100420593 H 1.0 1.3956875008 -0.1219069358 -1.4903590929 H 1.0 -0.7658964498 -0.8948594013 -2.4023390821 H 1.0 -1.2028933784 -1.6404581646 -0.8620608683 O 8.0 0.3265627820 2.0321378422 -1.7953829251 O 8.0 0.7621799800 -1.6499000836 2.8238065719 H 1.0 0.4379192244 2.7855151754 -2.3919723745 H 1.0 1.7203354438 -1.5736580848 2.9396026485 H 1.0 -1.4147161904 1.4385861244 -2.7985460291 H 1.0 -1.6666119884 2.5689871533 -1.4298589611 H 1.0 -0.5755076808 -1.8894978780 1.3307836236 H 1.0 0.9559939545 -2.7499383356 1.0473851505 --------------------------------------------------------------- A14 aa_g+a --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -1.2232353961 0.3245848201 -1.0919276063 C 6.0 -1.2429073060 0.6535361277 0.4166002171 C 6.0 0.1547436599 0.7579636013 1.0502344418 C 6.0 1.0038144890 -0.4980322935 0.7816110775 C 6.0 1.0957981791 -0.7570074605 -0.7340382250 C 6.0 -0.2908190265 -0.8684950739 -1.3956657220 H 1.0 -2.2495511320 0.0197805231 -1.3765441105 C 6.0 -0.9577580355 1.5402877274 -1.9783597026 H 1.0 -1.7962923332 1.5956120739 0.5783942371 H 1.0 -1.8195183299 -0.1323518584 0.9363726824 H 1.0 0.6813220032 1.6288482272 0.6311884516 H 1.0 0.0577665757 0.9111203684 2.1365321393 H 1.0 2.0226208043 -0.3177197262 1.1696677148 C 6.0 0.4765803553 -1.7273332590 1.5182958000 H 1.0 1.6674448486 -1.6829118854 -0.9260563502 H 1.0 1.6505612654 0.0732344194 -1.1958281828 H 1.0 -0.1727753356 -0.9720466023 -2.4890635876 H 1.0 -0.7886495319 -1.7924049404 -1.0517569009 O 8.0 0.3697899926 2.0586230109 -1.7525592518 O 8.0 0.5019009905 -1.4420131556 2.9315160134 H 1.0 0.4832915158 2.8261972846 -2.3304133656 H 1.0 0.1769076848 -2.2248968943 3.3967127062 H 1.0 -1.0696149401 1.2439365696 -3.0384191559 H 1.0 -1.7102294568 2.3198377434 -1.7551170905 H 1.0 -0.5518774619 -1.9748100148 1.2025773492 H 1.0 1.1245459214 -2.5939793328 1.2898164213 --------------------------------------------------------------- A15 aa_g+g+ --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -1.1987052012 0.5254627977 -1.0453835127 C 6.0 -1.1185121529 0.8286379855 0.4664779834 C 6.0 0.3049254549 0.7224471305 1.0410106134 C 6.0 0.9527032235 -0.6416535394 0.7384235593 C 6.0 0.9522485235 -0.8837083698 -0.7834650988 C 6.0 -0.4576381933 -0.7831312333 -1.3960581689 H 1.0 -2.2673458011 0.3748728023 -1.2942472849 C 6.0 -0.7931985707 1.7074667807 -1.9241740208 H 1.0 -1.5255250334 1.8366356468 0.6610447345 H 1.0 -1.7834133717 0.1214308025 0.9947276491 H 1.0 0.9338833358 1.5125063472 0.6042533810 H 1.0 0.2812450178 0.9078244764 2.1302227561 H 1.0 1.9997899440 -0.6148192261 1.0899011701 C 6.0 0.2772606160 -1.7999708510 1.4804237534 H 1.0 1.3747855558 -1.8803735797 -1.0037932549 H 1.0 1.6070803337 -0.1375895529 -1.2578943552 H 1.0 -0.3923409194 -0.8824884068 -2.4940940276 H 1.0 -1.0712115054 -1.6317951300 -1.0466743180 O 8.0 0.5986290937 2.0342229501 -1.7296742400 O 8.0 0.3789885896 -1.6935747883 2.9121481196 H 1.0 0.8060232529 2.7793929921 -2.3108139323 H 1.0 -0.1123475898 -0.9044974769 3.1794617728 H 1.0 -0.9738068757 1.4457633465 -2.9835889863 H 1.0 -1.4245345542 2.5795716442 -1.6700821569 H 1.0 -0.7810693506 -1.9064353151 1.1843899866 H 1.0 0.7880161784 -2.7422782332 1.2287978782 --------------------------------------------------------------- A16 aa_aa --------------------------------------------------------------- ATOM ATOMIC COORDINATES (ANGSTROM) CHARGE X Y Z --------------------------------------------------------------- C 6.0 -0.3750635737 0.2001505805 -1.4560291956 C 6.0 -1.2284773597 0.7884906085 -0.3139202468 C 6.0 -0.4398389806 1.0301381976 0.9859079769 C 6.0 0.3530779445 -0.2023625271 1.4670809894 C 6.0 1.2064572504 -0.7908421970 0.3250350095 C 6.0 0.4176842203 -1.0323624056 -0.9749368389 H 1.0 -1.0763251428 -0.1494921834 -2.2391589749 C 6.0 0.4786670237 1.2362670119 -2.1843294310 H 1.0 -1.6807871208 1.7398935140 -0.6478723157 H 1.0 -2.0521065953 0.0880454462 -0.1075962725 H 1.0 0.2729409879 1.8532543850 0.8245362880 H 1.0 -1.1374625043 1.3497020989 1.7811229089 H 1.0 1.0544315405 0.1473205963 2.2501803902 C 6.0 -0.5006824497 -1.2385467330 2.1952387019 H 1.0 1.6585434336 -1.7422541232 0.6590678816 H 1.0 2.0304241102 -0.0907394463 0.1187832511 H 1.0 1.1151512478 -1.3522185001 -1.7702022293 H 1.0 -0.2953100604 -1.8553312240 -0.8135033245 O 8.0 1.4670103294 1.8061260354 -1.2977761949 O 8.0 -1.4896611409 -1.8074184950 1.3087717460 H 1.0 1.9742275596 2.4523762829 -1.8087849713 H 1.0 -1.9958404439 -2.4547982145 1.8193026775 H 1.0 0.9811921113 0.7512441629 -3.0423939757 H 1.0 -0.1791540641 2.0358008731 -2.5743681957 H 1.0 0.1570422255 -2.0384435695 2.5847191098 H 1.0 -1.0025405486 -0.7537101746 3.0538952361 ---------------------------------------------------------------