AMS 2021.106 r99350 2021-12-03 2023-12-04T15:19:01.000 GEOMETRY OPTIMIZATION DFT PBE0 == Not Default == 3605.035827 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Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 37.50000 2.76000 1 3 4134.34536396 12861.70068719 Acetonitrile DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization GeometryOptimization MaxIterations 10000 End System Atoms P -0.222002320691611 0.1010533987828399 -0.447798706729236 adf.R=1.85 W 2.312782875603201 2.564102105362583 -0.9265565036419731 adf.R=1.992 W -2.720324271453717 2.559452027914086 -1.127909548332644 adf.R=1.992 W -2.750375904348933 -2.316544832543884 0.2186554729532155 adf.R=1.992 W 2.266433800162312 -2.400020427374218 0.0374779683419099 adf.R=1.992 W -0.1129405235426939 3.119713185578204 1.433693180656504 adf.R=1.992 W -0.3405682187905693 -1.765496114135792 2.589215333230638 adf.R=1.992 W -0.1462982793346919 -2.922438711472497 -2.339322188663611 adf.R=1.992 W -0.2976802706313917 1.971712841784333 -3.479908532474136 adf.R=1.992 W -2.751085407602798 -0.358453381244321 -2.922596166379039 adf.R=1.992 W 2.308526764927281 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3.088773737448342 adf.R=1.517 N 0.4150742720289283 8.039075261613906 -0.07570343374091582 adf.R=1.608 C -0.9757983721028618 7.526991696773284 0.2461588840434163 adf.R=1.7 C 0.7419686667455574 7.838507787512219 -1.534181964973429 adf.R=1.7 C 0.4367012894538523 9.518757709285158 0.2434506672041833 adf.R=1.7 C 1.358417672930862 7.274923729905971 0.8463514913467508 adf.R=1.7 C -2.126802899752276 8.175462239728262 -0.4940866024280184 adf.R=1.7 H -1.088842354094045 7.656866475678909 1.323392088645312 adf.R=1.35 H -0.9546308096618537 6.456222557557454 0.04619823642211499 adf.R=1.35 C 0.5115530115441143 6.433409197137832 -2.057766697508702 adf.R=1.7 H 1.785494692451817 8.122634266274973 -1.657102606492892 adf.R=1.35 H 0.1404082052762157 8.56537953398513 -2.077777218898524 adf.R=1.35 C 1.781564075921479 10.21537059648187 0.2104056592511876 adf.R=1.7 H -0.00307711958374971 9.610904393298377 1.237781283857957 adf.R=1.35 H -0.2435201748866097 9.979320779030456 -0.4698014757435399 adf.R=1.35 C 2.795530495702681 7.095993001197381 0.3974689690254664 adf.R=1.7 H 0.9088737621160848 6.294627160973747 0.9988875076277975 adf.R=1.35 H 1.31058126542542 7.801834567064445 1.800622607382412 adf.R=1.35 C -3.431609147343674 7.470502729078905 -0.1347049580175584 adf.R=1.7 H -1.976973626167323 8.117749033769224 -1.576056393802062 adf.R=1.35 H -2.214809735470305 9.232571178744109 -0.2347929569986311 adf.R=1.35 C 1.170423071474914 6.234017739833164 -3.420041577169316 adf.R=1.7 H -0.5597048892538553 6.230711420738159 -2.148070137397138 adf.R=1.35 H 0.9091341607593284 5.695518687021447 -1.356816161346485 adf.R=1.35 H 2.422549907176749 9.826807770303683 1.003025969242273 adf.R=1.35 C 1.60971945874185 11.72136844470525 0.4179012862136797 adf.R=1.7 H 2.291784343295496 10.04686514106093 -0.7415660764754726 adf.R=1.35 H 3.269661028652024 8.048400225415204 0.1568966502051635 adf.R=1.35 H 2.83931185696142 6.477325500961646 -0.5021132463464918 adf.R=1.35 C 3.589954649422488 6.403836216004444 1.501370299272126 adf.R=1.7 H -3.576656958209703 7.513525148273201 0.9494520456316794 adf.R=1.35 H -3.358150483900721 6.410085463231293 -0.3968686417562304 adf.R=1.35 C -4.630000267382302 8.08769491208731 -0.836700129373884 adf.R=1.7 C 0.6135893417319334 7.127783832736445 -4.51898919878743 adf.R=1.7 H 1.036925885029961 5.187839074669847 -3.702829254511109 adf.R=1.35 H 2.250016094053612 6.391331427814829 -3.325358226033022 adf.R=1.35 H 2.602570788709955 12.1434089075712 0.590029942584701 adf.R=1.35 H 1.040638003951258 11.89830460700939 1.336578379505138 adf.R=1.35 C 0.955598535012176 12.44770919204421 -0.7485573671107902 adf.R=1.7 H 3.101032715570234 5.458282144765628 1.757127352339663 adf.R=1.35 H 3.569699887649775 7.02100036679264 2.405171109411489 adf.R=1.35 C 5.028839379605735 6.139237647150515 1.089117103818513 adf.R=1.7 H -4.7459124839017 9.140390490135639 -0.5665018320866503 adf.R=1.35 H -5.551379404624261 7.569107719913775 -0.5654183450297667 adf.R=1.35 H -4.521575796261912 8.031381161028019 -1.92292780675404 adf.R=1.35 H 0.810608897825173 8.18610333097544 -4.331342095866153 adf.R=1.35 H -0.4680941955953415 7.000444644825667 -4.617363192904047 adf.R=1.35 H 1.065852156174028 6.881050355993988 -5.481234351708968 adf.R=1.35 H 0.9343517707679363 13.52379292143923 -0.5663116555088551 adf.R=1.35 H -0.07669960491240516 12.13049625431896 -0.9130056853259363 adf.R=1.35 H 1.510107667826039 12.27753113413144 -1.67544090661505 adf.R=1.35 H 5.582921484949648 5.649797786442792 1.892436679213368 adf.R=1.35 H 5.546450330279877 7.070464289378585 0.8442894782391792 adf.R=1.35 H 5.069028777001661 5.490865453795469 0.2102660150935526 adf.R=1.35 N 6.603037749718969 -1.624377631613102 2.74180628700535 adf.R=1.608 C 6.279633325576365 -1.392893826245009 1.277225951082527 adf.R=1.7 C 7.846717648129699 -2.462193067517362 2.894514287258715 adf.R=1.7 C 6.824701540392623 -0.2650806833105133 3.374166123339915 adf.R=1.7 C 5.37158156973587 -2.302915591779396 3.327136329364862 adf.R=1.7 C 7.317320798562028 -0.6565453482378686 0.4568346877504449 adf.R=1.7 H 5.331614499610867 -0.8527858583571191 1.272962955489684 adf.R=1.35 H 6.091761107127849 -2.377800873989239 0.8524296862583614 adf.R=1.35 C 7.845942641048292 -3.761566489907667 2.110895578954425 adf.R=1.7 H 7.957258601485425 -2.659534927668086 3.959369042628273 adf.R=1.35 H 8.676455277176435 -1.824849918528111 2.59290282693892 adf.R=1.35 C 6.930293617110108 -0.2035772447719429 4.884397910107208 adf.R=1.7 H 5.985276120088989 0.3482706992998624 3.043181649656112 adf.R=1.35 H 7.732814878717019 0.1213246986075258 2.916546958379904 adf.R=1.35 C 5.551242546420935 -3.153091337544275 4.570331847675882 adf.R=1.7 H 4.960073831825925 -2.92204536171125 2.530194187512377 adf.R=1.35 H 4.66051790071566 -1.494222212635438 3.504566440766383 adf.R=1.35 C 6.864679859879376 -0.5835781711285919 -0.9992932590064308 adf.R=1.7 H 8.285641300016145 -1.163125749071299 0.5053079393674443 adf.R=1.35 H 7.465304709946588 0.3592027094954077 0.8293131581488961 adf.R=1.35 C 8.999633413324329 -4.667917117371093 2.53561208478832 adf.R=1.7 H 7.930594768141476 -3.559461640999463 1.03977279005384 adf.R=1.35 H 6.903934067235515 -4.295266707770937 2.258687171437595 adf.R=1.35 H 5.981302649352592 -0.4951028372616728 5.336503024770558 adf.R=1.35 C 7.263339865875746 1.21931937059008 5.338830988088694 adf.R=1.7 H 7.699925189763397 -0.8837525232072251 5.258998021267615 adf.R=1.35 H 6.052602156037788 -2.608055452109394 5.370599087710243 adf.R=1.35 H 6.165031071173732 -4.029610146759843 4.347945318730181 adf.R=1.35 C 4.185006481495788 -3.622734887809921 5.06236825005405 adf.R=1.7 H 5.886853533057494 -0.09379251680459759 -1.049331190600796 adf.R=1.35 H 6.71961682467096 -1.597074745294207 -1.386114215810113 adf.R=1.35 C 7.859513600699708 0.162288281473202 -1.872407021168003 adf.R=1.7 C 10.37973419150478 -4.09303928392117 2.252134671483699 adf.R=1.7 H 8.887711219684698 -5.616932887011053 2.005803014778494 adf.R=1.35 H 8.904669628517974 -4.898592342930599 3.601817298799071 adf.R=1.35 H 7.126718027700529 1.257156726444716 6.422119524373116 adf.R=1.35 H 6.531001490564138 1.914807856595608 4.915768151681991 adf.R=1.35 C 8.673851846063268 1.678238407147602 4.999482929238498 adf.R=1.7 H 3.660342058699965 -4.132720260107482 4.247669542575198 adf.R=1.35 H 3.576089254253038 -2.751691478289706 5.325060967852473 adf.R=1.35 C 4.295215722978439 -4.552359180457567 6.259446870296328 adf.R=1.7 H 8.001159307339933 1.18718954559632 -1.520204433377574 adf.R=1.35 H 7.514366247685706 0.2088035333930486 -2.906920164083588 adf.R=1.35 H 8.835160107675536 -0.3304867212697528 -1.866971680355082 adf.R=1.35 H 10.58078351018717 -3.192547194098791 2.837447358067259 adf.R=1.35 H 10.48760857074208 -3.836757850794413 1.194597757873414 adf.R=1.35 H 11.15673787940751 -4.818718314056169 2.498775339212844 adf.R=1.35 H 8.864363343861752 2.669110444759722 5.415726105721179 adf.R=1.35 H 8.844761583921295 1.744956029140232 3.922566572921643 adf.R=1.35 H 9.41799284966061 0.9936807989448522 5.415389510898941 adf.R=1.35 H 3.308053927212216 -4.869117482316992 6.600944826860659 adf.R=1.35 H 4.796897385630433 -4.058881218202758 7.095936796352528 adf.R=1.35 H 4.866739194308644 -5.449473701241017 6.008289043535465 adf.R=1.35 N -8.096655122170544 -3.045764785811508 -1.340745401130745 adf.R=1.608 C -9.39921879996321 -3.738961260724822 -0.9866252434778817 adf.R=1.7 C -7.314773473124792 -2.698002871574641 -0.09852049659114354 adf.R=1.7 C -7.295296355626981 -4.006668980750764 -2.197235359288742 adf.R=1.7 C -8.49170899596392 -1.80945644560781 -2.136046296452615 adf.R=1.7 C -9.285945757376899 -5.053164992141843 -0.2421042979300828 adf.R=1.7 H -9.918663875334232 -3.878722760595364 -1.935718650000436 adf.R=1.35 H -9.971904471573206 -3.021009838234897 -0.4015512119639713 adf.R=1.35 C -8.091798539141466 -1.925592699024146 0.9517383366828102 adf.R=1.7 H -6.44916191936395 -2.127637536131841 -0.4297329342250302 adf.R=1.35 H -6.94288076450398 -3.640638395303324 0.2985516562860885 adf.R=1.35 C -6.054498214929087 -3.468617074235373 -2.878956388346466 adf.R=1.7 H -7.99568377386594 -4.380284074918865 -2.946453706478652 adf.R=1.35 H -7.034442148437694 -4.831713592860702 -1.537743488379523 adf.R=1.35 C -7.524359942882972 -0.6402930969605154 -2.154850578481153 adf.R=1.7 H -9.442762518161286 -1.476481590794184 -1.722303119920891 adf.R=1.35 H -8.689164431574207 -2.170248804958768 -3.146403893379883 adf.R=1.35 C -10.67466096175776 -5.547382460848406 0.1523677018003115 adf.R=1.7 H -8.678933999028381 -4.940163493204137 0.660825232195965 adf.R=1.35 H -8.805223674263354 -5.812932510811901 -0.8617989613171309 adf.R=1.35 C -7.16696860016127 -1.353958684515715 2.025473010134893 adf.R=1.7 H -8.831989111734547 -2.573237177994905 1.429518046982794 adf.R=1.35 H -8.644514751683163 -1.104975776716667 0.4877452833694953 adf.R=1.35 H -6.324293524804882 -2.688367156979871 -3.591226665035878 adf.R=1.35 C -5.33392602440543 -4.581526134043122 -3.643341079876664 adf.R=1.7 H -5.362862206160647 -3.032730585863428 -2.153593954662607 adf.R=1.35 H -6.521974258101116 -0.9424774780610742 -2.460306006703275 adf.R=1.35 H -7.436835491544606 -0.2034180046890553 -1.156857137681236 adf.R=1.35 C -8.035395572146127 0.4294006664680915 -3.115598577954417 adf.R=1.7 H -11.29423341209746 -5.636918779777624 -0.7455788008134535 adf.R=1.35 H -11.15813516669999 -4.799802360970489 0.7891853849787984 adf.R=1.35 C -10.62431090099012 -6.883222693551936 0.8753717353454986 adf.R=1.7 C -6.455853182806743 -2.40650423400731 2.862539796977732 adf.R=1.7 H -7.771222190378618 -0.7191797947680664 2.678449196478983 adf.R=1.35 H -6.425595136987935 -0.6985836044121257 1.556757322150799 adf.R=1.35 H -4.55978744377342 -4.106666441807347 -4.251088025289444 adf.R=1.35 H -6.031498460516364 -5.045714368968192 -4.3484402736649 adf.R=1.35 C -4.694035914652491 -5.648047917981661 -2.766303675285888 adf.R=1.7 H -9.0583968198726 0.7066225105686482 -2.840430544335827 adf.R=1.35 H -8.089890640953989 0.009813081367410305 -4.125410670804803 adf.R=1.35 C -7.151042138134492 1.665509890298591 -3.117774690992473 adf.R=1.7 H -10.17430272390001 -7.654407265411805 0.2450701052094163 adf.R=1.35 H -11.62646177599354 -7.217814643179886 1.15010082548303 adf.R=1.35 H -10.0318451273194 -6.812976572063004 1.791243438805542 adf.R=1.35 H -5.76881630276031 -3.009156544339584 2.264687406753542 adf.R=1.35 H -7.172789775745009 -3.079690942483055 3.340808744038538 adf.R=1.35 H -5.86576259676231 -1.933481141763359 3.649529810578871 adf.R=1.35 H -4.124927713234131 -6.352725350676593 -3.375603748860347 adf.R=1.35 H -5.43331823716812 -6.22878383190706 -2.209655204456102 adf.R=1.35 H -4.008968816681948 -5.199491700427166 -2.042637668760999 adf.R=1.35 H -7.515910219498814 2.405551237992068 -3.832731861576244 adf.R=1.35 H -6.12122512986295 1.413902780887714 -3.383224659424407 adf.R=1.35 H -7.129630527930505 2.134567654137811 -2.130742943622412 adf.R=1.35 End BondOrders 1 14 2.0 1 15 2.0 1 16 2.0 1 17 2.0 2 25 1.0 2 27 1.0 2 34 1.0 2 40 1.0 2 42 1.0 3 22 1.0 3 29 1.0 3 37 1.0 3 38 1.0 3 43 1.0 4 24 1.0 4 26 1.0 4 35 1.0 4 41 1.0 4 44 1.0 5 23 1.0 5 28 1.0 5 36 1.0 5 39 1.0 5 45 1.0 6 19 1.0 6 29 1.0 6 30 1.0 6 40 1.0 6 46 1.0 7 21 1.0 7 28 1.0 7 32 1.0 7 41 1.0 7 47 1.0 8 20 1.0 8 26 1.0 8 33 1.0 8 39 1.0 8 48 1.0 9 18 1.0 9 27 1.0 9 31 1.0 9 38 1.0 9 49 1.0 10 20 1.0 10 24 1.0 10 31 1.0 10 37 1.0 10 50 1.0 11 18 1.0 11 25 1.0 11 33 1.0 11 36 1.0 11 51 1.0 12 21 1.0 12 23 1.0 12 30 1.0 12 34 1.0 12 52 1.0 13 19 1.0 13 22 1.0 13 32 1.0 13 35 1.0 13 53 1.0 54 55 1.0 54 56 1.0 54 57 1.0 54 58 1.0 55 59 1.0 55 60 1.0 55 61 1.0 56 62 1.0 56 63 1.0 56 64 1.0 57 65 1.0 57 66 1.0 57 67 1.0 58 68 1.0 58 69 1.0 58 70 1.0 59 71 1.0 59 72 1.0 59 73 1.0 62 74 1.0 62 75 1.0 62 76 1.0 65 77 1.0 65 78 1.0 65 79 1.0 68 80 1.0 68 81 1.0 68 82 1.0 71 83 1.0 71 84 1.0 71 85 1.0 74 86 1.0 74 87 1.0 74 88 1.0 78 89 1.0 78 90 1.0 78 91 1.0 82 92 1.0 82 93 1.0 82 94 1.0 85 95 1.0 85 96 1.0 85 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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 18 20 32 30 27 29 41 39 28 26 22 24 40 38 34 36 25 23 37 35 O O O O O O O O O O O O O O O O O O O O -26.633 2.00 531 A 9.28 8.85 8.38 8.37 7.96 7.95 7.29 7.25 7.21 7.18 6.31 6.11 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 22 24 36 34 26 28 40 21 38 19 33 31 O O O O O O O O O O O O -26.569 2.00 532 A 78.30 5.24 2.21 1.31 1.21 1.12 1.00 2 3 2 3 2 2 4 S D:xz S D:x2-y2 S S P:x -27.198 -4.382 -27.198 -4.382 -27.198 -27.198 -46.382 2.00 0.80 2.00 0.80 2.00 2.00 2.00 52 12 46 12 21 23 12 O W O W O O W -26.543 2.00 533 A 43.83 32.50 2.45 2.16 1.67 1.61 1.53 1.33 2 2 2 3 2 2 3 2 S S S D:xy S S D:yz S -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 -4.382 -27.198 2.00 2.00 2.00 0.80 2.00 2.00 0.80 2.00 45 46 44 5 48 50 6 49 O O O W O O W O -26.534 2.00 534 A 31.93 28.28 8.38 7.48 3.89 2.69 1.98 1.61 1.49 1.03 2 2 2 2 2 2 2 3 3 3 S S S S S S S D:yz D:xy D:x2-y2 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -4.382 -4.382 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 0.80 0.80 46 45 44 51 53 42 43 6 5 6 O O O O O O O W W W -26.517 2.00 535 A 29.02 20.63 8.44 7.21 7.18 3.84 2.56 2.22 1.43 1.41 1.12 1.00 2 2 2 2 2 2 2 2 3 3 2 2 S S S S S S S S D:xy D:yz S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -4.382 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 0.80 2.00 2.00 47 44 42 43 49 50 46 51 4 7 21 48 O O O O O O O O W W O O -26.511 2.00 536 A 20.37 16.58 14.81 12.24 9.26 4.62 3.76 1.28 1.15 1.09 2 2 2 2 2 2 2 2 3 3 S S S S S S S S D:xy D:xz -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -4.382 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 0.80 53 44 51 46 47 48 45 50 4 13 O O O O O O O O W W -26.510 2.00 537 A 15.35 14.59 12.98 12.67 9.38 2.56 1.80 1.50 1.43 1.39 1.38 1.29 1.24 1.12 1.11 1.04 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 42 44 48 53 49 27 26 51 43 25 18 20 22 24 31 52 O O O O O O O O O O O O O O O O -26.500 2.00 538 A 23.44 17.68 17.12 11.55 9.21 3.23 1.64 1.38 2 2 2 2 2 2 3 2 S S S S S S D:xz S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 51 49 50 48 44 53 11 43 O O O O O O W O -26.497 2.00 539 A 41.95 11.51 9.36 8.12 4.28 3.77 2.93 1.41 1.28 1.05 1.02 2 2 2 2 2 2 3 2 2 2 3 S S S S S S D:xy S S S D:z2 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 -27.198 -4.382 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 0.80 43 50 42 49 48 45 3 52 44 29 3 O O O O O O W O O O W -26.491 2.00 540 A 22.14 16.34 13.22 11.97 9.54 5.90 1.31 1.07 1.00 1.00 2 2 2 2 2 2 3 2 2 3 S S S S S S D:yz S S D:yz -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 -4.382 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 0.80 49 47 53 51 50 48 9 38 36 7 O O O O O O W O O W -26.488 2.00 541 A 34.04 3.98 3.64 3.60 3.03 2.98 2.61 2.60 2.56 2.53 2.36 2.29 2.23 2.09 2.06 1.84 1.55 1.54 1.48 1.41 1.40 1.28 1.28 1.11 1.04 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S D:xy S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 42 50 34 40 19 21 39 20 43 36 41 35 18 38 2 37 45 23 30 24 51 28 26 33 29 O O O O O O O O O O O O O O W O O O O O O O O O O -26.482 2.00 542 A 15.91 15.14 12.78 7.03 4.39 3.27 3.09 2.61 2.24 2.09 1.59 1.50 1.47 1.44 1.39 1.34 1.26 1.18 1.18 1.18 1.09 1.07 1.03 1.01 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 S S S S S S S S S S S S S S S S S S S S S S S D:xz -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 53 47 42 48 51 32 50 33 31 44 35 41 29 30 27 39 23 25 26 24 37 28 36 13 O O O O O O O O O O O O O O O O O O O O O O O W -26.480 2.00 543 A 32.88 15.96 12.91 10.89 7.23 2.19 1.73 1.30 1.04 2 2 2 2 2 2 3 2 3 S S S S S S D:yz S D:xz -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 -4.382 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 0.80 48 51 53 47 44 45 8 43 11 O O O O O O W O W -26.474 2.00 544 A 31.18 25.90 16.40 2.67 2.50 1.75 1.71 1.60 1.51 1.34 1.28 1.20 2 2 2 2 2 3 3 2 2 2 2 2 S S S S S D:xz D:xy S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -4.382 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 0.80 0.80 2.00 2.00 2.00 2.00 2.00 50 43 49 47 48 10 3 37 53 51 31 38 O O O O O W W O O O O O -26.363 2.00 545 A 10.88 10.82 10.46 10.43 10.20 10.16 4.83 4.69 4.67 4.52 4.48 4.19 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 20 29 37 30 39 23 33 26 19 40 25 35 O O O O O O O O O O O O -26.360 2.00 546 A 10.54 10.37 10.21 9.90 9.87 9.84 5.37 5.23 5.10 4.96 4.88 4.72 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 24 27 31 41 21 34 26 35 19 25 40 33 O O O O O O O O O O O O -26.357 2.00 547 A 12.17 11.94 11.69 11.57 11.54 11.43 2.41 2.40 2.36 2.32 2.25 1.91 1.60 1.44 1.39 1.34 1.33 1.10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 18 22 38 36 28 32 35 33 26 19 25 40 31 27 24 41 21 34 O O O O O O O O O O O O O O O O O O -23.268 2.00 548 A 10.50 9.07 7.43 6.06 5.87 5.48 4.90 4.67 4.58 4.14 3.31 2.49 2.48 2.30 2.17 2.13 -1.89 1.84 1.82 1.52 1.22 -1.21 -1.18 1.18 1.18 1.12 1.10 2 2 2 2 2 2 2 1 2 2 2 2 2 1 1 1 2 1 1 2 2 2 2 1 1 1 1 S S S S S S S P:z S S S S S S S S P:z S S S S P:z P:z S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 5.519 -6.581 -6.581 -15.871 -15.871 5.519 5.519 -6.581 -6.581 -6.581 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 0.00 1.00 1.00 2.00 2.00 0.00 0.00 1.00 1.00 1.00 1.00 77 79 73 80 81 75 83 55 78 76 84 74 82 149 153 142 75 154 150 85 87 76 73 158 151 148 155 C C C C C C C N C C C C C H H H C H H C C C C H H H H -23.255 2.00 549 A 12.18 9.35 7.71 6.91 6.86 5.34 4.91 3.55 2.72 2.64 2.58 2.50 2.43 2.30 2.09 1.88 1.81 1.77 1.73 1.63 1.54 1.38 1.29 1.27 1.23 -1.18 1.15 2 2 2 2 2 2 2 2 1 2 1 2 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 S S S S S S S S P:x S S S S S S P:y S S S S S S S S S P:x P:z -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -6.581 -15.871 -15.871 -6.581 -6.581 -7.353 -15.871 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 5.519 -7.353 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 0.00 1.00 63 61 59 57 67 65 62 64 54 58 117 66 60 118 113 54 68 106 71 109 114 69 125 126 115 59 54 C C C C C C C C N C H C C H H N C H C H H C H H H C N -23.242 2.00 550 A 10.77 7.28 6.87 6.27 5.95 5.53 5.49 4.59 4.06 3.91 3.85 3.20 3.18 2.31 -1.88 1.80 1.77 1.68 1.60 1.56 1.39 1.34 -1.26 1.25 1.24 1.22 -1.09 1.04 2 2 2 2 2 2 1 2 2 2 2 2 2 1 2 1 1 2 1 1 1 1 2 1 1 1 2 2 S S S S S S P:y S S S S S S S P:y S S S S S S S P:y S S S P:y S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 5.519 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 5.519 -6.581 -6.581 -6.581 5.519 -15.871 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 0.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 2.00 78 80 74 82 77 75 55 79 84 76 73 81 83 152 74 145 156 86 143 151 150 146 76 160 159 155 73 88 C C C C C C N C C C C C C H C H H C H H H H C H H H C C -23.234 2.00 551 A 16.21 10.97 10.94 9.42 7.14 5.94 3.17 2.97 2.90 2.45 2.24 2.13 1.94 1.91 1.79 1.60 1.60 1.56 1.48 1.42 1.41 1.35 -1.22 1.16 1.15 1.10 1.09 2 2 2 2 2 2 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 S S S S S S S S S S P:y S S P:z S S S S S S P:x S P:y S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -15.871 -7.353 -6.581 -6.581 -7.353 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -7.353 -6.581 5.519 -15.871 -6.581 -6.581 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 0.00 2.00 1.00 1.00 1.00 93 89 96 97 92 100 95 186 185 101 56 178 192 56 177 184 194 193 99 104 56 191 89 91 200 199 189 C C C C C C C H H C N H H N H H H H C C N H C C H H H -23.215 2.00 552 A 9.23 8.04 7.75 5.41 5.32 5.12 4.84 4.78 4.57 4.27 3.85 3.05 2.78 2.17 2.04 1.80 1.59 1.58 1.52 1.38 1.31 1.25 1.24 -1.19 1.15 -1.13 1.13 1.06 1.04 1.03 2 2 2 2 2 2 2 2 2 2 2 1 2 1 1 1 1 1 1 1 2 1 2 2 1 2 2 1 1 1 S S S S S S S S S S S P:x S S P:y S S S S S S S S P:x S P:x S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -6.581 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 5.519 -6.581 5.519 -15.871 -6.581 -6.581 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 0.00 1.00 0.00 2.00 1.00 1.00 1.00 64 62 61 60 58 68 57 59 66 65 63 54 67 120 54 114 109 119 107 105 72 110 70 57 115 60 69 116 113 124 C C C C C C C C C C C N C H N H H H H H C H C C H C C H H H -23.182 2.00 553 A 14.04 11.20 10.55 8.69 7.82 7.01 3.18 3.01 2.97 2.77 2.49 2.26 2.08 1.95 1.85 1.82 1.57 1.37 1.32 1.31 1.29 -1.21 1.11 1.07 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 2 2 1 S S S S S S S P:y P:z S S S S S S S S S S S S P:z S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -7.353 -7.353 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 5.519 -15.871 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 0.00 2.00 1.00 94 95 91 90 98 99 181 56 56 188 187 96 102 182 189 103 195 198 100 196 197 90 92 179 C C C C C C H N N H H C C H H C H H C H H C C H -23.080 2.00 554 A 8.21 7.73 7.17 6.63 6.28 6.18 5.93 4.48 4.07 3.88 2.98 2.68 2.17 1.80 1.79 1.67 1.51 1.50 1.44 1.35 1.25 1.24 1.18 1.13 1.03 1.03 2 2 2 2 2 2 2 2 1 2 2 2 2 2 1 2 1 1 1 2 1 1 1 1 1 1 S S S S S S S S P:x S S S S S S S S S S S S S S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 80 78 76 79 74 84 82 83 55 75 73 77 81 86 144 88 147 143 148 87 146 154 163 159 164 151 C C C C C C C C N C C C C C H C H H H C H H H H H H -23.052 2.00 555 A 10.20 8.37 7.92 7.50 7.48 6.16 4.75 3.43 3.37 2.60 2.50 2.27 2.17 2.06 1.81 1.77 1.73 1.64 1.40 1.40 1.18 1.12 1.08 1.07 1.06 1.05 1.03 2 2 2 2 2 2 2 1 2 2 2 2 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 S S S S S S S P:z S S S S S S S S S S P:y S S S S S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -15.871 -6.581 -15.871 -6.581 -6.581 -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 62 64 58 60 66 68 63 54 67 59 57 70 108 61 107 112 65 72 54 115 124 111 123 128 127 119 71 C C C C C C C N C C C C H C H H C C N H H H H H H H C -23.022 2.00 556 A 8.53 8.24 7.21 6.84 6.48 6.18 5.25 3.52 3.29 3.27 3.20 3.09 2.72 1.97 1.94 1.80 1.70 1.66 1.31 1.31 1.27 1.20 1.16 1.16 1.06 1.06 2 2 2 2 2 2 2 2 1 2 2 2 2 1 1 2 1 2 1 1 1 1 1 1 1 2 S S S S S S S S P:x S S S S S S S S S S S S S S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 96 94 92 90 100 98 95 99 56 91 93 89 97 183 180 102 184 104 179 199 195 182 200 187 177 103 C C C C C C C C N C C C C H H C H C H H H H H H H C -22.653 2.00 557 A 9.54 8.99 7.29 7.08 6.82 6.43 4.36 3.76 3.46 3.02 2.57 2.54 1.98 1.94 1.93 1.66 1.55 1.45 1.43 1.42 1.42 1.40 1.37 1.34 1.34 1.18 1.02 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S P:z S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 81 77 83 84 79 80 82 78 85 55 87 88 150 158 149 153 86 161 157 154 156 155 163 162 164 73 151 C C C C C C C C C N C C H H H H C H H H H H H H H C H -22.632 2.00 558 A 9.59 8.92 7.45 6.95 6.91 6.23 4.41 3.95 3.48 3.02 2.64 2.46 1.96 1.95 1.90 1.62 1.53 1.51 1.46 1.41 1.39 1.34 1.28 1.24 1.20 1.18 1.17 1.12 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S P:x S P:x S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -15.871 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 65 61 68 67 64 63 66 62 69 54 72 71 121 113 114 70 120 119 117 128 125 118 126 57 122 60 127 115 C C C C C C C C C N C C H H H C H H H H H H H C H C H H -22.609 2.00 559 A 9.15 7.90 7.88 7.41 6.98 6.09 4.73 4.41 3.36 3.00 2.69 2.33 1.96 1.71 1.70 1.68 1.63 1.61 1.53 1.52 1.47 1.39 1.38 1.24 1.14 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S P:y S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -15.871 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 97 99 93 95 100 96 98 94 101 56 103 104 189 194 193 102 185 186 192 198 197 199 200 92 187 C C C C C C C C C N C C H H H C H H H H H H H C H -21.243 2.00 560 A 11.62 8.53 7.92 6.75 5.98 4.27 4.03 3.63 2.82 2.56 2.52 2.36 2.24 2.10 2.06 2.03 1.93 1.87 1.70 1.59 1.54 1.49 1.33 1.21 1.13 1.12 1 2 2 2 2 2 2 2 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 P:x S S S S S S S S S S S S S S S S S S S S P:z S S S S -7.353 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -7.353 -6.581 -6.581 -15.871 -6.581 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 55 74 82 86 76 73 88 84 144 85 143 147 81 159 83 148 170 141 87 169 160 55 142 168 75 174 N C C C C C C C H C H H C H C H H H C H H N H H C H -21.219 2.00 561 A 8.21 7.19 6.36 5.75 5.42 4.93 4.44 3.96 3.54 3.30 3.04 2.86 2.59 2.56 2.39 2.30 2.26 2.07 1.99 1.56 1.49 1.38 1.28 1.25 1.13 1 2 2 2 2 2 1 2 2 2 2 2 2 1 1 1 1 1 2 1 1 1 1 1 1 P:z S S S S S P:y S S S S S S S S S S S S S S S S S S -7.353 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 1.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 54 58 66 60 70 57 54 72 68 67 69 71 65 108 105 107 111 112 59 134 123 106 133 124 138 N C C C C C N C C C C C C H H H H H C H H H H H H -21.190 2.00 562 A 10.37 7.84 7.07 5.98 5.77 4.84 3.86 3.15 3.04 2.81 2.73 2.67 2.48 2.43 2.34 2.28 2.25 1.94 1.85 1.80 1.68 1.53 1.44 1.14 1.10 1 2 2 2 2 2 2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 P:x S S S S S S S S S S S S S S S P:z S S S S S S S S -7.353 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -7.353 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 56 90 98 102 89 92 101 97 104 99 100 177 180 183 103 179 56 195 178 184 206 91 205 196 202 N C C C C C C C C C C H H H C H N H H H H C H H H -21.153 2.00 563 A 9.77 8.42 6.81 6.76 6.54 5.80 4.43 2.94 2.80 2.30 2.30 2.14 2.13 2.09 1.92 1.82 1.67 1.67 1.65 1.62 1.54 1.49 1.42 1.30 1.20 1.19 1.13 1.09 1.08 -1.07 1.01 2 2 2 2 1 2 2 2 1 1 1 2 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 S S S S P:y S S S S S S S S P:z S S S S S S S S S P:z S S S P:z S P:z S -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -15.871 -15.871 -7.353 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 5.519 -6.581 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.00 1.00 88 84 85 76 55 81 73 75 174 175 176 82 86 55 166 83 87 165 164 167 74 163 147 77 158 146 145 80 148 77 141 C C C C N C C C H H H C C N H C C H H H C H H C H H H C H C H -21.131 2.00 564 A 9.43 8.16 7.25 6.50 6.41 6.06 4.83 2.82 2.74 2.31 2.27 2.22 2.20 2.13 2.10 1.80 1.76 1.69 1.69 1.64 1.62 1.55 1.52 -1.38 1.35 1.30 -1.22 1.19 1.18 1.15 1.11 1.09 2 2 2 1 2 2 2 2 1 2 2 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 2 1 1 1 1 1 S S S P:x S S S S S S S S P:y S S P:x S S S S S P:x S P:x S S P:x S S S S S -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -15.871 -6.581 -15.871 -15.871 -6.581 -7.353 -6.581 -6.581 -5.048 -6.581 -6.581 -15.871 -6.581 -15.871 -5.048 -15.871 5.519 -6.581 -6.581 5.519 -6.581 -6.581 -6.581 -6.581 -6.581 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 2.00 1.00 2.00 0.67 2.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 72 68 69 54 60 65 57 59 138 66 70 139 54 140 130 64 129 131 58 128 67 61 71 64 105 127 61 121 109 110 111 112 C C C N C C C C H C C H N H H C H H C H C C C C H H C H H H H H -21.125 2.00 565 A 11.24 10.08 8.44 8.17 7.93 6.96 5.60 3.23 2.71 2.44 2.26 2.10 2.01 1.96 1.91 -1.83 1.83 1.71 1.64 1.36 1.34 1.32 1.29 2 2 2 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 S S S S P:y S S S S S S S S S S P:y S S P:y S S S S -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 5.519 -6.581 -6.581 -5.048 -6.581 -15.871 -6.581 -6.581 2.00 2.00 2.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.67 1.00 2.00 1.00 1.00 104 100 101 92 56 97 89 210 212 202 211 200 201 203 199 96 183 184 96 194 91 193 177 C C C C N C C H H H H H H H H C H H C H C H H -21.104 2.00 566 A 9.69 9.41 7.82 5.15 4.86 4.79 4.66 4.12 3.77 3.16 2.75 2.71 2.47 2.39 2.09 1.98 1.88 1.75 1.39 1.35 1.23 1.20 1.19 1.16 1.09 2 2 2 1 2 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S P:z S S S S S P:y S S S S S S S S S S P:z S S S S -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 87 83 75 55 86 82 85 73 81 55 74 171 161 173 145 142 172 162 170 166 79 159 169 167 165 C C C N C C C C C N C H H H H H H H H H C H H H H -21.095 2.00 567 A 8.85 8.41 7.18 6.28 6.25 3.92 3.90 3.77 3.49 3.11 3.06 2.46 2.32 2.21 2.17 1.78 1.71 1.62 1.53 1.51 1.41 1.40 -1.39 1.37 1.28 1.25 1.25 1.18 1.11 -1.04 2 2 2 2 2 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 S S S S S P:y S S P:z S S S S S S S S S P:x S S P:y P:y S S S S S S P:z -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -7.353 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -7.353 -6.581 -6.581 -5.048 5.519 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 5.519 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.00 1.00 1.00 1.00 2.00 2.00 1.00 0.00 71 67 59 66 70 54 58 69 54 57 65 135 109 125 137 134 136 126 54 133 106 63 63 123 124 132 72 60 130 62 C C C C C N C C N C C H H H H H H H N H H C C H H H C C H C -21.048 2.00 568 A 10.16 10.14 8.97 7.46 7.30 7.26 4.60 2.90 2.89 2.67 2.16 2.06 2.02 2.01 1.94 1.89 1.81 1.77 1.53 1.43 1.38 1.31 1.27 1.22 1.10 -1.08 1.06 -1.00 2 2 2 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 S S S S S P:z S S S S S S S S S S S S P:x S S S S P:z S P:x P:y P:z -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -5.048 -15.871 -6.581 -6.581 -6.581 -5.048 -6.581 5.519 -7.353 5.519 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 0.67 2.00 1.00 1.00 1.00 0.67 1.00 0.00 1.00 0.00 103 99 91 98 102 56 90 207 181 197 209 206 208 198 195 101 205 89 95 97 204 196 178 94 182 95 56 94 C C C C C N C H H H H H H H H C H C C C H H H C H C N C -20.081 2.00 569 A 7.06 6.90 5.85 4.38 4.18 3.93 3.87 3.34 2.49 2.46 2.45 2.02 1.95 1.93 1.91 1.88 1.73 1.69 1.62 1.60 1.59 1.54 1.44 1.32 1.26 1.16 1.15 1.15 1.15 1.15 1.14 1.07 1.06 1.03 1.01 2 2 2 2 2 2 2 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S P:z S S S S S S P:z S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -15.871 -15.871 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -5.048 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -5.048 -15.871 -6.581 -6.581 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 0.67 2.00 2.00 1.00 1.00 1.00 1.00 0.67 2.00 1.00 1.00 1.00 85 87 88 86 79 55 77 80 171 166 78 174 73 167 165 173 153 75 172 170 175 176 83 81 81 76 155 169 152 154 73 84 149 168 156 C C C C C N C C H H C H C H H H H C H H H H C C C C H H H H C C H H H -20.062 2.00 570 A 7.05 6.88 5.90 4.38 4.25 3.92 3.86 3.25 2.51 2.49 2.37 2.08 1.97 1.91 1.89 1.87 1.83 1.75 1.61 1.60 1.57 1.56 1.52 1.46 1.41 1.38 1.35 1.29 1.27 1.24 1.19 1.16 1.11 1.11 1.06 -1.05 1.04 2 2 2 2 2 2 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 2 1 2 1 S S S S S S S S S S S S S S S S P:x S S S S S S P:x P:x P:x S P:y S S S S S S S P:x S -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -15.871 -15.871 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -5.048 -5.048 -5.048 -15.871 -5.048 -15.871 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 5.519 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 2.00 1.00 0.67 0.67 0.67 2.00 0.67 2.00 2.00 1.00 1.00 1.00 2.00 1.00 0.00 1.00 69 71 72 70 63 54 61 64 130 135 62 138 57 131 129 137 65 117 136 139 134 59 140 57 68 60 67 67 60 65 118 133 119 68 113 65 132 C C C C C N C C H H C H C H H H C H H H H C H C C C C C C C H H H C H C H -20.034 2.00 571 A 6.96 6.80 6.07 4.23 4.03 4.01 3.90 3.39 2.51 2.47 2.27 2.16 1.87 1.85 1.76 1.72 1.66 1.66 1.65 1.56 1.56 1.51 1.45 1.40 1.24 1.22 1.20 1.17 1.16 1.14 1.11 1.09 1.07 1.06 1.06 1.05 1.05 1.00 2 2 2 2 2 2 2 2 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 2 1 1 2 1 1 S S S S S S S S S S S S S S S S S S S S S S S P:y P:y S P:y S S S S S S P:y S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -5.048 -5.048 -15.871 -5.048 -15.871 -6.581 -6.581 -6.581 -15.871 -15.871 -5.048 -6.581 -15.871 -6.581 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 0.67 0.67 2.00 0.67 2.00 1.00 1.00 1.00 2.00 2.00 0.67 1.00 2.00 1.00 1.00 101 103 104 102 93 95 56 96 202 207 94 210 203 201 91 89 189 208 212 209 206 99 211 100 92 92 97 100 191 205 185 97 98 99 190 90 188 186 C C C C C C N C H H C H H H C C H H H H H C H C C C C C H H H C C C H C H H -19.220 2.00 572 A 9.19 8.34 7.73 4.28 4.23 3.81 3.75 3.46 3.28 3.14 3.09 3.00 2.51 2.20 2.05 1.83 1.78 1.56 1.54 1.38 1.32 1.32 1.30 1.27 -1.22 1.20 1.18 1.15 1.14 1.05 1.03 2 2 1 1 2 2 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 S S P:x S S S S S P:x S S S S S S P:y S S P:z S S S S P:z P:x S S S S P:x S -15.871 -15.871 -7.353 -6.581 -15.871 -15.871 -15.871 -6.581 -5.048 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -5.048 -15.871 -6.581 -5.048 -6.581 -6.581 -6.581 -15.871 -7.353 5.519 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 2.00 2.00 1.00 1.00 2.00 2.00 2.00 1.00 0.67 1.00 1.00 2.00 1.00 2.00 1.00 0.67 2.00 1.00 0.67 1.00 1.00 1.00 2.00 1.00 0.00 1.00 1.00 1.00 1.00 0.67 1.00 78 86 55 152 80 88 77 170 82 168 151 85 169 87 144 74 79 174 76 150 155 149 74 55 82 143 166 176 175 73 156 C C N H C C C H C H H C H C H C C H C H H H C N C H H H H C H -19.190 2.00 573 A 8.87 7.94 5.55 4.26 3.82 3.80 3.65 3.25 3.23 3.04 3.01 2.99 2.72 2.50 2.38 2.34 2.07 2.05 2.00 1.61 1.47 1.32 1.27 1.23 1.22 1.22 1.15 1.13 1.12 1.10 1.09 -1.07 1.02 1.01 2 2 1 2 2 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 S S P:z S S S S P:y S S S S P:z S S P:y S P:x S S S S S S P:x S S S S P:x S P:y P:x S -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -6.581 -7.353 -6.581 -15.871 -6.581 -6.581 -5.048 -15.871 -6.581 -5.048 -15.871 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 5.519 -5.048 -6.581 2.00 2.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 0.67 2.00 1.00 0.67 2.00 0.67 1.00 1.00 1.00 1.00 1.00 2.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.00 0.67 1.00 62 70 54 64 61 72 116 54 134 69 115 132 66 71 133 58 63 60 108 138 114 113 119 58 57 130 139 140 107 68 135 58 65 120 C C N C C C H N H C H H C C H C C C H H H H H C C H H H H C H C C H -19.159 2.00 574 A 9.08 8.09 7.05 4.11 4.09 3.68 3.58 3.42 3.03 2.86 2.85 2.62 2.43 2.17 1.97 1.69 1.68 1.53 1.47 1.46 1.42 1.37 1.26 1.18 1.17 1.16 1.16 1.15 1.12 1.12 1.10 1.07 1.04 1.03 1.02 2 2 1 2 1 2 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 S S P:x S S S S S S S S S S S S P:x P:y S P:z P:z S S S S P:z S P:y S S S P:z S S P:y S -15.871 -15.871 -7.353 -15.871 -6.581 -15.871 -15.871 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -15.871 -6.581 -5.048 -5.048 -6.581 -5.048 -7.353 -6.581 -6.581 -6.581 -15.871 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 2.00 2.00 1.00 2.00 1.00 2.00 2.00 1.00 1.00 2.00 1.00 2.00 1.00 2.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 2.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 94 102 56 96 188 93 104 206 187 101 204 103 205 95 180 98 89 210 98 56 186 185 191 90 90 202 100 212 179 207 91 178 192 92 177 C C N C H C C H H C H C H C H C C H C N H H H C C H C H H H C H H C H -18.807 2.00 575 A 9.31 9.24 7.82 5.14 5.10 4.48 4.35 4.26 4.16 3.80 2.95 2.90 2.74 2.61 2.42 2.40 2.21 2.07 1.84 1.75 1.68 1.22 1.20 2 2 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 S S P:y S S S S S S S S S S P:z P:y S P:x S S P:x S S S -15.871 -15.871 -7.353 -15.871 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -15.871 -6.581 2.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 2.00 1.00 79 87 55 86 75 153 171 172 78 154 173 146 145 75 83 170 82 168 152 83 169 88 151 C C N C C H H H C H H H H C C H C H H C H C H -18.800 2.00 576 A 9.02 8.89 5.60 5.47 5.17 4.66 4.34 4.20 4.18 3.76 3.06 2.86 2.84 2.55 2.51 2.23 2.09 2.05 2.02 1.82 1.77 1.41 1.31 -1.15 -1.06 1.05 1.01 2 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 S S S P:y S S S S S S S S S S P:y S P:x P:z P:z S S S P:x P:x P:x S S -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -7.353 -6.581 -6.581 -6.581 -5.048 5.519 5.519 -15.871 -15.871 2.00 2.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.00 0.00 2.00 2.00 63 71 70 54 59 62 117 135 136 118 109 137 110 134 67 132 59 66 54 133 116 115 67 63 59 72 67 C C C N C C H H H H H H H H C H C C N H H H C C C C C -18.748 2.00 577 A 9.16 9.05 5.39 5.07 4.52 4.48 4.48 4.33 4.31 3.96 3.50 3.31 3.03 2.76 2.61 2.56 2.16 1.99 1.81 1.80 1.32 1.16 1.11 1.05 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 S S S S S S P:y S S P:y S P:z S S S S S S P:x S S P:x S P:z -15.871 -15.871 -15.871 -15.871 -6.581 -15.871 -7.353 -6.581 -6.581 -5.048 -6.581 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -15.871 -5.048 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 2.00 0.67 95 103 102 91 189 94 56 207 208 99 190 56 181 182 209 206 204 188 91 205 187 98 104 98 C C C C H C N H H C H N H H H H H H C H H C C C -18.305 2.00 578 A 8.52 7.59 7.14 6.55 5.39 4.15 4.00 3.47 3.40 3.18 3.14 2.64 2.64 2.41 2.13 2.03 1.78 1.73 1.65 1.60 1.32 1.29 1.19 1.12 2 1 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 S P:z S S S S S S S S S S S P:z S S S S S S S P:x S S -15.871 -7.353 -15.871 -15.871 -15.871 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -7.353 -6.581 -15.871 2.00 1.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 85 55 88 77 80 73 166 76 174 167 165 176 175 81 150 149 156 155 148 142 81 55 141 84 C N C C C C H C H H H H H C H H H H H H C N H C -18.285 2.00 579 A 9.00 8.46 7.19 6.41 5.51 4.09 4.02 3.50 3.40 3.17 3.15 2.70 2.69 2.66 2.05 1.99 1.88 1.80 1.76 1.76 1.50 1.45 1.36 1.28 1.10 1.06 1.05 1 2 2 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 P:x S S S S S S S S S S S P:x S S S P:x S S S S P:x S S S P:x P:x -7.353 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -15.871 -6.581 -15.871 -5.048 -5.048 1.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 2.00 1.00 2.00 0.67 0.67 54 69 72 61 64 57 130 138 60 131 129 139 65 140 114 113 68 120 112 119 106 57 65 105 68 61 60 N C C C C C H H C H H H C H H H C H H H H C C H C C C -18.278 2.00 580 A 8.42 7.14 6.25 5.59 4.61 4.23 4.02 3.48 3.38 3.18 3.17 3.15 2.74 2.41 2.03 2.01 1.94 1.87 1.78 1.78 1.74 1.62 1.47 1.45 1.30 1.20 2 2 2 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 S S S S P:y S S S S S P:z S S S S P:y S S S P:x S S P:y S S P:y -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -6.581 -6.581 -15.871 -6.581 -7.353 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -7.353 -6.581 -6.581 -5.048 -15.871 -6.581 -5.048 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 2.00 1.00 0.67 101 104 93 96 56 89 202 210 92 203 56 201 212 211 186 100 185 192 191 56 184 178 92 97 177 97 C C C C N C H H C H N H H H H C H H H N H H C C H C -18.053 2.00 581 A 9.05 7.07 7.03 6.97 6.91 5.33 4.95 4.91 4.80 4.76 4.02 4.01 4.01 4.01 2.81 2.70 2.69 2.67 4 1 1 1 1 3 1 1 1 1 2 2 2 2 1 1 1 1 S P:y P:y P:z P:z S P:x P:x P:x P:x S S S S P:z P:y P:y P:z 3.817 -9.955 -9.955 -9.955 -9.955 -15.778 -9.955 -9.955 -9.955 -9.955 -27.198 -27.198 -27.198 -27.198 -9.955 -9.955 -9.955 -9.955 0.00 1.33 1.33 1.33 1.33 2.00 1.33 1.33 1.33 1.33 2.00 2.00 2.00 2.00 1.33 1.33 1.33 1.33 1 14 17 15 16 1 14 16 17 15 15 17 16 14 14 16 15 17 P O O O O P O O O O O O O O O O O O -17.307 2.00 582 A 5.80 4.81 3.98 3.78 3.32 3.17 3.14 3.09 3.03 2.96 2.94 2.83 2.80 2.47 2.41 2.02 2.02 1.92 1.81 1.77 1.77 1.66 1.62 1.58 1.54 1.47 1.46 1.38 1.38 1.30 1.25 1.05 2 2 1 2 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 S S S S P:y S S S S S S S S S S S S S S P:x S S S S S P:z S P:y P:x S S S -15.871 -21.259 -6.581 -15.871 -5.048 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -15.871 -6.581 -15.871 -5.048 -6.581 -5.048 -5.048 -15.871 -15.871 -6.581 2.00 2.00 1.00 2.00 0.67 2.00 1.00 1.00 2.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 2.00 1.00 2.00 0.67 1.00 0.67 0.67 2.00 2.00 1.00 82 55 159 74 78 86 147 168 76 144 160 75 83 148 145 146 161 169 142 74 141 170 73 172 87 79 143 75 76 88 85 162 C N H C C C H H C H H C C H H H H H H C H H C H C C H C C C C H -17.282 2.00 583 A 5.63 4.79 3.77 3.74 3.15 3.11 3.03 2.98 2.92 2.88 2.78 2.77 2.74 2.32 2.15 2.13 2.08 1.90 1.88 1.87 1.72 1.69 1.66 1.64 1.58 1.48 1.47 1.36 1.26 1.26 1.16 2 2 2 1 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 S S S S S S S S S S S S S S S P:z S S S P:y S S S S S P:y S S P:y S S -15.871 -21.259 -15.871 -6.581 -15.871 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -15.871 -6.581 -6.581 -6.581 -15.871 -5.048 -6.581 -15.871 -5.048 -15.871 -6.581 2.00 2.00 2.00 1.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 2.00 1.00 1.00 1.00 2.00 0.67 1.00 2.00 0.67 2.00 1.00 66 54 58 123 70 60 132 67 108 124 111 59 112 109 125 58 105 110 133 62 57 106 136 134 71 59 107 72 66 69 126 C N C H C C H C H H H C H H H C H H H C C H H H C C H C C C H -17.245 2.00 584 A 5.48 4.86 3.91 3.80 3.44 3.18 3.13 3.05 2.87 2.79 2.79 2.70 2.53 2.39 2.05 2.02 1.99 1.99 1.88 1.78 1.72 1.65 1.64 1.62 1.50 1.42 1.36 1.35 1.17 1.15 1.11 1.07 1.02 2 2 2 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 2 1 1 1 1 S S S S S S S S S S S S S S S S S P:y S S S S P:z S S S S S S P:z S P:y P:y -15.871 -21.259 -15.871 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -15.871 -5.048 -6.581 -15.871 -15.871 -6.581 -15.871 -15.871 -5.048 -6.581 -5.048 -5.048 2.00 2.00 2.00 1.00 1.00 2.00 2.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 2.00 0.67 1.00 2.00 2.00 1.00 2.00 2.00 0.67 1.00 0.67 0.67 98 56 90 195 183 92 102 180 204 99 91 184 196 181 197 182 177 94 205 178 206 89 90 208 103 104 179 101 97 94 198 98 102 C N C H H C C H H C C H H H H H H C H H H C C H C C H C C C H C C -16.825 2.00 585 A 9.58 7.09 6.94 5.52 4.81 4.10 4.04 3.77 3.59 3.50 2.55 2.10 2.00 1.92 1.66 1.58 1.49 1.45 1.44 -1.39 1.35 1.10 1.10 -1.09 1.07 1.06 2 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 S S S P:x S S S S S S S S P:x P:x S S S S S P:x P:z S S P:x S S -15.871 -6.581 -6.581 -5.048 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -15.871 -6.581 -5.048 -5.048 -15.871 -6.581 -15.871 -6.581 -6.581 5.519 -5.048 -6.581 -6.581 5.519 -6.581 -6.581 2.00 1.00 1.00 0.67 1.00 1.00 2.00 2.00 1.00 1.00 2.00 1.00 0.67 0.67 2.00 1.00 2.00 1.00 1.00 0.00 0.67 1.00 1.00 0.00 1.00 1.00 84 163 164 80 155 156 88 80 175 176 81 174 76 84 82 158 85 157 160 80 88 159 165 84 167 148 C H H C H H C C H H C H C C C H C H H C C H H C H H -16.791 2.00 586 A 8.89 6.45 6.34 4.62 4.08 3.69 3.63 3.50 3.31 3.18 2.70 2.11 1.99 1.95 1.93 1.70 1.66 1.62 1.56 1.52 1.22 1.17 -1.16 -1.15 1.14 1.12 1.12 1.11 1.10 1.01 1.00 2 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 S S S S P:z S S S S S S P:z P:z S S S S P:x S S S P:y P:z P:z S S S S S S P:z -15.871 -6.581 -6.581 -6.581 -5.048 -15.871 -6.581 -15.871 -6.581 -6.581 -15.871 -5.048 -5.048 -15.871 -6.581 -6.581 -6.581 -5.048 -6.581 -15.871 -6.581 -5.048 5.519 5.519 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -5.048 2.00 1.00 1.00 1.00 0.67 2.00 1.00 2.00 1.00 1.00 2.00 0.67 0.67 2.00 1.00 1.00 1.00 0.67 1.00 2.00 1.00 0.67 0.00 0.00 1.00 2.00 1.00 1.00 1.00 1.00 0.67 68 128 127 119 64 72 120 64 139 140 65 68 60 66 138 124 121 72 122 69 123 64 68 64 129 67 131 112 118 126 72 C H H H C C H C H H C C C C H H H C H C H C C C H C H H H H C -16.786 2.00 587 A 7.64 6.67 5.33 5.19 4.62 4.47 3.55 3.05 2.97 2.84 2.65 2.59 2.58 2.54 2.49 2.27 1.91 1.88 1.85 1.71 1.62 1.59 1.57 1.56 1.56 1.46 1.39 1.31 1.19 1.07 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 S S S S S S S S S S P:x S S S S S S S S P:x S P:z S S P:x P:x P:y P:x S S -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -5.048 -6.581 -5.048 -15.871 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 2.00 2.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 0.67 1.00 0.67 2.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 100 97 199 200 194 193 104 101 212 211 93 192 191 201 203 96 210 186 93 100 202 96 98 185 92 96 101 104 196 195 C C H H H H C C H H C H H H H C H H C C H C C H C C C C H H -16.767 2.00 588 A 8.32 6.89 6.23 5.70 5.30 4.89 3.80 2.99 2.97 2.86 2.84 2.80 2.79 2.77 2.47 2.45 2.21 1.94 1.82 1.76 1.63 1.49 1.32 -1.32 1.32 1.31 -1.26 1.26 1.11 1.10 1.07 1.01 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 2 1 1 1 S S S S S S S P:x S P:x S S S P:z S P:x S P:x S P:y S S S P:x S P:z P:x S S S P:x S -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -5.048 -15.871 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -15.871 -5.048 -6.581 -6.581 -6.581 5.519 -6.581 -5.048 5.519 -15.871 -15.871 -6.581 -5.048 -6.581 2.00 1.00 1.00 1.00 1.00 2.00 2.00 0.67 2.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 2.00 0.67 1.00 1.00 1.00 0.00 1.00 0.67 0.00 2.00 2.00 1.00 0.67 1.00 81 158 157 150 149 77 83 81 85 77 165 167 162 77 161 73 142 85 87 79 173 166 172 81 154 75 77 76 79 141 87 171 C H H H H C C C C C H H H C H C H C C C H H H C H C C C C H C H -16.757 2.00 589 A 8.15 6.42 6.09 5.55 5.11 4.71 4.10 3.39 2.99 2.87 2.75 2.72 2.66 2.61 2.37 2.05 1.94 1.75 1.68 1.58 1.54 1.50 1.42 1.41 1.38 1.29 1.26 1.17 -1.13 1.12 1.07 1.02 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 S S S S S S S P:y S S S S S P:y P:y S S S P:y P:x P:z S S S P:z S S S P:y P:y S S -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -5.048 -6.581 -15.871 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -15.871 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -15.871 -15.871 -6.581 5.519 -5.048 -6.581 -6.581 2.00 1.00 1.00 1.00 1.00 2.00 2.00 0.67 1.00 2.00 1.00 1.00 1.00 0.67 0.67 1.00 2.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 2.00 2.00 1.00 0.00 0.67 1.00 1.00 65 121 122 114 113 61 67 61 126 69 129 131 125 57 65 106 71 137 63 59 61 118 130 136 65 60 63 105 61 69 135 112 C H H H H C C C H C H H H C C H C H C C C H H H C C C H C C H H -16.739 2.00 590 A 4.60 4.37 4.27 3.96 3.90 3.83 3.73 3.72 3.01 2.95 2.62 2.48 2.18 2.08 2.04 2.02 1.92 1.83 1.83 1.81 1.77 1.72 1.68 1.50 1.48 1.46 1.44 1.43 1.35 1.35 1.28 1.21 1.14 1.12 1.11 1.06 -1.00 2 1 1 2 1 1 1 2 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 2 S S S S S S P:x S S S S S S S S S S S P:x P:x S S P:x S S S S S S S P:z S S S P:x P:y P:x -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -5.048 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -15.871 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -5.048 -6.581 -6.581 -15.871 -5.048 -5.048 5.519 2.00 1.00 1.00 2.00 1.00 1.00 0.67 2.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 2.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 2.00 1.00 1.00 1.00 1.00 2.00 2.00 0.67 1.00 1.00 2.00 0.67 0.67 0.00 97 186 185 99 194 193 93 93 191 198 197 192 178 96 100 103 199 184 96 89 209 200 97 89 208 190 203 201 92 101 95 177 207 95 100 95 93 C H H C H H C C H H H H H C C C H H C C H H C C H H H H C C C H H C C C C -16.513 2.00 591 A 5.06 4.62 3.65 3.62 3.37 3.20 3.05 2.98 2.89 2.71 2.67 2.62 2.26 1.99 1.97 1.94 1.78 1.77 1.77 1.65 1.52 1.51 1.49 1.44 1.26 1.26 1.25 1.23 1.21 1.16 1.14 1.12 1.06 1.05 1.01 1.00 2 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 S S S S S S S S S S S P:y S S S P:z P:x S S P:x S S P:x S S S S S S S S S S S P:y S -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -15.871 -5.048 -6.581 -15.871 -6.581 -5.048 -5.048 -15.871 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -15.871 -6.581 -7.353 -6.581 2.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 2.00 0.67 1.00 2.00 1.00 0.67 0.67 2.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 83 162 84 154 164 161 79 163 156 80 82 79 173 87 160 75 80 81 159 87 172 145 84 153 176 158 155 157 78 175 169 86 88 151 55 171 C H C H H H C H H C C C H C H C C C H C H H C H H H H H C H H C C H N H -16.490 2.00 592 A 4.84 4.42 4.41 3.93 3.48 3.41 3.12 3.06 3.04 3.03 2.27 2.19 2.16 2.07 1.89 1.88 1.81 1.67 1.53 1.52 1.50 1.45 1.43 1.43 1.42 1.40 1.39 1.38 1.32 1.28 1.28 2 2 1 1 1 1 1 2 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 S S S S S S S S S S P:x P:z S S S S P:z S S S S S S S S P:z P:y S S P:z S -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -5.048 -5.048 -6.581 -15.871 -15.871 -15.871 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -15.871 -5.048 -6.581 2.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 0.67 0.67 1.00 2.00 2.00 2.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 2.00 0.67 1.00 67 68 126 128 118 127 120 63 64 125 59 64 137 66 71 65 68 109 121 140 119 124 139 117 136 71 63 123 72 67 122 C C H H H H H C C H C C H C C C C H H H H H H H H C C H C C H -16.454 2.00 593 A 5.46 4.91 3.68 3.55 3.49 3.29 3.10 2.96 2.78 2.60 2.49 2.45 2.21 2.09 2.01 1.99 1.70 1.69 1.59 1.57 1.49 1.48 1.29 1.29 1.28 1.25 1.24 1.23 1.17 1.15 1.13 1.08 1.07 1.05 1.03 1.02 1.02 1.00 2 1 1 2 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 S S S S S S S S S S S S S S S P:x S S P:z P:z P:y S S P:z S S S S S S P:y P:x S S P:z S S P:y -15.871 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -15.871 -15.871 -6.581 -15.871 -6.581 -6.581 -5.048 -5.048 -6.581 -15.871 -5.048 -6.581 -6.581 -7.353 2.00 1.00 1.00 2.00 1.00 2.00 1.00 2.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 2.00 2.00 1.00 2.00 1.00 1.00 0.67 0.67 1.00 2.00 0.67 1.00 1.00 1.00 99 198 190 100 197 95 200 98 199 192 96 209 103 196 195 91 208 181 95 99 95 189 205 103 94 97 212 102 187 207 91 100 211 104 96 191 188 56 C H H C H C H C H H C H C H H C H H C C C H H C C C H C H H C C H C C H H N -16.342 2.00 594 A 5.94 4.91 4.68 4.18 4.06 3.71 3.62 3.39 2.99 2.77 2.75 2.66 2.64 2.16 2.09 2.06 2.05 1.80 1.79 1.74 1.66 1.51 1.42 1.38 1.26 1.24 1.23 1.22 1.19 1.18 1.08 1.02 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 2 2 1 1 S S S S S S S S P:z P:z P:x S S P:x S S P:x S S S P:z P:x S P:x P:x S S S S S S P:y -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -15.871 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -15.871 -5.048 -6.581 -15.871 -6.581 -5.048 -5.048 -15.871 -5.048 -5.048 -6.581 -6.581 -21.259 -15.871 -15.871 -6.581 -5.048 1.00 1.00 1.00 2.00 2.00 1.00 1.00 2.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 2.00 0.67 1.00 2.00 1.00 0.67 0.67 2.00 0.67 0.67 1.00 1.00 2.00 2.00 2.00 1.00 0.67 151 143 160 82 78 152 144 74 74 78 74 141 169 73 159 86 78 149 83 162 82 77 79 76 86 148 170 55 77 73 161 79 H H H C C H H C C C C H H C H C C H C H C C C C C H H N C C H C -16.310 2.00 595 A 6.15 5.09 5.03 4.62 4.40 3.81 3.63 3.60 3.44 2.98 2.90 2.33 2.32 2.25 2.23 2.10 2.10 1.77 1.50 1.43 1.35 1.35 1.32 1.29 1.24 1.24 1.16 1.14 1.13 1.07 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 2 S S S S S S S P:y S S S S P:z S P:x P:z P:x S P:z S S S S S P:z S P:x S P:z S -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -5.048 -15.871 -6.581 -6.581 -6.581 -5.048 -15.871 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -15.871 -6.581 -6.581 -15.871 -5.048 -21.259 -5.048 -15.871 -5.048 -15.871 1.00 1.00 1.00 2.00 2.00 1.00 1.00 0.67 2.00 1.00 1.00 1.00 0.67 2.00 0.67 0.67 0.67 1.00 0.67 1.00 2.00 1.00 1.00 2.00 0.67 2.00 0.67 2.00 0.67 2.00 115 124 107 66 62 116 108 58 58 105 133 123 57 70 62 62 66 113 58 112 67 134 126 57 60 54 58 63 61 61 H H H C C H H C C H H H C C C C C H C H C H H C C N C C C C -16.283 2.00 596 A 5.87 5.79 4.78 4.67 4.48 4.08 3.95 3.71 3.62 3.40 2.92 2.67 2.09 1.98 1.92 1.84 1.82 1.55 1.31 1.24 1.24 1.23 1.20 1.18 1.18 1.18 1.17 1.11 1.05 1 1 1 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 2 2 1 1 S P:x P:x S S S S S S S S S S S S S S S S P:x P:y P:z S S S S S P:x S -6.581 -5.048 -5.048 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -15.871 -6.581 -5.048 -5.048 -5.048 -21.259 -6.581 -6.581 -15.871 -15.871 -5.048 -6.581 1.00 0.67 0.67 1.00 1.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 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1.76 1.63 1.57 1.52 1.50 1.47 1.36 1.30 1.30 1.27 1.25 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 S P:y P:y P:x P:z S P:x P:y P:y S S P:z P:x P:y S S S P:y P:z P:z P:y P:z P:z S P:x P:x S -6.581 -7.353 -5.048 -7.353 -7.353 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -15.871 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 2.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 146 55 76 55 55 147 75 73 75 141 143 80 74 74 153 155 75 82 76 83 79 79 74 159 73 79 142 H N C N N H C C C H H C C C H H C C C C C C C H C C H -15.409 2.00 601 A 11.44 7.77 6.68 6.58 5.34 5.28 3.84 3.38 3.30 3.02 2.98 2.24 1.76 1.75 1.68 1.65 1.54 1.48 1.28 1.19 1.08 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 P:z P:y S P:y P:y S P:z S P:z S P:x P:y S P:z P:x S S P:x P:y S P:x P:y S -7.353 -5.048 -6.581 -5.048 -7.353 -6.581 -5.048 -6.581 -5.048 -6.581 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O O O O O O O O O O O O W W W W W O W W O -15.243 2.00 606 A 7.02 5.74 4.94 4.73 4.72 4.50 4.01 3.99 3.77 3.65 2.73 2.27 1.65 1.51 1.36 1.20 1.12 -1.05 1.00 1 1 1 1 1 1 1 1 1 1 1 1 3 3 1 3 3 6 3 P:z P:z P:x P:z P:x P:y P:x P:x P:y P:z P:y P:y D:xz D:xz P:z D:yz D:xz S D:xy -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -6.463 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 0.80 2.00 0.80 22 36 28 28 18 18 32 38 32 38 22 36 5 11 24 7 13 7 9 O O O O O O O O O O O O W W O W W W W -14.908 2.00 607 A 9.89 6.10 5.47 5.03 4.40 4.03 4.02 3.74 2.53 2.52 2.26 2.23 2.14 2.01 1.99 1.73 1.71 1.50 1.35 1.34 1.31 1.16 1.14 1.10 1.10 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 P:y P:x P:z S P:z P:x S P:y P:z P:x P:z S P:x P:z S S P:y S P:x S S S S P:y P:z S P:y -7.353 -5.048 -7.353 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -7.353 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 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1.00 54 58 60 108 112 54 63 62 107 109 64 58 118 59 115 59 62 106 67 60 59 57 60 58 57 117 57 127 N C C H H N C C H H C C H C H C C H C C C C C C C H C H -14.859 2.00 609 A 16.93 9.76 6.40 4.84 4.40 3.36 2.58 2.33 2.23 2.14 2.13 2.11 1.99 1.79 1.69 1.58 1.50 1.32 1.26 1.22 1.13 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 P:y P:y P:z S S P:x P:z P:z P:z P:y S S P:x P:z P:y S S S S S S S -7.353 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 2.00 1.00 1.00 2.00 1.00 56 90 92 180 184 89 91 94 90 94 179 181 95 96 95 190 187 91 178 189 92 199 N C C H H C C C C C H H C C C H H C H H C H -14.510 2.00 610 A 6.00 5.56 3.96 3.87 3.22 2.76 2.42 2.37 2.07 1.89 1.74 1.73 1.71 1.70 1.70 1.67 1.66 1.65 1.56 1.49 1.45 1.37 1.36 1.31 1.30 1.30 1.29 1.23 1.19 1.18 1.17 1.17 1.16 1.16 1.07 1.07 1.05 1 1 1 1 1 1 1 3 1 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P:y P:z D:xy P:z S P:y P:x P:x P:x P:y D:xy -7.353 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -7.353 -9.955 -9.955 -9.955 -5.048 -9.955 -4.382 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 1.00 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 0.67 1.33 0.80 1.33 1.00 1.33 1.33 1.33 1.33 1.33 0.80 55 73 23 24 37 22 34 25 36 55 35 29 27 75 14 3 17 142 16 28 41 19 24 4 N C O O O O O O O N O O O C O W O H O O O O O W -14.436 2.00 614 A 2.14 1.90 1.86 1.84 1.74 1.74 1.71 1.68 1.55 1.54 1.53 1.51 1.45 1.41 1.38 1.35 1.30 1.29 1.28 1.28 1.22 1.19 1.17 1.16 1.15 1.11 1.10 1.04 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 P:y P:z P:y P:y P:z P:y P:y P:z P:x P:z P:y P:y D:yz P:z P:y P:z P:x P:z P:x P:x P:y P:z P:x D:yz P:x P:x P:x P:x P:x P:x -9.955 -9.955 -9.955 -7.353 -9.955 -9.955 -9.955 -9.955 -7.353 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 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P:x P:x S P:z P:y P:y P:y P:z S P:z S S P:x S P:x S P:y P:z P:x P:x -7.353 -7.353 -5.048 -6.581 -7.353 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -15.871 5.519 -6.581 -5.048 -5.048 -5.048 -5.048 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 2.00 0.00 1.00 0.67 0.67 0.67 0.67 54 54 57 106 54 61 57 62 59 114 58 115 109 60 57 57 120 66 64 61 62 N N C H N C C C C H C H H C C C H C C C C -14.390 2.00 617 A 20.16 6.19 4.81 4.73 3.71 3.47 2.89 2.53 2.44 2.07 2.04 1.97 1.94 1.84 1.75 1.64 1.42 1.29 1.25 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 P:x P:x P:y S P:x P:z P:z S S P:y S P:y P:z S P:x S P:z P:x P:y P:x -7.353 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -15.871 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 2.00 0.67 1.00 0.67 0.67 0.67 0.67 56 89 93 178 94 89 90 186 187 91 181 96 91 89 98 192 92 92 97 93 N C C H C C C H H C H C C C C H C C C C -14.326 2.00 618 A 5.42 5.03 3.77 3.72 3.69 3.41 3.36 3.30 2.87 2.76 2.27 2.26 2.08 1.86 1.80 1.69 1.58 1.57 1.51 1.50 1.48 1.45 1.30 1.26 1.25 1.24 1.20 1.16 1.16 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 3 1 1 3 1 1 1 3 1 P:y P:y P:x P:z P:x P:z P:y P:z P:z P:y P:x P:z P:z P:z P:z P:z P:z P:x P:z D:xy P:z D:xy P:x P:y D:xy P:z P:x P:z D:xy P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 23 25 26 28 28 26 37 40 38 35 38 35 23 25 39 37 36 40 24 4 34 3 29 18 2 41 32 29 9 22 O O O O O O O O O O O O O O O O O O O W O W O O W O O O W O -14.323 2.00 619 A 5.67 5.61 3.36 3.10 3.09 3.09 2.98 2.93 2.83 2.48 2.40 2.31 2.20 2.10 2.04 2.03 1.92 1.79 1.78 1.72 1.67 1.67 1.67 1.66 1.65 1.53 1.51 1.25 1.23 1.17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 3 1 1 1 3 3 P:z P:z P:z P:x P:y P:x P:z P:y P:y P:y P:y P:y P:y P:y P:x P:y P:y P:y P:y P:y P:x D:xz P:y P:y D:xz P:y P:x P:x D:xz D:xz -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 0.80 0.80 22 24 36 19 31 21 34 21 19 33 34 32 24 22 18 36 35 18 37 25 33 12 30 23 11 20 20 31 10 13 O O O O O O O O O O O O O O O O O O O O O W O O W O O O W W -14.318 2.00 620 A 4.10 4.00 3.86 3.53 3.44 3.36 2.95 2.88 2.74 2.61 2.44 2.44 2.35 2.28 2.15 2.13 2.10 2.01 1.93 1.85 1.64 1.60 1.28 1.25 1.21 1.13 1.12 1.11 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 1 3 P:z P:x P:x P:x P:z P:x P:x P:x P:x P:y P:y P:x P:x P:x P:z P:y P:x P:x P:y P:z P:x P:x P:z P:y D:yz D:yz D:yz P:x D:yz -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 0.80 27 27 29 39 29 41 30 18 31 20 18 32 19 20 41 21 33 21 19 39 38 40 28 32 8 9 7 26 6 O O O O O O O O O O O O O O O O O O O O O O O O W W W O W -14.171 2.00 621 A 1.89 1.80 1.74 1.65 1.57 1.50 1.50 1.47 1.44 1.43 1.42 1.39 1.39 1.35 1.35 1.34 1.33 1.31 1.30 1.30 1.28 1.28 1.24 1.24 1.19 1.18 1.18 1.18 1.16 1.13 1.12 1.10 1.09 1.08 1.05 1.02 1.02 1.01 3 3 3 3 3 1 3 1 1 1 3 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 3 3 1 3 1 3 1 1 1 1 D:z2 D:x2-y2 D:z2 D:x2-y2 D:x2-y2 P:y D:z2 P:y P:y P:y D:z2 P:y P:y P:y P:y P:z P:z P:z P:z P:z D:x2-y2 P:x P:z P:z P:z P:y P:z P:z D:x2-y2 D:x2-y2 P:x D:x2-y2 P:x D:x2-y2 P:y P:x P:x P:x -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 4 7 3 9 12 34 2 28 27 21 5 24 36 22 18 29 23 37 39 19 11 23 25 26 40 32 35 20 6 10 41 8 28 13 31 27 26 25 W W W W W O W O O O W O O O O O O O O O W O O O O O O O W W O W O W O O O O -14.128 2.00 622 A 5.57 4.99 4.92 4.25 3.36 2.93 2.91 2.61 2.54 2.50 2.32 2.20 1.99 1.98 1.68 1.67 1.63 1.55 1.46 1.36 1.35 1.31 1.23 1.23 1.18 1.10 1.09 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:x S S P:y P:z S P:y S S P:x P:z S S S S P:z P:y P:y P:x P:y S P:y S P:z P:y -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -7.353 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 73 77 79 75 154 149 76 80 152 81 145 150 77 74 155 141 142 147 75 55 80 73 78 157 75 162 84 83 C C C C H H C C H C H H C C H H H H C N C C C H C H C C -14.119 2.00 623 A 5.64 5.11 5.08 4.16 3.91 3.40 3.14 2.87 2.77 2.62 2.47 2.45 2.33 2.28 2.17 2.10 2.04 1.96 1.73 1.62 1.54 1.52 1.38 1.16 1.11 1.09 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:y S S P:y P:y P:y P:z S S P:x S P:y S P:y S S S P:z S P:y S P:x P:y P:x -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -7.353 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 59 61 63 57 60 118 113 64 57 61 65 109 116 58 114 54 105 68 119 106 111 67 121 65 126 67 62 62 C C C C C H H C C C C H H C H N H C H H H C H C H C C C -14.088 2.00 624 A 7.44 7.35 5.60 5.06 3.76 3.49 3.29 2.78 2.57 2.50 2.35 2.25 2.15 2.10 2.07 1.95 1.89 1.87 1.85 1.76 1.75 1.66 1.50 1.47 1.31 1.29 1.28 1.22 1.19 1.01 1.00 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:x S S P:z S S S P:y P:y S P:x P:z S S P:y P:z S S P:x P:y P:y P:z P:x P:x S S P:z S P:y -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -7.353 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 91 93 89 95 190 185 97 188 181 186 89 94 177 96 96 191 178 92 95 193 183 99 56 93 92 92 100 198 194 90 199 90 C C C C H H C H H H C C H C C H H C C H H C N C C C C H H C H C -13.939 2.00 625 A 5.91 5.57 4.52 3.73 3.58 2.62 2.34 2.25 2.17 2.06 1.73 1.72 1.66 1.62 -1.57 1.55 1.53 1.43 1.41 1.35 1.26 1.20 1.20 1.15 1.13 1.08 1.08 1.07 1.05 1 1 1 1 1 1 1 3 1 3 1 1 3 1 3 1 1 1 1 1 1 1 1 3 1 1 1 3 3 P:x P:x P:x P:x P:y P:y P:x D:xy P:z D:xy P:y P:x D:xz P:y P:x P:y P:z P:z P:y P:z D:yz P:x P:x D:x2-y2 P:x P:x D:xz D:z2 D:x2-y2 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 2.910 -9.955 -9.955 -9.955 -9.955 -9.955 11.981 -9.955 -9.955 -4.382 -9.955 -9.955 11.981 -4.382 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 1.33 0.00 1.33 1.33 1.33 1.33 1.33 0.00 1.33 1.33 0.80 1.33 1.33 0.00 0.80 0.80 16 14 17 15 14 16 23 5 17 3 15 37 12 28 1 17 21 16 38 14 1 52 36 4 22 45 1 7 2 O O O O O O O W O W O O W O P O O O O O P O O W O O P W W -13.929 2.00 626 A 8.19 6.47 6.43 5.15 2.90 2.78 2.37 2.25 2.12 -2.03 1.78 1.71 1.65 1.56 1.39 1.36 1.28 1.19 1.19 1.14 1.12 -1.11 1.11 1.07 1.06 1.06 1.02 1 1 1 1 1 1 3 1 3 3 1 1 1 1 3 3 1 1 3 1 1 2 1 1 1 1 1 P:z P:z P:z P:z P:x P:x D:xz P:z D:yz P:z P:z P:x P:x D:xy D:xy D:xz P:z P:z D:yz P:z P:x P:z P:z P:x P:z P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 2.910 -9.955 -9.955 -9.955 11.981 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -5.658 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.00 1.33 1.33 1.33 0.00 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 14 17 15 16 15 14 11 18 9 1 32 25 17 1 2 13 49 33 7 51 35 1 19 16 31 27 21 O O O O O O W O W P O O O P W W O O W O O P O O O O O -13.927 2.00 627 A 7.58 6.48 5.77 4.36 2.69 2.50 2.18 2.12 -1.94 1.73 1.71 1.69 1.62 1.50 1.46 1.36 1.36 1.31 1.31 1.28 1.18 1.12 1.08 -1.06 1.06 1.06 1.05 1.05 1.04 1 1 1 1 1 1 3 3 3 1 3 1 1 1 1 3 1 1 3 1 1 1 1 2 1 3 1 1 1 P:y P:y P:y P:y P:x P:y D:yz D:xy P:y P:x D:xz P:x P:y P:z P:z D:yz P:y P:x D:z2 P:y P:y D:xy P:y P:y P:y D:x2-y2 P:z D:xz P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 2.910 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 11.981 -9.955 -5.658 -9.955 -4.382 -9.955 11.981 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.00 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.00 1.33 1.00 1.33 0.80 1.33 0.00 1.33 15 16 17 14 17 26 8 4 1 24 10 15 40 16 20 6 48 16 9 29 39 1 44 1 19 3 30 1 34 O O O O O O W W P O W O O O O W O O W O O P O P O W O P O -13.752 2.00 628 A 5.98 5.11 4.99 4.68 2.78 2.77 2.68 2.49 2.38 2.27 2.13 1.76 1.75 1.67 1.50 1.48 1.42 1.23 1.21 1.21 1.20 1.15 1.14 1.11 1.06 1.05 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:z P:y P:y P:y P:z P:z P:y P:y P:y P:z P:z P:z P:z P:y P:y P:y P:y P:y P:z D:z2 P:y P:y P:y P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 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1.11 1.04 1 1 1 1 1 1 1 3 1 1 1 3 1 3 1 3 1 3 1 1 1 1 1 3 1 1 3 3 P:z P:z P:y P:y P:y P:y P:y D:z2 P:z P:z P:z D:z2 P:z D:z2 P:x D:yz P:z D:z2 P:y P:y P:y P:y P:y D:yz P:y P:z D:yz D:z2 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -5.048 -5.048 -9.955 -5.048 -4.382 -9.955 -9.955 -4.382 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.67 0.67 1.33 0.67 0.80 1.33 1.33 0.80 0.80 23 37 22 24 34 36 28 3 35 25 21 12 19 11 23 5 20 4 26 80 81 29 77 10 37 36 13 5 O O O O O O O W O O O W O W O W O W O C C O C W O O W W -13.557 2.00 632 A 3.83 3.78 3.74 3.53 2.90 2.88 2.07 2.05 2.03 1.99 1.95 1.91 1.87 1.85 1.85 1.79 1.63 1.62 1.61 1.48 1.47 1.43 1.40 1.30 1.29 1.26 1.22 1.22 1.19 1.13 1.08 1.05 1.03 1.03 1 1 1 1 1 1 1 1 3 1 3 3 1 1 1 3 1 1 1 1 1 1 3 1 3 1 1 3 1 3 3 1 3 3 P:z P:x P:z P:x P:z P:z P:x P:x D:x2-y2 P:x D:x2-y2 D:z2 P:y P:x P:z D:z2 P:z P:y P:x P:x P:x P:x D:x2-y2 P:x D:x2-y2 P:x P:y D:z2 P:y D:z2 D:z2 P:y D:xz D:xz -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 1.33 0.80 0.80 1.33 0.80 0.80 20 24 19 22 29 26 40 39 8 30 6 6 26 33 40 8 39 29 26 29 20 19 12 34 11 36 33 2 30 4 5 20 10 13 O O O O O O O O W O W W O O O W O O O O O O W O W O O W O W W O W W -13.538 2.00 633 A 5.28 5.16 5.14 3.90 3.46 2.86 2.61 2.55 2.53 2.33 2.23 2.21 2.14 1.97 1.96 1.90 1.69 1.62 1.57 1.55 1.52 1.22 1.21 1.15 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y S S P:y S S P:y P:x P:x P:x S P:y P:z S P:x P:y P:z S S P:z S S -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -7.353 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -7.353 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 80 81 77 84 149 156 55 157 150 73 77 74 81 164 75 76 158 55 85 84 163 167 88 155 142 C C C C H H N H H C C C C H C C H N C C H H C H H -13.513 2.00 634 A 4.39 4.32 3.61 3.10 2.86 2.80 2.49 2.36 2.35 2.07 1.72 1.63 1.57 1.52 1.49 1.44 1.32 1.30 1.22 1.17 1.15 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:y S P:z P:y S S S P:y S P:z P:z P:y P:z S P:y P:z S P:z S -5.048 -5.048 -5.048 -5.048 -6.581 -7.353 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -7.353 -5.048 -6.581 -5.048 -6.581 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 61 65 64 68 113 54 61 121 120 114 65 128 64 58 57 69 122 54 68 127 63 131 C C C C H N C H H H C H C C C C H N C H C H -13.503 2.00 635 A 7.41 6.15 5.30 4.25 3.79 3.60 3.29 3.24 2.81 2.34 2.30 2.16 2.14 2.09 1.98 1.71 1.69 1.52 1.47 1.43 1.39 1.36 1.31 1.24 1.08 1.06 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z S S S S P:y P:x P:z S S P:y S P:z P:x S S P:z P:y P:y P:y P:y P:z S P:z -5.048 -5.048 -7.353 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 93 97 56 96 100 185 193 192 186 96 90 101 200 194 97 199 92 99 203 191 104 93 100 91 89 89 178 91 C C N C C H H H H C C C H H C H C C H H C C C C C C H C -13.367 2.00 636 A 8.99 7.59 4.63 3.33 3.30 2.71 2.66 2.54 2.02 1.84 1.82 1.72 1.72 1.49 1.49 1.49 1.44 1.43 1.33 1.19 1.09 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:z S P:z P:z P:x P:z P:y S S S S P:y P:y P:x S P:y S S P:x -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -7.353 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 79 75 153 80 146 63 84 55 59 87 171 155 117 145 76 88 83 163 84 154 110 78 C C H C H C C N C C H H H H C C C H C H H C -13.363 2.00 637 A 7.26 5.49 4.68 3.94 3.25 2.97 2.72 2.41 2.10 2.07 1.99 1.82 1.57 1.53 1.46 1.40 1.40 1.34 1.31 1.29 1.24 1.15 1.13 1.12 1.10 1.10 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S P:x P:x S P:y P:y P:y S P:z S P:z P:z S S S P:y S P:x P:y P:x P:x S P:z P:x P:y P:y -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -7.353 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -7.353 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 63 59 117 79 75 110 71 68 64 153 67 135 54 80 109 119 146 59 118 64 72 55 63 127 84 60 63 60 C C H C C H C C C H C H N C H H H C H C C N C H C C C C -13.315 2.00 638 A 3.43 3.40 2.80 2.75 2.05 1.98 1.96 1.84 1.64 1.60 1.56 1.55 1.54 1.53 1.51 1.36 1.33 1.25 1.23 1.11 1.06 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S P:x P:z P:x P:x P:y P:y P:x S P:z P:y P:y P:y P:z S S P:z S P:x P:z -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -7.353 -5.048 -5.048 -5.048 -6.581 -6.581 -9.955 -6.581 -9.955 -5.048 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.33 1.00 1.33 0.67 95 189 182 96 91 100 91 92 95 95 191 99 56 91 103 100 207 199 44 190 24 96 C H H C C C C C C C H C N C C C H H O H O C -13.287 2.00 639 A 3.68 3.31 2.76 2.19 2.10 1.79 1.60 1.59 1.46 1.42 1.40 1.39 1.33 1.22 1.19 1.18 1.17 1.08 1.08 1.03 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:z S P:x P:x P:x P:z P:y P:x P:y S P:y P:z S P:z P:y P:x P:x P:y P:y P:x -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 95 189 91 182 91 96 95 99 95 100 92 181 103 18 207 20 26 23 25 52 50 22 C H C H C C C C C C C H C O H O O O O O O O -13.226 2.00 640 A 9.02 7.14 5.54 3.70 3.69 3.64 3.36 3.16 3.01 2.89 2.75 2.25 2.19 1.90 1.78 1.73 1.55 1.49 1.48 1.45 1.44 1.31 1.17 1.15 1.15 1.07 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:y S S S P:z S P:y P:y P:y P:x P:y S P:x P:x S S S S S P:z P:z P:z S P:y -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -7.353 -5.048 -5.048 -6.581 -5.048 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 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65 66 59 112 67 69 C C C C H H H H C C C N C C H C C C C H H H H H C C C H C C -13.167 2.00 642 A 7.24 6.15 5.49 4.91 3.90 3.53 3.51 3.20 3.13 3.10 2.62 2.24 2.14 1.85 1.77 1.74 1.72 1.50 1.38 1.34 1.27 1.20 1.17 1.08 1.08 1.07 1.05 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:x P:x S S S S P:z P:z P:y P:z S P:y S P:y P:z S P:z P:z P:x S S P:y S S P:x -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -7.353 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 94 90 94 102 98 188 187 180 196 100 98 98 97 200 56 206 96 104 194 96 92 89 204 195 93 184 177 95 C C C C C H H H H C C C C H N H C C H C C C H H C H H C -12.998 2.00 643 A 4.86 2.92 2.77 2.57 1.72 1.66 1.63 1.58 1.58 1.56 1.55 1.48 1.47 1.47 1.46 1.44 1.44 1.43 1.39 1.30 1.28 1.27 1.27 1.21 1.17 1.15 1.14 1.02 1 1 1 3 1 3 1 3 1 3 1 1 3 3 1 3 1 1 3 1 1 1 1 1 1 1 3 1 P:y P:y P:y D:x2-y2 P:x D:xy P:z D:x2-y2 P:x D:x2-y2 P:x P:z D:z2 D:x2-y2 P:y D:yz P:y P:x D:z2 P:z P:z P:y P:z P:y P:x P:z D:xy P:y -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 40 39 52 2 42 12 23 7 25 5 45 35 5 9 51 12 38 23 3 19 37 41 25 46 38 46 11 53 O O O W O W O W O W O O W W O W O O W O O O O O O O W O -12.980 2.00 644 A 4.93 3.09 2.86 2.63 2.48 2.24 2.21 1.93 1.74 1.63 1.52 1.50 1.44 1.38 1.37 1.34 1.30 1.27 1.25 1.23 1.21 1.20 1.19 1.15 1.13 1.10 1.07 1.06 1.04 1 1 1 3 3 1 3 3 3 1 1 3 3 1 3 1 1 1 1 1 1 1 1 1 1 1 1 3 3 P:z P:z P:z D:z2 D:z2 P:y D:z2 D:xz D:z2 P:y P:z D:z2 D:yz P:z D:x2-y2 P:y P:y P:y 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38 9 14 46 11 11 49 41 45 3 14 17 43 48 15 8 10 17 51 32 39 10 38 5 8 41 O O O O O O W O O W W O O O W O O O O O W W O O O O W O W W O -12.961 2.00 647 A 4.10 3.07 3.00 2.93 2.74 2.49 2.06 1.92 1.76 1.75 1.75 1.73 1.62 1.36 1.34 1.33 1.31 1.27 1.24 1.13 1.08 1.07 1.07 1.03 1.00 1 1 3 1 1 1 3 1 1 1 1 1 1 1 1 1 1 3 1 3 1 1 1 3 1 P:y P:y D:x2-y2 P:y P:y P:z D:x2-y2 P:z P:z P:y P:z P:y P:x P:y P:y P:z P:x D:z2 P:z D:z2 P:z P:y P:x D:z2 P:z -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 0.80 1.33 39 45 5 16 44 41 4 38 17 34 31 37 36 43 17 40 35 8 14 6 36 47 51 7 30 O O W O O O W O O O O O O O O O O W O W O O O W O -12.957 2.00 648 A 4.82 4.80 3.31 2.89 2.62 2.59 2.40 2.14 2.06 2.04 1.66 1.65 1.60 1.53 1.48 1.47 1.42 1.36 1.35 1.31 1.27 1.19 1.17 1.12 1.11 1.06 1.03 1.02 1.02 1.01 3 1 1 1 1 1 1 1 3 1 1 1 1 1 3 3 1 1 1 1 1 1 3 1 1 1 1 3 3 1 D:x2-y2 P:x P:x P:x P:x P:x P:x P:x D:x2-y2 P:z P:x P:x P:z P:x D:xz D:x2-y2 P:x P:z P:z P:y P:z P:z D:yz P:z P:y P:z P:y D:z2 D:z2 P:z -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 0.80 1.33 3 37 16 43 15 40 50 44 4 38 33 39 35 53 9 10 35 37 47 49 49 51 10 30 42 16 47 13 10 15 W O O O O O O O W O O O O O W W O O O O O O W O O O O W W O -12.791 2.00 649 A 2.83 2.82 2.71 2.60 2.56 2.41 1.84 1.76 1.65 1.64 1.52 1.42 1.39 1.39 1.34 1.33 1.31 1.29 1.17 1.09 1.08 1.07 1.05 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 1 3 1 3 1 1 3 1 P:x P:x P:x P:z P:x P:y P:x P:z P:y P:z P:z P:y P:z P:y D:x2-y2 D:x2-y2 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O W O W W O W W O O O -12.696 2.00 652 A 2.55 2.24 1.84 1.67 1.58 1.50 1.47 1.42 1.37 1.17 1.08 1.05 1 1 1 1 1 1 1 1 1 1 1 3 P:y P:x S P:y P:x P:x P:x P:x P:z P:y P:x D:x2-y2 -5.048 -9.955 -6.581 -9.955 -9.955 -9.955 -5.048 -5.048 -5.048 -5.048 -9.955 -4.382 0.67 1.33 1.00 1.33 1.33 1.33 0.67 0.67 0.67 0.67 1.33 0.80 82 25 159 53 35 20 78 73 83 86 29 8 C O H O O O C C C C O W -12.648 2.00 653 A 2.39 2.32 2.17 1.68 1.66 1.56 1.54 1.32 1.31 1.22 1.21 1.20 1.14 1.09 1.05 1.03 1.01 3 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 D:x2-y2 P:y P:y P:y P:y P:x P:z P:y P:z P:y D:yz S P:y P:x P:x P:z P:z -4.382 -5.048 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -5.048 -4.382 -6.581 -9.955 -5.048 -9.955 -9.955 -5.048 0.80 0.67 1.33 1.33 1.33 0.67 1.33 1.33 1.33 0.67 0.80 1.00 1.33 0.67 1.33 1.33 0.67 4 66 26 50 22 61 31 44 33 62 8 123 48 64 48 24 70 W C O O O C O O O C W H O C O O C -12.635 2.00 654 A 2.30 2.20 2.10 1.99 1.97 1.93 1.84 1.80 1.67 1.67 1.52 1.49 1.46 1.43 1.42 1.32 1.31 1.28 1.22 1.19 1.15 1.10 1.10 1.09 1.08 1.07 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 1 1 1 1 1 3 1 3 3 P:z P:y P:y P:y P:y P:y P:z P:z P:z P:z P:z P:z P:y P:z P:z P:z D:z2 D:x2-y2 D:z2 P:y P:z P:y P:z P:y D:z2 P:y D:xz D:xz -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 18 20 53 37 49 29 28 30 48 32 51 29 46 22 42 27 9 3 6 23 46 19 34 21 2 51 13 8 O O O O O O O O O O O O O O O O W W W O O O O O W O W W -12.628 2.00 655 A 2.25 2.20 1.55 1.38 1.29 1.26 1.22 1.09 1.08 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z S S S P:x P:z P:x P:x P:y -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -9.955 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.33 66 67 102 195 125 123 92 98 71 94 28 C C C H H H C C C C O -12.600 2.00 656 A 2.84 2.54 2.18 1.87 1.83 1.74 1.69 1.67 1.58 1.55 1.45 1.38 1.23 1.22 1.12 1.12 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x S P:y P:x P:y P:z P:x P:y P:x S S P:x S S P:y P:x -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 102 92 195 93 94 98 98 101 89 97 188 202 100 206 183 94 67 C C H C C C C C C C H H C H H C C -12.581 2.00 657 A 2.63 2.10 2.02 1.92 1.64 1.38 1.36 1.34 1.19 1.17 1.16 1.14 1.13 1.11 1.09 1.08 1.03 1.02 1.01 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 3 1 1 P:z S P:y P:z P:z D:z2 P:z S P:y P:z S S P:z P:x P:x P:x D:z2 P:x P:x -5.048 -6.581 -5.048 -5.048 -5.048 -4.382 -5.048 -6.581 -5.048 -9.955 -6.581 -6.581 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 0.67 1.00 0.67 0.67 0.67 0.80 0.67 1.00 0.67 1.33 1.00 1.00 1.33 1.33 1.33 1.33 0.80 1.33 1.33 83 159 82 82 87 11 86 161 86 25 168 145 23 51 29 49 12 47 19 C H C C C W C H C O H H O O O O W O O -12.519 2.00 658 A 3.90 3.41 3.28 3.27 3.18 3.11 2.92 2.81 2.79 2.73 2.57 2.03 1.90 1.84 1.72 1.59 1.55 1.52 1.51 1.49 1.41 1.26 1.24 1.22 1.18 1.09 1.09 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:y S S P:x P:x P:x P:z P:y P:y S P:z S S P:z P:y S P:z P:x P:z P:z P:x S P:y P:z P:x P:x -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -7.353 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 83 162 83 145 173 84 88 76 87 75 87 161 75 174 152 82 55 172 79 78 80 85 67 148 80 86 86 83 C H C H H C C C C C C H C H H C N H C C C C C H C C C C -12.499 2.00 659 A 6.53 4.80 3.79 3.48 3.33 3.24 2.98 2.60 2.60 2.52 2.45 2.25 2.12 2.04 1.97 1.91 1.71 1.66 1.61 1.55 1.29 1.16 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z S S S P:x S P:z P:x P:z P:z P:z P:z S S P:x S S P:y P:x P:y P:x -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -7.353 -5.048 -5.048 -5.048 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 67 71 60 126 137 109 59 125 68 64 67 72 59 71 136 116 66 138 112 54 62 62 61 C C C H H H C H C C C C C C H H C H H N C C C -12.462 2.00 660 A 4.68 4.19 3.78 3.69 3.17 3.11 3.01 2.92 2.88 2.71 2.38 2.33 1.99 1.89 1.85 1.77 1.76 1.76 1.54 1.53 1.49 1.40 1.38 1.37 1.17 1.09 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:x P:y S P:x P:x S P:y P:y P:z S P:z P:x P:y S S P:z P:x P:x S S P:y P:z S S P:y -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -7.353 -5.048 -6.581 -6.581 -5.048 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 99 181 103 99 198 102 91 209 91 96 98 197 100 92 103 204 210 104 98 95 208 196 56 92 195 184 94 C H C C H C C H C C C H C C C H H C C C H H N C H H C -12.445 2.00 661 A 7.09 6.13 4.37 4.22 4.13 3.92 3.82 3.78 3.46 3.32 3.10 3.07 2.70 2.39 2.32 2.19 2.11 2.09 1.78 1.58 1.42 1.40 1.18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:y P:z S P:y P:y S S S P:z S S S S P:z P:y S P:z P:z P:y S -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 83 87 82 73 86 161 85 81 172 142 165 74 158 169 159 143 81 78 160 73 85 82 168 C C C C C H C C H H H C H H H H C C H C C C H -12.427 2.00 662 A 5.38 4.80 4.19 4.06 3.11 3.10 2.94 2.91 2.73 2.73 2.73 2.48 2.39 2.35 2.26 2.23 2.13 1.92 1.90 1.87 1.83 1.80 1.44 1.25 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:x S S P:x S P:x S S S P:x S S S P:x P:y P:y P:y P:z S P:z P:z P:y -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 66 57 65 69 71 129 106 70 122 67 133 136 125 58 107 123 124 66 70 62 67 65 132 69 70 71 C C C C C H H C H C H H H C H H H C C C C C H C C C -12.414 2.00 663 A 8.33 6.13 4.69 4.43 4.12 3.81 3.17 2.83 2.82 2.47 2.38 2.38 2.29 2.15 2.02 1.86 1.65 1.61 1.61 1.53 1.49 1.36 1.19 1.13 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:x S P:z S S P:z P:z S P:z S P:y S P:x P:y S S S P:x S P:y P:x P:y P:z -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 99 103 197 98 208 97 178 201 101 102 194 89 205 94 179 90 89 198 196 195 89 209 101 102 103 90 C C H C H C H H C C H C H C H C C H H H C H C C C C -12.354 2.00 664 A 2.86 2.21 2.10 1.73 1.71 1.64 1.61 1.58 1.47 1.43 1.35 1.22 1.18 1.16 1.15 1.14 1.07 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 P:y P:y P:y P:x P:x S P:x P:y P:y P:x P:y S P:z S P:y D:z2 S P:z -9.955 -5.048 -9.955 -5.048 -9.955 -6.581 -5.048 -9.955 -5.048 -9.955 -9.955 -6.581 -9.955 -6.581 -9.955 -4.382 -6.581 -9.955 1.33 0.67 1.33 0.67 1.33 1.00 0.67 1.33 0.67 1.33 1.33 1.00 1.33 1.00 1.33 0.80 1.00 1.33 35 76 25 88 45 148 84 52 87 52 47 174 32 164 33 7 176 45 O C O C O H C O C O O H O H O W H O -12.326 2.00 665 A 2.12 2.09 1.97 1.94 1.68 1.58 1.56 1.55 1.47 1.42 1.42 1.35 1.34 1.33 1.31 1.30 1.25 1.21 1.21 1.19 1.17 1.14 1.13 1.13 1.11 1.10 1.08 1.06 1.06 1.05 1.04 1.01 1 1 1 1 1 1 1 1 1 3 1 1 3 1 3 1 3 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 P:z P:z P:z P:y P:x P:x P:z P:x P:y D:x2-y2 P:z P:z D:x2-y2 P:x D:x2-y2 P:y D:x2-y2 P:x P:x P:z P:x P:x P:y P:x P:x P:y P:z P:x D:z2 P:x P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 51 52 39 44 41 36 40 32 43 4 53 27 2 34 3 18 5 38 29 45 15 31 45 47 33 42 50 26 13 19 20 19 O O O O O O O O O W O O W O W O W O O O O O O O O O O O W O O O -12.288 2.00 666 A 5.82 4.55 4.14 3.94 3.58 2.68 2.47 2.32 2.01 1.61 1.52 1.51 1.50 1.50 1.44 1.36 1.22 1.20 1.05 1.05 1.04 1 1 1 1 1 1 1 1 1 1 3 3 1 1 1 1 1 1 3 1 1 P:z P:x P:x P:z P:x P:z P:y P:x P:z P:y D:x2-y2 D:x2-y2 P:y P:z P:y P:z P:y P:y D:x2-y2 P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 37 30 33 34 31 35 23 32 36 21 11 12 20 38 24 43 19 36 13 22 19 O O O O O O O O O O W W O O O O O O W O O -12.285 2.00 667 A 6.07 3.93 3.68 3.15 2.80 2.71 2.41 2.29 2.27 2.09 1.79 1.75 1.74 1.69 1.64 1.51 1.42 1.25 1.20 1.18 1.12 1.09 1.05 1.03 1 1 1 1 1 1 1 1 3 1 1 3 3 1 1 1 1 1 1 1 1 1 1 3 P:y P:y P:x P:x P:x P:z P:x P:z D:z2 P:y P:y D:z2 D:z2 P:y P:z P:z P:z P:x P:z P:z P:z P:z P:y D:xy -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 37 36 38 39 40 23 41 22 5 34 50 3 4 31 31 40 29 21 26 33 28 36 35 2 O O O O O O O O W O O W W O O O O O O O O O O W -12.276 2.00 668 A 4.34 4.33 4.13 3.45 3.20 2.90 2.48 2.20 2.04 2.03 1.92 1.83 1.78 1.65 1.58 1.54 1.53 1.50 1.43 1.25 1.18 1.14 1.09 1.07 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 P:y P:z P:y P:y P:z P:z P:z P:x D:x2-y2 P:y P:y P:x P:y P:x P:x P:z D:x2-y2 P:x P:x P:y P:x P:z P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 32 41 33 31 40 39 38 18 9 30 53 27 35 39 19 25 7 26 14 36 28 35 51 21 O O O O O O O O W O O O O O O O W O O O O O O O -12.268 2.00 669 A 2.58 2.52 2.30 2.06 1.97 1.83 1.58 1.54 1.50 1.48 1.42 1.41 1.41 1.36 1.30 1.18 1.16 1.16 1.11 1.09 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:y P:x P:x P:z P:x P:y S S P:x P:y S P:y P:y P:y P:z P:y S P:x -5.048 -9.955 -5.048 -9.955 -9.955 -5.048 -9.955 -5.048 -9.955 -6.581 -6.581 -9.955 -9.955 -6.581 -5.048 -5.048 -5.048 -9.955 -9.955 -6.581 -9.955 0.67 1.33 0.67 1.33 1.33 0.67 1.33 0.67 1.33 1.00 1.00 1.33 1.33 1.00 0.67 0.67 0.67 1.33 1.33 1.00 1.33 76 36 87 34 32 88 41 84 30 148 174 40 15 171 83 86 82 24 22 164 20 C O C O O C O C O H H O O H C C C O O H O -12.251 2.00 670 A 3.49 3.18 2.93 2.58 2.39 2.37 2.32 2.23 2.16 1.81 1.76 1.72 1.69 1.54 1.53 1.51 1.48 1.48 1.41 1.31 1.29 1.29 1.29 1.28 1.17 1.13 1.11 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:y S P:z P:z S S P:x P:z P:x S P:z P:y S P:x S S P:y P:z P:z P:x P:x S P:z P:x S -5.048 -5.048 -5.048 -5.048 -6.581 -9.955 -5.048 -6.581 -6.581 -5.048 -9.955 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -9.955 -5.048 -5.048 -9.955 -5.048 -6.581 -5.048 -5.048 -6.581 0.67 0.67 0.67 0.67 1.00 1.33 0.67 1.00 1.00 0.67 1.33 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.33 0.67 0.67 1.33 0.67 1.00 0.67 0.67 1.00 68 72 60 71 112 34 67 135 138 64 24 69 128 60 63 140 72 134 130 34 62 70 41 61 126 66 57 137 C C C C H O C H H C O C H C C H C H H O C C O C H C C H -12.229 2.00 671 A 6.13 5.14 3.71 3.44 3.40 3.37 3.36 3.22 3.06 2.60 2.42 2.39 2.12 2.00 1.98 1.75 1.74 1.70 1.60 1.60 1.52 1.51 1.48 1.47 1.28 1.22 1.15 1.11 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S P:z P:y S P:y P:z P:y S S P:y S S P:z P:y S P:x P:z P:y S P:y P:z P:y S P:z P:z P:x S P:x -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 104 100 210 99 103 184 96 92 92 207 200 95 206 212 102 98 202 101 103 89 198 93 98 102 209 94 91 90 183 97 C C H C C H C C C H H C H H C C H C C C H C C C H C C C H C -12.168 2.00 672 A 3.47 3.38 3.29 2.73 2.52 2.36 2.17 2.13 1.89 1.72 1.62 1.61 1.42 1.39 1.38 1.32 1.25 1.25 1.23 1.18 1.16 1.13 1.09 1.02 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:x P:x P:z P:x P:y P:x P:z P:z P:x P:y P:z P:x P:z P:z P:y P:x P:x P:y P:x P:z P:x P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 40 40 34 26 15 26 28 33 33 15 28 23 19 49 25 38 17 43 19 47 21 27 29 38 30 34 O O O O O O O O O O O O O O O O O O O O O O O O O O -12.166 2.00 673 A 5.35 4.04 3.73 3.13 2.89 2.36 2.11 2.03 1.97 1.87 1.79 1.75 1.70 1.53 1.49 1.48 1.41 1.23 1.15 1.13 1.12 1.11 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:y P:x P:y P:y P:y P:x P:x P:z P:x S P:y P:y P:x P:z P:x P:z P:y P:y P:z P:z P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -5.048 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.00 1.33 1.33 1.33 1.33 0.67 0.67 1.33 1.33 1.33 1.33 1.33 32 32 36 18 18 20 14 16 30 14 85 20 166 30 37 41 38 81 77 22 46 22 52 52 O O O O O O O O O O C O H O O O O C C O O O O O -12.156 2.00 674 A 5.06 5.01 4.95 4.92 3.80 3.65 2.40 2.24 2.05 1.75 1.64 1.55 1.53 1.50 1.46 1.29 1.28 1.21 1.17 1.11 1.10 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:z P:x P:z P:z P:z P:z P:z P:y P:x P:x P:x P:z P:z P:y P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 37 23 25 35 15 16 37 33 35 22 16 23 25 44 39 30 44 18 24 50 20 42 O O O O O O O O O O O O O O O O O O O O O O -12.155 2.00 675 A 3.01 2.95 2.78 2.71 2.69 2.61 2.50 2.09 1.95 1.92 1.87 1.83 1.76 1.57 1.54 1.48 1.43 1.36 1.25 1.21 1.19 1.17 1.16 1.14 1.12 1.11 1.06 1.05 1.05 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:x P:z P:y P:z P:x P:y P:z P:z P:y P:z P:x P:z P:x P:z P:x P:y P:x P:x P:z P:y P:z P:x P:y P:z P:y P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 39 38 17 41 38 30 41 16 34 39 22 36 14 20 24 14 16 27 35 40 29 29 32 27 18 46 28 45 34 15 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -12.151 2.00 676 A 5.60 3.89 3.10 2.98 2.96 2.49 2.47 2.29 2.16 2.01 2.00 1.94 1.89 1.85 1.70 1.64 1.64 1.53 1.49 1.35 1.31 1.27 1.22 1.22 1.19 1.08 1.07 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 P:x P:y P:y P:z P:x P:y P:z P:z P:x P:x P:z P:x P:z P:z P:y P:z P:x P:z P:x P:z P:x P:x P:z P:x P:y P:y P:x D:yz P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 31 31 17 36 17 21 41 34 38 21 51 29 48 39 15 14 27 28 19 35 33 42 22 43 19 35 22 4 22 O O O O O O O O O O O O O O O O O O O O O O O O O O O W O -12.103 2.00 677 A 5.93 5.92 4.30 4.19 3.91 2.63 2.44 2.35 1.93 1.86 1.84 1.82 1.66 1.62 1.56 1.55 1.41 1.12 1.11 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:z P:x P:z P:y P:x P:x P:z P:z S S S P:y S S S P:x P:y P:z P:x -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -9.955 -5.048 -5.048 -5.048 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.33 0.67 0.67 0.67 85 166 77 81 76 88 73 85 84 81 141 147 174 87 167 157 171 19 80 80 88 C H C C C C C C C C H H H C H H H O C C C -12.085 2.00 678 A 4.89 3.59 3.42 3.40 2.79 2.72 2.10 1.79 1.73 1.64 1.42 1.37 1.31 1.29 1.27 1.24 1.23 1.20 1.20 1.18 1.15 1.14 1.13 1.09 1.08 1.06 1.05 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S P:x P:x P:x P:z P:y P:z P:x P:z P:x P:y P:x S P:z P:y P:y P:x S S S S S S P:z S P:z P:x -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 101 202 130 97 69 61 65 104 69 60 57 93 72 100 203 89 71 93 92 177 183 193 131 105 207 99 121 92 64 C H H C C C C C C C C C C C H C C C C H H H H H H C H C C -12.078 2.00 679 A 4.49 4.02 3.32 3.24 3.21 3.11 2.08 1.84 1.83 1.66 1.48 1.45 1.42 1.34 1.33 1.27 1.23 1.22 1.22 1.12 1.12 1.10 1.09 1.08 1.07 1.06 1.05 1.05 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S P:x P:x P:x P:z P:x P:y P:z P:y P:z P:x P:y P:x P:x S P:x S P:z S S P:y S P:y S P:z S S P:y -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 101 130 202 61 69 97 65 60 104 69 72 57 100 65 92 93 183 64 138 99 207 203 71 105 93 131 89 121 177 69 C H H C C C C C C C C C C C C C H C H C H H C H C H C H H C -12.047 2.00 680 A 4.87 3.75 3.57 3.51 3.31 2.90 2.49 2.35 2.30 2.08 2.07 2.02 1.98 1.97 1.83 1.64 1.63 1.47 1.41 1.29 1.24 1.22 1.21 1.14 1.09 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:z P:x P:y P:x P:y P:x P:x P:z P:x P:x P:y P:x P:z P:z P:x P:x P:z P:z P:z P:x P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 37 23 25 35 40 26 30 38 22 20 29 35 32 28 24 27 39 37 46 19 23 28 38 18 27 21 O O O O O O O O O O O O O O O O O O O O O O O O O O -12.045 2.00 681 A 4.79 3.85 3.63 3.55 3.30 2.75 2.56 2.56 2.46 2.45 2.21 1.99 1.88 1.85 1.73 1.56 1.44 1.41 1.41 1.39 1.36 1.35 1.32 1.28 1.21 1.16 1.12 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:z P:z P:x P:z P:x P:x P:x P:y P:x P:z P:x P:x P:x P:z P:y P:y P:x P:y P:y P:z P:y P:z P:y P:x P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 34 36 32 22 24 39 41 30 27 18 36 29 23 20 21 26 19 24 31 28 30 20 39 22 25 34 32 29 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -12.038 2.00 682 A 3.83 3.72 3.54 3.53 3.35 3.21 3.12 3.09 3.07 2.97 2.62 2.18 1.89 1.85 1.76 1.65 1.48 1.38 1.36 1.35 1.33 1.32 1.29 1.11 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:y P:y P:x P:z P:y P:z P:y P:x P:y P:z P:x P:y P:y P:y P:x P:z P:z P:x P:x P:y P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 33 31 26 21 19 40 29 33 27 18 41 31 28 19 20 34 28 38 24 39 21 39 35 20 44 O O O O O O O O O O O O O O O O O O O O O O O O O -11.992 2.00 683 A 5.08 3.72 3.68 3.27 3.27 3.22 3.14 3.04 2.94 2.75 2.69 2.13 2.01 1.93 1.68 1.61 1.58 1.57 1.53 1.50 1.46 1.31 1.22 1.22 1.15 1.09 1.09 1.07 1.07 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:x P:y S S P:x P:y S P:y S P:x P:y P:y P:y P:x P:y P:x P:x P:x S P:y S P:y S S S P:y P:z S -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 88 84 175 80 73 174 167 85 82 170 81 163 55 86 88 84 77 85 78 86 74 144 76 157 79 155 141 142 83 88 147 C C H C C H H C C H C H N C C C C C C C C H C H C H H H C C H -11.978 2.00 684 A 6.21 4.37 3.83 3.78 3.65 2.68 2.63 2.62 2.60 2.18 2.16 2.07 1.70 1.66 1.56 1.43 1.36 1.33 1.32 1.31 1.21 1.20 1.20 1.16 1.03 1.03 1.00 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z S S S P:z P:y S S P:z P:z P:y P:z P:z P:z P:z P:x P:y P:x S P:z P:z S S S S P:x -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 72 68 69 139 138 131 70 60 134 127 54 72 64 57 68 64 61 65 66 57 111 65 62 108 119 121 106 66 C C C H H H C C H H N C C C C C C C C C H C C H H H H C -11.950 2.00 685 A 5.41 5.15 3.93 3.85 3.36 3.33 3.14 2.80 2.40 2.34 2.30 2.18 2.16 2.11 2.11 1.97 1.94 1.80 1.57 1.42 1.37 1.30 1.18 1.15 1.13 1.09 1.08 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x S S S P:y P:y S S P:y P:y P:y P:y P:z P:z P:x P:x S S S S P:x S P:z P:z S P:x S -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -7.353 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 104 101 100 211 210 203 104 89 199 206 97 96 98 100 102 89 92 56 183 177 179 178 93 193 97 95 201 94 195 C C C H H H C C H H C C C C C C C N H H H H C H C C H C H -11.927 2.00 686 A 3.56 3.05 2.82 2.68 2.64 2.49 2.47 2.38 2.26 2.08 2.07 2.00 1.99 1.98 1.97 1.93 1.90 1.82 1.71 1.55 1.31 1.24 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:x P:y P:y P:x P:x P:z P:y P:x P:z P:x P:x P:x P:x P:z P:y P:z P:y P:z P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 46 47 49 52 48 45 45 53 52 42 42 53 44 43 50 51 51 44 50 43 48 47 37 O O O O O O O O O O O O O O O O O O O O O O O -11.843 2.00 687 A 3.53 3.32 2.82 2.72 2.67 2.43 2.24 2.18 1.94 1.74 1.66 1.63 1.62 1.54 1.52 1.48 1.46 1.41 1.40 1.35 1.25 1.24 1.21 1.05 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 P:z P:z S P:x P:x P:z S P:y P:y S S S P:y P:y P:z P:y P:z P:y P:x D:xy P:x P:z S P:z P:x S -5.048 -5.048 -6.581 -9.955 -9.955 -9.955 -6.581 -9.955 -5.048 -6.581 -6.581 -6.581 -5.048 -9.955 -5.048 -5.048 -5.048 -5.048 -9.955 -4.382 -5.048 -9.955 -6.581 -9.955 -5.048 -6.581 0.67 0.67 1.00 1.33 1.33 1.33 1.00 1.33 0.67 1.00 1.00 1.00 0.67 1.33 0.67 0.67 0.67 0.67 1.33 0.80 0.67 1.33 1.00 1.33 0.67 1.00 74 86 169 48 46 52 141 45 73 143 170 165 85 48 82 86 85 78 23 6 73 43 144 46 82 160 C C H O O O H O C H H H C O C C C C O W C O H O C H -11.833 2.00 688 A 8.77 7.03 2.57 2.42 2.37 2.28 2.22 2.22 2.17 1.91 1.73 1.47 1.46 1.44 1.36 1.31 1.30 1.14 1.10 1.06 1 1 1 1 1 1 3 1 1 3 1 3 1 1 1 1 1 3 1 1 P:y P:y P:z P:y P:y P:z D:xy P:z P:z D:yz P:y D:xy P:x P:z P:y P:y P:x D:yz P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 52 50 46 51 29 42 12 44 45 12 53 10 42 43 27 39 43 10 28 26 O O O O O O W O O W O W O O O O O W O O -11.820 2.00 689 A 4.49 3.80 3.00 2.27 2.22 1.87 1.80 1.66 1.58 1.48 1.40 1.35 1.33 1.26 1.21 1.17 1.09 1.07 1.03 1.01 1 1 1 1 1 1 3 1 1 1 1 1 1 1 3 1 1 1 1 1 P:x P:z P:x P:x P:z P:x D:xz P:x P:y P:z P:x P:x P:z P:z D:yz P:z P:x P:y P:z P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 47 44 49 46 42 48 7 24 47 21 25 52 51 50 4 48 35 42 31 34 O O O O O O W O O O O O O O W O O O O O -11.800 2.00 690 A 3.08 2.88 2.88 2.88 2.12 2.08 2.03 2.01 1.90 1.79 1.49 1.45 1.33 1.21 1.20 1.19 1.19 1.16 1.13 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:z S P:y P:y S P:z P:y P:y S S S P:x P:z P:x P:y P:y S -5.048 -9.955 -5.048 -5.048 -6.581 -9.955 -9.955 -6.581 -9.955 -5.048 -9.955 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -9.955 -6.581 0.67 1.33 0.67 0.67 1.00 1.33 1.33 1.00 1.33 0.67 1.33 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.33 1.00 70 44 58 57 105 51 43 133 47 69 49 129 107 134 66 66 62 71 45 135 C O C C H O O H O C O H H H C C C C O H -11.797 2.00 691 A 3.01 2.88 2.86 2.68 2.40 2.39 2.12 2.06 1.99 1.85 1.69 1.51 1.36 1.35 1.31 1.25 1.21 1.18 1.15 1.11 1.07 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 3 3 1 1 1 1 P:x P:x P:x P:x P:x P:x P:z P:x P:z P:z S D:z2 P:z P:z P:z P:x S D:xz D:z2 P:x P:x S S -9.955 -9.955 -5.048 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -4.382 -5.048 -9.955 -9.955 -9.955 -6.581 -4.382 -4.382 -5.048 -9.955 -6.581 -6.581 1.33 1.33 0.67 1.33 0.67 1.33 1.33 1.33 1.33 1.33 1.00 0.80 0.67 1.33 1.33 1.33 1.00 0.80 0.80 0.67 1.33 1.00 1.00 42 44 58 47 70 49 50 50 49 45 133 10 57 52 43 52 107 9 12 66 43 108 105 O O C O C O O O O O H W C O O O H W W C O H H -11.784 2.00 692 A 5.32 4.31 4.10 4.09 4.09 2.89 2.64 2.26 2.00 1.69 1.57 1.49 1.31 1.30 1.19 1.15 1.10 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 3 3 P:z P:y P:z P:x P:x P:x P:x P:y D:z2 P:z P:y P:z P:x P:z P:z D:z2 D:x2-y2 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 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1.94 1.93 1.73 1.68 1.66 1.58 1.54 1.41 1.36 1.30 1.19 1.06 1.03 1.01 1 1 1 1 1 3 1 1 1 3 1 1 1 1 1 1 3 1 1 3 3 3 1 P:z P:z P:z P:x P:x D:z2 P:y P:y P:x D:z2 P:y P:z P:y P:z P:y P:z D:x2-y2 P:y P:x D:yz D:yz D:z2 P:y -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 0.80 1.33 53 47 49 51 53 13 42 46 45 11 48 52 47 51 44 50 4 43 44 9 7 7 38 O O O O O W O O O W O O O O O O W O O W W W O -11.755 2.00 695 A 4.82 4.14 4.07 3.77 2.84 1.71 1.68 1.63 1.45 1.42 1.29 1.15 1.14 1.12 1.10 1.10 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 3 3 1 1 3 3 P:x P:y P:y P:x P:z P:x P:x P:y P:y P:z P:x P:z D:yz D:x2-y2 S P:y D:yz D:yz -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -4.382 -4.382 -6.581 -5.048 -4.382 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 0.80 0.80 1.00 0.67 0.80 0.80 53 46 48 44 43 51 42 45 51 45 102 44 13 4 205 90 3 6 O O O O O O O O O O C O W W H C W W -11.746 2.00 696 A 6.74 4.50 2.90 2.82 2.77 2.71 2.20 2.09 2.01 2.00 1.83 1.47 1.44 1.42 1.39 1.23 1.09 1.08 1.04 1 1 1 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y D:x2-y2 D:x2-y2 P:x P:x P:x P:y P:z P:x P:z P:y P:x P:x P:x P:z P:z P:z -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 45 43 49 5 3 51 46 47 48 50 48 52 47 53 43 49 49 30 32 O O O W W O O O O O O O O O O O O O O -11.736 2.00 697 A 2.16 2.15 1.96 1.90 1.90 1.88 1.81 1.80 1.64 1.64 1.50 1.47 1.32 1.28 1.28 1.26 1.24 1.19 1.15 1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:x P:y P:z P:x P:z P:y P:z S P:z P:y S S S S P:y P:z P:x P:z P:y -6.581 -9.955 -5.048 -5.048 -5.048 -5.048 -9.955 -9.955 -9.955 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -9.955 -5.048 -9.955 -9.955 1.00 1.33 0.67 0.67 0.67 0.67 1.33 1.33 1.33 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.33 0.67 1.33 1.33 205 51 98 102 89 102 53 49 48 177 101 71 179 201 206 135 90 45 90 43 42 H O C C C C O O O H C C H H H H C O C O O -11.698 2.00 698 A 3.57 3.40 3.39 2.97 2.90 2.49 2.49 2.48 2.27 2.10 2.08 2.05 1.76 1.72 1.64 1.53 1.19 1.18 1.17 1.14 1.14 1.08 1.07 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:y P:y S P:z S P:x S P:y P:y P:y P:y P:x P:y S P:y P:x P:y S P:z S P:z S -9.955 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -7.353 -6.581 -5.048 -9.955 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 1.33 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.33 0.67 1.00 0.67 1.00 0.67 1.00 43 176 87 88 171 88 146 75 144 85 76 79 83 74 55 175 84 50 74 165 83 164 84 156 O H C C H C H C H C C C C C N H C O C H C H C H -11.674 2.00 699 A 2.99 2.57 2.42 2.17 1.96 1.95 1.87 1.83 1.75 1.64 1.49 1.45 1.40 1.31 1.26 1.18 1.11 1.08 1.07 1.07 1.05 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:y S P:y S S P:y P:z S P:z P:y P:y S P:y P:z P:y P:z P:x P:y P:z P:z S -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -9.955 -6.581 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.33 1.00 72 140 71 135 60 110 108 67 72 139 104 58 68 112 54 60 90 92 102 63 59 51 212 C H C H C H H C C H C C C H N C C C C C C O H -11.659 2.00 700 A 4.37 2.99 2.68 2.67 2.35 2.18 2.07 2.00 1.96 1.83 1.68 1.65 1.43 1.23 1.23 1.17 1.16 1.14 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S P:z P:z S P:z P:z S P:x P:z P:y P:z S P:x S P:y P:z P:y -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -9.955 -5.048 -6.581 -9.955 -5.048 -5.048 -7.353 -6.581 -9.955 -6.581 -5.048 -5.048 -5.048 0.67 1.00 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-5.048 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 0.80 0.80 0.67 48 49 46 47 48 47 46 49 59 9 8 71 O O O O O O O O C W W C -11.563 2.00 703 A 4.62 4.07 3.32 2.79 2.72 2.47 1.77 1.75 1.74 1.68 1.29 1.25 1.24 1.20 1.15 1.13 1.01 1.00 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 P:x P:y P:x P:y P:x P:y P:x P:z P:y P:x S P:z P:x P:z P:z P:y D:xy S P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -5.048 -9.955 -5.048 -4.382 -6.581 -5.048 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 0.67 1.33 0.67 0.80 1.00 0.67 44 44 45 43 43 45 50 47 42 53 146 50 42 79 42 86 4 168 75 O O O O O O O O O O H O O C O C W H C -11.543 2.00 704 A 3.40 3.34 3.30 3.28 3.06 2.78 2.48 2.45 2.39 2.32 2.21 2.12 2.04 1.98 1.96 1.86 1.74 1.70 1.56 1.55 1.48 1.39 1.36 1.35 1.33 1.25 1.14 1.13 1.10 1.05 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y S S P:y P:z P:x P:y S P:x P:z P:y S P:x P:z P:z P:x P:x P:y P:z P:x P:y P:z P:z P:x P:x S P:y S P:y S -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -9.955 -5.048 -6.581 -9.955 -9.955 -5.048 -9.955 -5.048 -5.048 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -6.581 -5.048 -6.581 -5.048 -6.581 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.33 0.67 1.00 1.33 1.33 0.67 1.33 0.67 0.67 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.00 0.67 1.00 0.67 1.00 87 79 86 146 168 78 75 83 74 153 79 53 83 172 50 51 88 53 82 79 50 44 43 52 87 52 51 173 75 175 76 144 C C C H H C C C C H C O C H O O C O C C O O O O C O O H C H C H -11.533 2.00 705 A 4.05 3.73 3.39 3.31 3.01 2.95 2.93 2.91 2.59 2.42 2.17 2.17 2.12 2.04 1.84 1.81 1.70 1.66 1.55 1.53 1.52 1.32 1.32 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x S P:z P:z P:y P:z S P:y P:y P:y S S P:y P:z P:x P:y P:x P:y P:z P:y P:x P:x P:x -5.048 -5.048 -6.581 -5.048 -5.048 -9.955 -9.955 -6.581 -5.048 -5.048 -9.955 -6.581 -6.581 -5.048 -9.955 -5.048 -9.955 -9.955 -9.955 -5.048 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2.05 1.97 1.92 1.78 1.66 1.55 1.52 1.51 1.50 1.41 1.28 1.20 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 3 1 P:y P:x P:z P:x P:z P:z P:x P:z P:z P:y P:x S P:y P:y P:y D:xz P:y P:z D:z2 P:y -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -6.581 -5.048 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -5.048 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 0.67 1.33 1.33 1.00 0.67 1.33 1.33 0.80 1.33 1.33 0.80 0.67 42 43 48 45 95 51 53 46 103 35 40 204 99 44 46 2 51 47 8 91 O O O O C O O O C O O H C O O W O O W C -11.465 2.00 708 A 6.37 4.85 4.05 3.90 3.60 3.43 3.28 2.93 2.85 2.76 2.72 2.62 2.23 2.14 2.06 1.84 1.83 1.71 1.71 1.63 1.54 1.51 1.42 1.28 1.23 1.17 1.12 1.10 1.09 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 1 3 3 3 1 3 1 3 1 3 P:z P:z P:y P:z P:y P:x P:z P:x P:z P:x P:x P:x P:x P:y P:z P:y P:y D:xz D:xz D:yz P:y D:z2 D:xy D:yz P:y D:yz P:x D:z2 P:z D:z2 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 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1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 44 95 103 49 99 42 182 52 208 91 47 189 47 4 53 4 35 41 40 31 41 204 34 50 46 34 O C C O C O H O H C O H O W O W O O O O O H O O O O -11.350 2.00 711 A 1.69 1.63 1.60 1.54 1.51 1.48 1.48 1.44 1.37 1.30 1.30 1.29 1.14 1.13 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:y P:x P:z P:y S P:z P:z P:z P:y P:y P:x P:z P:y -5.048 -5.048 -5.048 -9.955 -9.955 -5.048 -9.955 -6.581 -9.955 -5.048 -9.955 -9.955 -5.048 -5.048 -9.955 -9.955 0.67 0.67 0.67 1.33 1.33 0.67 1.33 1.00 1.33 0.67 1.33 1.33 0.67 0.67 1.33 1.33 79 75 77 46 51 87 34 172 25 81 23 24 86 85 35 48 C C C O O C O H O C O O C C O O -11.338 2.00 712 A 1.76 1.71 1.68 1.59 1.58 1.50 1.47 1.46 1.46 1.44 1.40 1.37 1.28 1.22 1.21 1.18 1.12 1.12 1.08 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:z P:y P:z P:y S P:y P:z P:x P:x P:x P:z P:x P:z P:z P:z P:z P:y P:x -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -5.048 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 0.67 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 71 19 21 20 31 33 32 136 18 30 63 59 21 46 18 50 53 51 39 44 19 C O O O O O O H O O C C O O O O O O O O O -11.315 2.00 713 A 4.06 3.74 3.66 3.40 2.87 2.67 2.53 2.42 1.99 1.92 1.61 1.52 1.40 1.35 1.17 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z S P:y P:y S P:y P:x P:z P:x S P:x P:y S S -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 87 75 79 172 86 78 168 74 82 81 85 165 77 85 144 146 C C C H C C H C C C C H C C H H -11.295 2.00 714 A 3.92 3.64 2.97 2.97 2.87 2.86 2.64 2.59 2.58 2.44 2.13 1.78 1.51 1.15 1.13 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x S P:x P:y P:y S P:y P:x P:x P:y P:z S S S P:z -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 70 71 132 63 62 58 136 69 59 65 61 66 129 105 108 57 C C H C C C H C C C C C H H H C -11.270 2.00 715 A 4.05 3.14 3.06 2.91 2.81 2.64 2.50 2.41 2.39 2.24 2.09 2.07 2.06 1.69 1.69 1.68 1.65 1.50 1.48 1.35 1.35 1.24 1.18 1.09 1.05 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:x P:y S P:y P:z P:y P:y P:y P:x S P:y S P:x S P:z P:z P:y S S P:y S P:x S P:z -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 93 204 101 102 208 101 91 103 97 94 95 201 90 185 103 177 89 98 93 182 186 95 203 97 209 97 C H C C H C C C C C C H C H C H C C C H H C H C H C -11.177 2.00 716 A 3.68 3.58 3.37 3.33 2.41 2.27 2.17 1.98 1.84 1.69 1.65 1.60 1.60 1.58 1.57 1.52 1.51 1.46 1.36 1.31 1.27 1.24 1.22 1.16 1.13 1.11 1.10 1.07 1.05 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:z S S S P:z P:y P:z S S P:z S S P:z P:y P:y P:z S P:z S P:y P:x P:x S P:y P:x P:y P:y -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -9.955 -7.353 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -9.955 -5.048 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.33 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.33 0.67 85 77 88 80 87 172 142 167 81 86 79 149 175 75 148 156 84 73 46 55 155 88 176 84 83 73 174 74 82 14 76 C C C C C H H H C C C H H C H H C C O N H C H C C C H C C O C -11.145 2.00 717 A 3.75 3.59 3.50 3.49 3.19 3.01 2.86 2.57 2.55 2.45 2.27 2.01 1.95 1.92 1.76 1.60 1.42 1.37 1.32 1.27 1.26 1.25 1.19 1.19 1.08 1.07 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:z P:x P:z S P:y S P:y S P:x S P:y S P:x S P:x S S P:x S S P:x P:y P:x P:x P:z -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 65 69 72 64 68 61 106 61 131 57 136 71 113 69 139 58 114 60 120 112 72 119 140 70 70 62 63 66 C C C C C C H C H C H C H C H C H C H H C H H C C C C C -11.139 2.00 718 A 3.75 3.70 3.20 3.05 3.01 2.99 2.14 1.78 1.53 1.44 1.36 1.31 1.22 1.17 1.13 1.07 1.05 1.04 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:x P:z P:z P:x P:x P:x P:y P:y P:x P:z D:x2-y2 P:x P:x P:y P:z P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 11.981 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.33 0.67 1.33 1.33 1.33 1.33 48 46 14 17 49 47 51 52 16 49 47 15 48 1 42 85 14 46 40 34 O O O O O O O O O O O O O P O C O O O O -11.134 2.00 719 A 2.78 2.60 2.36 1.88 1.78 1.71 1.68 1.57 1.54 1.34 1.33 1.28 1.22 1.19 1.19 1.12 1.11 1.10 1.10 1.08 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:y P:y P:z P:y P:z P:x P:x P:x P:x P:y P:y P:x P:z P:z P:z S P:x S -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -5.048 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -6.581 -5.048 -6.581 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 0.67 1.33 1.33 0.67 1.33 1.33 1.33 1.00 0.67 1.00 17 45 42 45 44 15 43 14 43 44 93 104 42 16 101 50 51 49 178 96 203 O O O O O O O O O O C C O O C O O O H C H -11.114 2.00 720 A 2.59 2.53 2.50 2.35 2.26 2.04 1.88 1.81 1.74 1.71 1.61 1.51 1.43 1.29 1.22 1.20 1.18 1.16 1.07 1.04 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y S P:z P:z P:y P:x P:x P:y P:y P:y P:x S P:z P:z P:z S P:z S P:y P:y P:y -5.048 -5.048 -6.581 -9.955 -9.955 -5.048 -5.048 -9.955 -5.048 -5.048 -9.955 -9.955 -6.581 -5.048 -7.353 -5.048 -6.581 -9.955 -6.581 -9.955 -9.955 -5.048 0.67 0.67 1.00 1.33 1.33 0.67 0.67 1.33 0.67 0.67 1.33 1.33 1.00 0.67 1.00 0.67 1.00 1.33 1.00 1.33 1.33 0.67 104 102 208 14 52 90 96 52 94 100 44 44 178 91 56 103 211 53 204 16 15 89 C C H O O C C O C C O O H C N C H O H O O C -11.059 2.00 721 A 5.93 5.11 4.53 4.25 4.10 3.70 2.78 2.69 2.46 2.23 2.21 1.85 1.44 1.44 1.41 1.41 1.40 1.34 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:x P:x P:x P:x P:z P:x P:y P:x P:x P:y P:y P:x P:x P:y P:x P:x P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 15 50 47 43 16 53 45 50 47 47 44 52 43 45 14 17 17 49 42 16 O O O O O O O O O O O O O O O O O O O O -11.025 2.00 722 A 6.09 5.10 4.78 4.39 4.22 4.19 3.93 3.67 3.58 3.27 2.92 2.73 2.63 2.47 2.47 2.43 2.01 1.71 1.55 1.51 1.39 1.24 1.23 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:y P:z P:x P:z P:z P:z P:x P:x P:z P:x D:xy P:z P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 11.981 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.33 1.33 1.33 51 17 49 16 15 53 14 48 47 46 46 52 53 50 42 45 51 43 44 42 1 43 48 43 O O O O O O O O O O O O O O O O O O O O P O O O -11.018 2.00 723 A 5.93 4.20 4.19 3.97 3.94 3.83 3.68 3.33 3.07 2.82 2.45 2.22 2.16 2.04 1.97 1.96 1.41 1.40 1.30 1.22 1.10 1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:y P:y P:y P:y P:x P:y P:z P:y P:z P:x D:xz -9.955 -9.955 -9.955 -9.955 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48 51 41 46 30 25 19 45 36 42 O O O O O O O O O O O O O O O O O O O O O O O O O -10.976 2.00 725 A 5.45 4.48 3.72 3.71 3.36 3.18 3.02 2.95 2.94 2.65 2.61 2.46 2.45 2.25 2.02 1.99 1.59 1.58 1.57 1.57 1.43 1.39 1.31 1.21 1.17 1.14 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:x P:y P:x P:z P:x P:x P:x P:y P:z P:z P:y P:x P:y P:y P:z P:z P:z P:z P:x P:x P:z P:z P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 50 37 43 30 23 39 37 31 20 29 20 29 39 49 38 30 52 34 46 43 23 46 48 40 45 36 48 O O O O O O O O O O O O O O O O O O O O O O O O O O O -10.958 2.00 726 A 4.84 4.03 3.96 3.25 2.92 2.74 2.64 2.63 2.55 2.20 2.11 1.94 1.84 1.84 1.67 1.65 1.58 1.57 1.48 1.39 1.26 1.22 1.19 1.17 1.15 1.14 1.08 1.08 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:z P:x P:y P:z P:z P:z P:z P:y P:x P:z P:x P:x P:z P:z P:z P:y P:y P:z P:x P:y P:x P:z P:z P:x P:z P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 31 41 49 34 47 32 24 35 38 27 21 21 36 50 27 43 22 50 37 18 44 28 34 43 53 28 18 37 44 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -10.927 2.00 727 A 2.79 2.67 2.49 2.18 1.90 1.81 1.79 1.58 1.56 1.56 1.52 1.51 1.38 1.37 1.30 1.29 1.23 1.21 1.11 1.09 1.07 1.03 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x S P:z P:z S P:x P:x S S P:y P:x P:x S P:x P:x P:z P:y P:y S P:z S P:y -5.048 -5.048 -7.353 -6.581 -9.955 -9.955 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -9.955 -6.581 -5.048 -9.955 -9.955 -9.955 -5.048 -6.581 -9.955 -6.581 -9.955 0.67 0.67 1.00 1.00 1.33 1.33 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.33 1.00 0.67 1.33 1.33 1.33 0.67 1.00 1.33 1.00 1.33 76 88 55 148 45 36 156 80 74 176 144 87 86 38 154 85 18 22 18 80 174 38 173 32 C C N H O O H C C H H C C O H C O O O C H O H O -10.915 2.00 728 A 5.28 3.90 3.30 2.79 2.61 2.55 2.51 2.22 2.01 1.98 1.89 1.75 1.73 1.72 1.50 1.46 1.39 1.33 1.32 1.32 1.30 1.26 1.23 1.22 1.21 1.21 1.16 1.14 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S P:x P:y P:x P:x S P:y P:z P:z P:z P:y S P:z S P:y P:y S S P:y S P:y P:z P:z P:y P:y P:x S -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -7.353 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -7.353 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -7.353 -5.048 -5.048 -5.048 -5.048 -6.581 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 92 180 184 96 98 104 56 183 90 102 90 92 100 192 104 207 56 103 212 210 94 191 102 56 96 101 91 98 182 C H H C C C N H C C C C C H C H N C H H C H C N C C C C H -10.903 2.00 729 A 2.64 2.51 2.50 2.08 2.02 2.00 1.67 1.60 1.57 1.55 1.49 1.47 1.44 1.37 1.34 1.33 1.31 1.26 1.22 1.13 1.10 1.09 1.07 1.07 1.05 1.05 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:x P:x P:z S P:x S P:z P:x P:z P:x P:z P:x P:z P:z P:y S S P:x P:z S P:y P:z P:y P:z P:z -5.048 -5.048 -9.955 -9.955 -9.955 -5.048 -6.581 -9.955 -6.581 -9.955 -9.955 -7.353 -9.955 -9.955 -5.048 -9.955 -9.955 -7.353 -6.581 -6.581 -9.955 -9.955 -6.581 -5.048 -9.955 -9.955 -9.955 -5.048 0.67 0.67 1.33 1.33 1.33 0.67 1.00 1.33 1.00 1.33 1.33 1.00 1.33 1.33 0.67 1.33 1.33 1.00 1.00 1.00 1.33 1.33 1.00 0.67 1.33 1.33 1.33 0.67 60 72 47 32 41 64 112 45 108 24 38 54 31 34 68 52 22 54 120 140 27 36 111 66 42 53 49 58 C C O O O C H O H O O N O O C O O N H H O O H C O O O C -10.881 2.00 730 A 2.09 1.98 1.76 1.69 1.65 1.56 1.54 1.48 1.40 1.38 1.36 1.33 1.32 1.32 1.30 1.27 1.25 1.25 1.23 1.19 1.16 1.13 1.10 1.07 1.06 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:y P:y P:x P:z P:z P:x P:z P:y P:x P:x P:y P:z P:x P:z P:x P:z P:z P:z P:x P:z P:y P:z P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 1.33 0.67 1.33 25 35 53 32 23 33 36 28 40 72 37 20 18 43 38 30 22 19 48 60 26 39 40 19 46 64 29 O O O O O O O O O C O O O O O O O O O C O O O O O C O -10.846 2.00 731 A 4.58 4.41 3.54 2.97 2.95 2.74 2.65 2.45 1.92 1.92 1.71 1.63 1.52 1.51 1.44 1.40 1.31 1.24 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:x S S P:x P:z S S P:z P:y P:z S S P:z P:x P:z P:y P:x -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 59 109 62 118 115 70 71 133 107 63 62 78 137 132 70 58 86 58 63 C H C H H C C H H C C C H H C C C C C -10.832 2.00 732 A 5.38 4.30 3.31 3.14 3.07 2.98 2.71 2.68 2.66 2.37 1.90 1.82 1.77 1.65 1.55 1.51 1.40 1.25 1.18 1.16 1.16 1.15 1.14 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:x S S S S P:z S S P:x P:z S S P:x S P:z P:x S P:x P:y S S -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 78 86 74 75 151 145 109 169 59 143 118 87 71 154 168 62 115 63 70 132 83 62 133 137 C C C C H H H H C H H C C H H C H C C H C C H H -10.801 2.00 733 A 2.37 1.87 1.83 1.80 1.68 1.62 1.56 1.53 1.52 1.42 1.36 1.31 1.31 1.30 1.23 1.22 1.21 1.20 1.17 1.14 1.08 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:x P:z P:y P:y P:z P:x S P:y P:z P:x P:x P:z P:y P:x P:y P:x P:z P:x S P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -6.581 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 1.33 0.67 1.00 1.33 41 30 31 36 33 39 40 32 37 181 38 21 34 44 78 26 26 19 35 25 94 145 29 O O O O O O O O O H O O O O C O O O O O C H O -10.749 2.00 734 A 4.89 3.94 3.71 3.48 3.22 3.15 3.02 2.68 2.45 2.43 2.36 2.33 2.18 1.99 1.99 1.95 1.93 1.75 1.48 1.23 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S P:x S S P:z P:x P:z S P:z S S P:x P:z P:x P:z P:x P:y P:x P:z -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -9.955 -5.048 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.33 0.67 181 94 190 91 205 187 102 102 90 179 94 204 209 90 103 103 91 95 99 35 95 H C H C H H C C C H C H H C C C C C C O C -10.604 2.00 735 A 5.89 5.59 4.87 4.12 4.03 3.44 3.43 2.99 2.97 2.93 2.88 2.63 2.54 2.53 2.51 2.49 2.35 2.32 1.90 1.89 1.51 1.23 1.16 1.13 1.11 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x S S S S P:z P:x P:x P:z P:z S P:y P:x P:z S P:z P:y S S S P:x S P:x P:z S -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -7.353 -6.581 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 74 87 173 143 169 145 86 83 75 79 78 154 86 73 75 151 87 79 170 141 149 77 172 85 55 167 C C H H H H C C C C C H C C C H C C H H H C H C N H -10.600 2.00 736 A 6.76 6.03 5.20 4.98 4.92 4.58 3.64 3.43 3.08 2.71 2.41 2.33 2.18 1.96 1.91 1.86 1.80 1.78 1.74 1.58 1.51 1.47 1.45 1.18 1.17 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:z S S P:x S P:x S P:z S S P:z P:z S S P:z P:z P:x P:z P:x P:y S S P:x -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -7.353 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 70 58 107 71 133 137 63 115 62 109 57 105 118 59 63 134 113 61 67 71 69 59 58 136 131 54 C C H C H H C H C H C H H C C H H C C C C C C H H N -10.558 2.00 737 A 2.14 2.00 1.99 1.93 1.75 1.72 1.69 1.68 1.60 1.50 1.46 1.46 1.42 1.40 1.37 1.33 1.30 1.24 1.24 1.24 1.23 1.22 1.17 1.16 1.11 1.10 1.10 1.09 1.08 1.06 1.06 1.06 1.05 1.05 1.04 1.04 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:y P:x P:x P:x P:z P:x P:y P:z P:x P:z P:y P:x P:x P:y P:y P:x S P:x P:x S P:y P:z P:x P:x S P:y P:x S P:z P:y P:z P:z P:x P:z P:y -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -6.581 -5.048 -9.955 -6.581 -9.955 -9.955 -5.048 -9.955 -6.581 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 1.00 0.67 1.33 1.00 1.33 1.33 0.67 1.33 1.00 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 19 28 35 34 103 25 24 20 23 32 37 39 39 27 91 33 29 36 22 209 90 38 181 31 18 95 49 190 26 41 179 38 30 40 29 30 21 33 O O O O C O O O O O O O O O C O O O O H C O H O O C O H O O H O O O O O O O -10.545 2.00 738 A 4.37 3.97 3.56 3.30 3.10 2.94 2.78 2.65 2.38 2.30 2.19 1.93 1.93 1.88 1.87 1.42 1.41 1.37 1.35 1.31 1.24 1.20 1.16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S S P:x P:x S P:y S S P:z S S S P:x P:z P:x S S P:x P:y P:z P:z -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -7.353 -5.048 -5.048 -5.048 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 90 103 209 179 91 95 205 102 177 181 93 190 187 185 89 94 102 203 206 56 95 103 101 C C H H C C H C H H C H H H C C C H H N C C C -10.472 2.00 739 A 3.58 3.12 2.90 2.79 2.46 2.34 2.19 2.15 2.03 1.86 1.80 1.80 1.76 1.75 1.71 1.65 1.63 1.61 1.52 1.48 1.41 1.36 1.33 1.31 1.29 1.27 1.25 1.20 1.13 1.11 1.08 1.07 1.02 1 1 1 1 1 1 1 1 1 1 3 1 1 3 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 P:y P:y P:z P:y P:x P:x P:x P:z P:z P:z D:x2-y2 P:x P:y D:x2-y2 P:x P:z D:z2 P:x P:z P:y P:x P:y P:y P:y P:y P:x P:x P:z P:z P:z D:xz D:z2 D:z2 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 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1.33 1.00 25 37 23 7 9 31 35 25 29 23 39 21 41 35 33 77 3 38 18 19 26 27 25 150 O O O W W O O O O O O O O O O C W O O O O O O H -10.460 2.00 741 A 3.94 3.44 3.13 2.98 2.95 2.94 2.84 2.72 2.59 2.55 2.40 2.39 2.34 2.15 2.03 1.63 1.49 1.46 1.45 1.45 1.43 1.34 1.27 1.26 1.23 1.22 1.17 1.16 1.16 1.13 1.11 1.08 1.05 1.05 1 1 1 1 1 3 1 1 1 1 3 1 1 1 1 1 1 3 1 1 1 1 1 1 3 1 1 1 1 1 3 1 3 1 P:z P:y P:x P:x P:x D:z2 P:y P:y P:z P:x D:z2 P:x P:x P:y P:z P:x P:y D:x2-y2 P:y P:x P:x P:z P:z P:z D:xy P:x P:y P:x P:z P:x D:x2-y2 P:y D:xy P:x -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 20 32 30 20 18 4 36 18 41 39 2 27 29 27 34 28 22 11 24 32 26 30 29 18 2 19 30 38 40 22 13 20 4 21 O O O O O W O O O O W O O O O O O W O O O O O O W O O O O O W O W O -10.443 2.00 742 A 3.90 2.65 2.54 2.04 1.99 1.97 1.83 1.77 1.74 1.62 1.57 1.56 1.51 1.45 1.32 1.26 1.24 1.17 1.16 1.16 1.13 1.13 1.09 1.08 1.07 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S P:z P:y S S S S P:y S S S P:x S P:y P:y P:y P:z P:z S P:y P:y P:y P:y P:x P:z -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -9.955 -9.955 -9.955 -5.048 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.33 1.33 1.33 0.67 1.00 1.33 1.33 1.33 1.33 1.33 1.33 77 73 150 85 88 167 141 142 171 87 149 147 165 85 155 85 21 24 19 80 148 23 22 20 19 33 37 C C H C C H H H H C H H H C H C O O O C H O O O O O O -10.427 2.00 743 A 6.30 3.43 3.00 2.99 2.88 2.86 2.71 2.70 2.57 2.56 2.23 2.23 2.22 2.15 2.09 1.96 1.73 1.72 1.67 1.59 1.59 1.55 1.48 1.23 1.10 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S P:z P:y S P:z S S P:y S S P:y P:y S S S S S S P:z P:x P:z P:z P:y P:x -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 101 186 183 96 93 207 93 178 191 104 203 201 89 103 184 177 192 212 202 185 92 103 89 90 91 92 C H H C C H C H H C H H C C H H H H H H C C C C C C -10.418 2.00 744 A 3.53 3.44 3.19 2.85 2.84 2.55 2.49 2.49 2.47 2.33 2.28 2.23 2.11 1.55 1.33 1.26 1.20 1.20 1.18 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:z P:y P:y S S S S S P:y S P:y S P:y P:y S P:z S P:y P:y -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 61 114 69 57 71 106 129 105 131 135 61 113 69 111 72 60 119 57 112 64 59 C H C C C H H H H H C H C H C C H C H C C -10.365 2.00 745 A 5.54 4.57 3.68 3.65 3.39 3.31 3.16 3.15 3.06 3.01 3.01 2.89 2.83 2.79 2.54 2.54 2.54 2.41 2.00 1.84 1.77 1.71 1.60 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y S S P:y S S S P:z S S P:y S P:z S S S S P:y P:z P:x P:x -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -9.955 -5.048 -5.048 -5.048 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.33 0.67 0.67 0.67 85 77 80 88 155 149 73 165 147 176 80 156 150 76 175 76 142 141 167 148 15 88 73 77 C C C C H H C H H H C H H C H C H H H H O C C C -10.349 2.00 746 A 3.94 3.47 3.27 2.72 2.60 2.39 2.31 2.27 2.26 2.25 2.23 2.04 1.96 1.80 1.74 1.73 1.67 1.55 1.44 1.39 1.34 1.34 1.21 1.17 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y S P:z P:z S S S S S P:y S S S P:y S P:z S P:z P:z S P:x S P:z -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -9.955 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.33 64 72 60 119 57 61 113 140 129 111 120 61 139 114 105 69 106 93 112 89 69 131 69 201 17 C C C H C C H H H H H C H H H C H C H C C H C H O -10.337 2.00 747 A 4.19 3.91 3.45 3.03 2.93 2.73 2.58 2.37 2.17 2.17 2.14 2.14 2.07 2.04 1.90 1.82 1.71 1.66 1.64 1.63 1.57 1.47 1.47 1.37 1.36 1.22 1.22 1.19 1.16 1.12 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:z S S S S S S S S S P:z P:y P:y P:y P:z P:x S P:z P:x S S P:y S S P:y S S S P:z -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 93 89 101 96 201 191 185 212 183 178 177 186 192 104 64 72 60 92 92 211 101 96 203 119 104 111 184 97 140 120 139 57 C C C C H H H H H H H H H C C C C C C H C C H H C H H C H H H C -10.298 2.00 748 A 9.85 7.49 6.61 4.95 4.52 4.45 4.22 4.14 4.06 3.72 3.54 3.53 3.38 2.73 2.60 1.28 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:z P:z P:z P:y P:z P:y P:y P:z P:z P:y P:y P:y P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 14 16 15 16 52 17 42 53 44 43 50 51 45 17 14 15 46 O O O O O O O O O O O O O O O O O -10.288 2.00 749 A 8.05 7.40 3.79 3.51 3.27 3.03 2.52 2.40 2.40 2.39 2.32 2.24 2.14 2.08 2.06 1.76 1.70 1.59 1.57 1.37 1.26 1.23 1.21 1.18 1.12 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:x P:y P:x P:x P:y P:x P:z P:z P:y P:y P:y P:z P:z P:y P:y S S P:y P:z P:x P:x P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -6.581 -5.048 -5.048 -9.955 -9.955 -5.048 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 0.67 1.33 1.33 1.33 1.33 1.33 1.00 1.00 0.67 0.67 1.33 1.33 0.67 1.33 17 14 15 14 45 46 52 42 48 51 17 85 17 88 49 48 15 47 16 166 174 84 84 34 43 81 44 O O O O O O O O O O O C O C O O O O O H H C C O O C O -10.277 2.00 750 A 9.21 9.08 4.49 3.69 3.34 3.21 3.04 2.95 2.92 2.36 2.26 2.24 2.05 1.88 1.78 1.73 1.72 1.64 1.57 1.49 1.25 1.22 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:z P:x P:z P:y P:z P:x P:x P:y P:x P:z P:z P:z P:y P:x P:z P:x P:y P:y P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 15 16 17 15 53 49 16 47 50 43 17 44 48 16 46 47 51 14 52 49 46 48 14 O O O O O O O O O O O O O O O O O O O O O O O -10.259 2.00 751 A 8.03 5.13 4.55 4.32 3.29 3.21 2.90 2.61 2.32 2.15 2.12 1.99 1.84 1.68 1.67 1.62 1.56 1.47 1.42 1.32 1.28 1.17 1.09 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z S P:y P:y S P:y P:x P:z S P:y P:x S P:y P:y P:z P:x P:x P:y P:x S P:x P:x -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -9.955 -5.048 -5.048 -9.955 -6.581 -5.048 -5.048 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.33 0.67 0.67 1.33 1.00 0.67 0.67 88 84 85 174 80 76 166 84 81 81 156 85 73 148 81 88 77 14 76 87 17 171 85 88 C C C H C C H C C C H C C H C C C O C C O H C C -10.236 2.00 752 A 6.10 5.55 4.97 4.82 4.17 3.32 2.98 2.72 2.58 2.15 2.11 2.03 1.93 1.90 1.88 1.66 1.46 1.43 1.33 1.32 1.29 1.24 1.24 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y S P:y S P:x P:x P:x P:z P:x P:x S P:z P:z S P:z P:x P:y P:y P:y S P:y -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 104 101 97 100 210 96 202 72 100 69 104 104 68 192 92 101 184 97 65 92 89 93 138 103 C C C C H C H C C C C C C H C C H C C C C C H C -10.235 2.00 753 A 9.72 7.68 7.02 4.69 4.36 3.31 2.77 2.08 1.77 1.75 1.62 1.46 1.44 1.40 1.40 1.27 1.23 1.20 1.15 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 P:x P:x P:x P:x S S P:z P:x P:x P:y P:y S P:y P:y P:y P:x S S P:x P:x -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 5.519 -6.581 -6.581 5.519 -5.048 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.00 1.00 1.00 0.00 0.67 72 69 68 65 138 130 60 61 64 104 101 120 97 64 100 68 210 112 72 60 C C C C H H C C C C C H C C C C H H C C -10.054 2.00 754 A 8.32 7.71 6.65 4.08 4.05 4.04 3.92 2.87 2.61 2.51 2.37 2.23 2.21 1.95 1.86 1.77 1.58 1.40 1.39 1.28 1.23 1.11 1.11 1.10 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:z P:x P:x P:z P:x P:x P:y P:z P:z P:y P:z P:z P:y P:z P:y P:x P:z P:y P:x P:x P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 41 39 31 21 24 34 30 23 37 24 41 33 20 27 23 29 32 27 21 20 40 25 27 20 47 O O O O O O O O O O O O O O O O O O O O O O O O O -10.049 2.00 755 A 11.01 5.84 5.30 4.33 3.33 3.25 3.07 3.03 2.80 2.75 2.33 2.19 2.11 1.92 1.90 1.89 1.64 1.57 1.52 1.40 1.20 1.17 1.09 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:x P:z P:z P:z P:x P:y P:x P:y P:z P:x P:y P:z P:z P:x P:x P:z P:x P:z P:y P:x P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 40 38 35 36 33 18 32 25 19 37 26 19 22 22 25 38 34 19 28 18 43 25 26 39 28 O O O O O O O O O O O O O O O O O O O O O O O O O -10.040 2.00 756 A 6.86 5.74 4.53 4.50 4.37 4.34 3.28 3.28 2.60 2.36 2.29 2.22 2.01 1.70 1.61 1.54 1.50 1.35 1.31 1.25 1.16 1.16 1.15 1.11 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:x P:z P:z P:x P:y P:z P:y P:y P:z P:z P:y P:x P:y P:y P:z P:y P:x P:z P:x P:y P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 32 36 37 34 30 31 35 29 33 28 26 28 18 38 22 27 30 27 52 28 21 23 22 39 23 O O O O O O O O O O O O O O O O O O O O O O O O O -9.923 2.00 757 A 5.84 5.02 4.80 4.26 3.81 3.53 2.99 2.95 2.82 2.72 2.64 2.60 2.45 1.80 1.75 1.53 1.48 1.43 1.40 1.38 1.32 1.26 1.13 1.13 1.12 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 P:x P:x P:x S P:x P:x S P:y P:x S S S S S S P:y P:x P:y S S P:x P:z P:x P:z S P:x -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 5.519 -5.048 -5.048 -5.048 -6.581 5.519 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.00 0.67 0.67 0.67 1.00 0.00 86 78 88 170 82 84 152 87 80 175 174 171 163 164 166 79 79 83 176 153 82 77 85 85 165 84 C C C H C C H C C H H H H H H C C C H H C C C C H C -9.920 2.00 758 A 4.11 3.12 3.11 2.85 2.43 2.18 2.17 2.08 1.93 1.93 1.83 1.83 1.77 1.72 1.66 1.64 1.62 1.57 1.54 1.51 1.49 1.18 1.15 1.13 1.10 1.08 1.08 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y P:y P:z P:y P:z P:y P:z P:z P:z P:y P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:y P:y P:x P:z P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 23 30 25 38 33 31 39 19 41 46 26 14 40 15 29 20 40 17 39 48 16 35 32 16 14 40 21 17 42 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -9.911 2.00 759 A 3.59 2.98 2.87 2.37 2.29 2.25 2.21 2.05 1.96 1.93 1.83 1.80 1.80 1.56 1.39 1.35 1.33 1.31 1.30 1.27 1.27 1.23 1.22 1.14 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:y P:z P:z P:z P:x P:z P:x P:x P:x P:x P:z P:x P:z P:y P:z P:y P:z P:z P:y P:y P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 28 22 26 36 30 18 38 32 35 34 35 33 38 41 24 33 47 31 18 20 36 32 15 53 16 O O O O O O O O O O O O O O O O O O O O O O O O O -9.908 2.00 760 A 3.77 2.82 2.69 2.51 2.39 2.37 2.24 2.05 1.98 1.91 1.89 1.88 1.81 1.79 1.72 1.61 1.56 1.51 1.49 1.48 1.48 1.45 1.43 1.39 1.38 1.34 1.28 1.22 1.21 1.19 1.17 1.13 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:y P:x P:x P:x P:z P:z P:x P:z P:z P:z P:x P:y P:z P:y P:x P:y P:x P:x P:x P:x P:z P:z P:y P:x P:y P:y P:x P:x P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 27 34 36 29 24 31 35 21 37 30 32 19 33 41 39 23 21 17 24 40 16 15 14 34 41 42 50 31 35 37 22 52 38 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -9.890 2.00 761 A 4.68 3.91 3.80 3.66 3.41 3.37 3.36 3.31 2.89 2.75 2.60 2.55 2.45 2.35 2.25 2.21 2.20 2.09 2.06 1.98 1.85 1.48 1.37 1.18 1.18 1.15 1.11 1.10 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:z P:y P:z P:y S S P:y P:z S P:z P:z P:y S S S P:y S P:z S S S P:y S P:x P:z S P:z S P:z -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 5.519 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.00 70 63 62 71 135 134 69 72 139 66 68 65 138 130 127 67 116 64 129 117 122 72 121 61 69 128 65 131 66 C C C C H H C C H C C C H H H C H C H H H C H C C H C H C -9.870 2.00 762 A 4.93 4.15 4.12 3.27 3.12 3.00 2.98 2.48 2.47 2.46 2.40 2.27 2.24 2.24 2.24 2.19 2.08 1.88 1.88 1.68 1.62 1.57 1.55 1.48 1.47 1.43 1.40 1.31 1.16 1.11 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:x P:x P:x S P:x P:y S S P:x P:z S S S S S P:z S S P:x P:y P:y P:z P:x S S P:x P:x P:z P:y P:x P:y -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 5.519 -5.048 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.00 0.67 101 97 93 206 104 103 202 194 102 102 210 207 201 211 193 94 188 203 100 95 99 96 94 189 199 98 95 98 97 97 101 C C C H C C H H C C H H H H H C H H C C C C C H H C C C C C C -9.827 2.00 763 A 7.39 6.30 3.83 3.66 2.94 2.76 2.67 2.63 2.63 2.40 2.39 2.36 2.26 2.25 2.23 2.23 2.04 1.99 1.78 1.76 1.65 1.64 1.58 1.56 1.19 1.14 1.13 1.10 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 P:x P:x P:x S S P:z P:z P:z P:y S S P:y P:y P:x S P:y S S S P:x P:x S S P:z P:y P:x P:x S P:y S -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 5.519 -5.048 -6.581 -5.048 -6.581 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.00 0.67 1.00 0.67 1.00 81 85 77 158 157 88 84 76 88 164 165 81 85 84 150 84 167 163 176 73 80 155 149 80 73 81 88 175 77 156 C C C H H C C C C H H C C C H C H H H C C H H C C C C H C H -9.802 2.00 764 A 9.52 9.40 6.63 6.11 5.98 3.21 3.12 3.03 2.95 2.82 2.72 2.42 2.04 2.04 1.99 1.63 1.33 1.11 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 P:x P:x P:x S S S S P:x P:x S P:x S P:z P:x P:y P:z P:y S P:x -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 5.519 -5.048 -5.048 -5.048 -6.581 5.519 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.00 0.67 0.67 0.67 1.00 0.00 78 86 82 152 170 153 175 79 87 163 83 171 88 82 87 84 79 144 78 C C C H H H H C C H C H C C C C C H C -9.793 2.00 765 A 4.14 3.84 3.78 3.45 2.96 2.77 2.51 2.44 2.39 2.26 2.25 2.13 1.94 1.93 1.86 1.83 1.76 1.69 1.36 1.23 1.23 1.23 1.19 1.18 1.08 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:x S S P:x P:x P:y S P:y P:x S S P:y P:y S S P:x P:z P:x S S S S S -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 100 101 97 104 200 194 96 97 104 212 89 93 193 186 100 93 199 201 92 100 101 203 192 191 185 211 C C C C H H C C C H C C H H C C H H C C C H H H H H -9.788 2.00 766 A 3.71 2.86 2.86 2.65 2.54 2.49 2.39 2.34 2.15 2.04 2.01 1.97 1.88 1.76 1.70 1.59 1.43 1.42 1.42 1.29 1.28 1.27 1.22 1.19 1.16 1.09 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:y P:x S P:y P:z P:z S S P:x P:z S S S P:z P:x P:z S S P:z S P:x P:z S P:y P:x -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 65 72 68 69 68 122 61 65 72 128 121 60 69 114 129 140 61 69 64 127 131 67 119 57 71 113 57 64 C C C C C H C C C H H C C H H H C C C H H C H C C H C C -9.773 2.00 767 A 9.11 8.97 6.48 6.15 5.94 3.10 3.01 2.96 2.88 2.22 2.08 2.03 2.01 1.79 1.58 1.36 1.32 1.29 1.10 1.09 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 P:z P:z S P:z S S P:y S S P:y S P:y P:z P:y P:y P:z P:x P:z P:z P:x -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 5.519 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 62 70 134 66 116 117 71 139 127 63 135 67 66 72 68 67 72 63 71 68 C C H C H H C H H C H C C C C C C C C C -9.727 2.00 768 A 3.79 3.64 3.59 3.46 3.20 2.91 2.91 2.46 2.39 2.25 2.10 2.07 2.00 1.94 1.58 1.50 1.45 1.44 1.38 1.28 1.25 1.24 1.23 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x P:x S P:z P:z S P:z S S P:y S P:x P:y P:y P:y P:x S P:x S P:y S S S -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 162 83 87 188 102 94 206 98 173 154 82 160 102 86 79 78 94 169 79 153 83 199 211 151 H C C H C C H C H H C H C C C C C H C H C H H H -9.723 2.00 769 A 4.38 3.96 3.75 3.72 3.08 2.84 2.69 2.54 2.49 1.89 1.81 1.79 1.78 1.64 1.64 1.53 1.46 1.45 1.34 1.33 1.33 1.26 1.21 1.17 1.15 1.07 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:z S P:z S P:x P:x P:x P:x S S S P:y S P:y S P:x P:y P:y P:x P:x P:y S P:y S P:y S -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 188 102 94 206 98 162 102 83 87 94 173 211 199 82 154 86 160 104 79 95 100 98 103 207 78 189 83 169 H C C H C H C C C C H H H C H C H C C C C C C H C H C H -9.707 2.00 770 A 8.60 7.31 6.98 4.87 4.34 4.32 2.68 2.20 2.11 2.02 1.94 1.82 1.70 1.66 1.62 1.49 1.43 1.41 1.35 1.33 1.30 1.27 1.25 1.16 1.14 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S P:z S S P:x S S P:x S P:y P:x P:y S P:z S S S S S P:y P:z S P:z P:z S -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 5.519 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 67 71 126 63 118 137 66 124 117 70 116 63 62 70 125 67 135 133 136 115 121 66 68 128 65 72 131 C C H C H H C H H C H C C C H C H H H H H C C H C C H -9.660 2.00 771 A 5.68 4.59 4.57 4.15 3.80 3.69 3.53 3.45 3.19 2.79 2.23 1.88 1.84 1.76 1.60 1.52 1.30 1.15 1.09 1.06 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S P:z S P:y P:y S S S S P:y P:z S P:z P:y P:x P:x P:x P:y S S -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -9.955 -6.581 -9.955 -9.955 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.33 1.00 1.33 1.33 0.67 0.67 0.67 0.67 1.00 1.00 99 103 198 95 196 98 102 190 189 205 209 94 44 187 32 26 97 101 93 103 202 193 C C H C H C C H H H H C O H O O C C C C H H -9.659 2.00 772 A 4.69 4.62 4.56 4.13 3.20 3.15 2.88 2.73 2.60 2.34 2.03 1.97 1.91 1.89 1.83 1.67 1.63 1.56 1.52 1.44 1.37 1.31 1.25 1.21 1.12 1.09 1.07 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y S P:z P:y P:y S S P:z S P:z S P:z S S P:x S P:x S S S P:x P:z P:z P:x S P:x P:x P:z -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 160 79 171 82 83 87 169 164 86 176 77 161 83 151 166 80 157 84 159 167 168 81 87 81 86 172 85 88 85 H C H C C C H H C H C H C H H C H C H H H C C C C H C C C -9.635 2.00 773 A 4.88 4.18 3.99 3.67 3.61 3.32 3.29 3.11 3.02 2.51 2.44 2.16 2.04 1.87 1.86 1.70 1.63 1.55 1.43 1.26 1.23 1.22 1.21 1.20 1.19 1.06 1.05 1.03 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:y S P:y S S P:z P:y P:x S S P:z S P:x S P:z S S P:x S P:y P:y P:x P:z P:x P:z P:z P:y P:x P:y S -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -9.955 -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 5.519 -6.581 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.33 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 1.00 63 124 67 128 135 68 71 66 140 133 72 130 70 115 64 125 121 61 131 40 54 69 65 65 70 69 61 62 67 116 C H C H H C C C H H C H C H C H H C H O N C C C C C C C C H -9.617 2.00 774 A 5.30 4.09 3.17 2.52 2.33 2.04 2.03 2.02 2.02 1.98 1.83 1.81 1.73 1.71 1.70 1.58 1.56 1.35 1.32 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:y P:z P:z S P:z P:y P:z P:y P:x P:x P:z P:x P:x P:y P:y P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -5.048 -5.048 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -5.048 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 0.67 0.67 1.33 0.67 1.33 1.33 1.33 1.33 0.67 44 30 32 52 31 42 202 19 26 21 41 93 97 33 101 46 53 39 40 104 O O O O O O H O O O O C C O C O O O O C -9.612 2.00 775 A 2.87 2.54 2.31 2.31 2.25 1.84 1.77 1.72 1.61 1.49 1.44 1.42 1.40 1.35 1.31 1.31 1.26 1.22 1.19 1.18 1.16 1.13 1.11 1.11 1.10 1.09 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:x P:x P:y P:z P:x P:z P:z P:z S P:x P:x S P:z P:z P:z S S P:y S P:y P:x P:x S P:x P:x P:x -6.581 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -5.048 -9.955 -6.581 -9.955 -9.955 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -9.955 -5.048 -6.581 -5.048 -5.048 -9.955 1.00 0.67 1.33 1.33 1.33 1.33 1.33 0.67 0.67 1.33 1.00 1.33 1.33 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.33 0.67 1.00 0.67 0.67 1.33 207 95 23 48 52 45 25 99 77 44 196 46 34 166 85 103 81 212 174 99 200 103 24 93 205 80 97 36 H C O O O O O C C O H O O H C C C H H C H C O C H C C O -9.604 2.00 776 A 3.39 2.47 2.21 1.97 1.93 1.92 1.90 1.87 1.79 1.65 1.60 1.54 1.52 1.50 1.43 1.35 1.33 1.31 1.27 1.26 1.24 1.11 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:x S S P:z S P:z P:x P:z S P:y P:z P:z P:x S P:x S P:z P:x S S P:y -9.955 -9.955 -5.048 -9.955 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -9.955 -6.581 -9.955 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -9.955 -9.955 -6.581 -6.581 -9.955 1.33 1.33 0.67 1.33 1.00 1.00 0.67 1.00 0.67 0.67 1.33 1.00 1.33 0.67 0.67 0.67 1.00 0.67 1.00 1.33 1.33 1.00 1.00 1.33 42 52 77 49 174 166 83 161 85 80 21 172 27 81 87 88 162 84 207 30 47 163 175 38 O O C O H H C H C C O H O C C C H C H O O H H O -9.602 2.00 777 A 5.70 5.24 4.89 2.80 2.61 2.55 2.02 1.91 1.71 1.61 1.57 1.42 1.41 1.37 1.35 1.28 1.20 1.18 1.17 1.15 1.14 1.14 1.12 1.11 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:y P:y P:y P:y P:y P:y P:z P:y P:y P:y P:z P:z P:x S P:x P:y P:y P:y P:x P:x P:z S -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -6.581 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.00 46 29 43 27 50 52 24 26 28 44 38 40 53 77 45 48 166 23 22 21 19 49 19 85 162 O O O O O O O O O O O O O C O O H O O O O O O C H -9.595 2.00 778 A 5.00 4.84 3.68 3.65 3.19 3.18 2.67 2.62 2.52 2.04 1.87 1.75 1.44 1.36 1.16 1.13 1.12 1.12 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:z P:y P:z P:x P:z P:x P:x P:x P:z P:y P:x S P:y P:x S P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -5.048 -9.955 -6.581 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 0.67 1.33 1.00 1.33 53 49 22 42 51 43 25 18 24 37 35 27 50 27 125 68 46 138 19 O O O O O O O O O O O O O O H C O H O -9.593 2.00 779 A 6.31 5.37 4.43 4.35 3.47 3.11 2.64 2.46 2.42 2.41 2.15 2.08 2.08 1.46 1.42 1.25 1.21 1.16 1.09 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:x P:x P:z P:z P:z P:x P:y P:y P:z P:z P:x P:x P:x P:z P:z P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 45 50 20 47 48 18 28 21 23 52 51 31 33 24 28 26 23 19 43 25 O O O O O O O O O O O O O O O O O O O O -9.591 2.00 780 A 3.95 3.67 3.44 3.19 2.67 2.62 2.55 2.42 2.29 2.08 2.04 2.03 1.95 1.64 1.57 1.54 1.41 1.33 1.31 1.27 1.25 1.16 1.15 1.11 1.10 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S S P:x P:x S S P:x S P:y P:x P:y P:x P:y P:z P:z S P:y S S P:z P:x P:x P:x P:x -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -9.955 -9.955 -5.048 -6.581 -9.955 -6.581 -6.581 -5.048 -9.955 -9.955 -5.048 -5.048 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.33 1.33 0.67 1.00 1.33 1.00 1.00 0.67 1.33 1.33 0.67 0.67 61 126 130 138 69 67 125 137 65 136 72 64 68 71 51 43 67 139 53 127 118 64 46 22 72 60 C H H H C C H H C H C C C C O O C H O H H C O O C C -9.576 2.00 781 A 3.98 3.86 3.72 3.33 3.18 2.79 2.65 2.64 2.39 2.32 2.27 2.06 2.01 1.88 1.66 1.45 1.37 1.36 1.36 1.34 1.33 1.09 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:y P:x P:x P:y P:x P:x P:y P:y P:x P:y S P:x P:y P:x P:x P:x P:y P:y P:y S -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -5.048 -5.048 -5.048 -5.048 -9.955 -5.048 -9.955 -9.955 -6.581 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 0.67 0.67 0.67 0.67 1.33 0.67 1.33 1.33 1.00 39 48 51 41 35 47 53 37 36 28 26 34 40 202 93 104 97 101 25 100 38 45 198 O O O O O O O O O O O O O H C C C C O C O O H -9.553 2.00 782 A 4.76 3.20 3.20 3.11 2.60 2.41 2.37 2.30 2.08 1.93 1.88 1.61 1.55 1.48 1.48 1.44 1.37 1.37 1.27 1.23 1.17 1.13 1.05 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x S P:z P:x P:x P:x P:y P:x P:y S P:z S P:z P:y P:z P:z S S S S P:x P:z P:x -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -5.048 -9.955 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -9.955 -5.048 -9.955 -9.955 -6.581 -6.581 -6.581 -6.581 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.00 1.33 1.33 0.67 1.33 0.67 0.67 0.67 1.00 0.67 1.00 1.33 0.67 1.33 1.33 1.00 1.00 1.00 1.00 1.33 1.33 1.33 34 36 49 210 30 37 99 47 96 103 104 198 96 197 32 100 31 33 208 202 196 209 24 45 35 O O O H O O C O C C C H C H O C O O H H H H O O O -9.518 2.00 783 A 8.23 5.68 5.22 4.41 3.02 2.96 2.94 2.84 2.82 2.49 2.41 2.22 2.18 2.08 1.94 1.91 1.65 1.51 1.48 1.34 1.23 1.23 1.19 1.18 1.12 1.07 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 P:y P:y P:y S S S S P:y S S P:x P:z S S P:x P:x S S S P:y P:z P:x P:x S P:x P:x S P:y -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 5.519 -9.955 -9.955 -9.955 -6.581 -5.048 -9.955 -6.581 -5.048 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.00 1.33 1.33 1.33 1.00 0.67 1.33 1.00 0.67 82 86 78 159 154 170 151 74 168 160 79 78 145 162 83 87 153 169 157 82 21 36 47 143 75 23 167 79 C C C H H H H C H H C C H H C C H H H C O O O H C O H C -9.491 2.00 784 A 2.45 2.28 2.25 2.02 1.88 1.61 1.55 1.43 1.41 1.40 1.40 1.32 1.24 1.20 1.19 1.16 1.11 1.09 1.08 1.07 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S P:x P:z P:x S S P:x S S S P:y S P:z S P:z P:z P:z S P:z -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -9.955 -6.581 -6.581 -6.581 -9.955 -6.581 -5.048 -6.581 -5.048 -9.955 -5.048 -6.581 -5.048 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.33 1.00 1.00 1.00 1.33 1.00 0.67 1.00 0.67 1.33 0.67 1.00 0.67 66 124 121 62 65 70 133 115 46 131 164 128 40 125 68 134 69 42 62 122 84 C H H C C C H H O H H H O H C H C O C H C -9.488 2.00 785 A 1.81 1.75 1.56 1.53 1.50 1.46 1.45 1.43 1.20 1.20 1.18 1.17 1.17 1.16 1.16 1.16 1.13 1.05 1.04 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:z P:z S S S S P:x S P:x P:z P:z S S P:z P:x S P:z -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 164 157 158 161 83 84 121 159 176 174 62 168 80 65 88 165 172 85 66 167 87 H H H H C C H H H H C H C C C H H C C H C -9.477 2.00 786 A 7.78 6.87 5.13 4.62 4.00 3.29 3.19 2.56 2.33 2.22 1.82 1.72 1.72 1.69 1.61 1.43 1.42 1.37 1.30 1.26 1.21 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z S S P:z S S S P:y P:z S S P:y S P:x S S S P:z P:y P:z P:z P:y -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 193 97 194 203 101 185 201 196 98 93 205 186 102 197 94 187 206 208 99 94 95 103 97 H C H H C H H H C C H H C H C H H H C C C C C -9.469 2.00 787 A 3.31 3.07 2.93 2.64 2.53 2.32 2.20 2.13 1.86 1.83 1.76 1.70 1.47 1.35 1.29 1.24 1.23 1.23 1.22 1.20 1.12 1.10 1.05 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S S P:y P:y S S S P:z P:z P:x S S P:x P:y S S P:z P:y P:z P:z P:x P:x P:y -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -9.955 -6.581 -6.581 -5.048 -9.955 -5.048 -5.048 -7.353 -5.048 -9.955 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.33 1.00 1.00 0.67 1.33 0.67 0.67 1.00 0.67 1.33 62 126 123 118 66 70 132 115 134 63 67 66 109 137 58 53 124 107 62 39 71 66 54 70 50 C H H H C C H H H C C C H H C O H H C O C C N C O -9.458 2.00 788 A 5.26 2.71 2.42 2.20 1.88 1.71 1.68 1.64 1.63 1.60 1.55 1.47 1.46 1.38 1.31 1.29 1.21 1.17 1.04 1.03 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:z P:y S P:z P:z P:y P:z S P:y P:z P:z P:y P:z P:x P:z P:x S S P:y -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -6.581 -6.581 -9.955 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 1.00 1.00 1.33 30 33 48 44 53 158 41 45 52 31 157 31 37 28 81 32 35 25 31 165 195 39 O O O O O H O O O O H O O O C O O O O H H O -9.447 2.00 789 A 3.67 2.26 2.03 1.86 1.68 1.61 1.61 1.32 1.29 1.28 1.28 1.25 1.20 1.19 1.18 1.13 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:z S P:y P:y S S P:x S S S P:y S P:z S P:z P:z -9.955 -6.581 -5.048 -6.581 -9.955 -5.048 -6.581 -6.581 -9.955 -6.581 -6.581 -6.581 -9.955 -6.581 -9.955 -6.581 -5.048 -5.048 1.33 1.00 0.67 1.00 1.33 0.67 1.00 1.00 1.33 1.00 1.00 1.00 1.33 1.00 1.33 1.00 0.67 0.67 47 158 82 159 41 81 160 121 45 157 165 168 45 122 48 150 86 65 O H C H O C H H O H H H O H O H C C -9.440 2.00 790 A 3.71 3.00 2.47 2.29 2.02 1.96 1.63 1.56 1.53 1.44 1.38 1.30 1.28 1.23 1.20 1.15 1.14 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z S P:x S P:y S S P:y P:z P:z P:y S P:y S P:y S -9.955 -9.955 -5.048 -6.581 -9.955 -6.581 -9.955 -6.581 -6.581 -9.955 -5.048 -5.048 -9.955 -6.581 -9.955 -6.581 -9.955 -6.581 1.33 1.33 0.67 1.00 1.33 1.00 1.33 1.00 1.00 1.33 0.67 0.67 1.33 1.00 1.33 1.00 1.33 1.00 38 51 82 159 48 160 34 168 194 41 97 86 39 158 33 169 31 193 O O C H O H O H H O C C O H O H O H -9.438 2.00 791 A 3.70 2.63 1.86 1.78 1.67 1.66 1.56 1.34 1.31 1.15 1.15 1.14 1.14 1.13 1.09 1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z S P:x P:z P:x P:x P:z S P:x S S P:x P:y P:x P:x P:z -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -6.581 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.00 1.00 1.33 1.33 1.33 1.33 1.33 49 43 164 36 32 35 34 38 195 38 158 176 33 29 40 19 31 O O H O O O O O H O H H O O O O O -9.423 2.00 792 A 3.99 2.92 2.82 2.44 2.44 2.26 2.19 2.18 2.09 1.52 1.40 1.29 1.27 1.25 1.22 1.16 1.14 1.13 1.07 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:z P:x S P:z P:y P:y S P:x P:y P:x S S P:y P:y P:y S P:z P:x -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -5.048 -6.581 -6.581 -5.048 -9.955 -9.955 -6.581 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.00 1.33 1.33 0.67 1.00 1.00 0.67 1.33 1.33 1.00 1.33 1.33 31 15 33 17 36 124 15 40 49 123 50 42 66 133 115 66 33 38 132 45 42 O O O O O H O O O H O O C H H C O O H O O -9.412 2.00 793 A 7.12 3.71 3.23 2.89 2.69 2.35 2.29 2.07 1.98 1.61 1.56 1.37 1.36 1.34 1.29 1.28 1.23 1.16 1.16 1.10 1.06 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:x P:y P:x P:y P:x P:y P:y P:z P:y S P:z P:z P:z P:z P:x P:z P:z P:x P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 32 30 36 30 39 47 52 46 53 47 16 38 198 33 39 14 47 17 53 37 52 46 40 O O O O O O O O O O O O H O O O O O O O O O O -9.402 2.00 794 A 3.08 2.41 2.32 2.03 1.86 1.83 1.74 1.73 1.72 1.62 1.57 1.55 1.51 1.34 1.29 1.24 1.22 1.19 1.07 1.07 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y S S S S P:z P:z P:y S P:y S P:z S P:z S P:z S P:y P:z P:y S -9.955 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -9.955 -9.955 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -9.955 -6.581 -9.955 -5.048 -5.048 -6.581 1.33 0.67 1.00 1.00 1.00 1.00 0.67 1.33 1.33 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.33 1.00 1.33 0.67 0.67 1.00 33 66 123 128 132 124 68 31 29 122 70 200 100 140 64 133 23 114 51 72 65 212 O C H H H H C O O H C H C H C H O H O C C H -9.390 2.00 795 A 4.19 3.73 2.43 1.93 1.79 1.67 1.47 1.38 1.31 1.26 1.18 1.16 1.10 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:x S P:z P:z P:y P:y P:y P:x S P:z S -9.955 -9.955 -9.955 -9.955 -6.581 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -6.581 1.33 1.33 1.33 1.33 1.00 0.67 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.00 34 22 29 14 200 100 42 52 16 36 46 199 20 212 O O O O H C O O O O O H O H -9.383 2.00 796 A 2.57 1.99 1.99 1.75 1.57 1.44 1.41 1.38 1.37 1.30 1.21 1.21 1.20 1.09 1.09 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z S P:y P:x P:z S S S S P:z P:y S S P:z P:z S -9.955 -5.048 -6.581 -9.955 -9.955 -5.048 -6.581 -6.581 -6.581 -6.581 -9.955 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 1.33 0.67 1.00 1.33 1.33 0.67 1.00 1.00 1.00 1.00 1.33 0.67 1.00 1.00 0.67 0.67 1.00 49 83 161 41 35 82 157 159 194 160 21 81 172 200 87 100 196 O C H O O C H H H H O C H H C C H -9.378 2.00 797 A 4.96 4.82 3.12 2.87 2.66 2.60 2.38 2.22 2.22 2.21 2.03 1.91 1.89 1.89 1.87 1.64 1.43 1.39 1.35 1.31 1.28 1.23 1.10 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:x P:z P:x P:y P:y P:x P:y S P:y P:y P:z P:z P:z P:x P:x S P:z S P:z P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -6.581 -9.955 -6.581 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.00 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.00 1.33 1.00 1.33 1.33 1.33 40 37 15 16 46 35 50 39 67 14 125 38 15 14 35 30 71 34 136 53 126 37 35 32 O O O O O O O O C O H O O O O O C O H O H O O O -9.370 2.00 798 A 3.42 3.05 2.93 2.93 2.85 2.58 2.25 2.23 2.03 1.99 1.75 1.72 1.58 1.57 1.54 1.54 1.46 1.43 1.42 1.33 1.10 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:y P:y P:x P:z P:y P:y P:z P:y P:x P:z P:z S P:z P:z P:x S P:z P:x P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -5.048 -9.955 -6.581 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 0.67 1.33 1.00 1.33 1.33 1.33 30 36 34 16 39 45 14 41 45 32 17 52 41 52 161 42 83 17 159 51 14 16 O O O O O O O O O O O O O O H O C O H O O O -9.348 2.00 799 A 3.04 2.86 2.56 2.51 2.28 2.24 2.19 2.12 2.11 1.97 1.82 1.67 1.49 1.49 1.47 1.46 1.34 1.24 1.23 1.21 1.20 1.19 1.13 1.05 1.05 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:x P:z P:z P:y P:z P:x P:x P:y P:z P:z P:z P:x P:x P:z P:y P:y S P:z P:x S P:x P:x P:x P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -5.048 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.33 1.33 1.33 0.67 18 22 51 53 53 43 41 51 35 46 39 33 17 48 47 44 45 19 44 123 52 24 161 49 23 52 83 O O O O O O O O O O O O O O O O O O O H O O H O O O C -9.340 2.00 800 A 12.08 7.07 5.29 4.80 2.87 2.84 2.00 1.81 1.70 1.70 1.67 1.49 1.37 1.28 1.27 1.19 1.13 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:z P:x P:y P:x P:y P:z P:z P:z P:x P:y P:x P:y P:x P:x P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 21 23 52 52 24 47 21 45 27 17 23 47 27 16 51 25 42 23 22 O O O O O O O O O O O O O O O O O O O -9.336 2.00 801 A 3.39 3.33 3.14 3.12 2.27 2.17 1.85 1.84 1.79 1.76 1.64 1.58 1.47 1.44 1.40 1.39 1.37 1.19 1.17 1.12 1.12 1.12 1.08 1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:z P:z P:y P:y P:y S P:z S P:z P:z P:x P:x P:z P:y P:x P:y P:z S S P:y P:z P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -6.581 -6.581 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.00 1.00 1.33 1.33 1.33 25 51 43 46 21 47 29 27 195 25 197 19 53 53 51 32 28 99 19 30 208 204 49 33 42 O O O O O O O O H O H O O O O O O C O O H H O O O -9.326 2.00 802 A 5.79 5.72 5.34 4.85 4.44 3.53 2.99 2.95 2.75 2.58 2.49 2.33 2.20 1.98 1.96 1.88 1.81 1.61 1.56 1.43 1.40 1.37 1.37 1.32 1.28 1.27 1.19 1.15 1.13 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:z P:z P:x P:z P:x P:x P:z P:y P:y P:z P:x P:z P:z P:z P:y P:y P:x P:z P:y P:y P:z P:x P:z P:z P:z P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 28 28 47 19 18 22 21 45 28 46 49 52 43 53 42 47 53 19 45 23 33 46 27 17 51 49 45 51 22 46 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -9.323 2.00 803 A 6.26 3.91 2.95 2.80 2.71 2.62 2.55 2.46 2.33 2.23 2.11 1.93 1.64 1.62 1.58 1.56 1.52 1.41 1.33 1.26 1.23 1.17 1.11 1.10 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:x P:z P:y P:y S P:y S P:x P:z P:x S P:z P:z S P:y P:y S P:z P:y P:z P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -6.581 -5.048 -9.955 -5.048 -6.581 -9.955 -9.955 -6.581 -9.955 -9.955 -6.581 -9.955 -9.955 -5.048 -9.955 -5.048 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.00 0.67 1.33 0.67 1.00 1.33 1.33 1.00 1.33 1.33 1.00 1.33 1.33 0.67 1.33 0.67 28 23 45 45 46 47 29 195 52 196 98 19 99 204 47 28 197 27 16 205 42 41 98 19 102 O O O O O O O H O H C O C H O O H O O H O O C O C -9.320 2.00 804 A 12.02 8.40 5.78 5.51 4.54 3.72 3.56 3.19 2.69 2.60 2.16 2.14 2.08 1.91 1.85 1.59 1.55 1.51 1.43 1.38 1.28 1.27 1.24 1.21 1.12 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y P:z P:y P:y P:z P:x P:x P:y P:x P:x P:y P:y P:x P:z P:x P:z P:x P:z P:x P:y P:y P:z P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 24 26 44 44 50 24 27 27 25 42 51 48 50 49 42 26 19 17 44 27 24 22 50 17 18 46 15 O O O O O O O O O O O O O O O O O O O O O O O O O O O -9.308 2.00 805 A 5.63 4.34 3.26 2.97 2.88 2.72 2.55 2.37 2.18 1.93 1.84 1.84 1.71 1.65 1.42 1.36 1.31 1.31 1.25 1.22 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:z P:x P:z P:y P:y P:x S P:z P:x P:z P:x P:z P:y S P:y P:y P:x S -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -5.048 -6.581 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 0.67 1.00 20 20 25 48 50 18 50 26 51 197 42 20 51 48 25 53 208 29 48 99 163 O O O O O O O O O H O O O O O O H O O C H -9.292 2.00 806 A 7.79 4.39 4.25 3.80 3.50 3.25 2.93 2.61 2.39 2.12 2.06 1.95 1.94 1.66 1.62 1.40 1.34 1.16 1.14 1.11 1.10 1.05 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:x P:z P:x P:x P:x P:y P:x P:x P:x P:z P:y P:y P:x P:x S P:y P:z P:x P:z P:z P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 0.67 18 38 49 36 51 25 51 49 29 47 22 43 32 53 28 23 45 123 43 43 19 46 49 66 O O O O O O O O O O O O O O O O O H O O O O O C -9.288 2.00 807 A 3.44 2.89 2.83 2.83 2.59 2.40 2.15 1.70 1.66 1.49 1.45 1.40 1.39 1.33 1.23 1.22 1.22 1.18 1.14 1.09 1.06 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:z P:y P:z P:y S S P:x P:y P:y P:y P:y S P:x P:x P:y P:z P:y S P:x S P:y -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -6.581 -6.581 -9.955 -5.048 -5.048 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -5.048 -6.581 -9.955 -6.581 -5.048 1.33 1.00 1.33 1.33 1.33 1.33 1.00 1.00 1.33 0.67 0.67 1.33 1.33 1.00 1.33 1.33 1.33 1.33 0.67 1.00 1.33 1.00 0.67 45 163 48 39 20 50 155 153 49 83 84 26 19 175 37 23 48 27 80 164 48 127 68 O H O O O O H H O C C O O H O O O O C H O H C -9.286 2.00 808 A 6.43 6.08 3.64 3.50 3.49 3.01 2.22 2.17 2.11 2.07 2.03 1.84 1.66 1.61 1.44 1.30 1.29 1.28 1.26 1.22 1.21 1.11 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:z P:x P:x P:x P:z P:y S P:z P:x P:z P:z S P:y P:x P:x P:y P:y P:z P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -6.581 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -5.048 -5.048 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.00 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 0.67 0.67 1.33 1.33 1.33 49 31 27 50 50 24 22 18 66 123 49 37 42 19 132 22 34 53 70 58 53 49 41 O O O O O O O O C H O O O O H O O O C C O O O -9.283 2.00 809 A 4.90 4.35 2.81 2.69 2.54 2.30 1.88 1.77 1.76 1.64 1.63 1.59 1.51 1.48 1.45 1.35 1.25 1.24 1.23 1.21 1.21 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:z P:y P:x P:y S P:y P:y P:y P:x P:y P:x P:x P:x P:z P:x P:y P:y S P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -6.581 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.00 1.33 29 43 25 46 26 43 40 122 42 27 50 22 53 35 42 37 20 34 44 65 163 44 O O O O O O O H O O O O O O O O O O O C H O -9.275 2.00 810 A 4.38 4.29 3.63 2.56 1.91 1.90 1.84 1.81 1.76 1.62 1.43 1.34 1.32 1.30 1.28 1.27 1.24 1.23 1.19 1.17 1.11 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:x S P:z P:y S P:x P:x S P:y P:z P:y S S P:y P:z S P:z P:x P:y P:z -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -5.048 -6.581 -9.955 -9.955 -6.581 -5.048 -9.955 -9.955 -6.581 -6.581 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.00 1.33 0.67 1.00 1.33 1.33 1.00 0.67 1.33 1.33 1.00 1.00 1.33 1.33 1.00 1.33 1.33 1.33 1.33 44 26 48 35 195 20 68 127 53 22 204 64 33 48 119 199 44 19 128 53 49 20 38 O O O O H O C H O O H C O O H H O O H O O O O -9.238 2.00 811 A 3.58 2.92 2.74 2.69 2.66 2.13 2.09 1.89 1.87 1.76 1.76 1.67 1.55 1.33 1.33 1.33 1.21 1.16 1.04 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:y P:y P:y P:x P:y S P:y S S P:y S P:z P:y S S S P:y S P:x -9.955 -6.581 -5.048 -9.955 -9.955 -9.955 -5.048 -6.581 -9.955 -6.581 -6.581 -9.955 -6.581 -9.955 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 1.33 1.00 0.67 1.33 1.33 1.33 0.67 1.00 1.33 1.00 1.00 1.33 1.00 1.33 0.67 1.00 1.00 1.00 0.67 1.00 0.67 37 127 68 29 43 43 64 119 40 122 199 50 128 43 65 139 117 120 72 211 67 O H C O O O C H O H H O H O C H H H C H C -9.230 2.00 812 A 4.72 3.75 3.68 3.48 3.30 2.99 2.29 2.23 1.76 1.73 1.70 1.62 1.55 1.53 1.47 1.44 1.34 1.30 1.23 1.19 1.13 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y S P:y S P:y S S P:x S S P:x S S P:y P:y P:x S P:y S P:y P:y P:x -9.955 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -9.955 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -9.955 -6.581 -9.955 -5.048 -9.955 1.33 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.33 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.33 1.00 1.33 0.67 1.33 44 99 199 95 198 103 191 209 35 189 211 100 200 197 96 100 96 208 26 192 53 91 48 O C H C H C H H O H H C H H C C C H O H O C O -8.976 2.00 813 A 5.07 4.78 4.76 4.73 4.64 4.50 4.50 4.48 4.39 4.30 4.24 4.22 4.02 3.70 3.55 3.34 2.96 2.23 1.84 1.70 1.56 1.51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:x P:y P:x P:y P:x P:y P:x P:y P:x P:x P:x P:y P:y P:z P:z P:x P:x P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 30 18 33 33 21 31 30 19 32 18 31 32 20 21 20 19 19 20 49 47 50 52 O O O O O O O O O O O O O O O O O O O O O O -8.972 2.00 814 A 3.36 3.33 3.30 3.17 3.09 3.02 2.93 2.83 2.80 2.67 2.61 2.59 2.51 2.43 2.39 2.38 2.36 2.33 2.30 2.29 2.28 2.18 2.14 1.97 1.94 1.69 1.51 1.49 1.45 1.44 1.41 1.41 1.25 1.21 1.16 1.13 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:x P:z P:y P:x P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x P:y P:x P:z P:x P:z P:y P:x P:z P:y P:z P:y P:y P:x P:x P:y P:x P:z P:y P:z P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 39 24 38 26 35 36 27 29 38 23 39 37 40 28 43 25 40 34 41 26 29 41 27 28 45 22 27 37 21 46 24 25 48 34 28 24 30 36 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.965 2.00 815 A 5.10 4.60 4.55 4.43 4.00 3.77 3.77 3.11 2.95 2.87 2.61 2.55 2.39 2.32 2.30 2.25 2.12 2.07 1.94 1.90 1.86 1.75 1.73 1.68 1.68 1.65 1.61 1.60 1.51 1.50 1.50 1.37 1.37 1.32 1.31 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:y P:z P:y P:z P:y P:x P:x P:z P:x P:z P:x P:z P:z P:y P:z P:z P:z P:y P:z P:y P:z P:z P:x P:z P:x P:x P:z P:z P:x P:x P:x P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 34 37 23 22 35 36 25 24 41 28 44 40 41 29 42 26 23 36 39 29 35 27 28 40 38 39 24 23 38 34 22 26 27 22 37 28 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.916 2.00 816 A 5.78 5.57 5.49 5.17 4.63 4.53 4.13 4.12 3.95 3.54 3.33 3.24 3.10 2.97 2.80 2.70 2.48 2.41 2.28 2.13 2.08 1.89 1.85 1.83 1.34 1.24 1.18 1.16 1.12 1.11 1.11 1.11 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:z P:y P:z P:z P:y P:y P:y P:z P:z P:z P:y P:z P:y P:y P:z P:z P:z P:y P:y P:y P:z P:y P:x P:y P:x P:y P:y P:x P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 32 18 39 29 27 40 26 31 41 21 20 41 30 33 27 19 30 19 38 33 20 28 38 28 29 29 36 39 22 39 41 27 25 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.912 2.00 817 A 4.54 4.23 4.08 3.67 3.55 3.52 3.48 3.38 3.30 3.24 3.16 3.12 3.04 2.97 2.90 2.86 2.77 2.75 2.63 2.52 2.48 2.32 2.28 2.10 1.92 1.90 1.88 1.66 1.63 1.36 1.34 1.11 1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:z P:x P:x P:x P:z P:z P:z P:z P:z P:x P:z P:z P:z P:x P:z P:x P:y P:y P:x P:x P:y P:y P:y P:y P:z P:z P:z P:x P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 33 31 19 30 36 21 20 32 37 35 22 34 23 18 25 19 24 24 33 22 34 24 36 34 21 31 36 22 21 31 20 25 18 30 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.907 2.00 818 A 4.62 4.11 4.01 3.45 3.44 3.36 3.30 3.16 3.15 3.14 3.00 3.00 2.90 2.77 2.75 2.71 2.70 2.67 2.66 2.65 2.62 2.59 2.59 2.43 2.00 2.00 1.93 1.89 1.68 1.34 1.31 1.22 1.11 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:y P:x P:y P:y P:y P:y P:x P:y P:x P:y P:x P:y P:z P:x P:z P:y P:x P:y P:x P:z P:z P:z P:z P:y P:y P:x P:x P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 38 28 40 41 26 37 27 34 36 23 35 39 24 25 22 29 28 35 23 25 38 37 25 35 40 26 37 23 26 40 18 32 22 27 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.599 2.00 819 A 3.52 3.44 3.36 3.29 3.29 3.27 3.27 3.25 3.19 3.19 3.18 3.15 3.13 3.13 3.07 3.06 2.79 2.72 2.60 2.55 2.31 2.29 2.23 2.21 2.21 2.17 2.15 2.13 2.12 2.11 2.01 2.00 1.61 1.58 1.57 1.48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:x P:y P:y P:z P:z P:x P:x P:x P:x P:y P:x P:x P:z P:y P:z P:y P:z P:y P:x P:z P:y P:x P:x P:z P:x P:x P:x P:x P:x P:z P:y P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 40 31 40 38 18 32 29 39 39 31 33 41 21 30 32 26 33 38 30 41 27 29 20 28 27 18 19 28 20 26 21 19 27 20 19 28 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.592 2.00 820 A 6.39 6.37 5.93 5.86 4.58 4.51 4.26 4.25 2.42 2.39 2.31 2.29 1.93 1.85 1.81 1.80 1.79 1.74 1.62 1.59 1.20 1.15 1.11 1.11 1.09 1.07 1.05 1.05 1.05 1.04 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:y P:y P:y P:z P:z P:y P:y P:z P:z P:x P:x P:z P:x P:z P:x P:y P:y P:y P:z P:y P:z P:x P:x P:x P:x P:x P:x P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 35 37 34 36 24 22 23 25 35 37 34 36 22 24 24 25 22 23 25 23 31 40 32 39 31 40 33 39 30 38 32 41 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -3.744 0.00 821 A 6.78 6.62 4.62 4.60 4.49 4.39 3.89 3.84 2.37 2.29 2.24 2.16 2.12 2.10 2.09 2.01 1.88 1.82 1.70 1.68 1.67 1.65 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 D:z2 D:z2 D:z2 D:x2-y2 D:x2-y2 D:z2 D:x2-y2 D:x2-y2 D:xz D:xy D:xz D:xy D:yz D:yz D:yz D:yz D:xy D:xy D:xz D:xz D:z2 D:z2 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 3 4 2 11 12 5 13 10 13 2 10 5 13 2 10 5 3 4 11 12 11 12 W W W W W W W W W W W W W W W W W W W W W W -3.728 0.00 822 A 8.80 8.17 4.75 4.61 4.51 4.44 2.36 2.35 2.24 2.21 2.00 1.79 1.75 1.65 1.60 1.55 1.44 1.43 1.04 1.01 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 1 D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 D:z2 D:z2 D:yz D:yz D:yz D:yz D:z2 D:z2 D:z2 D:x2-y2 D:x2-y2 D:z2 D:x2-y2 D:x2-y2 P:z P:y -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 7 9 8 6 8 6 7 8 6 9 4 3 5 12 11 2 10 13 35 36 W W W W W W W W W W W W W W W W W W O O -3.344 0.00 823 A 6.24 6.21 4.85 4.70 4.46 3.60 3.34 2.84 2.60 2.44 2.43 2.28 2.13 1.99 1.86 1.80 1.67 1.52 1.34 1.33 1.32 1.25 1.17 1.17 1.15 1.10 1.05 1.03 1.02 1.00 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 1 1 3 3 1 3 1 3 3 1 1 D:z2 D:x2-y2 D:x2-y2 D:z2 D:z2 D:z2 D:xz D:xz D:xy D:x2-y2 D:yz D:z2 D:xy D:xy D:yz D:x2-y2 D:yz D:xy P:y P:x P:x D:xz D:xz P:x D:z2 P:z D:z2 D:yz P:z P:x -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 0.80 0.80 1.33 1.33 3 11 13 5 4 2 13 11 5 12 13 11 3 2 5 10 2 4 27 41 39 10 12 31 13 39 12 10 29 30 W W W W W W W W W W W W W W W W W W O O O W W O W O W W O O -3.332 0.00 824 A 11.64 11.08 4.90 4.15 3.55 3.46 2.82 2.82 2.28 2.03 1.90 1.72 1.68 1.68 1.63 1.49 1.44 1.32 1.31 1.30 1.27 1.18 1.13 1.02 3 3 3 3 3 3 3 3 3 1 1 1 3 3 3 1 3 3 1 3 1 1 3 3 D:x2-y2 D:x2-y2 D:z2 D:z2 D:yz D:yz D:x2-y2 D:x2-y2 D:xy P:z P:z P:z D:xz D:z2 D:xy P:z D:z2 D:yz P:x D:xz P:x P:z D:yz D:z2 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.80 9 7 4 2 9 7 10 12 2 35 37 25 10 3 4 23 5 10 25 12 23 40 2 12 W W W W W W W W W O O O W W W O W W O W O O W W -3.326 0.00 825 A 6.49 6.29 6.28 6.09 3.66 3.59 3.34 3.33 2.60 2.54 2.13 1.89 1.77 1.76 1.64 1.63 1.56 1.44 1.43 1.36 1.33 1.31 1.31 1.16 1.11 1.11 3 3 3 3 3 3 3 3 3 3 1 1 3 3 3 1 1 3 3 3 1 3 1 3 3 1 D:z2 D:x2-y2 D:z2 D:x2-y2 D:yz D:yz D:z2 D:x2-y2 D:z2 D:x2-y2 P:y P:y D:x2-y2 D:xz D:z2 P:y P:y D:xy D:xz D:x2-y2 P:x D:z2 P:x D:yz D:xy P:y -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 1.33 6 6 8 8 6 8 3 12 5 10 34 36 11 10 4 24 22 5 12 13 22 2 24 5 3 31 W W W W W W W W W W O O W W W O O W W W O W O W W O -2.464 0.00 826 A 10.38 9.81 6.55 5.90 4.85 4.44 4.15 4.12 4.02 3.99 1.30 1.18 1.01 3 3 3 3 3 3 3 3 3 3 1 1 1 D:x2-y2 D:x2-y2 D:z2 D:z2 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W -2.458 0.00 828 A 4.04 3.97 3.81 3.47 3.40 3.38 3.05 2.93 2.74 2.56 2.54 2.54 2.50 2.24 2.16 2.13 2.01 1.94 1.90 1.87 1.79 1.68 1.65 1.63 1.61 1.22 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 3 1 3 1 3 1 3 3 D:x2-y2 D:x2-y2 D:z2 D:x2-y2 D:z2 D:x2-y2 D:xz D:xz D:xz D:xy D:z2 D:z2 D:xz D:xy D:xy D:xy P:y D:z2 D:yz P:y D:z2 P:y D:yz P:y D:yz D:yz -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 11 10 4 13 3 12 13 10 11 4 5 2 12 3 5 2 36 13 3 34 10 22 4 24 5 2 W W W W W W W W W W W W W W W W O W W O W O W O W W -2.364 0.00 829 A 6.62 6.59 6.54 4.89 3.84 2.90 2.90 2.89 2.87 2.61 2.52 2.49 2.44 2.34 2.00 1.85 1.80 1.80 1.75 1.68 1.67 1.67 1.58 1.49 1.44 1.34 1.24 1.23 1.21 1.14 1.05 3 3 3 3 3 3 3 1 3 3 3 3 1 3 1 3 1 3 1 1 1 3 1 3 1 3 3 1 1 1 1 D:x2-y2 D:x2-y2 D:z2 D:z2 D:x2-y2 D:xy D:xy P:z D:x2-y2 D:yz D:z2 D:xz P:y D:yz P:y D:yz P:z D:z2 P:x P:z P:x D:xz P:y D:x2-y2 P:x D:x2-y2 D:yz P:x P:x P:y P:y -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 0.80 1.33 1.33 1.33 1.33 5 3 12 6 10 12 6 46 8 6 8 5 45 10 52 12 48 10 52 52 50 8 43 12 43 4 3 45 46 50 48 W W W W W W W O W W W W O W O W O W O O O W O W O W W O O O O -2.347 0.00 830 A 5.41 4.84 4.69 4.68 3.72 3.55 3.48 3.13 2.86 2.67 2.51 2.43 2.42 2.42 2.21 2.10 1.94 1.81 1.80 1.68 1.68 1.61 1.47 1.43 1.32 1.29 1.27 1.25 1.24 1.17 1.10 1.08 3 3 3 3 3 1 3 3 3 3 3 3 1 1 3 3 3 1 1 3 3 1 1 3 1 3 1 3 1 1 3 1 D:x2-y2 D:yz D:x2-y2 D:z2 D:z2 P:y D:xy D:xy D:xz D:yz D:x2-y2 D:xz P:y P:y 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D:z2 D:xz D:z2 D:yz D:yz P:z D:x2-y2 P:z D:xy -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 11 13 8 4 2 6 13 4 44 42 46 6 6 4 2 48 8 2 11 13 53 51 53 42 51 12 7 6 11 8 51 11 48 2 W W W W W W W W O O O W W W W O W W W W O O O O O W W W W W O W O W -2.329 0.00 832 A 4.58 4.47 4.31 4.00 3.73 3.54 3.38 3.10 3.05 2.99 2.85 2.83 2.78 2.75 2.66 2.63 2.58 2.55 2.55 2.42 2.36 2.20 1.67 1.58 1.49 1.43 1.24 1.17 1.15 1.09 1.01 3 3 3 3 3 3 3 1 3 3 1 3 1 1 3 1 3 3 3 1 3 3 3 1 1 1 3 3 3 1 3 D:z2 D:z2 D:xz D:yz D:xy D:yz D:xz P:y D:x2-y2 D:x2-y2 P:z D:xy P:y P:z D:yz P:x D:z2 D:xy D:xz P:x D:z2 D:x2-y2 D:yz P:z P:y P:x D:x2-y2 D:x2-y2 D:xz P:y 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-4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 3 12 11 11 10 50 12 51 53 8 5 52 13 9 7 13 4 6 13 10 10 10 13 2 2 43 9 W W W W W O W O O W W O W W W W W W W W W W W W W O W -2.083 0.00 834 A 4.68 4.49 4.28 3.74 3.59 3.11 3.01 2.67 2.52 2.43 2.42 2.42 2.39 2.24 2.24 2.03 1.93 1.93 1.89 1.64 1.53 1.42 1.32 1.32 1.28 1.27 1.14 1.11 3 3 3 3 1 1 1 3 3 1 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 3 1 3 D:yz D:xz D:xz D:yz P:z P:z P:z D:z2 D:xz P:z D:yz D:z2 D:z2 D:xz D:yz D:z2 D:x2-y2 D:xy D:x2-y2 D:x2-y2 D:z2 D:yz D:xz P:x D:x2-y2 D:yz P:x D:x2-y2 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 3 4 3 4 43 44 45 12 2 42 8 10 2 5 5 5 10 5 9 12 7 6 13 50 6 2 52 7 W W W W O O O W W O W W W W W W W W W W W W W O W W O W -2.072 0.00 835 A 5.04 4.65 4.58 4.09 3.37 3.17 3.13 2.92 2.90 2.63 2.57 2.56 2.26 1.90 1.87 1.68 1.52 1.44 1.40 1.29 1.25 1.24 1.22 1.21 1.17 1.09 1.05 3 3 3 3 1 3 1 3 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 1 D:xy D:xz D:xy D:xz P:x D:z2 P:x D:z2 P:x P:x D:x2-y2 D:xz D:x2-y2 D:x2-y2 D:xy D:xz D:xy D:xz D:x2-y2 D:yz D:yz D:xy D:yz D:z2 D:yz P:z P:z -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 6 9 8 7 48 11 49 13 46 47 4 8 2 8 9 10 7 6 5 10 6 3 2 12 9 51 53 W W W W O W O W O O W W W W W W W W W W W W W W W O O -1.914 0.00 836 A 10.34 7.66 6.63 5.56 5.08 4.27 3.39 2.93 2.92 2.54 2.49 2.38 2.15 1.72 1.47 1.38 1.36 1.35 1.23 1.15 1.08 1.07 3 3 3 3 3 3 3 1 3 1 1 1 3 3 1 3 1 1 3 3 1 1 D:z2 D:z2 D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 P:x D:x2-y2 P:x P:z P:z D:yz D:z2 P:x D:z2 P:x P:x D:yz D:z2 P:x P:y -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.80 1.33 1.33 12 10 4 3 2 10 5 50 12 52 50 52 10 8 44 6 42 43 5 9 45 44 W W W W W W W O W O O O W W O W O O W W O O -1.909 0.00 837 A 9.29 9.27 7.31 7.10 4.21 3.42 3.38 2.71 2.43 2.24 2.16 2.14 2.08 1.88 1.86 1.76 1.75 1.57 1.44 1.41 1.35 1.18 1.16 1.15 1.08 1.05 1.03 3 3 3 3 3 1 1 3 3 3 3 1 3 1 1 3 1 3 3 1 1 1 1 3 1 1 3 D:x2-y2 D:x2-y2 D:z2 D:z2 D:z2 P:z P:z D:z2 D:yz D:yz D:x2-y2 P:y D:x2-y2 P:y P:x D:x2-y2 P:x D:x2-y2 D:x2-y2 P:y P:y P:x P:z D:x2-y2 P:z P:x D:yz -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 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1.33 1.33 1.33 1.33 1.33 0.80 9 4 7 11 2 13 49 47 13 7 9 9 7 11 53 51 53 51 42 44 49 42 47 44 2 W W W W W W O O W W W W W W O O O O O O O O O O W -1.771 0.00 839 A 4.82 4.79 4.57 4.38 3.64 3.64 3.36 3.36 3.25 3.24 2.80 2.60 2.57 2.41 2.05 1.93 1.85 1.85 1.80 1.76 1.69 1.66 1.63 1.62 1.60 1.55 1.43 1.28 1.26 1.07 3 3 3 3 3 1 1 1 1 3 3 3 3 3 1 1 3 3 3 3 3 3 1 3 3 1 3 3 3 3 D:yz D:yz D:xy D:xy D:xy P:y P:y P:y P:y D:xy D:yz D:xz D:xz D:yz P:z P:z D:z2 D:z2 D:xz D:yz D:x2-y2 D:xz P:z D:yz D:x2-y2 P:z D:z2 D:z2 D:xz D:xz -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 11 12 11 12 13 51 52 53 50 10 4 4 3 3 44 43 13 5 2 10 10 5 42 13 13 45 10 2 13 10 W W W W W O O O O W W W W W O O W W W W W W O W W O W W W W -1.759 0.00 840 A 5.89 5.89 5.57 5.40 3.78 3.62 3.52 3.46 2.83 2.53 2.35 2.28 2.26 2.20 2.05 2.03 1.99 1.90 1.89 1.89 1.81 1.74 1.70 1.62 1.35 1.23 1.22 3 3 3 3 1 1 1 1 3 3 3 3 3 3 3 3 3 1 1 1 1 3 3 3 3 3 3 D:xy D:xz D:xy D:xz P:x P:x P:x P:x D:yz D:yz D:xy D:xz D:xz D:xy D:xz D:xz D:z2 P:z P:z P:z P:z D:z2 D:xz D:xz D:x2-y2 D:yz D:yz -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 6 9 8 7 49 46 47 48 4 3 9 6 4 7 3 8 5 44 42 45 43 2 2 5 6 2 5 W W W W O O O O W W W W W W W W W O O O O W W W W W W -1.620 0.00 841 A 5.81 5.66 5.48 5.15 5.00 3.12 2.68 2.60 2.02 1.91 1.77 1.65 1.55 1.45 1.42 1.40 1.33 1.27 1.26 1.24 1.21 1.21 1.11 1.11 3 3 3 3 3 3 3 3 3 3 1 3 3 1 3 3 3 1 3 1 1 1 3 3 D:z2 D:x2-y2 D:x2-y2 D:z2 D:z2 D:x2-y2 D:yz D:yz D:z2 D:z2 P:z D:xz D:z2 P:z D:yz D:z2 D:x2-y2 P:y D:xz P:z P:x P:x D:x2-y2 D:xy -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 0.80 0.80 6 6 8 8 2 12 8 6 5 4 30 10 12 33 12 11 10 34 12 40 30 40 11 4 W W W W W W W W W W O W W O W W W O W O O O W W -1.613 0.00 842 A 10.72 10.22 3.83 2.95 2.82 2.74 2.44 1.79 1.64 1.62 1.59 1.54 1.33 1.31 1.27 1.22 1.21 1.19 1.13 1.12 1.08 1.05 1.05 1.02 1.02 3 3 3 3 3 3 3 3 3 1 3 1 3 3 3 1 1 1 1 3 1 3 3 1 1 D:x2-y2 D:x2-y2 D:z2 D:z2 D:yz D:yz D:x2-y2 D:z2 D:z2 P:y D:x2-y2 P:y D:yz D:xy D:z2 P:x P:y P:x P:z D:xy P:x D:xy D:yz P:x P:y -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33 7 9 4 3 9 7 13 13 2 41 10 38 4 2 10 41 32 32 35 5 38 4 3 31 31 W W W W W W W W W O W O W W W O O O O W O W W O O -1.602 0.00 843 A 6.10 5.82 5.60 5.02 4.88 4.18 3.57 3.23 2.22 1.99 1.98 1.98 1.44 1.44 1.43 1.30 1.28 1.12 1.09 1.07 1.05 3 3 3 3 3 3 3 3 3 3 3 3 1 3 3 3 1 1 1 1 3 D:z2 D:x2-y2 D:z2 D:x2-y2 D:x2-y2 D:x2-y2 D:z2 D:z2 D:xy D:xy D:xz D:xz P:x D:xy D:xz D:xz P:x P:x P:y P:x D:xy -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 5 11 3 13 10 12 2 4 5 3 11 13 36 2 12 10 37 35 36 34 4 W W W W W W W W W W W W O W W W O O O O W -1.159 0.00 844 A 2.74 2.67 2.61 2.42 2.29 1.99 1.96 1.93 1.92 1.88 1.88 1.72 1.69 1.61 1.60 1.60 1.47 1.43 1.40 1.31 1.30 1.26 1.26 1.25 1.24 1.17 1.16 1.16 1.13 1.03 1.02 1.00 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 1 1 D:xy D:xy D:xz D:xz S D:x2-y2 D:x2-y2 D:yz D:z2 D:z2 D:xz D:yz D:yz D:xz D:x2-y2 D:yz D:yz D:xy D:xy D:x2-y2 D:xz D:yz D:xz D:yz D:yz D:xy D:z2 D:z2 D:xy P:y P:y P:z -4.382 -4.382 -4.382 -4.382 -15.778 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 0.80 0.80 0.80 0.80 2.00 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 3 4 11 12 1 9 7 8 2 5 10 9 6 13 13 12 7 2 5 10 5 4 2 11 3 13 8 6 10 41 38 30 W W W W P W W W W W W W W W W W W W W W W W W W W W W W W O O O -1.076 0.00 845 A 6.71 5.97 5.61 5.54 5.45 5.13 4.41 3.93 2.03 1.99 1.95 1.87 1.66 1.61 1.46 1.39 1.37 1.35 1.32 1.28 1.26 1.17 1.16 1.06 3 3 3 3 3 3 3 3 3 1 3 1 3 3 1 1 3 3 1 3 1 1 1 3 D:x2-y2 D:x2-y2 D:x2-y2 D:z2 D:x2-y2 D:z2 D:z2 D:z2 D:yz P:z D:yz P:z D:x2-y2 D:x2-y2 P:y P:x D:x2-y2 D:x2-y2 P:y D:yz P:x P:x P:x D:yz -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33 1.33 0.80 3 4 2 8 5 6 7 9 7 48 9 46 6 8 47 43 7 9 49 6 45 44 42 8 W W W W W W W W W O W O W W O O W W O W O O O W -1.072 0.00 846 A 7.55 6.62 5.82 4.90 3.55 3.34 3.06 2.86 2.66 2.66 2.43 2.10 1.58 1.48 1.47 1.40 1.26 1.24 1.20 1.18 1.16 1.11 3 3 3 3 3 3 3 3 3 3 3 3 1 1 1 1 3 1 3 1 1 1 D:z2 D:z2 D:z2 D:z2 D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 P:x P:z P:z P:x D:z2 P:z D:z2 P:z P:x P:x -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 12 10 11 13 5 2 10 12 3 4 13 11 50 52 50 52 7 51 9 53 51 53 W W W W W W W W W W W W O O O O W O W O O O -0.980 0.00 847 A 6.62 6.44 4.29 4.18 4.00 2.99 2.87 2.80 2.49 2.41 2.23 2.13 2.05 1.82 1.75 1.63 1.40 1.39 1.36 1.28 1.28 1.23 1.23 1.12 1.07 1.02 3 3 3 3 3 1 1 3 1 3 1 1 3 3 1 3 1 3 1 3 3 3 3 1 3 3 D:xy D:xz D:yz D:yz D:xz P:y P:x D:xy P:x D:yz P:z P:z D:xz D:xy P:y D:xz P:y D:xy P:z D:xy D:x2-y2 D:x2-y2 D:x2-y2 P:x D:xz D:xy -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 12 7 12 5 5 52 23 7 47 3 21 45 3 5 28 9 50 6 43 13 2 10 5 49 10 10 W W W W W O O W O W O O W W O W O W O W W W W O W W -0.970 0.00 848 A 7.95 6.48 3.91 3.46 3.38 3.16 3.12 2.89 2.76 2.73 2.66 2.07 1.90 1.82 1.80 1.68 1.55 1.51 1.50 1.48 1.41 1.33 1.24 1.13 1.08 1.07 1.00 3 3 3 1 3 3 3 1 3 3 3 3 1 1 1 1 3 3 3 1 3 1 1 1 3 3 1 D:xy D:xy D:yz P:x D:xz D:yz D:xz P:x D:xy D:yz D:xz D:yz P:z P:y P:x P:z D:xz D:z2 D:yz P:y D:z2 P:y P:z P:z D:z2 D:z2 P:x -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 0.80 0.80 1.33 8 6 10 48 4 4 8 46 10 13 6 3 44 26 24 20 3 4 12 50 3 29 19 43 2 10 22 W W W O W W W O W W W W O O O O W W W O W O O O W W O -0.953 0.00 849 A 6.31 6.01 4.69 4.21 3.35 2.93 2.93 2.60 2.36 2.20 2.11 2.10 2.02 1.93 1.79 1.78 1.75 1.75 1.74 1.68 1.39 1.37 1.32 1.13 1.10 1.09 3 3 3 3 3 1 3 3 1 3 1 3 1 1 1 3 1 3 3 3 3 3 1 3 3 3 D:xy D:xz D:xz D:yz D:yz P:y D:xz D:xz P:z D:xy P:y D:xy P:x P:y P:x D:xz P:z D:xy D:yz D:xy D:yz D:xz P:z D:xy D:x2-y2 D:x2-y2 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 11 9 2 2 11 51 4 3 42 13 27 9 25 53 49 13 18 10 4 2 13 6 44 6 13 3 W W W W W O W W O W O W O O O W O W W W W W O W W W -0.856 0.00 850 A 7.42 7.01 6.70 4.80 2.10 1.93 1.77 1.73 1.66 1.62 1.61 1.51 1.36 1.34 1.34 1.33 1.31 1.30 1.30 1.27 1.22 1.19 1.11 1.11 1.02 3 3 3 3 3 3 3 3 3 3 3 1 1 3 1 1 3 1 1 3 3 3 3 1 1 D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 D:xz D:yz D:yz D:z2 D:yz D:xy D:xz P:y P:y D:xy P:y P:x D:xz P:y P:y D:z2 D:xy D:x2-y2 D:z2 P:x P:x -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 0.80 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3.68 3.27 3.09 2.31 2.01 1.99 1.98 1.95 1.91 1.89 1.81 1.71 1.71 1.55 1.51 1.45 1.45 1.39 1.37 1.36 1.30 1.28 1.20 1.17 1.16 1.06 1.06 1.05 1.03 1.00 3 3 3 3 3 3 3 3 3 3 3 1 1 3 3 3 3 3 3 1 3 1 3 1 3 3 1 3 1 3 3 1 D:z2 D:z2 D:z2 D:z2 D:x2-y2 D:x2-y2 D:x2-y2 D:yz D:xz D:x2-y2 D:xy P:y P:y D:xz D:yz D:x2-y2 D:xy D:yz D:yz P:z D:x2-y2 P:y D:xz P:z D:x2-y2 D:z2 P:y D:yz P:y D:yz D:yz P:y -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 0.80 1.33 8 9 7 6 5 4 3 11 5 7 11 47 39 7 7 13 13 13 8 48 8 41 3 21 2 12 51 3 53 6 4 45 W W W W W W W W W W W O O W W W W W W O W O W O W W O W O W W O -0.748 0.00 853 A 5.38 4.65 4.12 3.96 3.25 3.15 2.74 2.61 2.28 2.12 2.07 1.99 1.78 1.73 1.57 1.56 1.40 1.22 1.16 1.08 1.08 1.08 1.07 1.04 1.02 1.01 1.01 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 3 3 1 1 1 3 1 1 3 1 1 3 D:x2-y2 D:z2 D:x2-y2 D:xy D:xz D:z2 D:yz D:yz D:xz D:xz D:yz D:z2 D:yz P:x D:xy D:xy D:z2 P:z P:x P:y D:xz P:z P:z D:z2 P:y P:y D:yz -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.80 3 13 5 6 7 11 12 3 2 6 2 9 13 22 9 12 10 53 46 28 5 32 18 7 29 40 4 W W W W W W W W W W W W W O W W W O O O W O O W O O W -0.738 0.00 854 A 6.69 5.73 3.26 3.26 3.07 2.83 2.68 2.25 2.07 2.07 2.04 1.79 1.78 1.77 1.76 1.75 1.68 1.63 1.62 1.53 1.52 1.48 1.48 1.26 1.23 1.10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 1 3 1 3 3 1 3 1 1 1 D:z2 D:xy D:yz D:xy D:x2-y2 D:yz D:z2 D:xz D:z2 D:z2 D:yz D:xz D:xz D:xy D:x2-y2 P:x P:y D:xy P:x D:xz D:x2-y2 P:y D:x2-y2 P:z P:z P:y -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.80 0.80 1.33 0.80 1.33 1.33 1.33 10 8 4 11 2 11 9 5 12 7 5 9 2 7 10 24 51 12 48 8 4 27 9 21 50 39 W W W W W W W W W W W W W W W O O W O W W O W O O O -0.720 0.00 855 A 4.68 4.52 3.66 3.66 3.52 3.29 2.98 2.94 2.91 2.86 2.02 1.82 1.66 1.62 1.53 1.49 1.49 1.46 1.38 1.38 1.36 1.35 1.32 1.32 1.22 1.21 1.14 1.11 1.06 1.04 1.04 1.03 3 3 3 3 3 3 3 3 3 3 1 3 1 3 3 3 3 1 1 3 3 3 1 1 3 1 3 1 1 3 3 1 D:xy D:x2-y2 D:xz D:z2 D:xz D:xy D:z2 D:yz D:xz D:x2-y2 P:y D:x2-y2 P:x D:x2-y2 D:yz D:z2 D:yz P:y P:z D:x2-y2 D:yz D:xz P:x P:z D:x2-y2 P:z D:yz P:y P:x D:xy D:xy P:x -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 0.80 1.33 10 4 3 8 4 13 6 10 9 2 26 3 37 11 3 13 13 50 19 8 11 8 35 43 13 48 8 29 44 9 6 53 W W W W W W W W W W O W O W W W W O O W W W O O W O W O O W W O -0.356 0.00 856 A 2.44 2.42 2.39 2.38 2.31 2.31 2.27 2.19 2.10 2.05 2.00 1.93 1.87 1.69 1.29 1.22 1.17 1.12 1.12 1.11 1.09 1.06 1.05 1.04 1.04 1.03 1.03 1.01 1.01 1.00 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 1 1 3 3 1 D:yz D:xz D:xy D:yz D:xz D:yz D:xz D:yz D:xy D:xy D:xz D:z2 D:z2 D:xy D:xy D:xy D:xz D:xz D:x2-y2 D:x2-y2 D:xz D:x2-y2 D:xz P:x S P:y P:y D:xy D:xy P:z -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -15.778 -9.955 -9.955 -4.382 -4.382 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 2.00 1.33 1.33 0.80 0.80 1.33 2 9 8 13 7 10 4 5 11 6 3 3 4 12 10 13 5 13 11 12 10 7 2 22 1 28 27 9 5 20 W W W W W W W W W W W W W W W W W W W W W W W O P O O W W O 0.069 0.00 857 A 6.32 4.98 3.23 3.10 3.06 2.92 2.88 2.86 2.84 2.64 2.47 2.32 2.22 2.22 2.05 1.97 1.79 1.58 1.52 1.45 1.36 1.34 1.30 1.22 -1.19 -1.19 1.18 1.14 1.12 1.10 1.10 1.07 1.00 7 7 2 6 7 7 7 2 7 7 7 2 7 6 2 2 7 2 2 2 2 1 2 2 2 4 1 2 6 2 7 6 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 1.678 1.678 3.073 -6.463 1.678 1.678 1.678 3.073 1.678 1.678 1.678 3.073 1.678 -6.463 3.073 3.073 1.678 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 3.817 -6.581 3.073 -6.463 3.073 1.678 -6.463 3.073 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 2.00 0.00 0.00 2.00 0.00 12 2 138 12 11 6 7 150 13 9 8 162 3 2 164 165 5 163 153 172 124 138 140 152 141 1 150 158 8 166 10 13 212 W W H W W W W H W W W H W W H H W H H H H H H H H P H H W H W W H 0.226 0.00 858 A 6.48 5.05 4.56 3.81 3.66 3.16 2.63 2.55 2.43 2.25 -2.15 2.14 2.12 2.07 2.04 1.89 1.86 1.85 1.84 1.75 1.64 -1.52 1.50 1.49 1.47 1.33 1.32 1.27 1.25 1.25 -1.15 1.13 1.13 1.12 -1.12 1.10 1.08 1.08 1.07 -1.06 1.05 1.03 1.01 1.01 2 2 2 2 7 1 2 2 7 2 2 1 2 7 7 2 1 6 2 2 2 2 1 2 2 7 2 6 2 2 3 1 2 2 2 1 7 1 2 2 2 2 1 7 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:x S S S S S S S S S S S S S 3.073 3.073 3.073 3.073 1.678 -6.581 3.073 3.073 1.678 3.073 3.073 -6.581 3.073 1.678 1.678 3.073 -6.581 -6.463 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 1.678 3.073 -6.463 3.073 3.073 2.910 -6.581 3.073 3.073 3.073 -6.581 1.678 -6.581 3.073 3.073 3.073 3.073 -6.581 1.678 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 2.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 150 138 172 165 3 150 212 167 12 162 141 138 149 10 13 169 172 3 195 168 188 157 165 130 131 2 133 12 151 199 1 212 189 144 191 167 9 149 140 146 171 200 188 8 H H H H W H H H W H H H H W W H H W H H H H H H H W H W H H P H H H H H W H H H H H H W 0.294 0.00 859 A 4.99 4.81 4.26 4.21 3.89 3.77 -2.66 2.52 2.50 2.48 -2.30 -2.25 2.24 -2.18 2.12 2.09 2.05 1.96 1.88 1.82 1.80 1.73 1.72 1.72 1.68 1.59 1.55 1.49 1.47 1.37 1.27 -1.24 1.23 1.19 1.19 1.13 1.11 1.09 1.08 1.05 -1.04 2 2 2 2 2 2 2 2 2 2 2 2 7 2 2 1 1 2 2 7 1 1 2 2 1 7 2 1 7 1 2 1 7 2 2 6 2 1 1 2 3 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:y 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 1.678 3.073 3.073 -6.581 -6.581 3.073 3.073 1.678 -6.581 -6.581 3.073 3.073 -6.581 1.678 3.073 -6.581 1.678 -6.581 3.073 -6.581 1.678 3.073 3.073 -6.463 3.073 -6.581 -6.581 3.073 2.910 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 2.00 0.00 1.00 1.00 0.00 0.00 133 132 113 131 136 114 123 124 108 137 106 116 3 122 118 113 132 129 134 9 133 114 152 163 131 5 139 136 7 108 109 123 2 128 112 3 125 134 152 119 1 H H H H H H H H H H H H W H H H H H H W H H H H H W H H W H H H W H H W H H H H P 0.349 0.00 860 A 4.32 4.24 4.00 3.92 3.87 3.23 2.86 -2.70 2.70 2.62 2.46 2.41 1.97 -1.96 1.82 1.80 1.75 -1.73 1.65 1.62 1.62 1.60 -1.58 1.55 1.51 1.48 1.40 1.36 1.31 1.28 1.27 1.25 1.23 1.21 1.19 -1.15 1.14 1.06 1.03 1.02 2 2 2 2 2 2 2 2 2 1 3 1 2 2 2 1 2 2 1 1 1 2 2 2 4 2 2 2 3 1 3 2 7 2 1 2 3 2 2 3 S S S S S S S S S S S S S S S S S S S S S S S S S S S S D:x2-y2 S D:x2-y2 S S S S S D:xz S S D:xy 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 -15.778 -6.581 3.073 3.073 3.073 -6.581 3.073 3.073 -6.581 -6.581 -6.581 3.073 3.073 3.073 3.817 3.073 3.073 3.073 -4.382 -6.581 -4.382 3.073 1.678 3.073 -6.581 3.073 -4.382 3.073 3.073 -4.382 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 2.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 1.00 0.80 0.00 0.00 0.00 1.00 0.00 0.80 0.00 0.00 0.80 195 188 205 194 187 199 203 179 183 188 1 195 208 191 181 187 212 190 194 183 199 186 196 193 1 200 150 198 6 205 8 177 4 172 203 182 12 185 192 5 H H H H H H H H H H P H H H H H H H H H H H H H P H H H W H W H W H H H W H H W 0.385 0.00 861 A 6.23 4.75 3.94 3.78 3.53 3.19 2.92 2.86 2.83 2.72 2.64 2.31 2.28 2.21 1.99 1.98 1.92 1.81 1.65 1.64 1.56 1.55 1.51 1.51 1.46 1.37 1.36 1.36 1.36 -1.30 1.21 1.19 1.16 -1.12 1.06 1.05 -1.03 1.02 2 2 2 2 2 2 7 2 2 2 1 1 1 2 6 2 1 2 2 2 1 1 2 1 1 2 2 1 2 2 1 2 2 2 2 2 3 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:y S S S S S S S S 3.073 3.073 3.073 3.073 3.073 3.073 1.678 3.073 3.073 3.073 -6.581 -6.581 -6.581 3.073 -6.463 3.073 -6.581 3.073 3.073 3.073 -6.581 -6.581 3.073 -6.581 -6.581 3.073 3.073 -6.581 3.073 5.519 -6.581 3.073 3.073 3.073 3.073 3.073 11.266 3.073 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 2.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 160 176 154 175 152 159 2 156 155 153 160 154 152 168 2 138 176 161 140 165 159 153 170 175 156 173 163 155 131 78 161 174 164 148 133 114 84 113 H H H H H H W H H H H H H H W H H H H H H H H H H H H H H C H H H H H H C H 0.432 0.00 862 A 2.93 2.25 2.03 1.99 1.99 1.95 1.90 1.88 1.88 1.80 1.79 1.70 1.68 1.67 1.66 1.51 1.46 1.30 1.29 1.24 -1.22 1.21 1.21 1.21 1.19 1.16 1.15 1.12 1.12 1.09 1.07 1.01 1.01 7 2 3 2 3 3 6 7 3 3 3 3 3 3 3 2 3 2 1 3 3 2 3 2 2 2 3 6 2 7 2 2 3 S S D:yz S D:xy D:xy S S D:xy D:yz D:x2-y2 D:z2 D:z2 D:yz D:yz S D:x2-y2 S S D:z2 P:z S D:xz S S S D:xy S S S S S D:xy 1.678 3.073 -4.382 3.073 -4.382 -4.382 -6.463 1.678 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 3.073 -4.382 3.073 -6.581 -4.382 2.910 3.073 -4.382 3.073 3.073 3.073 -4.382 -6.463 3.073 1.678 3.073 3.073 -4.382 0.00 0.00 0.80 0.00 0.80 0.80 2.00 0.00 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.00 0.80 0.00 1.00 0.80 0.00 0.00 0.80 0.00 0.00 0.00 0.80 2.00 0.00 0.00 0.00 0.00 0.80 12 158 5 162 10 5 12 6 12 10 8 4 12 7 3 151 10 164 158 2 1 159 8 153 128 152 4 6 169 10 167 138 3 W H W H W W W W W W W W W W W H W H H W P H W H H H W W H W H H W 0.446 0.00 863 A 2.53 2.47 2.26 2.19 1.70 1.56 1.47 1.41 1.40 1.38 1.36 1.31 1.31 1.29 1.28 1.24 1.18 1.17 1.17 1.15 1.14 1.12 1.10 1.06 1.01 1.01 3 3 3 7 3 2 3 2 3 3 2 6 3 3 2 3 3 3 2 3 3 3 2 2 3 3 D:xz D:xz D:xy S D:yz S D:x2-y2 S D:z2 D:xy S S D:x2-y2 D:xz S D:yz D:xz D:x2-y2 S D:xy D:z2 D:xz S S D:z2 D:xy -4.382 -4.382 -4.382 1.678 -4.382 3.073 -4.382 3.073 -4.382 -4.382 3.073 -6.463 -4.382 -4.382 3.073 -4.382 -4.382 -4.382 3.073 -4.382 -4.382 -4.382 3.073 3.073 -4.382 -4.382 0.80 0.80 0.80 0.00 0.80 0.00 0.80 0.00 0.80 0.80 0.00 2.00 0.80 0.80 0.00 0.80 0.80 0.80 0.00 0.80 0.80 0.80 0.00 0.00 0.80 0.80 6 8 11 5 2 138 13 158 11 13 152 5 10 10 162 4 12 4 136 3 3 2 159 172 9 8 W W W W W H W H W W H W W W H W W W H W W W H H W W 0.448 0.00 864 A 2.55 2.40 2.38 2.04 1.92 1.86 1.63 1.61 1.55 1.50 1.50 1.44 1.39 1.34 1.33 1.28 1.27 1.25 1.25 1.24 1.22 1.18 1.16 1.11 1.07 1.04 1.01 3 2 3 2 2 2 7 3 3 3 3 1 3 2 3 7 3 2 2 3 2 3 6 7 2 2 3 D:xy S D:xy S S S S D:z2 D:xz D:xz D:xz S D:x2-y2 S D:xz S D:xz S S D:xz S D:xz S S S S D:yz -4.382 3.073 -4.382 3.073 3.073 3.073 1.678 -4.382 -4.382 -4.382 -4.382 -6.581 -4.382 3.073 -4.382 1.678 -4.382 3.073 3.073 -4.382 3.073 -4.382 -6.463 1.678 3.073 3.073 -4.382 0.80 0.00 0.80 0.00 0.00 0.00 0.00 0.80 0.80 0.80 0.80 1.00 0.80 0.00 0.80 0.00 0.80 0.00 0.00 0.80 0.00 0.80 2.00 0.00 0.00 0.00 0.80 7 181 9 186 208 212 3 2 12 10 5 181 12 198 3 13 9 184 177 4 130 7 6 6 201 121 13 W H W H H H W W W W W H W H W W W H H W H W W W H H W 0.474 0.00 865 A 3.04 2.84 2.77 2.49 2.35 2.33 2.19 2.18 2.13 1.93 1.78 1.68 1.67 1.65 1.63 1.62 1.53 1.47 1.37 1.37 1.34 1.32 1.29 1.25 -1.24 1.23 1.20 1.17 -1.15 1.13 1.12 1.06 1.03 1.03 1.01 2 7 2 2 7 2 3 2 2 7 3 1 1 2 3 3 1 2 3 6 2 1 1 3 2 2 6 3 2 3 3 3 2 2 3 S S S S S S D:yz S S S D:yz S S S D:z2 D:xz S S D:yz S S S S D:z2 P:z S S D:yz P:z D:x2-y2 D:x2-y2 D:xz S S D:yz 3.073 1.678 3.073 3.073 1.678 3.073 -4.382 3.073 3.073 1.678 -4.382 -6.581 -6.581 3.073 -4.382 -4.382 -6.581 3.073 -4.382 -6.463 3.073 -6.581 -6.581 -4.382 5.519 3.073 -6.463 -4.382 5.519 -4.382 -4.382 -4.382 3.073 3.073 -4.382 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.80 1.00 1.00 0.00 0.80 0.80 1.00 0.00 0.80 2.00 0.00 1.00 1.00 0.80 0.00 0.00 2.00 0.80 0.00 0.80 0.80 0.80 0.00 0.00 0.80 124 6 132 118 13 105 9 137 121 12 13 105 118 134 7 3 124 107 11 13 162 132 121 5 59 119 6 5 57 3 9 5 153 112 6 H W H H W H W H H W W H H H W W H H W W H H H W C H W W C W W W H H W 0.486 0.00 866 A 3.01 3.01 2.66 2.47 2.38 2.35 2.34 2.25 2.15 2.11 1.95 1.92 1.90 1.87 1.74 1.68 1.66 1.62 1.62 1.59 1.51 1.50 1.47 1.42 1.36 1.35 1.30 1.29 1.28 1.26 1.26 1.20 1.18 1.16 1.14 1.13 1.10 1.09 1.09 1.08 1.03 1.02 1.02 2 2 2 7 2 2 2 2 2 2 6 2 2 2 2 2 2 1 1 2 2 2 2 1 1 2 2 2 7 2 2 2 1 1 1 2 7 1 1 2 1 2 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 3.073 3.073 3.073 1.678 3.073 3.073 3.073 3.073 3.073 3.073 -6.463 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 -6.581 3.073 3.073 3.073 3.073 -6.581 -6.581 3.073 3.073 3.073 1.678 3.073 3.073 3.073 -6.581 -6.581 -6.581 3.073 1.678 -6.581 -6.581 3.073 -6.581 3.073 3.073 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 128 212 117 3 125 167 186 112 203 208 3 126 109 169 210 149 205 117 128 164 137 201 153 212 112 136 185 144 7 139 135 168 186 144 153 118 10 208 167 180 125 163 166 H H H W H H H H H H W H H H H H H H H H H H H H H H H H W H H H H H H H W H H H H H H 0.502 0.00 867 A 4.27 4.01 3.53 3.26 2.70 2.70 2.50 2.32 2.31 2.26 2.25 2.22 1.85 1.71 1.59 1.59 1.52 1.46 1.42 1.40 1.39 1.39 1.38 -1.29 1.29 1.28 1.27 1.27 1.24 1.18 1.12 1.11 1.04 1.02 1.02 1.01 2 7 2 7 2 7 2 2 7 2 6 1 1 2 2 3 1 1 7 6 6 1 2 2 2 3 2 3 2 2 6 2 2 2 2 1 S S S S S S S S S S S S S S S D:x2-y2 S S S S S S S P:x S D:x2-y2 S D:xz S S S S S S S S 3.073 1.678 3.073 1.678 3.073 1.678 3.073 3.073 1.678 3.073 -6.463 -6.581 -6.581 3.073 3.073 -4.382 -6.581 -6.581 1.678 -6.463 -6.463 -6.581 3.073 5.519 3.073 -4.382 3.073 -4.382 3.073 3.073 -6.463 3.073 3.073 3.073 3.073 -6.581 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.00 1.00 0.00 0.00 0.80 1.00 1.00 0.00 2.00 2.00 1.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.00 2.00 0.00 0.00 0.00 0.00 1.00 168 11 173 5 154 8 144 158 7 172 11 168 144 114 109 6 154 158 9 5 8 173 143 74 105 13 121 13 136 163 7 166 146 160 129 109 H W H W H W H H W H W H H H H W H H W W W H H C H W H W H H W H H H H H 0.580 0.00 868 A 7.02 4.96 4.63 4.08 4.03 3.88 3.78 3.40 3.28 2.81 2.75 2.72 2.66 -2.62 2.59 -2.58 2.54 2.42 -2.15 2.13 2.04 1.98 1.88 -1.88 1.84 1.83 1.78 1.77 1.77 1.74 1.70 1.65 1.62 -1.61 -1.59 1.54 1.49 1.42 1.39 1.38 1.36 1.33 1.33 1.32 -1.28 1.27 -1.25 1.24 1.23 1.22 1.22 1.20 1.15 1.08 1.06 1.01 2 2 2 1 2 2 1 2 2 1 2 2 2 2 1 2 2 2 2 1 2 1 2 2 1 2 2 2 1 1 7 1 1 2 2 2 2 1 2 2 6 2 1 2 2 1 2 2 2 7 2 1 2 2 1 1 S S S S S S S S S S S S S P:z S S S S P:z S S S S P:z S S S S S S S S S P:z P:z S S S S S S S S S P:z S P:z S S S S S S S S S 3.073 3.073 3.073 -6.581 3.073 3.073 -6.581 3.073 3.073 -6.581 3.073 3.073 3.073 5.519 -6.581 3.073 3.073 3.073 5.519 -6.581 3.073 -6.581 3.073 5.519 -6.581 3.073 3.073 3.073 -6.581 -6.581 1.678 -6.581 -6.581 5.519 5.519 3.073 3.073 -6.581 3.073 3.073 -6.463 3.073 -6.581 3.073 5.519 -6.581 5.519 3.073 3.073 1.678 3.073 -6.581 3.073 3.073 -6.581 -6.581 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 2.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 200 189 184 200 203 205 189 185 199 184 167 169 198 91 185 191 153 177 89 177 181 203 161 95 180 180 175 149 153 181 10 199 205 92 100 151 164 198 162 121 10 105 167 183 93 169 90 109 210 13 158 161 197 206 149 109 H H H H H H H H H H H H H C H H H H C H H H H C H H H H H H W H H C C H H H H H W H H H C H C H H W H H H H H H 0.589 0.00 869 A 5.67 4.91 4.86 4.68 4.09 4.05 3.67 3.55 3.52 3.35 3.11 3.06 -3.04 2.74 2.69 2.68 2.57 2.54 2.42 2.39 -2.30 2.22 2.19 2.17 -2.17 2.16 2.14 -2.13 2.07 2.06 2.01 2.00 1.90 -1.79 -1.77 1.76 -1.76 1.75 1.68 -1.61 1.61 -1.59 1.58 1.57 1.50 1.47 1.44 1.40 -1.39 1.39 1.33 1.33 -1.32 1.30 1.29 -1.24 1.21 1.15 1.13 1.09 1.09 -1.07 -1.05 1.03 1.00 2 2 2 1 2 2 1 7 2 2 1 2 2 2 2 2 2 2 2 2 2 6 2 1 2 2 1 2 1 7 1 1 1 2 2 2 2 1 1 2 2 2 1 2 1 2 2 1 2 2 1 6 2 6 1 2 1 1 7 1 2 2 2 1 7 S S S S S S S S S S S S P:z S S S S S S S S S S S P:z S S P:z S S S S S S P:z S P:z S S P:z S P:z S S S S S S P:z S S S S S S S S S S S S S P:z S S 3.073 3.073 3.073 -6.581 3.073 3.073 -6.581 1.678 3.073 3.073 -6.581 3.073 5.519 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -6.463 3.073 -6.581 5.519 3.073 -6.581 5.519 -6.581 1.678 -6.581 -6.581 -6.581 3.073 5.519 3.073 5.519 -6.581 -6.581 5.519 3.073 5.519 -6.581 3.073 -6.581 3.073 3.073 -6.581 5.519 3.073 -6.581 -6.463 3.073 -6.463 -6.581 3.073 -6.581 -6.581 1.678 -6.581 3.073 3.073 5.519 -6.581 1.678 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 2.00 0.00 2.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 109 198 112 109 105 195 112 8 207 126 105 181 59 189 194 197 205 187 124 128 190 8 184 198 57 200 195 89 181 10 126 207 189 209 92 121 63 194 128 60 117 68 184 188 200 203 208 124 91 132 117 10 111 6 187 196 121 197 6 188 114 110 95 118 13 H H H H H H H W H H H H C H H H H H H H H W H H C H H C H W H H H H C H C H H C H C H H H H H H C H H W H W H H H H W H H H C H W 0.595 0.00 870 A 3.76 3.64 3.18 3.02 2.87 2.84 2.66 2.54 2.49 2.34 2.33 2.29 2.27 2.24 2.20 2.13 2.10 2.08 2.08 2.05 2.00 1.93 1.90 1.88 1.87 1.87 1.84 1.79 1.77 1.75 1.69 1.65 1.61 1.55 1.53 1.43 1.41 1.38 -1.36 1.36 1.34 1.25 1.25 1.21 -1.21 -1.20 1.19 1.19 1.19 1.17 1.17 1.15 1.14 1.11 1.09 1.09 1.06 1.03 -1.03 2 2 2 2 2 2 1 2 2 7 2 2 2 2 1 2 2 2 1 1 2 2 7 1 2 1 7 1 2 6 2 1 2 2 1 1 1 1 2 1 2 6 6 1 2 2 2 2 2 1 1 1 2 2 1 1 2 1 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:y S S S S S P:x P:x S S S S S S S S S S S S P:z 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 1.678 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 -6.581 -6.581 3.073 3.073 1.678 -6.581 3.073 -6.581 1.678 -6.581 3.073 -6.463 3.073 -6.581 3.073 3.073 -6.581 -6.581 -6.581 -6.581 5.519 -6.581 3.073 -6.463 -6.463 -6.581 5.519 5.519 3.073 3.073 3.073 -6.581 -6.581 -6.581 3.073 3.073 -6.581 -6.581 3.073 -6.581 5.519 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 2.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 2.00 2.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 188 208 183 117 199 158 188 178 151 8 152 112 125 133 183 207 159 173 117 178 128 126 9 158 195 208 4 199 109 8 186 152 131 194 151 195 159 186 89 112 154 4 9 125 90 92 161 113 172 194 109 180 139 180 133 128 105 113 57 H H H H H H H H H W H H H H H H H H H H H H W H H H W H H W H H H H H H H H C H H W W H C C H H H H H H H H H H H H C 0.672 0.00 871 A 4.85 4.22 3.59 3.45 3.18 2.93 2.83 2.71 2.54 2.49 2.46 2.46 2.34 2.20 2.20 2.16 2.13 2.09 2.05 2.04 2.02 -1.92 -1.84 1.81 1.78 1.77 1.77 1.77 -1.76 1.74 1.68 -1.67 1.61 1.57 1.56 1.53 1.52 1.52 1.49 1.48 1.39 1.38 -1.37 1.37 1.33 1.33 1.28 -1.24 1.22 1.21 1.21 1.18 1.16 1.16 1.12 1.12 1.11 -1.10 -1.07 1.06 1.06 1.05 -1.02 1.01 2 2 2 1 2 1 2 2 2 2 2 7 2 2 2 2 7 1 6 7 2 2 2 1 1 1 1 2 2 1 1 2 7 2 6 2 2 1 1 2 2 6 2 2 1 2 1 2 1 6 1 2 1 1 1 2 1 2 2 1 1 2 2 2 S S S S S S S S S S S S S S S S S S S S S P:x P:x S S S S S P:x S S P:x S S S S S S S S S S P:x S S S S P:x S S S S S S S S S P:x P:z S S S P:x S 3.073 3.073 3.073 -6.581 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 1.678 3.073 3.073 3.073 3.073 1.678 -6.581 -6.463 1.678 3.073 5.519 5.519 -6.581 -6.581 -6.581 -6.581 3.073 5.519 -6.581 -6.581 5.519 1.678 3.073 -6.463 3.073 3.073 -6.581 -6.581 3.073 3.073 -6.463 5.519 3.073 -6.581 3.073 -6.581 5.519 -6.581 -6.463 -6.581 3.073 -6.581 -6.581 -6.581 3.073 -6.581 5.519 5.519 -6.581 -6.581 3.073 5.519 3.073 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 2.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 2.00 0.00 0.00 1.00 1.00 0.00 0.00 2.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 2.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 125 117 139 125 131 117 119 118 160 177 114 12 129 193 154 113 8 154 12 10 168 63 58 181 177 139 160 181 67 119 118 59 13 143 10 128 162 131 114 124 197 8 79 133 143 173 162 71 124 13 193 192 113 168 184 184 192 91 82 197 129 107 66 150 H H H H H H H H H H H W H H H H W H W W H C C H H H H H C H H C W H W H H H H H H W C H H H H C H W H H H H H H H C C H H H C H 0.738 0.00 872 A 4.52 4.38 4.06 3.61 3.60 2.69 2.60 2.60 2.52 2.35 2.12 1.84 1.81 1.76 1.75 1.62 1.61 1.60 1.59 1.58 -1.56 1.50 1.50 1.49 1.47 1.47 1.45 1.44 -1.36 1.24 1.23 1.15 1.14 1.13 -1.12 1.12 1.12 1.08 1.08 1.04 1.03 1.03 1.03 1.02 1.01 1.01 2 7 7 2 2 2 6 1 6 1 7 2 2 2 1 6 2 1 1 2 3 7 1 2 1 2 2 7 2 1 2 2 2 2 3 2 2 6 2 2 2 6 2 2 1 2 S S S S S S S S S S S S S S S S S S S S P:y S S S S S S S P:y S S S S S S S S S S S S S S S S S 3.073 1.678 1.678 3.073 3.073 3.073 -6.463 -6.581 -6.463 -6.581 1.678 3.073 3.073 3.073 -6.581 -6.463 3.073 -6.581 -6.581 3.073 2.910 1.678 -6.581 3.073 -6.581 3.073 3.073 1.678 5.519 -6.581 3.073 3.073 3.073 3.073 11.266 3.073 3.073 -6.463 3.073 3.073 3.073 -6.463 3.073 3.073 -6.581 3.073 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.00 2.00 1.00 0.00 0.00 0.00 0.00 1.00 2.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 2.00 0.00 0.00 1.00 0.00 136 7 9 137 160 176 9 160 7 136 2 108 135 201 108 2 186 144 137 156 1 8 176 193 110 155 175 3 58 156 110 203 121 115 71 172 202 8 144 149 206 3 114 169 155 132 H W W H H H W H W H W H H H H W H H H H P W H H H H H W C H H H H H C H H W H H H W H H H H 0.841 0.00 873 A 11.68 7.94 4.02 3.00 2.57 2.52 2.48 2.41 2.29 2.28 2.24 2.22 2.11 2.09 2.07 2.07 1.99 1.92 1.92 1.92 1.90 -1.89 1.71 1.65 1.64 1.62 1.58 1.57 1.55 1.46 1.46 1.44 -1.39 1.36 1.34 1.31 1.27 1.26 1.26 1.23 1.20 1.19 1.18 -1.18 1.16 1.15 -1.10 1.08 1.07 1.06 1.05 1.01 1.00 7 6 2 7 2 2 2 2 7 1 1 2 2 1 2 2 2 2 2 6 7 2 2 6 1 2 1 1 2 1 1 1 3 1 2 1 2 1 2 2 2 6 1 2 1 1 2 1 2 2 2 2 1 S S S S S S S S S S S S S S S S S S S S S P:x S S S S S S S S S S P:z S S S S S S S S S S P:z S S P:z S S S S S S 1.678 -6.463 3.073 1.678 3.073 3.073 3.073 3.073 1.678 -6.581 -6.581 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 -6.463 1.678 5.519 3.073 -6.463 -6.581 3.073 -6.581 -6.581 3.073 -6.581 -6.581 -6.581 2.910 -6.581 3.073 -6.581 3.073 -6.581 3.073 3.073 3.073 -6.463 -6.581 5.519 -6.581 -6.581 5.519 -6.581 3.073 3.073 3.073 3.073 -6.581 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 2.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 2.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 11 11 166 8 139 194 136 109 3 109 166 208 114 194 159 161 130 154 186 3 9 67 181 8 114 187 186 136 152 161 154 181 1 139 119 159 212 178 169 175 126 9 208 74 152 187 85 118 178 173 151 155 130 W W H W H H H H W H H H H H H H H H H W W C H W H H H H H H H H P H H H H H H H H W H C H H C H H H H H H 0.865 0.00 874 A 8.83 6.67 4.14 3.89 3.65 3.51 3.18 2.87 2.67 2.64 2.60 2.45 2.45 2.30 2.10 2.07 1.99 1.99 1.97 1.93 1.87 1.85 1.81 1.76 1.76 1.66 1.54 1.53 1.37 1.31 1.29 -1.25 -1.25 1.20 -1.19 1.18 -1.18 -1.17 1.14 1.10 1.08 1.08 1.06 1.04 1.01 1.00 7 6 7 2 2 1 6 2 1 1 1 2 2 7 1 2 1 6 7 2 2 2 2 1 1 2 2 2 2 2 2 2 2 1 2 2 2 2 1 1 1 2 6 1 1 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:x P:x S P:z S P:y P:z S S S S S S S S 1.678 -6.463 1.678 3.073 3.073 -6.581 -6.463 3.073 -6.581 -6.581 -6.581 3.073 3.073 1.678 -6.581 3.073 -6.581 -6.463 1.678 3.073 3.073 3.073 3.073 -6.581 -6.581 3.073 3.073 3.073 3.073 3.073 3.073 5.519 5.519 -6.581 5.519 3.073 5.519 5.519 -6.581 -6.581 -6.581 3.073 -6.463 -6.581 -6.581 3.073 0.00 2.00 0.00 0.00 0.00 1.00 2.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 2.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 2.00 1.00 1.00 0.00 7 7 6 138 177 177 6 168 184 144 181 184 162 13 152 181 138 9 9 152 134 144 212 168 162 193 207 169 129 164 197 74 91 193 91 176 83 89 212 197 134 114 13 156 192 136 W W W H H H W H H H H H H W H H H W W H H H H H H H H H H H H C C H C H C C H H H H W H H H 0.902 0.00 875 A 4.02 3.60 3.35 2.96 2.89 2.85 2.77 2.71 2.71 2.60 2.59 2.50 2.40 2.26 2.18 2.17 2.13 2.10 2.01 1.70 1.67 1.65 1.64 1.62 1.61 1.57 1.56 1.56 1.54 1.53 1.52 1.50 1.50 1.48 1.48 1.42 1.42 -1.41 1.38 1.37 -1.36 1.31 1.30 1.26 1.17 1.09 1.09 1.04 1.04 1.01 2 7 2 2 2 7 2 2 2 2 6 2 1 1 1 1 6 6 2 7 2 2 1 2 1 1 2 2 2 2 1 2 2 1 1 2 1 2 1 1 2 2 1 7 2 7 6 2 2 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:z S S P:z S S S S S S S S S 3.073 1.678 3.073 3.073 3.073 1.678 3.073 3.073 3.073 3.073 -6.463 3.073 -6.581 -6.581 -6.581 -6.581 -6.463 -6.463 3.073 1.678 3.073 3.073 -6.581 3.073 -6.581 -6.581 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 -6.581 -6.581 3.073 -6.581 5.519 -6.581 -6.581 5.519 3.073 -6.581 1.678 3.073 1.678 -6.463 3.073 3.073 -6.581 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 1.00 1.00 1.00 1.00 2.00 2.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 2.00 0.00 0.00 1.00 165 9 194 166 114 13 133 128 129 121 9 140 194 165 114 128 13 2 136 2 130 203 133 162 121 140 202 181 175 174 136 117 176 181 117 206 129 89 166 187 68 187 112 7 134 8 12 208 184 162 H W H H H W H H H H W H H H H H W W H W H H H H H H H H H H H H H H H H H C H H C H H W H W W H H H 0.964 0.00 876 A 5.11 4.93 4.70 3.49 3.20 2.93 2.88 2.81 2.72 2.34 2.10 2.08 2.02 1.95 1.91 1.89 1.70 1.65 1.65 1.64 1.63 1.59 1.58 1.55 -1.50 1.45 1.44 1.43 -1.41 -1.40 1.37 1.37 1.36 1.31 -1.30 1.29 1.28 1.28 1.26 1.26 1.24 1.23 1.21 1.20 1.20 -1.15 -1.09 1.06 1.04 1.03 1.01 1.01 1.01 2 2 1 1 2 2 2 1 2 1 2 7 2 2 2 2 1 7 1 2 6 2 1 1 2 1 2 2 2 2 2 1 1 1 2 2 2 1 6 2 1 2 2 1 2 2 2 1 1 1 2 1 3 S S S S S S S S S S S S S S S S S S S S S S S S P:y S S S P:y P:z S S S S P:z S S S S S S S S S S P:y P:y S S S S S D:xz 3.073 3.073 -6.581 -6.581 3.073 3.073 3.073 -6.581 3.073 -6.581 3.073 1.678 3.073 3.073 3.073 3.073 -6.581 1.678 -6.581 3.073 -6.463 3.073 -6.581 -6.581 5.519 -6.581 3.073 3.073 5.519 5.519 3.073 -6.581 -6.581 -6.581 5.519 3.073 3.073 -6.581 -6.463 3.073 -6.581 3.073 3.073 -6.581 3.073 5.519 5.519 -6.581 -6.581 -6.581 3.073 -6.581 -4.382 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 2.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 2.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.80 153 161 153 161 186 201 176 186 158 158 160 7 212 193 130 205 176 11 201 208 7 125 160 150 88 193 206 163 93 79 138 208 125 189 83 150 166 212 11 200 200 133 189 172 156 80 84 130 184 156 167 164 12 H H H H H H H H H H H W H H H H H W H H W H H H C H H H C C H H H H C H H H W H H H H H H C C H H H H H W 0.985 0.00 877 A 6.43 5.90 4.58 3.77 3.53 3.35 3.34 3.18 3.01 2.95 2.85 2.70 2.46 2.24 2.05 1.99 1.91 1.89 -1.83 1.78 1.76 1.73 1.68 1.56 1.50 1.34 1.33 1.30 1.29 1.28 1.26 1.25 1.25 -1.17 1.13 1.13 1.09 1.09 1.06 1.01 7 6 2 2 1 7 2 2 2 6 1 2 2 6 2 1 1 2 2 2 2 1 1 1 7 1 1 2 2 2 2 2 1 2 1 1 1 1 6 1 S S S S S S S S S S S S S S S S S S P:z S S S S S S S S S S S S S S P:z S S S S S S 1.678 -6.463 3.073 3.073 -6.581 1.678 3.073 3.073 3.073 -6.463 -6.581 3.073 3.073 -6.463 3.073 -6.581 -6.581 3.073 5.519 3.073 3.073 -6.581 -6.581 -6.581 1.678 -6.581 -6.581 3.073 3.073 3.073 3.073 3.073 -6.581 5.519 -6.581 -6.581 -6.581 -6.581 -6.463 -6.581 0.00 2.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 2.00 1.00 0.00 0.00 2.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 2.00 1.00 6 6 125 210 125 13 132 174 117 13 117 164 126 7 200 132 164 159 63 160 131 174 210 126 7 108 200 167 139 108 130 105 159 67 131 110 160 139 8 105 W W H H H W H H H W H H H W H H H H C H H H H H W H H H H H H H H C H H H H W H 1.008 0.00 878 A 5.69 4.88 4.56 4.04 3.93 3.59 3.36 3.34 3.01 2.49 2.43 2.30 2.28 2.23 2.11 2.07 1.91 1.83 -1.83 1.79 1.78 1.76 -1.72 1.65 1.62 1.62 1.52 1.42 1.42 1.37 -1.36 1.36 1.33 1.22 1.21 -1.17 1.16 1.16 1.12 -1.09 1.09 1.06 1.02 1.00 7 7 2 6 6 2 1 2 2 2 1 2 1 1 2 1 2 7 2 1 1 2 2 2 1 2 1 6 1 2 2 1 2 2 1 2 1 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S S P:x S S S P:x S S S S S S S P:x S S S S P:x S S S P:z S S S S 1.678 1.678 3.073 -6.463 -6.463 3.073 -6.581 3.073 3.073 3.073 -6.581 3.073 -6.581 -6.581 3.073 -6.581 3.073 1.678 5.519 -6.581 -6.581 3.073 5.519 3.073 -6.581 3.073 -6.581 -6.463 -6.581 3.073 5.519 -6.581 3.073 3.073 -6.581 5.519 -6.581 3.073 3.073 5.519 3.073 3.073 3.073 3.073 0.00 0.00 0.00 2.00 2.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 2.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 193 8 5 172 193 200 163 189 172 153 200 153 169 163 177 7 97 177 189 194 89 173 185 167 146 7 180 130 93 169 151 205 151 79 167 178 180 100 132 159 202 139 W W H W W H H H H H H H H H H H H W C H H H C H H H H W H H C H H H H C H H H C H H H H 1.058 0.00 879 A 4.80 3.95 3.08 2.51 2.50 2.43 2.39 2.35 2.22 2.19 2.03 1.93 1.90 1.89 1.87 1.81 1.81 1.80 1.78 1.71 1.66 1.63 1.56 1.55 1.45 1.44 1.42 1.41 -1.34 1.32 1.26 1.21 1.20 1.18 1.18 1.17 1.13 1.11 1.11 -1.08 1.06 2 6 7 2 1 1 2 2 2 2 2 1 2 2 2 2 1 2 1 1 1 2 1 1 1 1 1 2 2 6 1 1 2 1 1 1 2 7 1 2 3 S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:z S S S S S S S S S S P:z D:xy 3.073 -6.463 1.678 3.073 -6.581 -6.581 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 -6.581 3.073 -6.581 -6.581 -6.581 3.073 -6.581 -6.581 -6.581 -6.581 -6.581 3.073 5.519 -6.463 -6.581 -6.581 3.073 -6.581 -6.581 -6.581 3.073 1.678 -6.581 5.519 -4.382 0.00 2.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 2.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.80 202 10 10 133 183 202 203 121 161 183 194 197 128 197 171 188 128 208 121 161 112 199 182 117 194 133 203 117 68 11 199 189 180 113 188 208 189 6 180 61 4 H W W H H H H H H H H H H H H H H H H H H H H H H H H H C W H H H H H H H W H C W 1.097 0.00 880 A 5.16 2.86 2.73 2.71 2.54 2.25 2.24 2.21 2.14 2.11 2.10 2.06 1.99 1.76 1.72 1.70 1.68 1.60 -1.55 1.54 1.42 1.41 1.40 1.36 1.29 1.28 1.28 1.24 1.24 1.23 1.21 1.21 1.19 1.19 1.17 1.15 1.14 1.13 1.13 1.10 1.08 1.05 1.04 1.02 1.01 2 1 2 1 1 1 2 1 2 6 7 2 2 1 2 2 2 2 2 1 2 1 1 2 6 1 2 7 2 2 2 6 2 1 1 7 2 1 2 2 2 1 1 2 2 S S S S S S S S S S S S S S S S S S P:z S S S S S S S S S S S S S S S S S S P:y S S S S S S S 3.073 -6.581 3.073 -6.581 -6.581 -6.581 3.073 -6.581 3.073 -6.463 1.678 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 5.519 -6.581 3.073 -6.581 -6.581 3.073 -6.463 -6.581 3.073 1.678 3.073 3.073 3.073 -6.463 3.073 -6.581 -6.581 1.678 3.073 -5.048 3.073 3.073 3.073 -6.581 -6.581 3.073 3.073 0.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 2.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 2.00 1.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 1.00 1.00 0.00 0.00 0.67 0.00 0.00 0.00 1.00 1.00 0.00 0.00 174 174 161 184 112 161 171 109 208 13 13 164 205 208 206 165 112 134 92 125 125 186 192 186 11 164 201 6 167 109 212 6 173 188 205 11 192 59 188 162 184 171 134 175 199 H H H H H H H H H W W H H H H H H H C H H H H H W H H W H H H W H H H W H C H H H H H H H 1.127 0.00 881 A 4.22 3.95 3.08 2.65 2.56 2.53 2.26 2.17 2.12 2.09 1.95 1.92 1.92 1.90 1.81 1.80 1.73 1.65 -1.63 1.59 1.56 1.54 1.52 1.51 1.37 1.37 -1.33 1.30 -1.28 1.25 1.24 1.20 1.19 1.19 1.18 1.15 1.02 1.01 1.01 2 2 2 2 1 2 1 1 2 2 2 1 2 2 1 2 2 2 2 1 7 2 1 7 6 7 2 6 2 6 1 2 3 1 1 1 6 1 2 S S S S S S S S S S S S S S S S S S P:y S S S S S S S P:y S P:y S S S D:xy S S S S S S 3.073 3.073 3.073 3.073 -6.581 3.073 -6.581 -6.581 3.073 3.073 3.073 -6.581 3.073 3.073 -6.581 3.073 3.073 3.073 5.519 -6.581 1.678 3.073 -6.581 1.678 -6.463 1.678 5.519 -6.463 5.519 -6.463 -6.581 3.073 -4.382 -6.581 -6.581 -6.581 -6.463 -6.581 3.073 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 2.00 0.00 0.00 2.00 0.00 2.00 1.00 0.00 0.80 1.00 1.00 1.00 2.00 1.00 0.00 201 207 202 129 201 172 178 207 137 170 169 183 131 178 172 135 171 210 89 202 8 183 129 10 8 13 97 10 93 13 135 193 13 131 169 170 11 186 186 H H H H H H H H H H H H H H H H H H C H W H H W W W C W C W H H W H H H W H H 1.134 0.00 882 A 2.71 2.69 2.34 2.19 2.06 2.06 1.97 1.96 1.79 1.76 1.71 1.66 1.58 1.56 1.48 1.47 1.40 1.39 1.30 1.27 1.24 1.22 1.20 1.19 1.06 1.06 1.00 2 2 3 2 2 3 7 1 3 2 6 2 2 1 1 2 3 1 1 1 2 6 1 7 3 1 1 S S D:xz S S D:xy S S D:xz S S S S S S S D:xy S S S S S S S D:yz S S 3.073 3.073 -4.382 3.073 3.073 -4.382 1.678 -6.581 -4.382 3.073 -6.463 3.073 3.073 -6.581 -6.581 3.073 -4.382 -6.581 -6.581 -6.581 3.073 -6.463 -6.581 1.678 -4.382 -6.581 -6.581 0.00 0.00 0.80 0.00 0.00 0.80 0.00 1.00 0.80 0.00 2.00 0.00 0.00 1.00 1.00 0.00 0.80 1.00 1.00 1.00 0.00 2.00 1.00 0.00 0.80 1.00 1.00 124 199 12 210 175 10 5 124 10 121 5 174 193 199 121 167 9 193 180 210 200 13 175 13 7 105 197 H H W H H W W H W H W H H H H H W H H H H W H W W H H 1.148 0.00 883 A 4.79 3.99 3.48 3.44 3.09 2.98 2.98 2.66 2.52 2.45 2.42 2.42 2.34 2.32 2.31 2.31 2.12 2.09 -1.93 1.89 1.89 1.87 1.83 1.81 1.76 -1.67 -1.60 1.60 1.54 -1.53 1.49 -1.41 1.38 1.36 1.33 1.29 1.25 1.24 1.19 1.18 1.16 1.09 1.05 1.03 -1.01 2 1 2 2 2 1 2 2 2 7 2 1 2 1 6 3 1 2 2 2 1 2 1 1 2 2 2 1 1 2 1 2 1 1 2 2 1 3 6 3 1 3 1 1 2 S S S S S S S S S S S S S S S D:xy S S P:z S S S S S S P:y P:y S S P:z S P:z S S S S S D:xz S D:yz S D:yz S P:y P:z 3.073 -6.581 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 1.678 3.073 -6.581 3.073 -6.581 -6.463 -4.382 -6.581 3.073 5.519 3.073 -6.581 3.073 -6.581 -6.581 3.073 5.519 5.519 -6.581 -6.581 5.519 -6.581 5.519 -6.581 -6.581 3.073 3.073 -6.581 -4.382 -6.463 -4.382 -6.581 -4.382 -6.581 -5.048 5.519 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 2.00 0.80 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.80 2.00 0.80 1.00 0.80 1.00 0.67 0.00 135 105 161 121 170 161 105 160 171 12 126 135 132 121 12 3 107 125 57 107 170 136 160 126 124 67 63 132 125 83 118 65 136 124 118 130 112 12 5 5 171 6 127 75 63 H H H H H H H H H W H H H H W W H H C H H H H H H C C H H C H C H H H H H W W W H W H C C 1.170 0.00 884 A 3.46 3.02 2.80 2.22 2.20 2.10 2.06 1.83 1.80 1.71 1.67 1.62 1.55 1.44 1.36 1.36 1.28 1.18 1.15 1.13 1.06 1.01 3 3 3 3 3 3 3 3 3 3 6 3 3 3 3 3 3 3 3 3 6 2 D:xz D:xz D:xz D:xz D:yz D:xz D:xz D:yz D:yz D:z2 S D:yz D:yz D:yz D:z2 D:xy D:x2-y2 D:yz D:x2-y2 D:z2 S S -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -6.463 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -6.463 3.073 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 2.00 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 2.00 0.00 5 2 11 13 13 4 3 4 10 4 12 8 6 3 3 11 8 11 6 2 8 125 W W W W W W W W W W W W W W W W W W W W W H 1.176 0.00 885 A 4.87 4.15 4.10 4.08 3.66 2.82 2.12 1.95 1.79 1.51 1.45 1.41 1.40 1.39 1.37 1.36 1.32 1.28 1.03 1.01 3 3 3 3 3 3 3 3 2 3 3 5 1 3 1 3 3 3 5 3 D:xy D:xz D:xy D:xy D:xy D:xz D:xy D:xy S D:xz D:xz P:y P:y D:xz S D:xz D:x2-y2 D:z2 P:y D:z2 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 3.073 -4.382 -4.382 0.094 -9.955 -4.382 -6.581 -4.382 -4.382 -4.382 0.094 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.00 0.80 0.80 0.00 1.33 0.80 1.00 0.80 0.80 0.80 0.00 0.80 7 8 9 3 5 6 6 8 121 11 7 3 43 9 121 13 11 3 5 5 W W W W W W W W H W W W O W H W W W W W 1.192 0.00 886 A 3.28 3.23 3.02 2.62 2.61 2.26 1.69 1.65 1.61 1.57 1.57 1.51 1.38 1.30 1.28 1.25 1.17 1.14 1.14 1.11 1.11 1.09 1.05 1.04 1.01 3 3 3 3 6 3 7 2 7 6 2 3 1 3 3 2 1 2 3 3 2 3 1 5 1 D:xy D:xy D:xy D:yz S D:yz S S S S S D:yz S D:xz D:xy S P:x S D:z2 D:z2 S D:yz S P:x S -4.382 -4.382 -4.382 -4.382 -6.463 -4.382 1.678 3.073 1.678 -6.463 3.073 -4.382 -6.581 -4.382 -4.382 3.073 -9.955 3.073 -4.382 -4.382 3.073 -4.382 -6.581 0.094 -6.581 0.80 0.80 0.80 0.80 2.00 0.80 0.00 0.00 0.00 2.00 0.00 0.80 1.00 0.80 0.80 0.00 1.33 0.00 0.80 0.80 0.00 0.80 1.00 0.00 1.00 4 2 13 2 9 7 8 194 9 8 207 9 194 5 12 126 42 171 13 7 197 10 126 2 197 W W W W W W W H W W H W H W W H O H W W H W H W H 1.218 0.00 887 A 2.89 2.39 1.90 1.90 1.72 1.66 1.42 1.38 1.37 1.28 1.28 1.21 1.20 1.18 1.15 1.13 1.13 1.08 1.05 1.05 3 3 3 6 3 2 6 2 2 3 1 3 3 2 1 2 6 2 3 7 D:xz D:xy D:yz S D:xy S S S S D:xz S D:yz D:xy S S S S S D:xz S -4.382 -4.382 -4.382 -6.463 -4.382 3.073 -6.463 3.073 3.073 -4.382 -6.581 -4.382 -4.382 3.073 -6.581 3.073 -6.463 3.073 -4.382 1.678 0.80 0.80 0.80 2.00 0.80 0.00 2.00 0.00 0.00 0.80 1.00 0.80 0.80 0.00 1.00 0.00 2.00 0.00 0.80 0.00 11 3 8 12 5 199 13 121 197 12 199 6 7 198 183 170 4 167 8 5 W W W W W H W H H W H W W H H H W H W W 1.230 0.00 888 A 3.01 2.96 2.68 2.54 2.29 2.01 1.98 1.95 1.87 1.87 1.82 1.72 1.59 1.51 1.49 1.47 1.45 1.39 1.34 1.30 1.24 1.22 1.06 1.06 1.05 1.02 1.01 6 7 2 3 2 1 6 3 3 3 2 7 7 2 3 6 1 2 1 3 3 1 2 2 3 3 3 S S S D:xz S S S D:yz D:xz D:x2-y2 S S S S D:x2-y2 S S S S D:xz D:x2-y2 S S S D:xz D:xz D:yz -6.463 1.678 3.073 -4.382 3.073 -6.581 -6.463 -4.382 -4.382 -4.382 3.073 1.678 1.678 3.073 -4.382 -6.463 -6.581 3.073 -6.581 -4.382 -4.382 -6.581 3.073 3.073 -4.382 -4.382 -4.382 2.00 0.00 0.00 0.80 0.00 1.00 2.00 0.80 0.80 0.80 0.00 0.00 0.00 0.00 0.80 2.00 1.00 0.00 1.00 0.80 0.80 1.00 0.00 0.00 0.80 0.80 0.80 9 9 199 13 210 199 6 8 11 8 195 12 6 171 6 12 195 161 210 10 12 161 126 168 12 6 7 W W H W H H W W W W H W W H W W H H H W W H H H W W W 1.248 0.00 889 A 6.72 3.15 2.79 2.77 2.41 2.24 2.12 1.68 1.65 1.64 1.61 1.60 1.60 1.54 1.53 1.48 1.45 1.44 1.42 1.32 1.31 1.27 1.24 1.19 1.14 1.10 1.06 1.04 1.03 1.00 3 3 2 3 1 6 2 5 2 3 1 2 7 3 1 3 1 3 5 1 3 2 1 2 6 2 3 2 3 1 D:yz D:yz S D:z2 P:z S S P:z S D:yz S S S D:xz S D:xz P:z D:z2 P:z S D:yz S S S S S D:xz S D:x2-y2 S -4.382 -4.382 3.073 -4.382 -9.955 -6.463 3.073 0.094 3.073 -4.382 -6.581 3.073 1.678 -4.382 -6.581 -4.382 -9.955 -4.382 0.094 -6.581 -4.382 3.073 -6.581 3.073 -6.463 3.073 -4.382 3.073 -4.382 -6.581 0.80 0.80 0.00 0.80 1.33 2.00 0.00 0.00 0.00 0.80 1.00 0.00 0.00 0.80 1.00 0.80 1.33 0.80 0.00 1.00 0.80 0.00 1.00 0.00 2.00 0.00 0.80 0.00 0.80 1.00 9 7 210 9 49 11 134 9 126 13 126 195 11 13 210 11 47 7 7 134 10 206 195 137 6 199 8 200 11 118 W W H W O W H W H W H H W W H W O W W H W H H H W H W H W H 1.264 0.00 890 A 2.58 2.47 2.29 2.26 2.13 2.00 1.99 1.91 1.69 1.64 1.61 1.59 1.57 1.56 1.54 1.54 1.47 1.43 1.43 -1.42 1.40 1.31 1.30 1.27 1.24 1.22 1.19 1.12 1.10 1.09 1.04 1.04 6 2 2 3 2 3 2 1 3 1 2 3 2 3 1 3 1 3 6 2 2 1 7 3 7 3 1 1 2 2 1 1 S S S D:xy S D:xy S S D:yz S S D:xz S D:xz S D:xy S D:yz S P:z S S S D:x2-y2 S D:z2 S S S S S S -6.463 3.073 3.073 -4.382 3.073 -4.382 3.073 -6.581 -4.382 -6.581 3.073 -4.382 3.073 -4.382 -6.581 -4.382 -6.581 -4.382 -6.463 5.519 3.073 -6.581 1.678 -4.382 1.678 -4.382 -6.581 -6.581 3.073 3.073 -6.581 -6.581 2.00 0.00 0.00 0.80 0.00 0.80 0.00 1.00 0.80 1.00 0.00 0.80 0.00 0.80 1.00 0.80 1.00 0.80 2.00 0.00 0.00 1.00 0.00 0.80 0.00 0.80 1.00 1.00 0.00 0.00 1.00 1.00 9 131 124 4 206 2 134 121 8 131 121 11 128 12 124 7 108 6 4 65 166 128 9 8 4 4 134 184 117 113 206 113 W H H W H W H H W H H W H W H W H W W C H H W W W W H H H H H H 1.302 0.00 891 A 5.78 4.92 4.33 3.61 3.22 3.11 2.93 2.87 2.82 2.56 2.30 1.93 1.93 1.90 1.85 1.83 -1.67 1.58 -1.52 1.51 1.44 1.42 1.40 1.36 1.34 1.32 1.31 -1.27 1.24 1.23 1.18 -1.15 1.15 1.12 1.07 1.06 1.04 1.03 1.03 1.01 2 2 1 2 2 1 2 6 2 2 1 1 7 1 2 1 2 2 2 2 1 2 1 1 2 1 2 2 2 1 2 2 2 1 1 2 1 2 1 2 S S S S S S S S S S S S S S S S P:y S P:y S S S S S S S S S S S S P:y S S S S S S S S 3.073 3.073 -6.581 3.073 3.073 -6.581 3.073 -6.463 3.073 3.073 -6.581 -6.581 1.678 -6.581 3.073 -6.581 5.519 3.073 5.519 3.073 -6.581 3.073 -6.581 -6.581 3.073 -6.581 3.073 3.073 3.073 -6.581 3.073 5.519 3.073 -6.581 -6.581 3.073 -6.581 3.073 -6.581 3.073 0.00 0.00 1.00 0.00 0.00 1.00 0.00 2.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 135 125 125 129 139 135 176 6 137 202 129 137 6 139 170 176 63 114 67 201 178 175 202 109 150 114 124 136 178 183 128 71 167 150 124 183 201 193 122 174 H H H H H H H W H H H H W H H H C H C H H H H H H H H H H H H C H H H H H H H H 1.349 0.00 892 A 5.18 4.89 3.64 3.27 3.06 3.00 2.97 2.95 2.88 2.83 2.52 2.15 1.92 1.45 1.42 1.40 1.39 1.32 1.25 1.12 1.01 1.00 1.00 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 3 6 2 7 1 D:xz D:xz D:xy D:yz D:yz D:xy D:xy D:xy D:xy D:yz D:yz D:xy D:xz D:xz D:xy D:z2 D:z2 S D:xy S S S P:z -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -6.463 -4.382 -6.463 3.073 1.678 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 2.00 0.80 2.00 0.00 0.00 1.33 8 6 7 12 11 9 12 13 11 13 10 10 7 9 8 13 10 2 6 5 130 5 24 W W W W W W W W W W W W W W W W W W W W H W O 1.357 0.00 893 A 3.88 3.30 3.25 2.72 2.62 2.54 2.53 2.25 2.01 1.99 1.71 1.70 1.64 1.56 1.56 1.41 1.41 1.28 1.26 1.22 1.09 1.09 1.08 1.07 1.06 1.02 1.00 3 3 3 3 3 2 3 3 3 2 1 2 1 1 3 3 1 3 3 2 7 6 2 3 3 3 3 D:xz D:xz D:yz D:xz D:yz S D:xz D:yz D:yz S S S S S D:xy D:xy S D:xz D:xy S S S S D:xy D:xy D:x2-y2 D:xy -4.382 -4.382 -4.382 -4.382 -4.382 3.073 -4.382 -4.382 -4.382 3.073 -6.581 3.073 -6.581 -6.581 -4.382 -4.382 -6.581 -4.382 -4.382 3.073 1.678 -6.463 3.073 -4.382 -4.382 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 0.00 0.80 0.80 0.80 0.00 1.00 0.00 1.00 1.00 0.80 0.80 1.00 0.80 0.80 0.00 0.00 2.00 0.00 0.80 0.80 0.80 0.80 3 5 3 2 4 202 4 2 5 195 195 198 202 198 10 9 161 6 7 161 4 4 193 6 11 2 13 W W W W W H W W W H H H H H W W H W W H W W H W W W W 1.374 0.00 894 A 4.46 4.06 3.64 3.41 3.40 3.22 2.96 2.02 2.00 1.97 1.76 -1.67 1.63 1.58 1.44 1.42 1.38 1.35 1.32 1.28 1.27 1.20 -1.18 1.15 1.14 1.14 1.14 -1.11 1.11 1.04 1.04 -1.04 1.01 1.00 2 1 2 6 1 2 7 2 1 1 3 2 2 6 2 3 3 2 2 3 3 2 2 7 3 1 1 2 3 1 3 2 2 3 S S S S S S S S S S D:xz P:z S S S D:xy D:yz S S D:yz D:xy S P:z S D:xz S S P:x D:xy S D:xz P:x S D:xy 3.073 -6.581 3.073 -6.463 -6.581 3.073 1.678 3.073 -6.581 -6.581 -4.382 5.519 3.073 -6.463 3.073 -4.382 -4.382 3.073 3.073 -4.382 -4.382 3.073 5.519 1.678 -4.382 -6.581 -6.581 5.519 -4.382 -6.581 -4.382 5.519 3.073 -4.382 0.00 1.00 0.00 2.00 1.00 0.00 0.00 0.00 1.00 1.00 0.80 0.00 0.00 2.00 0.00 0.80 0.80 0.00 0.00 0.80 0.80 0.00 0.00 0.00 0.80 1.00 1.00 0.00 0.80 1.00 0.80 0.00 0.00 0.80 198 198 195 4 195 193 4 177 177 193 4 95 210 5 178 13 4 209 202 5 8 194 99 5 13 178 210 97 10 161 3 98 183 3 H H H W H H W H H H W C H W H W W H H W W H C W W H H C W H W C H W 1.444 0.00 895 A 3.93 3.84 3.78 3.46 3.24 2.96 2.69 2.43 2.40 2.39 2.33 2.19 2.08 2.05 1.77 1.75 1.70 1.67 1.60 1.59 -1.58 1.53 1.51 1.40 1.39 1.39 1.24 1.16 1.15 1.13 1.07 1.07 1.07 1.07 1.06 2 2 6 6 7 1 1 1 3 7 1 6 6 1 2 2 2 2 7 6 2 1 2 1 2 1 3 1 7 7 1 2 1 2 2 S S S S S S S S D:xy S S S S S S S S S S S P:z S S S S S D:xz S S S S S S S S 3.073 3.073 -6.463 -6.463 1.678 -6.581 -6.581 -6.581 -4.382 1.678 -6.581 -6.463 -6.463 -6.581 3.073 3.073 3.073 3.073 1.678 -6.463 5.519 -6.581 3.073 -6.581 3.073 -6.581 -4.382 -6.581 1.678 1.678 -6.581 3.073 -6.581 3.073 3.073 0.00 0.00 2.00 2.00 0.00 1.00 1.00 1.00 0.80 0.00 1.00 2.00 2.00 1.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 1.00 0.00 1.00 0.00 1.00 0.80 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 170 130 11 2 11 113 170 115 9 9 130 6 9 162 173 202 115 113 6 5 83 173 162 161 159 154 9 120 5 2 118 154 202 118 160 H H W W W H H H W W H W W H H H H H W W C H H H H H W H W W H H H H H 1.449 0.00 896 A 3.01 2.81 2.53 2.38 2.28 2.07 1.87 1.83 1.78 1.73 1.66 1.61 1.58 1.55 1.47 1.41 1.39 1.38 1.38 1.31 1.27 -1.27 1.26 1.24 1.22 1.19 1.19 1.18 1.17 1.07 -1.04 1.03 1.03 1.03 1.02 1.01 1.00 -1.00 2 1 2 6 1 1 2 6 2 2 7 1 2 6 7 2 7 1 1 1 2 2 2 6 1 3 6 1 2 1 2 1 1 6 7 2 2 2 S S S S S S S S S S S S S S S S S S S P:y S P:x S S S D:yz S S S S P:z S P:z S S S S P:y 3.073 -6.581 3.073 -6.463 -6.581 -6.581 3.073 -6.463 3.073 3.073 1.678 -6.581 3.073 -6.463 1.678 3.073 1.678 -6.581 -6.581 -5.048 3.073 5.519 3.073 -6.463 -6.581 -4.382 -6.463 -6.581 3.073 -6.581 5.519 -6.581 -5.048 -6.463 1.678 3.073 3.073 5.519 0.00 1.00 0.00 2.00 1.00 1.00 0.00 2.00 0.00 0.00 0.00 1.00 0.00 2.00 0.00 0.00 0.00 1.00 1.00 0.67 0.00 0.00 0.00 2.00 1.00 0.80 2.00 1.00 0.00 1.00 0.00 1.00 0.67 2.00 0.00 0.00 0.00 0.00 199 199 174 3 177 109 201 11 177 128 3 174 153 4 6 171 11 179 128 59 109 100 138 6 153 6 5 201 202 157 72 141 60 12 4 179 157 79 H H H W H H H W H H W H H W W H W H H C H C H W H W W H H H C H C W W H H C 1.476 0.00 897 A 5.27 4.19 4.17 3.24 3.10 2.96 2.78 2.65 2.47 2.43 2.36 2.21 2.21 -2.05 2.05 2.01 1.98 1.90 1.85 1.79 1.76 1.75 1.74 -1.71 1.65 1.63 1.42 1.41 1.30 -1.28 1.27 1.26 1.24 1.22 -1.20 1.19 1.17 1.16 1.15 1.14 1.11 1.09 1.07 1.06 1.03 1.03 1.01 1.00 2 2 2 1 1 2 2 1 2 2 1 6 1 2 2 2 7 1 6 1 1 1 1 3 1 2 1 2 2 2 1 2 1 2 2 1 2 1 1 1 1 7 1 2 2 2 1 2 S S S S S S S S S S S S S P:y S S S S S S S P:x S S S S P:y S S P:y S S S S P:y S S S S S S S P:x S S S S S 3.073 3.073 3.073 -6.581 -6.581 3.073 3.073 -6.581 3.073 3.073 -6.581 -6.463 -6.581 5.519 3.073 3.073 1.678 -6.581 -6.463 -6.581 -6.581 -5.048 -6.581 11.266 -6.581 3.073 -5.048 3.073 3.073 5.519 -6.581 3.073 -6.581 3.073 5.519 -6.581 3.073 -6.581 -6.581 -6.581 -6.581 1.678 -5.048 3.073 -21.259 3.073 -6.581 3.073 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 2.00 1.00 0.00 0.00 0.00 0.00 1.00 2.00 1.00 1.00 0.67 1.00 0.00 1.00 0.00 0.67 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.67 0.00 2.00 0.00 1.00 0.00 175 170 176 175 159 159 165 170 174 128 176 7 165 81 207 198 7 198 4 128 158 74 144 88 151 129 75 125 158 82 177 166 142 135 85 179 151 207 114 129 174 4 76 144 55 177 135 127 H H H H H H H H H H H W H C H H W H W H H C H C H H C H H C H H H H C H H H H H H W C H N H H H 1.557 0.00 898 A 6.81 5.87 4.38 4.09 3.53 2.66 2.47 2.43 2.00 1.99 1.90 1.89 1.66 1.65 1.63 1.55 1.53 1.52 -1.45 1.44 -1.42 1.40 -1.37 1.33 1.31 1.26 1.25 1.20 1.19 1.19 -1.16 1.15 1.15 1.15 1.13 1.11 1.09 1.07 1.05 1.04 1.02 1.00 2 2 1 2 1 6 6 1 6 1 2 7 2 2 1 7 1 2 2 6 2 2 2 2 2 7 7 2 2 1 2 2 2 2 1 1 6 2 1 2 1 2 S S S S S S S S S S S S S S S S S S P:x S P:z S P:x S S S S S S S P:y S S S S S S S S S S S 3.073 3.073 -6.581 3.073 -6.581 -6.463 -6.463 -6.581 -6.463 -6.581 3.073 1.678 3.073 3.073 -6.581 1.678 -6.581 3.073 5.519 -6.463 5.519 3.073 5.519 3.073 3.073 1.678 1.678 3.073 3.073 -6.581 5.519 3.073 3.073 3.073 -6.581 -6.581 -6.463 3.073 -6.581 3.073 -6.581 3.073 0.00 0.00 1.00 0.00 1.00 2.00 2.00 1.00 2.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 2.00 0.00 1.00 0.00 1.00 0.00 202 134 202 206 134 10 8 206 13 187 126 8 174 150 126 10 150 170 88 6 70 139 101 187 130 6 13 210 138 174 97 201 128 163 136 185 3 145 145 136 163 153 H H H H H W W H W H H W H H H W H H C W C H C H H W W H H H C H H H H H W H H H H H 1.582 0.00 899 A 5.86 5.28 3.90 3.30 2.86 2.86 2.60 2.29 2.19 1.89 -1.82 1.82 1.72 1.68 1.53 1.42 1.42 1.37 -1.31 1.30 1.30 1.29 1.27 1.23 1.22 -1.15 1.08 1.07 -1.02 1.02 1.01 1.00 2 2 1 1 2 2 1 6 1 6 2 2 2 2 2 1 1 1 2 2 7 1 2 1 2 2 1 1 2 1 1 1 S S S S S S S S S S P:x S S S S S S S P:z S S S S P:y S P:y S S P:z S S S 3.073 3.073 -6.581 -6.581 3.073 3.073 -6.581 -6.463 -6.581 -6.463 5.519 3.073 3.073 3.073 3.073 -6.581 -6.581 -6.581 5.519 3.073 1.678 -6.581 3.073 -5.048 3.073 5.519 -6.581 -6.581 5.519 -6.581 -6.581 -6.581 0.00 0.00 1.00 1.00 0.00 0.00 1.00 2.00 1.00 2.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.67 0.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 210 166 166 210 121 135 121 2 135 4 67 207 174 136 212 125 124 179 85 124 2 151 140 92 175 104 190 136 65 174 113 160 H H H H H H H W H W C H H H H H H H C H W H H C H C H H C H H H 1.620 0.00 900 A 5.62 4.84 4.15 4.15 3.44 3.18 2.46 -2.19 2.13 2.09 1.94 1.90 1.77 1.74 1.65 1.56 1.37 1.33 -1.32 1.32 1.30 1.29 1.26 1.24 1.24 1.14 1.12 1.10 1.08 1.06 1.05 1.03 -1.03 -1.03 1.02 2 2 6 7 1 1 1 2 2 2 2 2 2 2 2 1 2 1 2 1 2 1 2 2 1 2 1 1 2 1 1 6 2 2 1 S S S S S S S P:x S S S S S S S P:x S S P:x S S S S S S S S S S S S S P:y P:x S 3.073 3.073 -6.463 1.678 -6.581 -6.581 -6.581 5.519 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -5.048 3.073 -6.581 5.519 -6.581 3.073 -6.581 3.073 3.073 -6.581 3.073 -6.581 -6.581 -21.259 -6.581 -6.581 -6.463 5.519 5.519 -6.581 0.00 0.00 2.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 2.00 1.00 1.00 2.00 0.00 0.00 1.00 130 139 8 8 130 139 115 69 134 203 170 129 202 201 115 89 210 134 62 184 138 203 166 175 170 194 194 129 56 193 201 4 94 65 175 H H W W H H H C H H H H H H H C H H C H H H H H H H H H N H H W C C H 1.660 0.00 901 A 11.08 8.01 6.71 6.28 3.93 3.81 3.33 2.78 2.50 2.35 2.28 2.25 2.08 -1.86 -1.86 -1.86 1.84 -1.80 1.80 1.75 1.70 1.47 1.45 -1.38 1.35 1.33 1.31 1.29 1.28 1.22 1.19 -1.17 -1.11 1.10 1.07 -1.03 2 1 2 2 1 1 1 1 6 2 2 2 7 2 2 3 1 2 6 2 1 1 1 3 2 1 1 2 2 1 6 2 2 1 6 3 S S S S S S P:x S S S S S S P:y P:z S S S S S S P:z S S S S S S S S S P:y P:x P:y S S 3.073 -6.581 3.073 3.073 -6.581 -6.581 -5.048 -6.581 -6.463 -21.259 3.073 3.073 1.678 5.519 5.519 15.427 -6.581 3.073 -6.463 3.073 -6.581 -5.048 -6.581 11.266 3.073 -6.581 -6.581 3.073 3.073 -6.581 -6.463 5.519 5.519 -5.048 -6.463 11.266 0.00 1.00 0.00 0.00 1.00 1.00 0.67 1.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 2.00 0.00 1.00 0.67 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 2.00 0.00 0.00 0.67 2.00 0.00 171 171 170 174 174 170 76 155 9 55 173 159 9 87 87 55 149 172 2 139 154 73 143 88 176 150 159 155 202 139 4 79 81 75 5 87 H H H H H H C H W N H H W C C N H H W H H C H C H H H H H H W C C C W C 1.671 0.00 902 A 3.09 -2.44 2.38 2.26 2.24 2.22 2.16 2.10 1.97 1.83 1.82 1.77 1.69 1.60 1.53 1.48 -1.47 1.46 1.46 1.43 1.40 -1.36 1.35 1.35 1.35 1.35 1.34 1.33 1.31 1.30 1.29 1.28 1.26 1.22 -1.21 1.11 -1.10 1.07 1.06 1.05 1.04 1.01 2 2 1 2 2 2 2 1 1 2 1 1 1 1 2 2 3 2 1 2 1 2 1 1 2 1 1 2 1 1 1 2 1 2 2 1 2 2 1 1 2 1 S P:z P:y S S S S S S S S S S S S S S S S S S P:x S P:z S S S S S S S S S S P:z S P:z S S P:z S S 3.073 5.519 -5.048 3.073 3.073 3.073 3.073 -6.581 -6.581 3.073 -6.581 -6.581 -6.581 -6.581 3.073 3.073 15.427 -21.259 -6.581 3.073 -6.581 5.519 -6.581 -5.048 3.073 -6.581 -6.581 3.073 -6.581 -6.581 -6.581 3.073 -6.581 3.073 5.519 -6.581 5.519 3.073 -6.581 -5.048 3.073 -6.581 0.00 0.00 0.67 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 2.00 1.00 0.00 1.00 0.00 1.00 0.67 0.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.67 0.00 1.00 210 104 91 202 192 206 203 158 210 158 192 163 186 184 189 134 56 56 203 163 202 81 189 92 196 134 105 151 151 208 196 139 193 167 96 141 93 199 139 91 130 206 H C C H H H H H H H H H H H H H N N H H H C H C H H H H H H H H H H C H C H H C H H 1.688 0.00 903 A 4.27 4.00 3.19 3.09 2.93 2.82 2.67 2.64 2.60 2.09 2.06 -1.99 -1.76 1.75 1.74 1.73 1.70 -1.65 1.58 1.57 1.51 1.44 1.38 1.33 1.23 1.21 1.20 -1.20 1.19 -1.17 -1.15 -1.10 1.08 1.07 1.04 1.04 1.04 -1.00 2 2 2 1 1 1 2 1 1 1 2 2 2 1 1 2 1 2 1 1 2 2 2 1 1 2 1 2 2 2 3 2 2 1 1 1 2 3 S S S S S S S S S S S P:x P:x P:z S S S P:z S S S S P:x P:x S S S P:x S P:x S P:z S P:y S P:x S S 3.073 3.073 3.073 -6.581 -6.581 -6.581 3.073 -6.581 -6.581 -6.581 3.073 5.519 5.519 -5.048 -6.581 3.073 -6.581 5.519 -6.581 -6.581 3.073 3.073 5.519 -5.048 -6.581 -21.259 -6.581 5.519 3.073 5.519 15.427 5.519 3.073 -5.048 -6.581 -5.048 3.073 11.266 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.67 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.67 1.00 2.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 1.00 0.67 0.00 0.00 210 174 166 174 152 210 152 150 153 166 167 78 88 73 192 153 157 104 156 147 192 206 84 84 171 55 167 81 157 79 55 88 156 75 193 74 189 81 H H H H H H H H H H H C C C H H H C H H H H C C H N H C H C N C H C H C H C