AMS 2021.106 r99350 2021-12-03 2024-03-21T20:45:17.000 SINGLE POINT DFT PBE0 == Not Default == TZP TZP TZP TZP TZP TZP 5818.457610 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Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 8908.38120289 22648.21679796 Water Phosphorus TZP Tungsten TZP Oxygen TZP Nitrogen TZP Carbon TZP Hydrogen TZP DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task SinglePoint System Atoms P -0.43323347227666 0.56962957566358 -2.63502436678611 adf.R=1.850 W -0.94372433007672 3.32964770741038 -4.89240341713123 adf.R=1.992 W 0.21252683887571 -2.00025236231981 -0.20330814882476 adf.R=1.992 W 2.00060116764368 -0.8467849659254399 -4.85898332441919 adf.R=1.992 W 2.83651075561048 -0.04477561659552 -1.26832418028794 adf.R=1.992 W -0.63157929320077 -2.82349280540915 -3.78983888309952 adf.R=1.992 W -3.80160917005923 1.19705671489838 -3.72846326019611 adf.R=1.992 W -3.24663206172551 -1.36178230571381 -1.49786156717255 adf.R=1.992 W -1.19481677490021 -0.25302522311097 -6.04108619367276 adf.R=1.992 W 2.23014847779074 2.7378406327613 -3.70471869078191 adf.R=1.992 O 0.00632372256071 1.9876760909787 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adf.R=1.350 H -10.12759085625462 5.78913729894953 -0.06540770597163 adf.R=1.350 C -3.45362201613627 -2.38249469333961 12.00800264040772 adf.R=1.700 C -4.3878372759134 -2.50980682111147 13.2282466549347 adf.R=1.700 C -5.30208773770202 -1.30131246439856 13.46020758883787 adf.R=1.700 C -3.10447606423792 -4.90255880563365 9.46903120865618 adf.R=1.700 C -2.06416892090111 -6.01933838380976 9.249006257783879 adf.R=1.700 C -0.97265430411062 -6.09527038890591 10.32321264671225 adf.R=1.700 C -3.26898844056471 0.26156487577771 9.37255737354214 adf.R=1.700 C -2.24681228413252 1.40996702804835 9.43097422676772 adf.R=1.700 C -2.91703512791724 2.7856055059721 9.381627214082821 adf.R=1.700 C -3.91553729567729 -2.23434053045495 6.8322867044895 adf.R=1.700 C -3.64674838761957 -3.55988858872758 6.10193053600773 adf.R=1.700 C -3.37670607986836 -3.33829825017343 4.61012076320387 adf.R=1.700 H -2.51511294363084 -2.67203211515528 4.4551588820939 adf.R=1.350 H -4.24650488813115 -2.87770022016366 4.11874957330365 adf.R=1.350 H -3.16416451140013 -4.28786087108693 4.10032810395292 adf.R=1.350 H -4.52113905066817 -4.21907725017419 6.22458408793933 adf.R=1.350 H -2.79202148543122 -4.09061025924307 6.54728242807171 adf.R=1.350 H -3.03150770956898 -1.58185398703158 6.77505522995849 adf.R=1.350 H -4.6990584698922 -1.69761145991131 6.27447234409071 adf.R=1.350 H -5.09447320244383 -1.47170913709522 8.485625058009269 adf.R=1.350 H -5.0532278166289 -3.23038640678936 8.40288915262231 adf.R=1.350 H -1.715831121816 -3.3525664884775 10.09951578107426 adf.R=1.350 H -1.96870032409525 -3.42341817141556 8.35550961536693 adf.R=1.350 H -1.9192654188962 -1.18035411427591 8.478826399913141 adf.R=1.350 H -1.87989108566825 -1.16023419567017 10.24011080953523 adf.R=1.350 H -4.86942888021247 -3.27652660266923 10.62972202077877 adf.R=1.350 H -4.91893450045157 -1.51347158305245 10.65520687002178 adf.R=1.350 H -3.91437984530504 -5.03153514979404 8.73791745427407 adf.R=1.350 H -3.54820749123418 -5.02472764530231 10.46819627048922 adf.R=1.350 H -3.94657164249613 0.34593170982156 10.23520309079366 adf.R=1.350 H -3.88228349865493 0.37351762653159 8.46647243929268 adf.R=1.350 H -2.86159454966473 -1.46103632196714 12.10986717073518 adf.R=1.350 H -2.74699091192396 -3.22409821784038 12.02197763643465 adf.R=1.350 H -1.60335355793332 -5.89727695246516 8.25551499649929 adf.R=1.350 H -2.60887909312743 -6.97422292537793 9.218977038516559 adf.R=1.350 H -1.54053650261753 1.31206620292175 8.591377652618149 adf.R=1.350 C 1.11142025282746 -10.54643862619467 -0.63811207228224 adf.R=1.700 C 2.31385773767429 -11.32453011275643 -0.06617685928307 adf.R=1.700 C 1.94020769923784 -12.47849053934672 0.87146204910226 adf.R=1.700 C -1.46996742983555 -8.59019463329663 -1.09519522190903 adf.R=1.700 C -2.58606869438917 -7.99558010983446 -0.21185894692672 adf.R=1.700 C -2.74344815605387 -8.66271200560916 1.15952346197079 adf.R=1.700 C -0.93578043194177 -12.98014728831587 -3.88410583082536 adf.R=1.700 C -0.6963173904140399 -12.6615116237224 -5.36744655171913 adf.R=1.700 C -0.19056638991538 -13.88833749913366 -6.13376662511093 adf.R=1.700 C -1.14350833573337 -9.25239407443728 -4.46040095051868 adf.R=1.700 C -0.38120386711503 -8.3141167274227 -5.41090236353189 adf.R=1.700 C -1.29996119813496 -7.67871101598745 -6.45822579384651 adf.R=1.700 H -2.08144712818828 -7.0705568695569 -5.98063354438083 adf.R=1.350 H -1.79574706025998 -8.447210740970579 -7.06941582987373 adf.R=1.350 H -0.73263662469857 -7.02462597418049 -7.13437196281465 adf.R=1.350 H 0.11426338665834 -7.52426388292765 -4.82476982258891 adf.R=1.350 H 0.41956768427773 -8.88009824395545 -5.91344891451571 adf.R=1.350 H -1.93232144779346 -8.683698932671531 -3.94628490556581 adf.R=1.350 H -1.64642938452881 -10.02703481641346 -5.05548970596813 adf.R=1.350 H 0.56216770604772 -10.50401943529805 -3.96608254815671 adf.R=1.350 H 0.36034844810785 -9.104970518825249 -2.90826137597437 adf.R=1.350 H -2.44222423808459 -11.43617153786332 -3.6066159343949 adf.R=1.350 H -2.11415899100679 -12.40703326491906 -2.16567477667214 adf.R=1.350 H 0.94471798266466 -11.92746633330619 -2.28101864435302 adf.R=1.350 H -0.23266740688679 -12.21647711427266 -0.9831603041048 adf.R=1.350 H -1.97308167023804 -10.66717958283634 -0.64628167450967 adf.R=1.350 H -2.76044531666453 -10.00039305534808 -2.08215661604333 adf.R=1.350 H -1.60841448822168 -13.85197847049868 -3.83620016291085 adf.R=1.350 H -0.00457992507738 -13.32059880173644 -3.40956453040029 adf.R=1.350 H 0.50065097875611 -10.17920744645889 0.19791591221764 adf.R=1.350 H 1.49303595200695 -9.67204646378627 -1.18215315811368 adf.R=1.350 H -1.35741058654066 -7.95131765808322 -1.9811549809733 adf.R=1.350 H -0.5214165178251 -8.54878762837766 -0.54739255489614 adf.R=1.350 H 0.03009956170253 -11.84447330412083 -5.48626323547909 adf.R=1.350 H -1.63961489575712 -12.31255539263951 -5.81672528888234 adf.R=1.350 H 2.94001506081216 -10.60355870353435 0.47966368046029 adf.R=1.350 C -3.89528284742198 3.07444434075789 -9.81217725522251 adf.R=1.700 C -4.41693128250354 4.49594468945949 -10.06942178356333 adf.R=1.700 C -5.93268625709902 4.50308174878345 -10.2983735526619 adf.R=1.700 C -0.3945454809451 2.29968368604396 -12.49476298125225 adf.R=1.700 C -0.92288411075676 1.77257749412446 -13.84521694836756 adf.R=1.700 C -1.62972167584651 0.41361770025549 -13.77339375861108 adf.R=1.700 C -0.21563295199473 5.35344039437119 -11.22306409432266 adf.R=1.700 C -0.09780830930122 6.87310908850553 -10.98303554331817 adf.R=1.700 C -1.40725611397444 7.65487197465479 -11.14046198561795 adf.R=1.700 C 1.36150403762424 2.77067738239398 -9.78311325508929 adf.R=1.700 C 2.00203322070822 3.8489820522744 -8.896166423975391 adf.R=1.700 C 3.50629252640186 3.97698808460587 -9.15810539413784 adf.R=1.700 H 4.02194254790309 3.02355078971296 -8.9697483738667 adf.R=1.350 H 3.95825239358889 4.73928476118766 -8.509238632582219 adf.R=1.350 H 3.70464816846819 4.2637060205124 -10.20168564917775 adf.R=1.350 H 1.82799263956495 3.59296770634735 -7.83887338719612 adf.R=1.350 H 1.52594930879657 4.82751393451251 -9.057605921922409 adf.R=1.350 H 1.51605787593963 3.00128656794246 -10.84388699653705 adf.R=1.350 H 1.91202176310927 1.83044897685287 -9.61439644389525 adf.R=1.350 H -0.29855896832744 1.36630630431138 -9.71838852984772 adf.R=1.350 H -0.2825725302436 2.54363461672358 -8.40120875737122 adf.R=1.350 H -2.31779001150294 3.4548704414603 -8.34943229219795 adf.R=1.350 H -2.36741943124307 1.80521811208166 -9.00496595632192 adf.R=1.350 H -2.24251793932611 3.33742454283899 -12.0239974597354 adf.R=1.350 H -2.11786206464506 1.69697406746727 -11.36572974739755 adf.R=1.350 H -0.65640832657697 4.91268281576053 -9.13503962026434 adf.R=1.350 H -2.07056486240929 5.11442453696895 -10.16819689828065 adf.R=1.350 H -4.06467815053546 2.4472381207398 -10.69921212153016 adf.R=1.350 H -4.52463818524047 2.6244493958944 -9.025840316715239 adf.R=1.350 H 0.25625469916657 1.53396636686041 -12.04906604410369 adf.R=1.350 H 0.22157836277097 3.18640610828516 -12.68362416374491 adf.R=1.350 H -0.67130553000077 5.18623289353482 -12.20993321663783 adf.R=1.350 H 0.79393005576009 4.92697370162959 -11.2535607591891 adf.R=1.350 H -3.93069234306473 4.93677074476561 -10.95388274344063 adf.R=1.350 H -4.17146122520038 5.14276573532796 -9.211836441622911 adf.R=1.350 H -0.05973884658889 1.69326075249194 -14.52244432737275 adf.R=1.350 H -1.59486551787556 2.52280231688405 -14.29234827971078 adf.R=1.350 H 0.64007400575201 7.26050962464277 -11.70111378948046 adf.R=1.350 H 0.32632257270011 7.05210751286793 -9.98187046664337 adf.R=1.350 H -6.29735700285224 5.52056386107829 -10.49392179083625 adf.R=1.350 H -6.4657948814213 4.11514779624837 -9.41802932113383 adf.R=1.350 H -6.20562955150177 3.87645067133743 -11.16020141588172 adf.R=1.350 H -0.98018160617425 -0.34460114972012 -13.31103878829331 adf.R=1.350 H -1.88990021575005 0.06177320756423 -14.78135555509443 adf.R=1.350 H -2.56292701554 0.45522934528202 -13.19446014803322 adf.R=1.350 H -1.22466512750419 8.7335890239834 -11.03963235719532 adf.R=1.350 H -2.15330029245823 7.38179121950337 -10.38060505031676 adf.R=1.350 H -1.85334642776426 7.48175699708685 -12.13110139952905 adf.R=1.350 End BondOrders 1 11 2.0 1 12 2.0 1 13 2.0 1 14 2.0 2 20 1.0 2 22 1.0 2 28 1.0 2 34 1.0 2 36 1.0 3 13 1.0 3 19 1.0 3 21 1.0 3 29 1.0 3 35 1.0 3 37 1.0 4 14 1.0 4 18 1.0 4 23 1.0 4 30 1.0 4 33 1.0 4 38 1.0 5 17 1.0 5 23 1.0 5 26 1.0 5 35 1.0 5 39 1.0 6 16 1.0 6 21 1.0 6 27 1.0 6 33 1.0 6 40 1.0 7 12 1.0 7 15 1.0 7 22 1.0 7 25 1.0 7 32 1.0 7 41 1.0 8 12 1.0 8 16 1.0 8 19 1.0 8 25 1.0 8 31 1.0 8 42 1.0 9 14 1.0 9 15 1.0 9 20 1.0 9 27 1.0 9 30 1.0 9 43 1.0 10 11 1.0 10 17 1.0 10 18 1.0 10 24 1.0 10 28 1.0 10 44 1.0 45 55 2.0 45 56 2.0 45 57 2.0 45 58 2.0 46 34 1.0 46 64 1.0 46 66 1.0 46 70 1.0 46 74 1.0 47 29 1.0 47 63 1.0 47 65 1.0 47 73 1.0 47 75 1.0 48 58 1.0 48 62 1.0 48 67 1.0 48 71 1.0 48 72 1.0 48 76 1.0 49 26 1.0 49 57 1.0 49 61 1.0 49 67 1.0 49 73 1.0 49 77 1.0 50 60 1.0 50 65 1.0 50 69 1.0 50 72 1.0 50 78 1.0 51 32 1.0 51 56 1.0 51 59 1.0 51 66 1.0 51 68 1.0 51 79 1.0 52 31 1.0 52 60 1.0 52 63 1.0 52 68 1.0 52 80 1.0 53 59 1.0 53 64 1.0 53 69 1.0 53 71 1.0 53 81 1.0 54 24 1.0 54 55 1.0 54 61 1.0 54 62 1.0 54 70 1.0 54 82 1.0 83 84 1.0 83 85 1.0 83 86 1.0 83 87 1.0 84 353 1.0 84 374 1.0 84 375 1.0 85 362 1.0 85 372 1.0 85 373 1.0 86 356 1.0 86 376 1.0 86 377 1.0 87 359 1.0 87 378 1.0 87 379 1.0 88 318 1.0 89 321 1.0 90 321 1.0 91 325 1.0 92 325 1.0 93 325 1.0 94 319 1.0 95 319 1.0 96 319 1.0 97 322 1.0 98 322 1.0 99 322 1.0 100 101 1.0 100 173 1.0 100 185 1.0 100 186 1.0 101 105 1.0 101 106 1.0 101 107 1.0 102 169 1.0 102 215 1.0 102 230 1.0 102 231 1.0 103 169 1.0 103 209 1.0 103 232 1.0 103 233 1.0 104 169 1.0 104 218 1.0 104 228 1.0 104 229 1.0 105 179 1.0 105 189 1.0 105 190 1.0 106 182 1.0 106 191 1.0 106 192 1.0 107 176 1.0 107 193 1.0 107 194 1.0 108 183 1.0 109 177 1.0 110 177 1.0 111 181 1.0 112 181 1.0 113 181 1.0 114 184 1.0 115 184 1.0 116 184 1.0 117 118 1.0 117 245 1.0 117 266 1.0 117 267 1.0 118 122 1.0 118 123 1.0 118 124 1.0 119 210 1.0 120 213 1.0 121 213 1.0 122 254 1.0 122 264 1.0 122 265 1.0 123 251 1.0 123 268 1.0 123 269 1.0 124 248 1.0 124 270 1.0 124 271 1.0 125 217 1.0 126 217 1.0 127 217 1.0 128 211 1.0 129 211 1.0 130 211 1.0 131 214 1.0 132 214 1.0 133 214 1.0 134 135 1.0 134 323 1.0 134 338 1.0 134 339 1.0 135 139 1.0 135 140 1.0 135 141 1.0 136 288 1.0 137 282 1.0 138 282 1.0 139 317 1.0 139 340 1.0 139 341 1.0 140 326 1.0 140 336 1.0 140 337 1.0 141 320 1.0 141 342 1.0 141 343 1.0 142 286 1.0 143 286 1.0 144 286 1.0 145 289 1.0 146 289 1.0 147 289 1.0 148 283 1.0 149 283 1.0 150 283 1.0 151 152 1.0 151 284 1.0 151 302 1.0 151 303 1.0 152 156 1.0 152 157 1.0 152 158 1.0 153 252 1.0 154 249 1.0 155 249 1.0 156 290 1.0 156 300 1.0 156 301 1.0 157 287 1.0 157 304 1.0 157 305 1.0 158 281 1.0 158 306 1.0 158 307 1.0 159 247 1.0 160 247 1.0 161 247 1.0 162 253 1.0 163 253 1.0 164 253 1.0 165 250 1.0 166 250 1.0 167 250 1.0 168 169 1.0 168 212 1.0 168 234 1.0 168 235 1.0 170 178 1.0 171 178 1.0 172 178 1.0 173 174 1.0 173 187 1.0 173 188 1.0 174 175 1.0 174 195 1.0 174 196 1.0 175 203 1.0 175 204 1.0 175 205 1.0 176 177 1.0 176 201 1.0 176 202 1.0 177 178 1.0 179 180 1.0 179 197 1.0 179 198 1.0 180 181 1.0 180 206 1.0 180 207 1.0 182 183 1.0 182 199 1.0 182 200 1.0 183 184 1.0 183 208 1.0 209 210 1.0 209 238 1.0 209 239 1.0 210 211 1.0 210 244 1.0 212 213 1.0 212 240 1.0 212 241 1.0 213 214 1.0 215 216 1.0 215 236 1.0 215 237 1.0 216 217 1.0 216 242 1.0 216 243 1.0 218 219 1.0 218 226 1.0 218 227 1.0 219 220 1.0 219 224 1.0 219 225 1.0 220 221 1.0 220 222 1.0 220 223 1.0 245 246 1.0 245 272 1.0 245 273 1.0 246 247 1.0 246 278 1.0 246 279 1.0 248 249 1.0 248 276 1.0 248 277 1.0 249 250 1.0 251 252 1.0 251 274 1.0 251 275 1.0 252 253 1.0 252 280 1.0 254 255 1.0 254 262 1.0 254 263 1.0 255 256 1.0 255 260 1.0 255 261 1.0 256 257 1.0 256 258 1.0 256 259 1.0 281 282 1.0 281 312 1.0 281 313 1.0 282 283 1.0 284 285 1.0 284 308 1.0 284 309 1.0 285 286 1.0 285 314 1.0 285 315 1.0 287 288 1.0 287 310 1.0 287 311 1.0 288 289 1.0 288 316 1.0 290 291 1.0 290 298 1.0 290 299 1.0 291 292 1.0 291 296 1.0 291 297 1.0 292 293 1.0 292 294 1.0 292 295 1.0 317 318 1.0 317 346 1.0 317 347 1.0 318 319 1.0 318 352 1.0 320 321 1.0 320 348 1.0 320 349 1.0 321 322 1.0 323 324 1.0 323 344 1.0 323 345 1.0 324 325 1.0 324 350 1.0 324 351 1.0 326 327 1.0 326 334 1.0 326 335 1.0 327 328 1.0 327 332 1.0 327 333 1.0 328 329 1.0 328 330 1.0 328 331 1.0 353 354 1.0 353 380 1.0 353 381 1.0 354 355 1.0 354 386 1.0 354 387 1.0 355 392 1.0 355 393 1.0 355 394 1.0 356 357 1.0 356 382 1.0 356 383 1.0 357 358 1.0 357 388 1.0 357 389 1.0 358 395 1.0 358 396 1.0 358 397 1.0 359 360 1.0 359 384 1.0 359 385 1.0 360 361 1.0 360 390 1.0 360 391 1.0 361 398 1.0 361 399 1.0 361 400 1.0 362 363 1.0 362 370 1.0 362 371 1.0 363 364 1.0 363 368 1.0 363 369 1.0 364 365 1.0 364 366 1.0 364 367 1.0 End End Engine ADF Basis Type TZP Core None End XC Hybrid PBE0 End Solvation Surf Delley Solv name=Water cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End EndEngine NOSYM 0 5818.457610 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-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 43 69 40 71 72 37 59 33 60 28 31 30 65 64 62 67 26 25 O O O O O O O O O O O O O O O O O O -26.270 2.00 827 A 13.15 12.88 6.79 6.55 5.66 5.26 4.92 4.15 3.62 3.52 3.08 2.99 2.83 2.53 2.35 1.98 1.45 1.42 1.38 1.37 1.26 2 2 2 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 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 -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 2.00 2.00 2.00 36 42 67 25 39 33 59 41 53 65 48 81 26 76 44 31 72 60 37 30 34 O O O O O O O O O O O O O O O O O O O O O -26.267 2.00 828 A 12.13 11.21 9.16 7.82 6.43 5.91 4.86 4.79 4.60 3.72 3.44 3.42 2.87 2.84 1.37 1.24 1.15 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 -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 34 44 41 39 62 64 30 28 26 31 78 60 65 50 48 71 76 O O O O O O O O O O O O O O O O O -26.183 2.00 829 A 7.79 7.75 7.45 6.61 6.45 4.31 3.81 3.62 3.58 3.53 3.49 3.49 3.42 3.38 3.09 2.64 2.08 1.72 1.53 1.51 1.35 1.08 1.06 2 2 2 2 2 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 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 -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 2.00 2.00 2.00 2.00 2.00 43 46 72 69 37 28 62 74 82 60 64 54 26 30 65 31 32 66 61 27 52 47 53 O O O O O O O O O O O O O O O O O O O O O O O -26.180 2.00 830 A 10.86 10.25 5.27 5.26 5.24 4.83 3.26 3.16 3.00 2.78 2.46 2.44 2.31 2.29 2.28 2.20 2.17 1.92 1.86 1.77 1.47 1.46 1.34 1.29 1.26 1.10 1.06 2 2 2 2 2 2 2 2 2 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 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 -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 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 71 40 33 67 59 25 51 69 37 49 43 77 52 31 72 29 63 65 47 60 26 75 38 79 46 70 64 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 -26.169 2.00 831 A 7.67 7.66 7.54 7.50 7.27 7.18 6.67 6.65 6.50 6.44 6.42 6.31 1.20 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 -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 29 27 32 45 35 38 66 68 70 63 73 61 46 O O O O O O O O O O O O O -26.158 2.00 832 A 43.74 9.25 8.35 7.83 4.49 3.78 2.89 2.29 2.06 1.77 1.00 2 2 2 2 2 2 2 2 3 2 2 S S S S S S S S D:yz S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 46 54 52 49 47 51 74 82 3 30 28 O O O O O O O O W O O -26.147 2.00 833 A 32.93 22.03 8.46 5.04 4.88 4.56 2.45 1.97 1.81 1.46 1.28 1.23 1.16 1.09 2 2 2 2 2 2 2 2 2 2 2 3 2 3 S S S S S S S S S S S D:yz S D:xy -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 -4.382 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 0.80 74 82 77 80 75 52 51 79 47 49 64 12 62 20 O O O O O O O O O O O W O W -26.142 2.00 834 A 24.39 19.12 15.45 4.62 4.34 4.25 3.43 2.59 1.78 1.52 1.19 2 2 2 2 2 2 2 2 2 2 3 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 -4.382 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 51 46 47 52 53 77 80 75 49 54 8 O O O O O O O O O O W -26.134 2.00 835 A 24.88 20.27 9.04 8.75 7.54 5.87 4.51 1.49 1.23 1.03 2 2 2 2 2 2 2 2 2 3 S S S S S S S S S D:x2-y2 -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 0.80 54 49 51 52 77 48 75 80 82 6 O O O O O O O O O W -26.133 2.00 836 A 24.54 22.66 7.75 7.38 4.15 3.72 3.68 3.39 3.38 1.28 1.24 2 2 2 2 2 2 2 2 2 2 3 S S S S S S S S S S D:xy -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 0.80 52 47 51 49 80 74 54 77 75 79 9 O O O O O O O O O O W -26.130 2.00 837 A 37.22 14.34 8.03 5.38 3.63 3.46 3.28 1.83 1.40 1.10 1.01 2 2 2 2 2 2 2 3 2 2 2 S S S S S S S D:xy S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 82 77 74 80 76 79 75 20 52 27 29 O O O O O O O W O O O -26.127 2.00 838 A 23.43 21.16 10.59 8.84 7.39 5.62 3.91 1.82 1.53 1.33 1.16 2 2 2 2 2 2 2 2 2 3 2 S S S S S S S S S D:z2 S -27.198 -27.198 -27.198 -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 2.00 2.00 2.00 0.80 2.00 53 48 81 75 76 74 80 79 47 10 51 O O O O O O O O O W O -26.123 2.00 839 A 14.78 14.29 11.11 11.02 6.31 6.01 3.15 2.98 2.83 2.16 1.83 1.25 1.23 1.21 1.18 1.15 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 74 49 77 53 75 79 37 69 46 65 31 43 72 80 81 64 O O O O O O O O O O O O O O O O -26.119 2.00 840 A 25.38 13.27 7.74 6.82 5.90 5.41 5.01 3.26 3.19 1.64 1.46 1.41 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 80 54 75 52 47 79 77 46 53 71 76 40 O O O O O O O O O O O O -26.115 2.00 841 A 14.18 11.55 9.69 7.99 7.58 7.44 6.71 4.70 4.34 3.50 2.28 2.11 1.05 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 -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 54 80 79 48 51 76 78 53 77 50 46 81 60 O O O O O O O O O O O O O -26.110 2.00 842 A 6.47 6.01 5.89 5.67 5.66 5.59 5.38 5.34 5.29 5.26 5.02 4.98 4.76 4.66 4.52 3.40 2.06 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 -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 70 35 63 66 61 52 27 29 51 32 82 45 73 68 38 74 48 O O O O O O O O O O O O O O O O O -26.109 2.00 843 A 17.81 12.13 10.22 5.70 4.50 4.05 2.82 2.16 2.12 2.11 2.10 1.78 1.69 1.68 1.62 1.58 1.46 1.45 1.38 1.31 1.25 1.22 2 2 2 2 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 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 -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 2.00 2.00 2.00 2.00 48 51 52 81 75 54 50 73 79 68 46 80 61 66 63 38 32 45 47 29 27 70 O O O O O O O O O O O O O O O O O O O O O O -26.109 2.00 844 A 22.05 18.92 9.71 7.73 7.14 4.81 4.72 1.84 1.47 1.38 1.09 2 2 2 2 2 2 2 2 2 2 2 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 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 47 49 53 54 76 75 81 52 77 46 74 O O O O O O O O O O O -26.103 2.00 845 A 11.90 10.74 10.74 10.01 9.38 7.27 5.81 4.22 3.29 1.75 1.42 1.37 1.30 1.22 1.16 1.04 1.02 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 -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 76 53 81 75 77 51 74 82 52 59 47 36 80 42 49 79 33 O O O O O O O O O O O O O O O O O -26.101 2.00 846 A 11.92 11.58 10.02 9.66 9.04 6.15 5.92 5.71 1.81 1.71 1.66 1.50 1.26 1.17 1.17 1.17 1.01 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 -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 76 75 48 81 49 77 82 47 53 52 74 67 79 60 28 72 40 O O O O O O O O O O O O O O O O O -26.096 2.00 847 A 21.68 17.60 15.86 8.85 4.89 3.56 2.08 2.05 1.36 1.21 1.19 1.16 1.09 1.01 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 D:xy -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 0.80 81 78 76 48 53 77 54 75 80 65 71 62 41 19 O O O O O O O O O O O O O W -26.091 2.00 848 A 44.91 17.36 8.83 3.74 3.46 1.27 1.16 1.01 2 2 2 2 2 2 3 2 S S S S S S D:xy 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 79 80 75 78 77 82 17 56 O O O O O O W O -26.087 2.00 849 A 7.40 7.24 7.20 6.51 6.44 5.83 4.52 4.33 4.32 4.30 4.25 3.93 3.84 3.70 3.70 3.53 3.19 3.12 2.70 2 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 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 -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 2.00 41 44 36 34 42 39 67 30 26 60 64 25 33 79 62 28 65 31 59 O O O O O O O O O O O O O O O O O O O -26.072 2.00 850 A 48.15 14.53 14.19 2.21 1.54 1.42 1.35 1.23 1.23 2 2 2 3 2 2 2 3 2 S S S D:z2 S S S D:xz S -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 -27.198 -4.382 -27.198 2.00 2.00 2.00 0.80 2.00 2.00 2.00 0.80 2.00 78 81 76 16 72 69 79 16 58 O O O W O O O W O -26.067 2.00 851 A 69.01 4.56 4.01 3.54 1.70 1.69 1.23 1.19 1.05 2 2 2 3 2 2 4 3 2 S S S D:x2-y2 S S P:y D:z2 S -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 -46.382 -4.382 -27.198 2.00 2.00 2.00 0.80 2.00 2.00 2.00 0.80 2.00 50 48 53 7 43 37 7 7 30 O O O W O O W W O -26.056 2.00 852 A 4.60 4.16 4.10 4.08 3.95 3.57 3.57 3.51 3.50 3.50 3.40 3.29 3.22 3.20 3.17 3.16 3.13 2.99 2.92 2.74 2.56 2.50 2.43 2.42 2.40 2.34 1.03 2 2 2 2 2 2 2 2 2 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 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 -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 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 39 31 42 65 25 59 41 34 50 60 62 78 26 36 40 67 33 28 71 72 37 69 64 43 44 30 76 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 -25.965 2.00 853 A 7.63 7.42 7.00 6.93 6.83 6.80 6.71 6.64 5.51 5.08 4.84 4.57 4.46 4.42 4.37 4.13 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 25 59 67 33 40 71 36 41 60 26 72 62 28 43 34 O O O O O O O O O O O O O O O O -25.965 2.00 854 A 8.13 8.13 8.05 7.73 7.65 7.53 7.47 7.41 4.09 3.64 3.49 3.26 3.26 3.15 3.11 2.83 1.38 1.06 1.04 2 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 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 -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 2.00 31 39 65 44 64 37 30 69 34 62 28 72 60 43 26 41 36 67 33 O O O O O O O O O O O O O O O O O O O -23.042 2.00 855 A 15.56 14.83 10.13 9.71 8.64 8.10 5.34 2.86 2.75 2.62 2.56 -2.46 2.37 -2.23 2.10 1.73 1.55 1.54 1.42 1.39 1.39 1.37 1.24 2 2 2 2 2 2 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 S S S S S S P:y S S S S P:y S P:y S S S S S S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 -6.581 5.519 -15.871 5.519 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 0.00 2.00 0.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 152 155 108 110 153 156 87 333 335 332 334 108 154 110 157 339 326 328 338 340 327 218 329 C C C C C C N H H H H C C C C H H H H H H H H -23.026 2.00 856 A 12.50 9.69 9.30 7.78 5.50 5.41 5.12 3.80 3.17 3.03 2.60 2.44 2.14 2.13 2.12 2.00 -1.69 1.50 1.48 1.43 1.43 1.43 1.39 1.39 1.20 1.14 1.13 2 2 2 2 2 2 2 1 2 2 1 2 1 2 1 1 2 1 1 1 2 2 2 1 1 1 1 S S S S S S S P:x S S S S S S S S P:x S S 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 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 5.519 -6.581 -6.581 -6.581 -15.871 -15.871 -15.871 -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 1.00 2.00 1.00 2.00 1.00 1.00 0.00 1.00 1.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 116 119 99 117 97 120 113 84 122 93 254 114 262 118 261 258 97 257 199 198 121 98 123 247 249 245 259 C C C C C C C N C C H C H C H H C H H H C C C H H H H -22.996 2.00 857 A 19.67 12.77 11.71 9.99 5.99 5.18 5.07 3.55 3.31 3.26 -2.75 2.30 2.12 2.09 1.99 1.98 1.89 -1.80 1.36 1.24 1.15 1.13 2 2 2 2 2 2 1 1 2 1 2 1 1 1 1 1 1 2 2 1 1 1 S S S S S S P:z S S S P:z S S S S S S P:z S P:x S P:z -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -6.581 -15.871 -6.581 5.519 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 5.519 -15.871 -5.048 -6.581 -5.048 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 2.00 0.67 1.00 0.67 149 111 150 158 109 159 87 336 151 337 111 219 330 331 220 323 322 109 160 149 320 150 C C C C C C N H C H C H H H H H H C C C H C -22.994 2.00 858 A 15.14 12.75 11.42 9.56 7.47 7.22 3.59 2.92 2.69 2.63 2.49 2.28 2.13 1.92 1.77 1.62 1.60 -1.45 -1.32 1.30 1.15 1.15 1.08 1.04 2 2 2 2 2 2 1 1 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 S S S S S S P:z S S S S S S S S S S P:z P:z S S S P:y P:x -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 5.519 5.519 -6.581 -6.581 -6.581 -5.048 -5.048 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 2.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.67 0.67 161 170 105 162 106 171 86 353 163 358 359 346 347 172 364 352 185 106 105 345 348 344 161 162 C C C C C C N H C H H H H C H H H C C H H H C C -22.993 2.00 859 A 17.99 12.14 10.77 10.64 7.57 6.48 3.25 3.01 2.84 2.82 2.37 2.32 2.03 1.98 -1.86 1.78 1.74 1.36 1.31 1.24 1.16 1.04 2 2 2 2 2 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 S S S S S S S S P:x S S S S S P:x S S S S P:z S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -7.353 -15.871 -6.581 -6.581 -6.581 -15.871 5.519 -6.581 -6.581 -6.581 -6.581 -7.353 -6.581 -6.581 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 2.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 131 125 94 132 95 126 284 285 88 133 287 286 279 127 94 291 290 278 281 88 206 280 C C C C C C H H N C H H H C C H H H H N H H -22.975 2.00 860 A 16.20 9.99 9.98 7.08 5.67 4.41 3.97 3.52 2.79 2.62 2.56 2.42 2.39 2.08 2.00 1.96 1.81 1.79 1.70 1.57 -1.42 1.10 1.06 1.06 2 2 2 2 2 1 2 2 2 1 2 1 2 1 1 1 1 2 2 1 2 2 1 1 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 P:z -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 5.519 -15.871 -6.581 -5.048 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 0.00 2.00 1.00 0.67 146 101 147 137 100 85 143 138 148 299 140 298 102 301 297 296 302 141 144 309 101 103 310 147 C C C C C N C C C H C H C H H H H C C H C C H C -22.956 2.00 861 A 17.97 11.99 11.19 10.77 6.99 6.33 3.75 3.12 3.02 2.96 2.55 2.35 2.16 -2.09 2.09 1.91 1.74 1.65 1.29 -1.29 1.13 2 2 2 2 2 2 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 S S S S S S P:y S S S S S S P:y S S S S S P:y S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 5.519 -6.581 -6.581 -15.871 -6.581 -6.581 5.519 -6.581 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 0.00 1.00 1.00 2.00 1.00 1.00 0.00 1.00 164 167 107 165 104 168 86 360 166 361 357 356 355 107 187 186 169 354 363 104 351 C C C C C C N H C H H H H C H H C H H C H -22.952 2.00 862 A 16.96 13.35 11.11 9.74 5.79 4.28 3.12 3.03 2.80 2.74 2.72 2.36 2.09 2.06 1.98 1.92 1.66 1.60 1.41 1.33 1.22 -1.14 1.11 1.08 1.05 2 2 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 S S S S S S P:z S S S S S S S S S P:y S S S S P:z P:z S S -15.871 -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 -7.353 -15.871 -15.871 -15.871 -6.581 5.519 -5.048 -15.871 -6.581 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 1.00 1.00 2.00 2.00 2.00 1.00 0.00 0.67 2.00 1.00 134 96 135 128 129 112 88 136 274 277 276 275 273 272 289 288 88 130 131 94 208 112 135 132 278 C C C C C C N C H H H H H H H H N C C C H C C C H -22.940 2.00 863 A 16.54 10.87 10.59 5.95 3.67 3.59 3.11 3.07 3.01 2.95 2.76 2.72 2.71 2.68 2.32 2.14 2.03 2.02 1.90 1.52 1.35 1.19 1.19 -1.11 2 2 2 2 2 2 2 2 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 S S S S S S S S S S S S S P:y S S S S P:x S S S S P:x -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 -7.353 -15.871 -15.871 -6.581 -6.581 -7.353 -6.581 -6.581 -6.581 -6.581 5.519 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 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 179 92 180 173 91 89 176 182 181 174 384 378 385 83 177 183 390 391 83 377 380 381 375 92 C C C C C C C C C C H H H N C C H H N H H H H C -22.933 2.00 864 A 11.46 11.13 7.13 6.91 6.77 6.50 4.33 2.66 2.60 2.39 2.37 2.35 2.32 2.30 1.93 1.91 1.85 1.76 1.63 1.53 1.49 1.49 1.43 1.42 1.20 1.18 1.15 -1.09 1.03 -1.02 1.02 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 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 P:x S S P:z S P:y S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -15.871 -15.871 -15.871 -7.353 -15.871 -6.581 -6.581 -6.581 -7.353 -6.581 -6.581 -6.581 -7.353 -6.581 -6.581 5.519 -6.581 5.519 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 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 1.00 0.00 1.00 0.00 1.00 122 113 114 123 98 93 119 120 99 97 260 248 115 116 124 84 117 259 247 252 84 256 268 246 84 253 255 93 250 98 197 C C C C C C C C C C H H C C C N C H H H N H H H N H H C H C H -22.908 2.00 865 A 14.48 11.17 8.94 7.63 7.52 6.96 3.92 3.01 2.79 2.54 2.48 2.03 1.90 1.89 1.89 1.83 1.78 1.73 1.66 1.58 1.43 -1.24 -1.08 1.06 2 2 2 2 2 2 2 1 1 2 1 2 2 1 2 1 1 1 1 1 1 2 2 1 S S S S S S S S S S S S S P:x S P:z S S S S S P:z P:x S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -15.871 -6.581 -15.871 -15.871 -7.353 -15.871 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 5.519 5.519 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 176 173 177 89 91 174 182 382 381 178 383 175 90 83 183 83 374 388 380 389 387 91 91 377 C C C C C C C H H C H C C N C N H H H H H C C H -22.885 2.00 866 A 13.69 10.20 9.07 6.91 6.55 6.48 5.05 4.43 4.10 3.62 2.91 2.65 2.05 1.94 1.94 1.90 1.84 -1.52 1.49 1.43 1.37 1.33 1.30 -1.24 1.10 2 2 2 2 2 2 2 2 1 2 1 1 1 1 2 2 1 2 1 1 1 1 2 2 1 S S S S S S S S P:y S S S S S S S S P:y S S S S S P:y S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 5.519 -6.581 -6.581 -6.581 -6.581 -15.871 5.519 -6.581 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 2.00 2.00 1.00 0.00 1.00 1.00 1.00 1.00 2.00 0.00 1.00 140 143 103 141 146 144 102 147 85 101 312 313 311 306 142 145 310 101 300 298 231 230 148 103 316 C C C C C C C C N C H H H H C C H C H H H H C C H -22.854 2.00 867 A 10.57 8.76 7.93 7.71 5.80 5.28 5.17 3.67 3.14 2.78 2.60 2.48 2.21 2.09 1.99 1.80 1.78 1.62 1.53 1.50 1.44 1.36 1.31 1.28 1.26 1.22 1.13 1.11 2 2 2 2 2 2 2 2 2 2 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S P:z S P:y 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 -15.871 -15.871 -15.871 -7.353 -15.871 -7.353 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -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 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 1.00 1.00 1.00 1.00 1.00 1.00 1.00 119 116 120 97 117 122 98 99 93 123 113 84 121 84 262 118 249 114 251 258 250 267 266 260 257 199 246 261 C C C C C C C C C C C N C N H C H C H H H H H H H H H H -22.833 2.00 868 A 13.07 10.73 8.21 7.43 6.24 5.66 4.56 4.41 4.22 2.94 2.51 2.41 2.20 1.93 1.85 1.71 1.70 1.59 1.38 1.30 1.30 1.13 2 2 2 2 2 2 2 2 2 1 1 1 2 1 1 2 1 1 2 1 1 1 S S S S S S S S S S P:z S S S S S S S S P:y S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -7.353 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -7.353 -6.581 -6.581 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 2.00 1.00 1.00 2.00 1.00 1.00 1.00 182 90 179 183 176 180 177 91 92 371 83 373 184 384 372 181 370 376 178 83 368 390 C C C C C C C C C H N H C H H C H H C N H H -22.821 2.00 869 A 11.19 8.47 8.01 6.24 5.44 5.05 4.33 3.82 3.41 3.36 2.96 2.96 2.86 2.31 2.16 1.62 1.46 1.45 1.30 1.29 1.28 1.27 1.26 1.20 1.15 -1.11 1.06 1.02 2 2 2 2 2 2 2 2 2 1 2 2 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 S 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 P:x S S -15.871 -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 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 5.519 -6.581 -6.581 2.00 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 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 0.00 1.00 1.00 170 171 106 161 167 104 162 107 164 86 168 165 105 172 349 348 346 351 356 345 344 163 347 359 350 105 354 355 C C C C C C C C C N C C C C H H H H H H H C H H H C H H -22.804 2.00 870 A 16.85 11.64 7.59 6.62 6.24 3.77 3.60 3.43 3.36 2.66 2.62 2.49 2.44 2.30 2.21 -1.92 1.88 1.64 1.61 1.58 1.25 1.18 1.09 2 2 2 2 2 2 1 2 1 2 2 1 1 2 1 2 2 1 1 1 2 1 2 S S S S S S S S P:x S S S S S S P:x S S S S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -15.871 -7.353 -15.871 -15.871 -6.581 -6.581 -15.871 -6.581 5.519 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 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 2.00 1.00 0.00 2.00 1.00 1.00 1.00 2.00 1.00 2.00 137 138 100 143 102 144 309 139 85 101 146 314 308 147 315 100 103 303 305 311 140 304 145 C C C C C C H C N C C H H C H C C H H H C H C -22.802 2.00 871 A 14.62 9.69 9.51 5.60 5.21 4.33 3.16 2.98 2.86 2.80 2.77 2.70 2.61 2.42 2.32 2.05 1.99 1.83 1.64 1.51 1.39 1.26 1.15 1.12 1.11 2 2 2 2 2 2 2 1 2 2 2 2 1 2 1 1 1 1 1 1 2 1 1 1 2 S S S S S S S S S S S S S S P:y S S P:x S S S S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -15.871 -15.871 -15.871 -15.871 -6.581 -15.871 -7.353 -6.581 -6.581 -7.353 -6.581 -6.581 -15.871 -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 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 128 129 112 125 95 134 126 288 130 131 94 135 282 132 88 289 208 88 283 280 96 286 281 279 127 C C C C C C C H C C C C H C N H H N H H C H H H C -22.787 2.00 872 A 9.52 7.48 7.47 6.56 6.11 5.73 5.56 5.24 4.73 3.83 2.10 2.01 1.79 1.78 1.72 1.72 1.71 1.67 1.64 1.49 1.46 1.34 1.09 1.08 1.03 1.02 2 2 2 2 2 2 2 2 2 1 1 2 1 2 2 2 2 2 1 1 1 1 1 1 1 1 S 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 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -6.581 -15.871 -6.581 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -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 2.00 1.00 1.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 158 109 155 152 156 159 153 110 108 87 323 111 325 149 150 157 154 160 324 326 329 322 320 339 328 340 C C C C C C C C C N H C H C C C C C H H H H H H H H -22.448 2.00 873 A 10.50 10.17 9.21 9.13 4.33 4.00 3.80 3.72 3.60 3.10 2.99 2.28 2.24 2.23 2.01 1.98 1.90 1.85 1.74 1.67 1.29 -1.09 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 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 S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 3.073 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 1.00 1.00 1.00 1.00 2.00 2.00 0.00 114 123 113 122 117 115 124 116 120 119 84 260 248 256 255 268 197 259 247 118 121 253 C C C C C C C C C C N H H H H H H H H C C H -22.427 2.00 874 A 11.34 10.35 7.05 6.37 5.77 5.70 4.34 4.13 3.39 2.99 2.59 2.35 2.32 2.06 2.04 1.67 1.56 1.37 1.36 1.26 1.25 1.22 1.22 1.19 1.14 1.06 1.01 2 2 2 2 2 2 2 2 2 2 2 1 2 1 1 1 2 1 1 1 1 1 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 S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -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 -6.581 -15.871 -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 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 126 125 132 135 131 134 127 129 128 88 133 286 136 287 206 292 130 290 284 291 272 275 273 285 95 288 274 C C C C C C C C C N C H C H H H C H H H H H H H C H H -22.425 2.00 875 A 11.35 10.47 6.86 6.45 6.08 5.68 4.32 3.91 3.40 3.00 2.52 2.35 2.35 2.34 1.85 1.83 1.41 1.35 1.34 1.28 1.26 1.25 1.15 1.09 1.09 1.05 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 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 -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 -15.871 -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 2.00 1.00 168 167 165 162 164 161 169 171 170 86 166 163 363 356 357 362 172 186 358 361 187 364 185 360 104 359 C C C C C C C C C N C C H H H H C H H H H H H H C H -22.423 2.00 876 A 9.56 8.83 7.03 6.71 5.79 5.75 5.62 4.69 3.42 3.02 2.58 2.40 2.12 2.06 1.98 1.76 1.53 1.30 1.30 1.27 1.25 1.19 1.19 1.17 1.17 1.16 1.15 1.14 1.08 1.06 1.05 1.05 1.04 2 2 2 2 2 2 2 2 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 S S S S S S S S S S S S S S S S S S S S S S P:z P:y S S P:z S S S S S P:y -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 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -15.871 -5.048 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 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 2.00 0.67 159 158 150 156 149 155 153 152 160 87 151 157 323 154 320 321 322 219 220 218 336 334 109 110 340 335 111 338 337 339 333 109 108 C C C C C C C C C N C C H C H H H H H H H H C C H H C H H H H C C -22.417 2.00 877 A 12.78 11.51 9.26 8.93 5.03 3.77 3.55 3.50 2.92 2.61 2.60 2.50 2.28 2.25 2.15 2.12 1.92 1.61 1.54 1.37 1.29 1.08 1.04 1.01 2 2 2 2 2 2 2 2 2 1 2 1 2 1 1 1 1 1 1 2 2 1 1 2 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 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -5.048 -6.581 -15.871 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 0.67 1.00 2.00 174 173 183 182 175 177 184 176 83 381 180 387 179 380 371 386 370 369 368 178 89 90 394 181 C C C C C C C C N H C H C H H H H H H C C C H C -22.401 2.00 878 A 12.05 11.41 9.31 8.22 5.20 4.65 4.58 3.58 2.77 2.77 2.29 2.27 2.01 1.98 1.93 1.83 1.81 1.79 1.60 1.45 1.43 1.17 1.06 1.04 2 2 2 2 2 2 2 2 2 1 1 1 2 2 1 1 1 1 1 2 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 S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -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 1.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 141 140 144 143 138 137 142 145 85 312 313 231 139 147 311 232 316 230 310 146 103 309 314 308 C C C C C C C C N H H H C C H H H H H C C H H H -21.175 2.00 879 A 8.55 7.83 7.70 7.57 6.65 5.57 5.45 4.03 3.71 3.05 2.85 2.79 2.48 2.13 2.12 2.04 1.76 1.68 -1.57 1.55 1.55 1.41 1.38 1.37 1.30 -1.29 1.27 1.26 1.19 1.19 1.18 1.09 1.02 2 2 2 2 1 2 2 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 2 S S S S P:z S S P:y S S S S S S S S S S P:y S S S S S S P:x P:x P:y S S S S S -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 5.519 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 5.519 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -15.871 2.00 2.00 2.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 2.00 0.00 0.67 0.67 1.00 1.00 1.00 1.00 2.00 97 121 98 120 84 123 124 84 251 250 249 93 117 200 118 252 202 201 122 205 245 197 266 267 114 119 119 122 203 204 246 268 115 C C C C N C C N H H H C C H C H H H C H H H H H C C C C H H H H C -21.156 2.00 880 A 13.35 12.09 11.79 7.27 4.69 4.08 3.35 3.34 3.14 3.06 2.92 2.83 2.73 -2.37 2.28 2.18 2.15 2.02 2.01 1.87 1.69 1.24 1.13 1.08 2 2 2 1 1 1 1 2 2 2 2 1 1 2 1 1 1 1 1 1 2 2 1 1 S S S P:y S S S S S S S S S P:z P:x S P:z S S S S S P:z S -15.871 -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 5.519 -7.353 -6.581 -5.048 -6.581 -6.581 -6.581 -15.871 -15.871 -7.353 -6.581 2.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 2.00 2.00 2.00 1.00 1.00 0.00 1.00 1.00 0.67 1.00 1.00 1.00 2.00 2.00 1.00 1.00 112 130 129 88 283 282 216 94 95 133 132 217 215 128 88 208 128 279 207 280 126 127 88 278 C C C N H H H C C C C H H C N H C H H H C C N H -21.152 2.00 881 A 13.02 9.36 6.81 6.59 5.17 4.58 3.76 3.67 3.43 3.33 3.15 3.07 2.55 2.21 2.07 2.05 1.98 1.84 1.49 1.41 1.36 1.32 1.28 1.26 1.22 1.08 1.04 1 2 2 2 2 2 1 2 2 1 2 2 2 1 1 1 1 1 1 1 1 2 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 S S S S S P:z -7.353 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -15.871 -15.871 -6.581 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -5.048 1.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 0.67 87 109 159 160 110 108 324 153 157 325 156 154 111 329 326 328 327 319 318 317 321 150 320 330 331 151 158 N C C C C C H C C H C C C H H H H H H H H C H H H C C -21.126 2.00 882 A 9.80 9.61 9.31 8.66 6.53 6.28 5.89 3.90 3.86 3.15 3.06 2.70 2.27 2.17 2.09 1.84 1.71 1.58 1.49 1.47 1.39 -1.31 1.19 1.10 1.04 1.04 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 S S S S S S P:x S P:y S S S S S S S S S S S S P:z S P:z P:z S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -6.581 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 5.519 -6.581 -5.048 -5.048 -15.871 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.67 0.67 2.00 172 106 171 104 169 168 86 351 86 348 349 343 350 341 342 188 345 344 190 189 362 167 363 170 167 107 C C C C C C N H N H H H H H H H H H H H H C H C C C -21.095 2.00 883 A 11.59 10.54 10.21 6.97 6.66 5.34 5.05 3.71 3.54 3.13 2.91 2.79 2.72 2.31 2.18 1.92 1.85 1.48 1.36 1.22 1.19 1.17 1.15 2 2 2 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 S S S S P:z S S P:x S S S S S S S S S S S S S S S -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -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 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 147 101 148 102 85 145 144 85 305 301 297 300 293 294 296 103 295 238 306 304 236 237 316 C C C C N C C N H H H H H H H C H H H H H H H -21.038 2.00 884 A 10.36 9.54 7.58 7.24 6.30 5.29 4.82 3.30 3.22 3.13 2.61 2.58 2.30 2.29 2.12 1.95 1.72 1.67 -1.52 1.50 1.49 1.35 1.34 1.23 1.22 1.17 1.13 2 2 2 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 S S S S P:y S S S P:z S S S S S S S S S P:y S S P:y S S S S S -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 5.519 -15.871 -6.581 -5.048 -15.871 -6.581 -6.581 -6.581 -6.581 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 2.00 1.00 0.67 2.00 1.00 1.00 1.00 1.00 180 181 90 92 83 184 183 89 83 372 398 390 373 400 375 391 379 399 179 175 366 179 174 365 378 367 369 C C C C N C C C N H H H H H H H H H C C H C C H H H H -21.026 2.00 885 A 12.46 11.75 10.28 6.30 4.69 4.20 3.69 3.59 3.44 3.40 3.32 3.06 2.76 2.61 2.33 1.99 -1.97 1.95 1.89 1.75 1.62 1.15 1.06 -1.05 1.00 2 2 2 1 2 1 1 2 2 1 2 2 1 1 1 1 2 1 1 1 2 1 1 2 1 S S S P:y S S S S S S S S S S S S P:x P:x S P:x S P:x S P:x S -15.871 -15.871 -15.871 -7.353 -15.871 -6.581 -6.581 -15.871 -15.871 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 5.519 -5.048 -6.581 -7.353 -15.871 -5.048 -6.581 5.519 -6.581 2.00 2.00 2.00 1.00 2.00 1.00 1.00 2.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 0.00 0.67 1.00 1.00 2.00 0.67 1.00 0.00 1.00 100 139 138 85 102 303 302 145 147 233 148 144 235 234 304 315 137 137 314 85 101 138 238 138 305 C C C N C H H C C H C C H H H H C C H N C C H C H -21.009 2.00 886 A 8.78 8.48 7.92 6.06 6.04 5.76 5.50 3.71 3.29 2.59 2.55 2.30 2.26 2.02 1.93 1.74 1.71 1.63 1.43 1.42 1.42 1.42 1.37 1.34 1.19 1.11 1.07 1.01 2 2 2 2 2 1 2 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 S S S S S P:x S S S S S S S S S S S S S S S S P:y S S P:z S S -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -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 -6.581 -7.353 -6.581 -15.871 -5.048 -6.581 -15.871 2.00 2.00 2.00 2.00 2.00 1.00 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 1.00 1.00 1.00 2.00 0.67 1.00 2.00 117 118 99 93 115 84 114 121 120 245 254 244 199 242 97 198 264 256 243 253 263 265 84 255 124 113 200 123 C C C C C N C C C H H H H H C H H H H H H H N H C C H C -20.961 2.00 887 A 10.55 9.52 8.51 7.00 4.47 4.05 3.85 3.83 3.72 3.00 2.77 2.58 2.46 2.38 2.24 1.78 1.67 1.57 1.57 1.37 1.28 1.22 1.15 1.14 1.10 1.01 1.00 2 2 2 1 2 2 2 2 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 S S S P:z S S S S S S S S S S S S S S S P:x S P:x P:x S S S S -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -7.353 -15.871 -5.048 -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 1.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 0.67 0.67 1.00 1.00 1.00 1.00 133 94 132 88 96 127 136 135 126 211 278 95 210 209 277 279 291 130 290 88 129 132 131 214 270 273 212 C C C N C C C C C H H C H H H H H C H N C C C H H H H -20.955 2.00 888 A 9.23 7.54 7.11 5.42 5.32 5.17 3.90 3.61 3.28 3.23 2.64 2.49 2.23 2.13 2.10 2.08 2.08 1.86 1.77 -1.61 1.51 1.46 1.44 1.32 1.31 1.29 1.11 1.05 1.04 1.01 2 2 2 1 2 2 2 2 2 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 S S S P:y S S S S S S S S P:z S S S S S P:y P:y S S S S S S S S S S -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -15.871 -7.353 -15.871 -6.581 -6.581 -6.581 -15.871 -5.048 5.519 -6.581 -6.581 -6.581 -6.581 -6.581 -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 2.00 2.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 2.00 0.67 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 157 156 110 87 154 153 151 150 111 108 225 160 87 159 226 224 328 109 155 155 223 218 330 340 339 221 228 329 222 338 C C C N C C C C C C H C N C H H H C C C H H H H H H H H H H -20.942 2.00 889 A 12.16 11.64 9.40 7.07 5.80 5.76 5.26 3.49 2.91 2.85 2.84 2.82 2.02 2.01 1.87 1.82 1.69 1.67 1.64 1.52 1.43 1.22 -1.19 1.09 1.08 -1.08 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 2 S S S S S S P:x S S S S S S S P:x S S S S S S P:x P:x S P:x P:x -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -5.048 5.519 -6.581 -5.048 5.519 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 2.00 2.00 0.67 0.00 1.00 0.67 0.00 175 89 174 184 90 183 83 392 394 375 374 393 366 386 173 372 365 387 367 178 177 182 173 369 174 174 C C C C C C N H H H H H H H C H H H H C C C C H C C -20.928 2.00 890 A 12.69 12.44 10.22 5.18 4.01 3.67 3.55 3.51 3.29 3.06 3.05 2.93 2.88 2.42 -2.26 2.23 2.10 1.88 1.77 1.61 1.49 1.49 1.24 1.23 -1.08 2 2 2 2 2 1 1 1 2 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 S S S S S S P:x S S S S S S S P:z P:z S S S P:z S P:y S S P:z -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -7.353 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -15.871 5.519 -5.048 -15.871 -6.581 -6.581 -7.353 -6.581 -7.353 -6.581 -6.581 5.519 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 2.00 0.00 0.67 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 142 103 141 145 144 240 85 306 102 139 239 307 241 138 140 140 100 231 232 85 238 85 236 237 141 C C C C C H N H C C H H H C C C C H H N H N H H C -20.926 2.00 891 A 11.15 10.69 10.46 5.76 5.52 5.45 5.18 3.38 3.35 3.02 2.66 2.59 2.46 2.32 2.17 2.00 1.97 1.96 1.61 1.42 1.37 1.13 2 2 2 2 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 S S S S P:x S S S P:y S S S S S S S S S S S S S -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -6.581 -7.353 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -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 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 105 163 162 166 86 165 107 352 86 193 364 192 353 172 355 171 191 185 196 194 187 195 C C C C N C C H N H H H H C H C H H H H H H -20.924 2.00 892 A 7.42 6.81 5.60 5.60 5.31 5.26 4.26 3.40 3.30 3.27 3.25 3.16 2.46 2.35 2.27 2.19 1.78 1.72 1.72 1.64 1.42 1.39 1.31 1.25 -1.25 1.22 1.13 1.05 1.02 1.02 1.01 2 2 2 2 2 2 2 2 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 S S S S S S S S S P:y P:x S S S S S S S S S S S P:y P:z P:y S S S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -7.353 -15.871 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -7.353 5.519 -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 2.00 1.00 1.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 124 98 115 123 93 114 121 99 120 84 84 97 252 118 117 205 204 203 246 264 265 256 122 84 122 200 251 253 255 201 268 C C C C C C C C C N N C H C C H H H H H H H C N C H H H H H H -20.917 2.00 893 A 12.05 11.99 11.95 5.75 5.33 3.97 3.78 3.35 3.30 3.02 3.02 2.91 2.84 2.33 2.31 2.17 1.83 1.51 1.45 1.39 -1.36 1.09 1.08 1.00 2 2 2 1 2 2 2 1 1 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 S S S P:z S S S S P:y S S S S S S S S S P:z S P:z P:x S S -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -6.581 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -5.048 -15.871 5.519 -7.353 -6.581 -6.581 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 0.67 2.00 0.00 1.00 1.00 1.00 91 178 177 83 92 181 180 396 83 388 377 376 395 389 378 397 184 183 176 90 176 83 398 390 C C C N C C C H N H H H H H H H C C C C C N H H -20.891 2.00 894 A 8.52 7.86 7.38 5.21 4.93 4.74 4.57 4.20 3.83 3.22 2.52 2.43 2.29 2.04 2.00 1.90 1.76 1.59 1.59 1.56 1.52 1.47 1.36 1.34 1.23 -1.17 1.16 1.13 1.11 1.01 2 2 2 1 2 2 2 2 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 S S S P:z S S S S S S P:y S S S S S S S S P:z 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 -15.871 -7.353 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -15.871 -6.581 5.519 -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 2.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 0.67 1.00 1.00 1.00 2.00 1.00 0.00 1.00 1.00 1.00 1.00 151 150 111 87 160 154 108 153 159 109 87 228 157 227 219 331 156 229 220 149 327 319 223 110 318 149 330 221 339 317 C C C N C C C C C C N H C H H H C H H C H H H C H C H H H H -20.865 2.00 895 A 7.58 7.54 6.95 6.89 6.62 5.80 5.25 3.69 3.15 2.69 2.23 2.17 2.03 1.88 1.85 1.82 1.80 1.79 1.75 1.68 1.42 1.38 1.15 1.10 1.05 1.05 2 2 2 2 1 2 2 2 2 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 S S S S P:z S S S S 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 -7.353 -15.871 -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 -6.581 -6.581 -6.581 2.00 2.00 2.00 2.00 1.00 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 1.00 1.00 1.00 2.00 1.00 1.00 1.00 169 166 107 165 86 104 168 172 106 171 188 196 163 354 162 189 187 194 190 350 195 186 105 355 343 351 C C C C N C C C C C H H C H C H H H H H H H C H H H -20.852 2.00 896 A 10.17 9.24 8.63 7.50 7.08 6.35 4.61 2.98 2.46 2.34 2.33 2.03 1.94 1.94 1.88 1.83 1.76 1.60 1.57 1.52 1.43 1.35 1.28 1.12 1.06 1.05 1.02 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 S S S S S S P:x S S S S S P:y S S S S S S S P:z S S S S S P:x -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -7.353 -6.581 -6.581 -15.871 -15.871 -6.581 -5.048 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 2.00 1.00 0.67 136 135 96 95 127 126 88 270 271 281 273 214 88 269 276 212 272 206 280 130 88 277 213 129 133 292 134 C C C C C C N H H H H H N H H H H H H C N H H C C H C -19.995 2.00 897 A 7.78 6.44 5.56 4.93 4.63 3.91 3.57 3.54 2.68 2.26 2.14 2.10 2.06 1.95 1.84 1.83 1.73 1.70 1.64 1.61 1.60 1.58 1.49 1.37 1.31 1.30 1.22 1.21 1.19 1.13 1.12 1.12 1.11 1.09 1.05 2 2 2 2 2 2 2 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 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 P:x S P:x P:z S S -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 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -5.048 -6.581 -5.048 -5.048 -15.871 -15.871 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 2.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 0.67 1.00 0.67 0.67 2.00 2.00 118 115 124 113 116 84 121 122 244 264 242 247 99 205 119 243 265 248 261 117 263 93 204 203 98 259 262 114 200 117 260 114 98 123 97 C C C C C N C C H H H H C H C H H H H C H C H H C H H C H C H C C C C -19.967 2.00 898 A 6.82 6.09 5.71 4.90 4.45 4.31 3.80 3.44 2.85 2.39 2.13 2.12 1.93 1.78 1.75 1.69 1.66 1.65 1.59 1.55 1.54 1.51 1.49 1.49 1.45 1.44 1.44 1.30 1.29 1.28 1.27 1.24 1.17 1.16 1.14 1.13 1.06 1.06 1.01 2 2 2 2 2 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 2 1 1 2 1 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:x S S S S S S P:y S S S S S P:x -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -15.871 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -5.048 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -5.048 -15.871 -15.871 -6.581 -6.581 -15.871 -5.048 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 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 0.67 1.00 1.00 1.00 1.00 2.00 1.00 0.67 2.00 2.00 1.00 1.00 2.00 0.67 181 175 184 178 173 179 83 182 176 398 89 392 366 400 89 396 385 399 393 394 381 365 92 383 180 90 367 395 370 384 90 380 180 183 174 397 371 177 183 C C C C C C N C C H C H H H C H H H H H H H C H C C H H H H C H C C C H H C C -19.944 2.00 899 A 6.90 6.02 5.44 5.10 4.29 4.05 3.57 3.52 3.24 2.36 2.13 2.05 1.88 1.86 1.81 1.76 1.69 1.65 1.47 1.38 1.38 1.37 1.37 1.35 1.31 1.30 1.29 1.26 1.25 1.23 1.22 1.19 1.16 1.12 1.08 -1.06 1.03 2 2 2 2 2 2 2 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 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 P:x P:z S S S S P:z S -15.871 -15.871 -15.871 -15.871 -21.259 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -5.048 -5.048 -15.871 -6.581 -6.581 -6.581 5.519 -6.581 2.00 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 1.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 2.00 1.00 1.00 0.67 0.67 2.00 1.00 1.00 1.00 0.00 1.00 142 148 145 139 85 140 143 146 137 240 293 103 238 239 241 233 101 294 236 237 235 295 102 299 234 100 141 312 310 100 141 147 311 309 313 141 298 C C C C N C C C C H H C H H H H C H H H H H C H H C C H H C C C H H H C H -19.932 2.00 900 A 6.97 6.93 6.10 4.24 4.22 4.09 4.00 3.99 2.43 2.40 2.12 2.09 1.83 1.81 1.80 1.78 1.74 1.62 1.61 1.61 1.59 1.58 1.48 1.41 1.39 1.38 1.37 1.31 1.31 1.17 1.16 1.15 1.07 1.06 1.05 1.01 1.01 2 2 2 2 2 2 2 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 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 P:z S S S S P:y 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 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -5.048 -15.871 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -15.871 -15.871 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 1.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 2.00 0.67 2.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 2.00 2.00 166 163 169 161 164 167 86 172 196 193 170 188 104 360 192 194 359 195 189 105 191 190 361 165 343 162 165 107 356 358 357 104 107 342 341 106 168 C C C C C C N C H H C H C H H H H H H C H H H C H C C C H H H C C H H C C -19.920 2.00 901 A 7.75 6.95 5.52 5.17 4.11 4.08 3.54 3.32 2.67 2.46 2.15 2.11 2.08 2.06 1.95 1.89 1.79 1.79 1.68 1.63 1.49 1.42 1.24 1.22 1.22 1.21 1.14 1.10 1.09 1.09 1.08 1.07 1.03 1.02 2 2 2 2 2 2 2 2 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 2 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 P:y S S P:x S S -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -15.871 -15.871 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -5.048 -6.581 -15.871 -5.048 -6.581 -15.871 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 0.67 1.00 2.00 0.67 1.00 2.00 127 133 136 125 131 88 130 134 214 211 128 95 212 287 270 210 213 209 94 286 126 271 269 96 274 216 132 285 135 284 135 132 275 112 C C C C C N C C H H C C H H H H H H C H C H H C H H C H C H C C H C -19.917 2.00 902 A 6.97 6.27 5.64 5.14 4.32 4.20 3.83 3.26 3.15 2.48 2.20 1.98 1.82 1.81 1.66 1.63 1.60 1.56 1.56 1.48 1.48 1.46 1.44 1.44 1.42 1.42 1.37 1.37 1.32 1.30 1.29 1.20 1.19 1.12 1.08 1.04 1.02 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 2 1 1 1 1 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 P:y P:z S S S P:y S P:z P:z -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -15.871 -6.581 -5.048 -5.048 -15.871 -6.581 -15.871 -5.048 -6.581 -5.048 -5.048 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 1.00 1.00 2.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 2.00 2.00 1.00 2.00 1.00 0.67 0.67 2.00 1.00 2.00 0.67 1.00 0.67 0.67 154 151 157 160 152 87 149 158 155 223 228 225 319 221 227 108 222 332 337 156 226 224 229 110 109 318 153 333 110 109 111 317 150 108 336 111 159 C C C C C N C C C H H H H H H C H H H C H H H C C H C H C C C H C C H C C -19.238 2.00 903 A 8.70 6.20 5.93 5.44 5.30 4.16 3.90 3.68 3.38 2.79 2.77 2.15 2.06 2.04 1.89 1.88 1.80 1.76 1.64 1.58 1.55 1.53 1.51 1.47 1.46 1.43 1.39 1.39 1.37 1.33 1.30 1.21 1.15 1.12 1.06 1.03 1 2 2 2 2 2 2 2 2 1 1 1 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 S S S S S S S S S S S P:z S S P:y S S P:y P:x S P:z S S S S S P:x S S P:y S S -7.353 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 87 149 152 151 154 158 155 160 157 337 332 228 336 223 229 109 222 333 110 227 221 108 153 319 111 322 334 326 331 225 150 323 318 156 335 330 N C C C C C C C C H H H H H H C H H C H H C C H C H H H H H C H H C H H -18.985 2.00 904 A 11.17 10.20 5.17 5.05 4.33 3.97 3.65 3.63 3.55 3.45 3.17 3.05 2.93 2.58 2.53 2.16 1.79 1.43 1.40 1.39 -1.29 1.13 1.11 1.06 1.04 1.03 1.02 2 2 1 1 1 1 1 1 2 2 2 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 S S P:x S S S S P:z S S S S P:x S S S S P:y S S P:x S S S S S P:z -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 -6.581 -7.353 -15.871 -15.871 -15.871 -6.581 -5.048 -15.871 -15.871 -6.581 -6.581 -5.048 -6.581 -6.581 5.519 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 2.00 1.00 0.67 2.00 2.00 1.00 1.00 0.67 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.67 146 148 85 299 293 295 298 85 145 143 140 294 147 142 101 300 301 101 238 313 147 236 237 311 240 310 103 C C N H H H H N C C C H C C C H H C H H C H H H H H C -18.969 2.00 905 A 8.49 6.42 5.94 5.73 5.14 3.93 3.70 2.64 2.59 2.39 2.22 2.20 2.12 2.10 1.82 1.80 1.75 1.69 1.66 1.60 1.59 1.55 1.53 1.48 1.29 1.28 1.26 1.23 1.19 1.16 1.07 1.06 1.02 1 2 2 2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 P:x S S S S S S S S S S S S S S S P:y S S P:z S S S S P:z S S S P:z S S P:z S -7.353 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -15.871 -5.048 -6.581 -6.581 -5.048 -6.581 1.00 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 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 2.00 0.67 1.00 1.00 0.67 1.00 86 164 170 166 172 163 161 167 360 196 195 169 343 347 361 194 107 346 193 165 355 341 342 354 106 191 357 107 105 192 350 171 358 N C C C C C C C H H H C H H H H C H H C H H H H C H H C C H H C H -18.962 2.00 906 A 8.20 7.10 4.77 4.16 3.63 3.38 3.31 2.86 2.79 2.79 2.73 2.66 2.57 2.49 2.22 2.20 2.12 1.98 1.98 1.85 1.79 1.77 1.72 1.69 1.56 1.53 1.41 1.39 1.27 1.22 1.21 1.13 1.12 1.01 2 2 2 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 S S S S P:x S P:y S S S S S P:z S S S S S S S S P:x S P:z P:z S P:y P:z S S S S S S -15.871 -15.871 -15.871 -15.871 -7.353 -6.581 -7.353 -6.581 -6.581 -15.871 -15.871 -6.581 -7.353 -6.581 -15.871 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 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 1.00 2.00 1.00 1.00 2.00 2.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 2.00 1.00 1.00 128 130 125 127 88 289 88 216 287 131 136 288 88 281 133 217 215 95 134 280 213 94 214 129 95 286 112 112 212 283 270 112 279 285 C C C C N H N H H C C H N H C H H C C H H C H C C H C C H H H C H H -18.934 2.00 907 A 8.54 7.60 5.45 5.26 4.84 3.74 3.16 3.12 2.87 2.55 2.48 2.46 2.34 2.30 2.20 2.17 2.15 2.06 2.03 2.03 1.94 1.90 1.88 1.75 1.72 1.45 1.39 1.21 1.18 1.07 1.01 1.01 2 2 1 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 S S P:y S S P:z P:x S S S S S S S S S S S S S S P:x P:x S P:z S P:y S S S S S -15.871 -15.871 -7.353 -15.871 -15.871 -7.353 -5.048 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -15.871 -6.581 -15.871 -6.581 -6.581 2.00 2.00 1.00 2.00 2.00 1.00 0.67 1.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 0.67 0.67 1.00 0.67 1.00 0.67 2.00 1.00 2.00 1.00 1.00 119 121 84 115 113 84 97 200 257 258 122 124 202 201 247 264 263 246 245 93 118 114 120 265 93 248 98 116 249 97 205 251 C C N C C N C H H H C C H H H H H H H C C C C H C H C C H C H H -18.816 2.00 908 A 11.34 11.08 5.08 4.99 4.93 4.67 4.49 4.22 3.76 3.57 3.36 2.28 2.24 2.22 2.20 2.14 2.05 1.73 1.70 1.57 1.57 1.55 1.49 1.33 1.23 1.12 2 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 S S S S S P:z S S P:y S S S S S P:y S S S S S P:x S P:y P:z P:z P:x -15.871 -15.871 -15.871 -6.581 -15.871 -7.353 -6.581 -6.581 -7.353 -6.581 -6.581 -6.581 -6.581 -15.871 -5.048 -6.581 -6.581 -15.871 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 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 0.67 1.00 1.00 2.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 178 176 179 396 181 83 397 383 83 395 382 385 398 91 177 377 399 92 378 384 177 400 180 91 92 91 C C C H C N H H N H H H H C C H H C H H C H C C C C -18.771 2.00 909 A 7.01 6.34 6.21 5.54 5.00 3.70 3.03 2.80 2.64 2.61 2.60 2.35 2.24 2.09 2.07 1.93 1.82 1.77 1.70 1.66 1.60 1.58 1.55 1.52 1.49 1.28 1.21 1.08 1.07 1.05 1.01 2 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 2 1 1 2 1 2 1 1 1 1 1 S S S S P:y P:z S S P:x S S S S S P:y S S S S S S S S S S S P:x S S S S -15.871 -15.871 -15.871 -15.871 -7.353 -7.353 -6.581 -6.581 -5.048 -6.581 -15.871 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -15.871 -15.871 -15.871 -6.581 -6.581 -15.871 -6.581 -15.871 -5.048 -6.581 -6.581 -6.581 -6.581 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 0.67 1.00 2.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 2.00 0.67 1.00 1.00 1.00 1.00 181 179 182 184 83 83 398 399 90 385 175 366 400 371 180 384 367 365 176 178 173 379 375 92 370 89 183 392 376 383 372 C C C C N N H H C H C H H H C H H H C C C H H C H C C H H H H -18.719 2.00 910 A 9.93 9.60 7.66 6.06 4.86 4.40 4.40 4.30 3.81 3.59 3.57 3.53 3.12 2.88 2.65 1.87 1.49 1.45 1.40 -1.30 1.26 1.24 -1.22 1.14 1.09 2 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 2 1 1 S S P:x S S S S S S S S S S P:x P:y S S S S P:y P:x S P:y P:y P:x -15.871 -15.871 -7.353 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -5.048 -5.048 -6.581 -15.871 -6.581 -6.581 5.519 -5.048 -15.871 5.519 -5.048 -5.048 2.00 2.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 0.67 0.67 1.00 2.00 1.00 1.00 0.00 0.67 2.00 0.00 0.67 0.67 116 118 84 99 261 244 121 243 262 253 119 254 242 117 99 200 122 202 201 116 120 117 99 116 97 C C N C H H C H H H C H H C C H C H H C C C C C C -18.689 2.00 911 A 9.82 9.46 5.97 5.46 4.75 4.75 4.51 4.40 4.36 4.17 4.10 3.99 3.46 3.08 2.96 2.03 1.94 1.90 -1.58 1.57 1.49 1.28 1.20 1.06 1.05 2 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 S S S S S S S P:y S S P:z P:y S S S S S P:x P:y S S S P:z P:y S -15.871 -15.871 -15.871 -6.581 -15.871 -15.871 -6.581 -7.353 -6.581 -6.581 -7.353 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 5.519 -6.581 -6.581 -15.871 -5.048 -5.048 -6.581 2.00 2.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.00 1.00 1.00 2.00 0.67 0.67 1.00 134 136 96 274 128 130 276 88 269 270 88 135 275 271 277 216 288 96 135 215 217 135 129 112 289 C C C H C C H N H H N C H H H H H C C H H C C C H -18.603 2.00 912 A 7.44 7.24 7.12 6.29 6.05 4.87 4.81 4.61 3.62 3.32 3.32 3.10 2.80 2.45 2.38 2.36 2.34 2.07 1.84 1.65 1.56 1.51 1.33 1.31 1.08 -1.07 -1.03 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 S S S S S P:y S S S P:z S S P:y S S S S S S S P:z P:z S P:y S P:y P:y -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 -7.353 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -15.871 -5.048 -15.871 5.519 5.519 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 2.00 0.67 2.00 0.00 0.00 163 161 172 170 105 86 353 359 191 86 193 343 162 358 192 341 342 352 346 347 171 106 162 105 106 105 161 C C C C C N H H H N H H C H H H H H H H C C C C C C C -18.555 2.00 913 A 11.22 10.70 5.96 4.89 4.24 3.80 3.79 3.73 3.71 3.63 3.15 2.83 2.54 2.45 2.37 2.30 1.89 1.48 1.21 1.20 1.15 2 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 S S P:y S S S S S S P:x P:x P:x S S S S S S S S S -15.871 -15.871 -7.353 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -5.048 -7.353 -5.048 -15.871 -15.871 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 2.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 2.00 2.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 139 137 85 233 100 309 235 234 308 100 85 138 143 148 303 302 145 146 304 307 293 C C N H C H H H H C N C C C H H C C H H H -18.332 2.00 914 A 7.77 7.45 6.31 5.36 4.80 4.21 3.66 3.61 3.51 3.30 2.84 2.80 2.75 2.72 2.52 2.48 2.39 2.27 2.26 2.08 1.96 1.64 1.60 1.53 1.35 1.25 1.11 2 2 2 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 S S S P:z S S S S S S S S P:x S S P:z S P:y S S S P:y S S S S S -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -5.048 -6.581 -15.871 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 2.00 2.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 0.67 1.00 2.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 124 115 122 84 93 113 263 205 264 98 204 265 114 203 114 113 247 123 260 259 246 84 256 248 245 252 251 C C C N C C H H H C H H C H C C H C H H H N H H H H H -18.318 2.00 915 A 5.85 5.13 4.98 4.10 3.89 3.80 2.96 2.88 2.81 2.26 2.22 2.12 2.10 2.10 2.09 2.09 2.06 1.91 1.89 1.86 1.76 1.74 1.64 1.61 1.60 1.50 1.45 1.36 1.22 1.18 1.15 1.11 1.02 1.02 2 1 2 2 2 2 1 2 1 1 1 1 1 2 2 1 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 S P:y S S S S S S S S P:x P:z S S S S S S S S S S P:y S P:y S S S S S S S S S -15.871 -7.353 -15.871 -15.871 -15.871 -15.871 -6.581 -15.871 -6.581 -6.581 -5.048 -7.353 -6.581 -15.871 -15.871 -6.581 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -5.048 -15.871 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 2.00 1.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 0.67 1.00 1.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 0.67 2.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 154 87 157 155 152 108 222 151 223 225 153 87 332 111 160 221 149 110 153 326 224 226 156 158 152 334 229 228 333 335 339 330 227 327 C N C C C C H C H H C N H C C H C C C H H H C C C H H H H H H H H H -18.306 2.00 916 A 5.90 5.71 5.07 4.79 3.11 2.96 2.84 2.79 2.77 2.75 2.42 2.39 2.29 2.11 2.05 1.99 1.89 1.88 1.76 1.72 1.57 1.46 1.44 1.43 1.38 1.32 1.29 1.26 1.18 1.12 1.11 1.06 1.06 1.00 2 2 1 2 2 2 2 2 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 S S P:z S S S S S S S P:y S S S S S S S S S S S S P:x S P:z P:z S S P:z S S S P:y -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -15.871 -5.048 -6.581 -6.581 -15.871 -5.048 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 1.00 1.00 2.00 1.00 1.00 1.00 2.00 2.00 1.00 0.67 1.00 0.67 0.67 1.00 2.00 0.67 1.00 1.00 2.00 0.67 160 158 87 151 157 149 155 111 109 319 87 229 228 318 323 322 154 317 337 227 150 110 225 150 325 159 149 331 152 109 226 224 108 156 C C N C C C C C C H N H H H H H C H H H C C H C H C C H C C H H C C -18.304 2.00 917 A 7.74 7.68 6.39 4.90 4.75 3.82 3.64 3.59 3.47 3.23 2.83 2.74 2.68 2.63 2.46 2.29 2.10 2.06 1.88 1.80 1.78 1.66 1.54 1.43 1.36 1.33 1.19 1.17 2 2 2 2 2 1 1 1 2 1 1 1 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 P:x S S S P:z S S S S S S P:z S P:y S P:z P:y S S -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -15.871 -7.353 -6.581 -6.581 -6.581 -7.353 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -7.353 -6.581 -5.048 -5.048 -6.581 -6.581 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 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 133 127 131 125 95 213 214 211 94 88 210 212 209 88 287 126 285 284 286 280 126 281 88 206 132 125 279 278 C C C C C H H H C N H H H N H C H H H H C H N H C C H H -18.284 2.00 918 A 8.54 7.32 6.07 4.39 4.39 3.97 3.89 3.76 3.67 3.16 3.04 3.01 2.91 2.62 2.58 2.46 2.30 2.25 2.18 2.10 1.86 1.84 1.75 1.47 1.35 1.34 1.07 1.00 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 S S S S S S S P:z P:y S S S S S S S P:z S S S S P:y P:z S S S S P:y -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -7.353 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -15.871 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -15.871 -5.048 2.00 2.00 2.00 2.00 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 1.00 1.00 2.00 1.00 0.67 0.67 1.00 1.00 1.00 2.00 0.67 169 167 166 107 104 164 188 86 86 195 190 189 196 357 356 354 168 360 194 165 350 164 165 361 187 351 168 104 C C C C C C H N N H H H H H H H C H H C H C C H H H C C -18.114 2.00 919 A 9.89 7.57 6.56 6.34 5.61 4.67 4.36 3.73 3.68 3.38 3.03 2.37 2.34 2.19 2.12 2.02 2.02 1.88 1.72 1.57 1.40 1.34 1.32 1.20 2 1 2 2 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 S P:x S S S S S S S S S S S S S S S P:x S S S S P:x S -15.871 -7.353 -15.871 -15.871 -15.871 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -15.871 2.00 1.00 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 2.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 2.00 175 83 173 184 89 392 182 393 394 90 366 367 365 374 381 174 380 174 375 371 370 372 183 183 C N C C C H C H H C H H H H H C H C H H H H C C -18.110 2.00 920 A 9.04 6.79 6.61 5.48 4.63 4.28 3.46 3.37 3.34 3.22 3.16 3.13 2.55 2.54 2.54 2.38 2.23 2.19 1.74 1.69 1.68 1.60 1.47 1.29 1.24 1.20 2 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 S S S S S S S S S S P:z P:y P:z S S S S S S S P:x S S S P:z P:y -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -7.353 -7.353 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -7.353 -6.581 -6.581 -15.871 -5.048 -5.048 2.00 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 1.00 2.00 0.67 0.67 142 145 140 103 143 240 102 241 239 238 85 85 141 236 237 312 313 306 311 141 85 307 310 144 140 144 C C C C C H C H H H N N C H H H H H H C N H H C C C -17.276 2.00 921 A 4.40 4.29 3.54 3.30 3.21 2.95 2.75 2.43 2.34 2.32 2.32 2.29 2.15 1.98 1.97 1.95 1.88 1.85 1.81 1.78 1.78 1.76 1.69 1.65 1.63 1.61 1.52 1.51 1.43 1.29 1.27 1.25 1.17 1.16 1.13 1.12 1.11 1.06 1.03 2 2 2 2 2 2 2 1 2 1 1 1 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S P:y S S S S S S S S S S S S S P:z S S P:y S P:z S S S S S S S P:x -15.871 -15.871 -15.871 -21.259 -15.871 -15.871 -15.871 -6.581 -15.871 -6.581 -6.581 -5.048 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -15.871 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 0.67 1.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 2.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 124 123 97 84 117 114 98 204 121 205 203 122 199 118 251 249 197 268 256 115 120 250 243 99 263 113 252 198 93 200 98 255 202 245 242 201 265 244 116 C C C N C C C H C H H C H C H H H H H C C H H C H C H H C H C H H H H H H H C -17.272 2.00 922 A 4.60 4.32 3.66 3.28 3.12 2.67 2.62 2.60 2.58 2.58 2.22 2.20 2.20 2.07 2.04 1.96 1.96 1.88 1.86 1.79 1.71 1.69 1.65 1.57 1.47 1.43 1.43 1.40 1.39 1.37 1.35 1.27 1.20 1.17 1.15 1.15 1.14 1.12 1.12 1.08 1.06 1.05 1.02 2 2 2 2 2 2 2 1 1 1 1 2 2 2 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 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 P:y S S S P:z S S S P:x S S S S S S P:y S S S P:x S P:y S -21.259 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -15.871 -6.581 -5.048 -6.581 -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 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 2.00 2.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 2.00 1.00 0.67 1.00 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 83 92 180 177 91 90 184 377 390 372 388 183 175 181 378 399 379 178 174 397 92 375 373 391 176 366 89 376 179 389 365 367 392 374 400 90 369 393 394 180 398 182 395 N C C C C C C H H H H C C C H H H C C H C H H H C H C H C H H H H H H C H H H C H C H -17.230 2.00 923 A 4.20 4.19 3.85 3.09 3.06 2.96 2.59 2.53 2.36 2.36 2.28 2.27 2.24 2.05 1.92 1.91 1.86 1.82 1.72 1.70 1.70 1.69 1.67 1.65 1.58 1.48 1.45 1.42 1.41 1.33 1.32 1.31 1.30 1.30 1.28 1.18 1.12 1.12 1.03 1.00 2 2 2 2 2 1 2 2 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 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 S P:z S S S S S S P:z S S S P:x P:x S P:z S -15.871 -15.871 -21.259 -15.871 -15.871 -6.581 -15.871 -15.871 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -5.048 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 1.00 2.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 0.67 2.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 101 147 85 145 144 297 141 142 305 148 302 295 100 296 102 306 300 139 236 238 237 138 301 303 146 103 232 239 241 316 240 140 294 230 293 147 143 231 101 233 C C N C C H C C H C H H C H C H H C H H H C H H C C H H H H H C H H H C C H C H -17.200 2.00 924 A 5.14 4.86 3.99 3.04 3.01 2.81 2.79 2.61 2.57 2.52 2.49 2.37 2.27 2.26 2.22 2.21 2.20 1.85 1.74 1.73 1.59 1.59 1.57 1.53 1.46 1.43 1.37 1.36 1.30 1.29 1.28 1.26 1.23 1.19 1.16 1.14 1.12 1.10 1.06 2 2 2 1 2 1 2 1 1 1 2 2 2 1 1 2 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 P:y P:z S S S S S P:z P:z S P:x S P:x S -15.871 -15.871 -21.259 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -15.871 -15.871 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -15.871 2.00 2.00 2.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 2.00 2.00 2.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 2.00 159 160 87 324 109 318 150 319 321 317 157 110 108 320 326 156 153 219 329 328 111 151 331 339 229 158 160 225 224 226 220 325 159 149 222 108 338 109 154 C C N H C H C H H H C C C H H C C H H H C C H H H C C H H H H H C C H C H C C -17.185 2.00 925 A 4.36 4.14 3.96 3.67 3.26 3.25 2.72 2.44 2.40 2.31 2.24 2.23 2.19 2.18 2.18 2.15 2.07 1.91 1.82 1.76 1.75 1.66 1.50 1.50 1.47 1.47 1.44 1.43 1.43 1.40 1.38 1.28 1.28 1.23 1.16 1.16 1.13 1.13 1.12 1.02 1.00 2 2 2 2 2 2 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 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 P:x P:y S S P:z S S S S S P:y -15.871 -15.871 -21.259 -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 -15.871 -5.048 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -15.871 -6.581 -5.048 -15.871 -6.581 -6.581 -6.581 -6.581 -5.048 2.00 2.00 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 2.00 0.67 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 2.00 1.00 0.67 2.00 1.00 1.00 1.00 1.00 0.67 129 130 88 112 94 135 133 132 279 217 215 216 273 126 207 282 283 136 128 269 208 96 211 278 272 209 206 276 280 210 95 125 127 281 134 95 213 271 290 270 112 C C N C C C C C H H H H H C H H H C C H H C H H H H H H H H C C C H C C H H H H C -17.173 2.00 926 A 5.42 4.74 4.05 3.74 2.89 2.82 2.67 2.67 2.64 2.58 2.50 2.44 2.43 2.16 2.15 2.15 2.04 1.98 1.67 1.67 1.66 1.65 1.53 1.41 1.29 1.27 1.23 1.22 1.20 1.19 1.18 1.14 1.11 1.11 1.07 1.06 1.04 1.01 2 2 2 2 2 1 1 1 1 1 1 2 2 1 1 2 1 1 2 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 P:y S P:y S P:y S S S S -15.871 -15.871 -15.871 -21.259 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -5.048 -6.581 -15.871 -6.581 -6.581 -15.871 -15.871 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 0.67 1.00 2.00 1.00 1.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 168 169 106 86 165 349 189 190 362 363 188 104 162 167 351 172 348 187 171 166 107 364 195 163 186 191 105 350 343 164 354 104 341 169 355 185 342 353 C C C N C H H H H H H C C C H C H H C C C H H C H H C H H C H C H C H H H H -16.904 2.00 927 A 8.00 5.43 5.37 3.98 3.49 3.37 3.05 2.97 2.96 2.95 2.83 2.69 2.35 2.28 2.11 2.03 2.01 1.99 1.82 1.78 1.75 1.58 1.50 1.42 1.34 1.25 1.23 1.22 1.19 -1.14 1.11 1.07 1.06 1.02 2 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 S S S S S S P:x S S S S S S P:x S S S P:x S S S S P:y S P:x P:z S S P:y P:x S P:z S P:y -15.871 -6.581 -6.581 -15.871 -15.871 -6.581 -5.048 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -15.871 -6.581 -6.581 -7.353 -6.581 -15.871 -6.581 -15.871 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 5.519 -6.581 -5.048 -6.581 -5.048 2.00 1.00 1.00 2.00 2.00 1.00 0.67 2.00 1.00 1.00 1.00 1.00 1.00 0.67 2.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.00 1.00 0.67 1.00 0.67 129 208 207 130 132 292 128 126 215 217 288 289 291 112 128 216 285 88 206 133 290 127 125 210 129 131 209 212 112 128 286 128 282 129 C H H C C H C C H H H H H C C H H N H C H C C H C C H H C C H C H C -16.898 2.00 928 A 6.63 5.98 5.43 5.32 4.64 4.35 4.33 4.23 4.05 3.76 3.31 3.20 2.82 2.43 2.43 2.42 2.38 2.26 2.17 1.91 1.91 1.91 1.91 1.79 1.50 1 1 3 1 1 1 3 4 1 1 4 1 1 2 2 2 1 1 1 2 2 2 2 1 2 P:x P:z S P:y P:z P:x S S P:y P:z S P:y P:z S S S P:y P:x P:x S S S S P:y S -9.955 -9.955 -15.778 -9.955 -9.955 -9.955 -15.778 3.817 -9.955 -9.955 3.817 -9.955 -9.955 -27.198 -27.198 -27.198 -9.955 -9.955 -9.955 -27.198 -27.198 -27.198 -27.198 -9.955 -27.198 1.33 1.33 2.00 1.33 1.33 1.33 2.00 0.00 1.33 1.33 0.00 1.33 1.33 2.00 2.00 2.00 1.33 1.33 1.33 2.00 2.00 2.00 2.00 1.33 2.00 22 24 1 21 58 56 2 1 24 23 2 58 55 23 22 21 57 57 23 56 24 57 55 55 58 O O P O O O P P O O P O O O O O O O O O O O O O O -16.875 2.00 929 A 6.34 4.86 4.44 4.02 3.99 3.20 3.13 2.59 2.37 2.37 2.36 2.33 2.02 1.97 1.81 1.79 1.76 1.74 1.63 1.58 1.56 1.55 1.54 1.51 1.45 1.45 1.43 1.38 1.38 1.35 1.26 1.25 1.24 1.14 1.13 1.05 1.01 2 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 S S S S S S S S S P:z S S P:z S S S S S S S P:z P:z S P:y S S P:z P:y S P:x S S S P:z S P:z S -15.871 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -5.048 -6.581 -15.871 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -15.871 -7.353 -15.871 -6.581 -5.048 -5.048 -15.871 -5.048 -15.871 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 2.00 1.00 2.00 1.00 1.00 2.00 1.00 2.00 1.00 0.67 1.00 2.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 2.00 1.00 2.00 1.00 0.67 0.67 2.00 0.67 2.00 1.00 1.00 0.67 1.00 0.67 1.00 138 315 144 316 314 139 230 147 235 137 234 145 102 309 311 236 308 296 233 237 146 100 137 85 143 297 144 101 148 139 141 298 294 143 238 145 231 C H C H H C H C H C H C C H H H H H H H C C C N C H C C C C C H H C H C H -16.811 2.00 930 A 6.31 5.68 5.15 4.99 4.99 4.47 4.34 3.94 3.82 3.50 3.38 3.31 2.85 2.81 2.70 2.52 2.48 2.47 2.47 1.93 1.93 1.93 1.92 1.76 1.51 1.10 1 1 1 1 3 4 1 1 3 4 1 1 1 1 1 1 2 2 2 2 2 2 2 1 2 1 P:z P:x P:x P:z S S P:y P:y S S P:y P:z P:x P:y P:z P:y S S S S S S S P:x S P:z -9.955 -9.955 -9.955 -9.955 -15.778 3.817 -9.955 -9.955 -15.778 3.817 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -9.955 -27.198 -9.955 1.33 1.33 1.33 1.33 2.00 0.00 1.33 1.33 2.00 0.00 1.33 1.33 1.33 1.33 1.33 1.33 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.33 2.00 1.33 58 56 22 24 2 2 58 21 1 1 24 55 57 57 23 55 56 57 55 58 23 22 21 23 24 57 O O O O P P O O P P O O O O O O O O O O O O O O O O -16.787 2.00 931 A 8.87 5.89 5.19 4.39 4.39 3.57 3.52 3.50 3.34 3.24 2.35 2.17 2.11 2.03 2.00 1.91 1.89 1.87 1.79 1.78 1.68 1.67 1.63 1.58 1.52 1.49 1.47 1.38 1.36 -1.31 1.26 1.22 1.19 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 S S S S S S S S S S S S S S P:x P:x S S P:y S P:y S P:y P:x S S S P:x P:z P:x P:x S P:y -15.871 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -5.048 -5.048 -6.581 -15.871 -5.048 -15.871 -5.048 -15.871 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 5.519 -7.353 -6.581 -5.048 2.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 0.67 0.67 1.00 2.00 0.67 2.00 0.67 2.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.00 1.00 1.00 0.67 171 344 345 168 172 363 342 347 362 341 343 356 167 357 170 171 346 170 170 169 168 162 104 172 350 190 189 106 167 171 86 364 169 C H H C C H H H H H H H C H C C H C C C C C C C H H H C C C N H C -16.776 2.00 932 A 6.64 6.07 4.73 4.69 4.44 4.02 3.52 2.98 2.75 2.74 2.59 2.56 2.54 2.45 2.34 2.15 2.11 2.09 1.94 1.89 1.82 1.75 1.57 1.45 1.44 1.41 1.35 1.34 1.27 1.19 1.07 1.05 2 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 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 P:z S S S S S S S S P:z P:x S P:z P:x P:x S S P:z S S P:z -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -5.048 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -7.353 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 2.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 0.67 2.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 120 123 268 266 197 267 257 121 260 259 122 119 124 201 202 203 204 119 258 117 84 98 200 97 121 122 252 199 123 205 198 124 C C H H H H H C H H C C C H H H H C H C N C H C C C H H C H H C -16.724 2.00 933 A 8.32 5.29 5.26 4.14 4.09 3.14 3.11 3.09 2.73 2.69 2.17 2.16 2.02 1.92 1.89 1.89 1.66 1.65 1.64 1.53 1.48 1.46 1.42 1.41 1.29 1.28 1.27 1.20 1.13 1.13 1.12 1.10 1.09 1.04 -1.02 1.01 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 S S S S S S S S S S S P:x S S S S P:x S S S S S P:y S P:x P:y S S P:y P:x S S P:x S P:x S -15.871 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -5.048 -6.581 -15.871 -6.581 -15.871 -5.048 -6.581 -6.581 -6.581 -15.871 -15.871 -5.048 -6.581 -7.353 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -15.871 -5.048 -6.581 5.519 -6.581 2.00 1.00 1.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 0.67 1.00 2.00 1.00 2.00 0.67 1.00 1.00 1.00 2.00 2.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 2.00 0.67 1.00 0.00 1.00 156 218 340 159 157 226 224 153 320 321 225 155 339 160 334 155 156 338 335 318 154 150 158 317 87 157 323 222 155 110 221 158 157 322 156 319 C H H C C H H C H H H C H C H C C H H H C C C H N C H H C C H C C H C H -16.716 2.00 934 A 6.83 5.63 5.49 3.66 3.59 2.91 2.87 2.83 2.61 2.57 2.31 2.30 2.24 2.04 1.97 1.90 1.89 1.87 1.78 1.72 1.67 1.61 1.53 1.45 1.45 1.41 1.37 1.30 1.29 1.21 1.18 1.18 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 S S S S S P:z P:y S S S S S S S S S P:z P:x P:x S S P:y S P:z S S P:x S S S S S -15.871 -6.581 -6.581 -15.871 -6.581 -7.353 -5.048 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -15.871 -5.048 -15.871 -6.581 -5.048 -6.581 -15.871 -6.581 -6.581 -21.259 2.00 1.00 1.00 2.00 1.00 1.00 0.67 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 2.00 0.67 2.00 1.00 0.67 1.00 2.00 1.00 1.00 2.00 174 386 387 173 381 83 173 380 175 183 393 394 368 373 369 370 90 89 175 379 378 174 91 182 177 377 174 374 182 392 388 83 C H H C H N C H C C H H H H H H C C C H H C C C C H C H C H H N -16.633 2.00 935 A 6.87 5.19 4.43 3.48 2.84 2.82 2.59 2.49 2.41 2.39 2.38 2.23 2.10 2.02 2.01 1.91 1.82 1.81 1.73 1.68 1.63 1.63 1.57 1.56 1.51 1.47 1.44 1.44 1.44 1.37 1.15 1.14 1.10 1.08 1.07 1.03 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 S S S S S S S S S S S S P:x S S P:y S P:y S S P:x P:y S P:y S S S S S P:z S S S S S P:z -15.871 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -5.048 -6.581 -6.581 -7.353 -15.871 -5.048 -15.871 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -15.871 -6.581 -6.581 -7.353 -6.581 -6.581 -6.581 -6.581 -15.871 -5.048 2.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 0.67 1.00 1.00 1.00 2.00 0.67 2.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 0.67 120 267 266 117 121 197 198 202 119 201 258 123 116 199 260 84 122 119 118 262 121 99 268 97 242 200 116 257 259 84 250 255 243 248 114 119 C H H C C H H H C H H C C H H N C C C H C C H C H H C H H N H H H H C C -16.620 2.00 936 A 5.73 4.69 3.99 3.73 3.49 3.40 3.36 3.05 2.96 2.93 2.48 2.45 2.12 2.01 1.99 1.97 1.96 1.91 1.89 1.84 1.76 1.76 1.63 1.57 1.39 1.32 1.28 1.25 1.24 1.22 1.21 1.16 1.08 1.07 1.05 1.04 1.02 1.00 2 1 1 2 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 S S S S S S S S S S S S S S S S P:z S S S S P:z P:z P:z P:y S S P:z S S P:y P:y S P:z P:x S S P:z -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -7.353 -5.048 -5.048 -5.048 -6.581 -15.871 -5.048 -6.581 -15.871 -5.048 -5.048 -15.871 -5.048 -5.048 -6.581 -6.581 -5.048 2.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 2.00 2.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 2.00 0.67 1.00 2.00 0.67 0.67 2.00 0.67 0.67 1.00 1.00 0.67 138 314 315 144 308 230 310 137 309 147 316 296 298 139 143 303 137 297 234 235 311 85 146 144 137 237 146 138 294 145 101 100 148 143 139 236 295 145 C H H C H H H C H C H H H C C H C H H H H N C C C H C C H C C C C C C H H C -16.609 2.00 937 A 9.39 7.98 6.62 5.53 4.90 4.13 4.02 3.42 3.20 3.03 2.86 2.41 2.25 2.19 2.12 2.05 1.90 1.88 1.82 1.72 1.62 1.56 1.32 1.25 1.23 1.14 1.11 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 S S S S S P:x S S S S P:y S P:x S S S S S P:z P:x S P:x P:z P:x P:y P:y S -15.871 -6.581 -6.581 -6.581 -15.871 -7.353 -6.581 -15.871 -6.581 -6.581 -5.048 -6.581 -5.048 -15.871 -6.581 -15.871 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -15.871 2.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 0.67 1.00 0.67 2.00 1.00 2.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 2.00 183 369 368 371 182 83 370 184 365 367 182 381 184 173 386 174 380 387 182 90 366 92 183 183 173 183 180 C H H H C N H C H H C H C C H C H H C C H C C C C C C -16.561 2.00 938 A 9.28 7.58 6.93 5.54 5.13 4.06 3.54 3.15 3.01 2.92 2.71 2.63 2.32 2.30 1.78 -1.65 1.47 -1.46 1.36 1.26 1.24 1.20 1.16 1.13 1.05 1.03 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 S S S S S S P:y S S S P:y P:y P:y P:y S P:y S P:y S P:z S S S S P:x S -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -5.048 -15.871 -6.581 -6.581 -5.048 -5.048 -5.048 -7.353 -15.871 5.519 -6.581 5.519 -6.581 -5.048 -6.581 -15.871 -6.581 -6.581 -7.353 -6.581 2.00 1.00 1.00 1.00 2.00 1.00 0.67 2.00 1.00 1.00 0.67 0.67 0.67 1.00 2.00 0.00 1.00 0.00 1.00 0.67 1.00 2.00 1.00 1.00 1.00 1.00 141 232 231 312 140 313 141 142 239 241 142 140 103 85 147 141 240 140 308 140 297 138 311 314 85 316 C H H H C H C C H H C C C N C C H C H C H C H H N H -16.531 2.00 939 A 8.38 7.62 6.63 6.54 6.43 4.96 4.08 3.07 2.76 2.48 2.46 2.39 2.32 2.19 1.98 1.72 1.56 1.54 1.45 1.41 1.30 1.28 1.26 1.22 -1.17 1.16 1.14 1.13 1.04 1.01 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 2 1 1 1 S S S S S S P:z S S S S P:x P:x P:x P:z P:z S S S S S S S P:x P:x S S S S P:x -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -15.871 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -15.871 -15.871 -6.581 -15.871 -6.581 -6.581 -5.048 5.519 -6.581 -15.871 -6.581 -6.581 -5.048 2.00 1.00 2.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 2.00 0.67 0.67 0.67 0.67 0.67 1.00 2.00 2.00 1.00 2.00 1.00 1.00 0.67 0.00 1.00 2.00 1.00 1.00 0.67 132 290 131 291 284 285 131 278 209 210 133 133 132 94 132 94 207 129 135 288 128 279 208 131 132 211 94 289 273 128 C H C H H H C H H H C C C C C C H C C H C H H C C H C H H C -16.487 2.00 940 A 7.75 6.23 4.64 4.19 3.89 3.69 3.38 3.37 2.94 2.79 2.68 2.53 2.35 2.29 2.09 1.85 1.83 1.78 1.66 1.65 1.40 1.36 1.33 1.26 1.26 1.25 1.23 1.20 1.07 1.04 1.01 1.01 1.00 2 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 S S S S S S S S P:x S S S S P:y S S S S P:x S P:y S S S S P:x S S P:z P:y S S P:x -15.871 -6.581 -6.581 -6.581 -15.871 -15.871 -15.871 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -15.871 -5.048 -6.581 -5.048 -15.871 -15.871 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -15.871 -5.048 2.00 1.00 1.00 1.00 2.00 2.00 2.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 2.00 0.67 1.00 0.67 2.00 2.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 2.00 0.67 162 185 364 358 161 171 163 192 161 345 344 359 191 105 357 352 193 170 162 346 161 168 172 363 341 171 342 361 105 163 350 167 170 C H H H C C C H C H H H H C H H H C C H C C C H H C H H C C H C C -16.479 2.00 941 A 5.74 4.93 4.87 4.44 3.83 3.53 3.52 3.50 3.44 3.12 3.10 3.10 3.09 2.97 2.87 2.81 2.79 2.78 2.37 2.28 2.07 1.69 1.62 -1.43 1.25 1.23 1.23 1.21 -1.08 1.06 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 2 1 S S S P:x P:x S S S S S S S S P:x S S S S S P:y S P:y P:y P:x S S S S P:x P:x -6.581 -15.871 -6.581 -5.048 -5.048 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -15.871 -5.048 -6.581 -15.871 -6.581 -6.581 -6.581 -5.048 -15.871 -5.048 -5.048 5.519 -6.581 -6.581 -15.871 -6.581 5.519 -5.048 1.00 2.00 1.00 0.67 0.67 1.00 1.00 2.00 1.00 2.00 1.00 1.00 2.00 0.67 1.00 2.00 1.00 1.00 1.00 0.67 2.00 0.67 0.67 0.00 1.00 1.00 2.00 1.00 0.00 0.67 335 155 334 155 110 340 329 156 218 110 320 325 159 156 322 158 328 323 321 158 153 109 159 155 338 339 109 332 156 157 H C H C C H H C H C H H C C H C H H H C C C C C H H C H C C -16.447 2.00 942 A 8.74 6.96 5.38 5.06 4.40 3.86 3.58 3.54 3.34 3.19 3.01 2.71 2.48 2.30 2.27 2.23 2.16 2.14 2.03 1.79 1.77 1.75 1.71 1.64 1.64 1.62 1.13 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 S S S S S S P:z S S P:x S S P:z S S P:z S P:y S S S S S P:y S S S -15.871 -6.581 -6.581 -6.581 -15.871 -15.871 -5.048 -6.581 -15.871 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -15.871 -15.871 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 2.00 1.00 1.00 1.00 2.00 2.00 0.67 1.00 2.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 2.00 2.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 135 272 273 275 134 126 134 271 136 96 292 269 95 286 287 135 206 136 125 127 274 212 270 125 281 277 213 C H H H C C C H C C H H C H H C H C C C H H H C H H H -16.437 2.00 943 A 8.83 7.31 5.40 5.04 4.87 3.70 3.70 3.64 3.43 3.33 2.69 2.54 2.36 2.31 2.16 1.95 1.93 1.85 1.65 1.50 1.47 1.46 1.23 1.21 1.18 1.08 1.07 1.02 2 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 S S S S S S S P:x P:z S S S P:y S S S S P:x P:z P:y S S P:z P:x S P:x S S -15.871 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -5.048 -5.048 -15.871 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -7.353 -5.048 -7.353 -6.581 -15.871 -5.048 -5.048 -6.581 -5.048 -6.581 -15.871 2.00 1.00 1.00 1.00 2.00 2.00 1.00 0.67 0.67 2.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 2.00 0.67 0.67 1.00 0.67 1.00 2.00 177 389 388 382 176 178 395 91 176 180 397 391 178 390 383 396 376 83 177 83 384 179 92 176 399 181 400 181 C H H H C C H C C C H H C H H H H N C N H C C C H C H C -16.393 2.00 944 A 5.76 4.84 3.69 3.44 3.31 3.10 2.97 2.93 2.78 2.67 2.66 2.54 2.43 2.32 2.27 2.22 2.02 1.87 1.80 1.76 1.68 1.66 1.59 1.58 1.32 1.28 1.18 1.14 1.04 1.04 1.01 1.01 2 1 1 1 2 1 1 2 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 S S S S S S S S S S S S S S S S S S S S P:y P:y P:z P:y S P:y S S P:x P:z P:z S -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -5.048 -5.048 -7.353 -5.048 -6.581 -5.048 -6.581 -15.871 -5.048 -5.048 -5.048 -15.871 2.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 2.00 0.67 0.67 0.67 2.00 150 220 219 336 149 338 333 153 321 158 323 322 159 152 320 227 151 327 229 339 151 158 87 159 221 150 337 154 152 152 111 109 C H H H C H H C H C H H C C H H C H H H C C N C H C H C C C C C -16.389 2.00 945 A 8.22 7.80 5.84 5.63 4.79 4.40 3.34 3.28 3.09 2.61 2.55 2.25 2.24 2.21 2.16 1.64 1.55 1.54 1.53 1.49 1.35 1.29 1.27 1.24 1.24 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 S S S S S P:y S S S P:z S S P:x S S S S P:z S P:y P:z S S S P:y -6.581 -15.871 -6.581 -15.871 -6.581 -7.353 -6.581 -6.581 -15.871 -5.048 -15.871 -6.581 -5.048 -6.581 -6.581 -6.581 -15.871 -5.048 -6.581 -5.048 -5.048 -15.871 -6.581 -6.581 -5.048 1.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 0.67 2.00 1.00 0.67 1.00 1.00 1.00 2.00 0.67 1.00 0.67 0.67 2.00 1.00 1.00 0.67 255 114 248 113 256 84 265 247 115 93 117 263 113 198 262 199 116 99 264 115 114 93 246 249 114 H C H C H N H H C C C H C H H H C C H C C C H H C -16.375 2.00 946 A 6.57 5.97 5.15 4.55 3.80 3.64 3.05 2.85 2.74 2.70 2.70 2.54 2.18 1.96 1.92 1.89 1.87 1.65 1.51 1.51 1.50 1.46 1.43 1.42 1.41 1.36 1.28 1.24 1.19 1.10 1.10 1.00 2 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 2 S S S S S S S S S P:y P:z S P:x S S P:z P:x S S S S P:x S S S S S S S S S S -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -5.048 -5.048 -6.581 -5.048 -6.581 -15.871 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -15.871 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -15.871 -6.581 -15.871 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 0.67 0.67 1.00 0.67 1.00 2.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 2.00 1.00 1.00 2.00 1.00 2.00 1.00 2.00 1.00 2.00 180 391 384 179 385 390 400 378 181 179 92 383 181 399 174 179 91 376 398 380 387 176 177 382 389 92 377 91 370 176 386 90 C H H C H H H H C C C H C H C C C H H H H C C H H C H C H C H C -16.336 2.00 947 A 6.96 4.23 3.95 3.34 3.31 3.15 3.15 3.14 2.58 2.51 2.49 2.42 2.34 2.33 2.08 2.02 2.02 2.02 1.95 1.92 1.83 1.83 1.71 1.50 1.47 1.42 1.42 1.31 1.29 1.25 1.22 1.22 1.19 1.17 1.13 1.07 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 S S P:x S P:x S P:x S S S S S S S P:y S S S P:x S S S P:y S S S S S P:y S S P:y S S P:x P:y -6.581 -6.581 -5.048 -15.871 -5.048 -6.581 -5.048 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -7.353 -21.259 -6.581 -6.581 -5.048 -15.871 -6.581 -6.581 -5.048 -6.581 -6.581 -15.871 -6.581 -6.581 -5.048 -15.871 -6.581 -5.048 -6.581 -15.871 -5.048 -5.048 1.00 1.00 0.67 2.00 0.67 1.00 0.67 2.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 0.67 2.00 1.00 1.00 0.67 1.00 1.00 2.00 1.00 1.00 0.67 2.00 1.00 0.67 1.00 2.00 0.67 0.67 348 346 106 170 170 362 107 106 355 167 356 354 352 168 86 86 345 358 171 107 347 363 105 185 349 161 357 361 168 162 344 167 353 171 164 161 H H C C C H C C H C H H H C N N H H C C H H C H H C H H C C H C H C C C -16.289 2.00 948 A 10.54 9.06 6.80 6.62 5.88 4.36 4.13 3.91 3.67 3.12 2.57 2.45 2.19 2.08 1.54 1.50 1.31 1.27 1.15 1.05 1.05 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 S S S S S S P:x S S S P:z P:y P:x S S P:y S P:y S S P:y -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -5.048 -15.871 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -7.353 -6.581 -5.048 -15.871 -15.871 -5.048 2.00 1.00 2.00 1.00 1.00 1.00 0.67 2.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 2.00 2.00 0.67 165 186 164 187 361 194 164 166 360 195 166 107 165 196 355 86 356 166 167 162 165 C H C H H H C C H H C C C H H N H C C C C -16.180 2.00 949 A 4.25 3.81 3.80 3.67 3.59 3.39 3.03 3.02 2.80 2.66 2.58 2.46 2.44 2.21 2.08 2.05 2.04 2.02 1.99 1.85 1.72 1.70 1.67 1.62 1.62 1.54 1.53 1.49 1.36 1.35 1.34 1.34 1.25 1.21 1.11 1.07 1.06 1.04 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 S S S S S S S S S P:y S S S P:y S S S S S S S P:x S S S S S S S P:z P:x S P:x P:z S P:y P:x P:x -15.871 -6.581 -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 -21.259 -15.871 -15.871 -6.581 -6.581 -15.871 -5.048 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -15.871 -5.048 -5.048 -5.048 2.00 1.00 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 2.00 2.00 2.00 1.00 1.00 2.00 0.67 1.00 2.00 1.00 2.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 2.00 0.67 0.67 0.67 97 250 117 198 249 116 258 254 261 99 259 262 251 97 199 84 122 119 268 242 123 116 197 98 253 118 246 257 252 97 119 260 122 118 99 119 99 123 C H C H H C H H H C H H H C H N C C H H C C H C H C H H H C C H C C C C C C -16.179 2.00 950 A 5.18 4.62 4.32 4.19 3.60 3.57 3.55 3.54 3.43 3.39 3.36 3.30 3.28 3.20 2.94 2.94 2.11 2.05 2.03 1.92 1.65 1.55 1.53 1.52 1.46 1.42 1.29 1.25 1.24 1.21 1.15 1.07 1.06 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 2 1 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 P:x S S S S S S P:x S S S P:x S S S S P:x S S S S S S S S S P:y S P:z P:x S P:z P:z -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -15.871 -6.581 -6.581 -5.048 -15.871 -15.871 -15.871 -15.871 -5.048 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -21.259 -5.048 -6.581 -5.048 -5.048 -15.871 -5.048 -5.048 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 2.00 1.00 1.00 0.67 2.00 2.00 2.00 2.00 0.67 1.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 0.67 1.00 0.67 0.67 2.00 0.67 0.67 111 327 336 333 338 220 330 149 149 331 337 108 152 150 111 153 152 332 108 227 221 328 339 219 151 87 151 326 153 110 154 154 108 C H H H H H H C C H H C C C C C C H C H H H H H C N C H C C C C C -16.062 2.00 951 A 4.84 4.57 4.49 4.38 4.26 4.05 3.48 3.43 3.11 2.93 2.74 2.29 2.13 2.01 1.97 1.96 1.95 1.95 1.82 1.76 1.74 1.72 1.65 1.54 1.49 1.45 1.40 1.33 1.05 1.04 1 2 1 1 1 1 2 1 2 1 1 2 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 S S S S P:x S S S S S S S S S S P:x S S S P:z S P:x S S S P:z P:z S P:z P:z -6.581 -15.871 -6.581 -6.581 -5.048 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -5.048 -15.871 -21.259 -6.581 -5.048 -6.581 -5.048 -6.581 -15.871 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 1.00 2.00 1.00 1.00 0.67 1.00 2.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 2.00 0.67 2.00 2.00 1.00 0.67 1.00 0.67 1.00 2.00 1.00 0.67 0.67 1.00 0.67 0.67 301 146 296 298 101 300 147 299 101 310 305 143 316 294 102 146 144 85 230 146 297 102 311 148 306 147 144 304 143 101 H C H H C H C H C H H C H H C C C N H C H C H C H C C H C C -16.001 2.00 952 A 3.99 3.90 3.57 3.55 3.51 3.20 3.15 3.13 2.83 2.55 2.50 2.07 2.04 1.95 1.90 1.89 1.83 1.78 1.68 1.66 1.66 1.62 1.59 1.55 1.53 1.51 1.46 1.21 1.15 1.10 1.10 1.07 1.06 1.04 1.00 1 2 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 S S S S S S S S S S S S P:x P:x S S S P:y P:x S S S S S S S S S S S S S P:z P:z S -6.581 -15.871 -6.581 -6.581 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -21.259 -6.581 -6.581 -5.048 -7.353 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -5.048 -5.048 -15.871 1.00 2.00 1.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 2.00 1.00 1.00 0.67 1.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 0.67 0.67 2.00 283 126 289 286 125 128 112 292 282 208 206 275 129 128 88 288 280 126 88 287 207 129 277 212 134 279 272 276 95 281 127 213 95 112 135 H C H H C C C H H H H H C C N H H C N H H C H H C H H H C H C H C C C -15.263 2.00 953 A 17.08 6.16 6.02 5.37 5.15 5.01 4.65 4.33 3.39 3.19 3.09 2.48 2.43 2.33 2.26 1.87 1.83 1.80 1.70 1.36 1.27 1.21 1.21 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:y S P:x P:y S P:y P:y P:x P:x P:x P:x P:x S P:x P:z P:y P:y S P:x S -7.353 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -7.353 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 1.00 1.00 1.00 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 0.67 0.67 0.67 0.67 1.00 0.67 1.00 85 304 300 100 303 101 102 306 101 137 102 85 140 103 143 310 146 103 143 103 308 100 313 N H H C H C C H C C C N C C C H C C C C H C H -15.242 2.00 954 A 19.97 8.61 8.04 6.50 5.06 4.04 3.50 3.35 3.24 3.21 3.12 2.80 2.54 1.99 1.91 1.79 1.77 1.71 1.41 1.31 1.25 1.17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 P:z P:z P:x P:z P:x S S S S S P:x P:z S S P:x P:z S P:z S S S S -7.353 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -15.871 -6.581 -15.871 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 2.00 1.00 2.00 87 110 109 108 158 326 329 325 328 324 111 111 322 330 149 155 327 150 331 109 219 111 N C C C C H H H H H C C H H C C H C H C H C -15.232 2.00 955 A 8.61 7.16 6.47 6.10 5.98 5.63 5.50 5.18 4.65 3.77 3.35 2.46 1.96 1.90 1.76 1.68 1.60 1.59 1.57 1.44 1.32 1.17 1.09 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 2 P:z P:y P:z P:x S S S P:x S P:y P:x S P:y P:z S P:z S P:z P:y P:y P:y P:x P:x S -7.353 -5.048 -5.048 -7.353 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -7.353 -5.048 -5.048 -5.048 -5.048 -15.871 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 2.00 84 97 99 84 252 250 246 98 253 93 122 259 113 98 261 93 247 116 84 116 119 93 99 98 N C C N H H H C H C C H C C H C H C N C C C C C -15.183 2.00 956 A 16.34 7.60 6.04 5.77 5.42 5.26 5.10 4.61 4.12 3.00 2.78 2.55 2.40 1.87 1.64 1.55 1.52 1.47 1.33 1.15 1.12 1.03 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 P:y P:z S S P:z S P:x P:y S P:x P:y P:x P:y P:x S P:y S S P:x P:z P:y S S P:x -7.353 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -7.353 -5.048 -5.048 -6.581 -5.048 -15.871 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 2.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 88 96 278 277 94 282 112 95 280 134 94 88 112 128 275 128 96 289 135 128 131 207 291 125 N C H H C H C C H C C N C C H C C H C C C H H C -15.053 2.00 957 A 22.85 9.22 5.86 5.18 3.95 3.48 3.30 3.30 2.72 2.46 2.39 2.38 2.17 1.93 1.82 1.80 1.61 1.54 1.53 1.30 1.17 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 P:y P:y P:y P:x P:x S S S P:y S P:x P:y S S P:y S S S P:y S S S -7.353 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -15.871 -6.581 -15.871 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 2.00 1.00 2.00 87 111 109 108 110 330 325 331 108 327 152 153 328 324 149 326 329 339 110 156 218 108 N C C C C H H H C H C C H H C H H H C C H C -15.029 2.00 958 A 20.06 7.23 5.32 5.28 4.95 4.71 4.67 3.50 2.79 2.60 2.34 2.20 1.93 1.76 1.54 1.27 1.10 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 P:z P:x S S S P:y S P:x P:y P:z P:y P:x P:z P:x S S P:y S S -7.353 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -15.871 -6.581 -5.048 -6.581 -6.581 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 1.00 0.67 1.00 1.00 86 105 352 349 351 106 355 107 107 104 104 106 107 164 106 361 161 364 354 N C H H H C H C C C C C C C C H C H H -14.937 2.00 959 A 1.95 1.83 1.66 1.59 1.58 1.58 1.52 1.51 1.41 1.39 1.37 1.36 1.33 1.33 1.32 1.31 1.23 1.20 1.19 1.16 1.16 1.14 1.11 1.10 1.08 1.05 1.04 1.04 1.02 1.01 1.01 1.00 1 3 3 1 1 3 1 3 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 3 3 3 1 1 1 3 1 1 P:x D:yz D:yz P:x P:z D:yz P:x D:yz P:y P:x P:y P:z P:z P:z P:z P:y P:z P:z P:x D:xz P:z P:y P:z D:yz D:x2-y2 D:x2-y2 P:x P:x P:z D:yz P:y P:y -9.955 -4.382 -4.382 -9.955 -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 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 1.33 0.80 0.80 1.33 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 0.80 0.80 0.80 1.33 1.33 1.33 0.80 1.33 1.33 29 15 11 38 33 6 63 17 28 32 30 42 62 36 64 27 31 34 70 9 44 67 41 20 3 10 66 45 39 8 61 35 O W W O O W O W O O O O O O O O O O O W O O O W W W O O O W O O -14.876 2.00 960 A 5.24 3.40 3.14 2.81 2.61 2.41 2.41 2.36 2.22 2.19 2.16 2.06 1.84 1.69 1.56 1.44 1.30 1.25 1.20 1.20 1.19 1.19 1.17 1.13 1.12 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 3 1 3 1 1 1 1 P:y P:y P:z P:z P:y P:z S P:y P:z P:z P:z P:y P:z P:y P:y P:y P:z P:y P:z P:z S D:yz S D:yz S P:y S P:y -7.353 -9.955 -9.955 -9.955 -5.048 -5.048 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -5.048 -9.955 -5.048 -9.955 -6.581 -4.382 -6.581 -4.382 -6.581 -9.955 -6.581 -5.048 1.00 1.33 1.33 1.33 0.67 0.67 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 0.67 1.33 0.67 1.33 1.00 0.80 1.00 0.80 1.00 1.33 1.00 0.67 83 30 64 44 92 91 376 28 34 31 62 44 39 65 91 34 179 39 90 41 373 11 382 3 374 69 379 176 N O O O C C H O O O O O O O C O C O C O H W H W H O H C -14.875 2.00 961 A 4.22 3.75 3.19 3.15 3.02 2.64 2.55 2.51 2.46 2.27 2.27 2.23 2.05 1.99 1.96 1.84 1.81 1.75 1.59 1.52 1.44 1.20 1.19 1.16 1.13 1.11 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 3 1 3 1 1 3 P:z P:z P:z P:z P:y P:y P:x P:x P:x P:y P:y P:z P:y P:y P:z P:z P:x P:y P:z P:z P:z P:x D:yz P:y D:yz P:x 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 -4.382 -9.955 -4.382 -9.955 -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 0.80 1.33 0.80 1.33 1.33 0.80 42 33 41 36 42 67 25 40 71 41 36 59 59 28 62 25 26 60 34 26 60 72 17 34 18 43 67 8 O O O 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 -14.871 2.00 962 A 3.99 3.28 2.78 2.78 2.73 2.48 2.28 2.23 2.08 2.01 1.89 1.87 1.81 1.76 1.59 1.53 1.50 1.46 1.40 1.31 1.25 1.21 1.18 1.13 1.13 1.02 1.01 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 3 3 1 1 1 1 1 1 3 1 P:x P:x P:x P:x P:x P:y P:y P:x D:yz P:y P:x P:z P:x P:z P:y P:y P:z D:x2-y2 D:x2-y2 P:y P:z P:y P:z P:y P:y D:yz P:y -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 -9.955 -4.382 -4.382 -9.955 -9.955 -7.353 -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 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.00 1.33 1.33 1.33 0.80 1.33 29 63 32 38 70 61 27 66 15 35 73 61 45 27 68 32 35 4 3 66 31 83 68 45 30 20 73 O O O O O O O O W O O O O O O O O W W O O N O O O W O -14.867 2.00 963 A 7.62 3.77 3.51 3.41 2.27 1.92 1.91 1.80 1.60 1.52 1.44 1.43 1.41 1.25 1.24 1.23 1.20 1.20 1.14 1.14 1.12 1.07 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 1 2 1 1 P:y P:y S P:z P:y P:z P:z P:x S P:y S S S P:x P:z P:y P:x P:x P:y P:x S P:z S P:x P:z -7.353 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -9.955 -6.581 -5.048 -6.581 -6.581 -6.581 -9.955 -9.955 -5.048 -9.955 -9.955 -5.048 -5.048 -6.581 -5.048 -15.871 -9.955 -9.955 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.33 1.00 0.67 1.00 1.00 1.00 1.33 1.33 0.67 1.33 1.33 0.67 0.67 1.00 0.67 2.00 1.33 1.33 83 92 376 91 91 179 90 63 382 176 374 373 379 66 64 89 29 70 90 176 384 89 92 38 31 N C H C C C C O H C H H H O O C O O C C H C C O O -14.831 2.00 964 A 9.44 8.31 5.20 5.00 4.96 4.80 4.55 4.08 4.07 3.61 3.27 2.64 2.63 2.51 1.97 1.74 1.71 1.66 1.56 1.38 1.29 1.23 1.18 1.13 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 P:z P:x P:y P:x P:z S S S P:y S S P:z P:x P:y S P:z P:y S P:z P:x S P:x P:y P:x P:y -7.353 -7.353 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -15.871 -5.048 -5.048 -15.871 -5.048 -5.048 -5.048 -5.048 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 2.00 0.67 0.67 2.00 0.67 0.67 0.67 0.67 88 88 94 95 112 281 279 283 96 276 274 95 125 134 287 125 128 96 94 112 94 134 112 96 131 N N C C C H H H C H H C C C H C C C C C C C C C C -14.804 2.00 965 A 12.84 6.46 5.55 5.00 4.55 4.20 4.07 3.69 3.09 2.98 2.85 2.60 2.05 1.96 1.83 1.80 1.64 1.34 1.24 1.21 1.20 1.12 1.12 1.07 1.07 1.07 1.05 1.05 1.00 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 1 1 P:y P:z P:x P:y P:z S S S S P:x P:y P:z S P:z S S P:y P:z S P:x P:y P:z P:y P:x S S S P:x S -7.353 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -15.871 -5.048 -5.048 -6.581 -5.048 -5.048 -7.353 -5.048 -7.353 -6.581 -6.581 -6.581 -5.048 -6.581 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 2.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 86 107 104 106 106 354 348 350 358 167 161 164 349 170 360 105 170 161 347 105 165 86 162 86 359 357 344 107 185 N C C C C H H H H C C C H C H C C C H C C N C N H H H C H -14.759 2.00 966 A 3.80 3.34 3.14 2.85 2.57 2.47 2.32 2.20 2.13 2.03 1.91 1.90 1.81 1.69 1.54 1.46 1.39 1.30 1.19 1.15 1.12 1.11 1.10 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 P:x P:x P:x P:x P:x P:y P:x P:y P:x P:y P:x P:z P:y P:z P:z P:y P:z P:y P:y P:y P:z P:y 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 -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 63 29 70 38 66 61 32 27 73 68 45 61 35 27 68 66 35 32 73 30 64 28 31 62 45 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 -14.705 2.00 967 A 10.52 7.79 7.15 5.43 3.44 3.37 3.28 3.26 2.98 2.79 2.69 2.42 2.02 2.00 1.65 1.16 1.12 1.05 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 3 3 P:z P:z P:y P:y P:y P:z P:x P:x P:z P:y P:z P:z P:x P:y P:y P:y P:z D:x2-y2 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.658 -9.955 -9.955 -5.658 -9.955 -5.658 -5.658 -9.955 2.910 -4.382 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 1.00 1.00 1.33 0.00 0.80 24 58 24 58 55 21 56 22 1 23 57 2 23 1 2 22 1 5 O O O O O O O O P O O P O P P O P W -14.641 2.00 968 A 4.20 3.98 3.82 3.27 2.96 2.94 2.58 2.41 2.02 2.01 1.94 1.77 1.64 1.45 1.37 1.28 1.20 1.17 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 3 1 P:z P:y P:z P:y P:z P:x P:y S P:y P:x P:x P:x S P:z P:x P:x P:z P:x S P:z P:x -9.955 -7.353 -9.955 -9.955 -5.048 -5.048 -9.955 -6.581 -9.955 -9.955 -7.353 -5.048 -6.581 -9.955 -7.353 -9.955 -9.955 -5.048 -6.581 2.910 -5.048 1.33 1.00 1.33 1.33 0.67 0.67 1.33 1.00 1.33 1.33 1.00 0.67 1.00 1.33 1.00 1.33 1.33 0.67 1.00 0.00 0.67 58 85 24 58 101 103 24 307 55 56 85 140 301 57 83 22 21 137 305 2 92 O N O O C C O H O O N C H O N O O C H P C -14.636 2.00 969 A 8.53 6.23 3.30 2.96 2.75 2.47 2.33 2.17 2.07 2.04 2.02 1.97 1.93 1.87 1.85 1.84 1.81 1.72 1.71 1.70 1.69 1.60 1.57 1.50 1.41 1.35 1.25 1.22 1.14 1.10 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 P:x P:x P:y S P:z P:y S P:z P:z P:y P:x S S P:z P:x P:y P:z P:x P:z S P:z S S S S S P:x S P:x P:z S -7.353 -5.048 -5.048 -6.581 -5.048 -7.353 -6.581 -5.048 -5.048 -5.048 -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 -6.581 -6.581 -6.581 -7.353 -6.581 -5.048 -7.353 -6.581 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 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 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 83 92 90 378 182 85 372 89 92 182 176 379 370 101 103 91 179 179 183 373 90 368 377 307 383 384 85 374 140 83 301 N C C H C N H C C C C H H C C C C C C H C H H H H H N H C N H -14.630 2.00 970 A 5.15 4.48 3.46 3.41 3.22 2.96 2.72 2.34 2.12 2.12 2.03 2.01 1.95 1.68 1.33 1.26 1.22 1.14 1.07 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:y P:z S P:x P:x P:y P:x P:y S P:z P:x S S P:x P:y P:x -9.955 -7.353 -5.048 -5.048 -9.955 -9.955 -6.581 -7.353 -5.048 -9.955 -9.955 -9.955 -6.581 -9.955 -5.048 -6.581 -6.581 -7.353 -5.048 -9.955 1.33 1.00 0.67 0.67 1.33 1.33 1.00 1.00 0.67 1.33 1.33 1.33 1.00 1.33 0.67 1.00 1.00 1.00 0.67 1.33 58 85 101 103 58 24 307 85 140 55 56 24 301 57 137 305 313 83 102 22 O N C C O O H N C O O O H O C H H N C O -14.585 2.00 971 A 13.92 6.85 5.82 4.63 4.60 4.41 4.38 3.99 3.58 3.37 3.23 2.65 2.46 1.92 1.87 1.22 1.15 1.11 1.06 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 P:x P:x P:z S S P:y P:x S S P:y S P:z P:y S P:z P:y P:z P:x P:z S S -7.353 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -7.353 -6.581 -5.048 -5.048 -15.871 -5.048 -5.048 -7.353 -5.048 -5.048 -6.581 -6.581 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 2.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 84 99 97 245 251 116 93 262 249 84 254 98 117 99 116 98 84 98 117 267 259 N C C H H C C H H N H C C C C C N C C H H -14.527 2.00 972 A 6.28 5.30 4.23 3.90 3.65 3.55 3.31 2.63 2.39 2.26 2.22 2.17 2.14 2.06 1.89 1.79 1.67 1.61 1.49 1.44 1.44 1.43 1.33 1.27 1.20 1.14 1.10 1.09 1.05 1 1 1 1 1 1 1 1 1 3 1 3 1 1 1 3 3 3 1 1 1 1 1 1 3 1 1 1 3 P:z P:z P:y P:z P:y P:y P:z P:y P:y D:yz P:x D:yz P:z P:z P:z D:yz D:yz D:yz P:x P:y P:z P:y P:z P:z D:yz P:y P:z P:z D:z2 -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 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 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 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 41 34 41 42 34 28 62 42 60 18 26 11 26 36 60 9 17 20 25 36 59 59 25 44 8 30 33 64 20 O O O O O O O O O W O W O O O W W W O O O O O O W O O O W -14.524 2.00 973 A 5.79 4.82 4.48 4.46 4.02 3.69 3.38 3.32 3.14 3.12 3.11 2.81 2.69 1.94 1.78 1.63 1.50 1.46 1.41 1.09 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 1 P:z P:z P:z P:z P:y P:z P:y P:y P:y P:y P:z P:z P:y P:y D:yz D:yz D:yz D:yz D:yz D:z2 D:yz 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 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -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 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 39 36 44 31 39 33 65 36 44 30 64 42 67 42 15 4 6 3 13 4 17 59 O O O O O O O O O O O O O O W W W W W W W O -14.491 2.00 974 A 3.95 3.68 3.46 3.25 2.89 2.88 2.71 2.69 2.55 2.41 2.41 2.38 2.25 2.06 2.04 1.99 1.97 1.95 1.78 1.40 1.30 1.30 1.22 1.12 1.07 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 P:z P:z P:z P:z P:z P:z P:z P:y P:y P:z P:y P:y P:y P:y P:y P:y P:y P:z P:z P:z P:z P:y P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 44 41 34 36 42 31 39 44 64 41 30 34 28 65 36 42 62 33 58 24 67 60 26 26 60 58 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 -14.400 2.00 975 A 8.93 6.33 5.66 5.47 3.89 3.25 2.95 2.94 2.42 2.09 1.92 1.75 1.71 1.44 1.40 1 1 1 1 2 2 1 1 1 1 1 3 1 3 1 P:x P:z P:x P:y P:x P:x P:y P:x P:x P:x P:y P:x P:x P:x P:z -9.955 -9.955 -9.955 -9.955 -5.658 -5.658 -9.955 -9.955 -9.955 -9.955 -9.955 2.910 -9.955 2.910 -9.955 1.33 1.33 1.33 1.33 1.00 1.00 1.33 1.33 1.33 1.33 1.33 0.00 1.33 0.00 1.33 22 23 56 57 1 2 56 24 58 21 23 1 55 2 22 O O O O P P O O O O O P O P O -14.399 2.00 976 A 9.29 6.17 5.28 4.22 2.51 2.36 2.33 2.30 2.07 1.88 1.77 1.72 1.66 1.37 1.33 1.33 1.29 1.24 1.16 1.10 1.08 1.06 1.06 1.04 1.04 1.02 1.01 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 3 1 3 1 1 3 1 3 3 2 P:y P:z P:x P:x P:y P:y P:y P:x P:x P:x P:z P:y P:y P:z P:z P:z P:y D:x2-y2 P:x P:y P:y P:z P:y P:z D:xz D:xy S -9.955 -9.955 -9.955 -9.955 -9.955 -5.658 -5.658 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.658 -5.658 -9.955 -4.382 -9.955 2.910 -9.955 -9.955 2.910 -9.955 -4.382 -4.382 -27.198 1.33 1.33 1.33 1.33 1.33 1.00 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.00 1.33 0.80 1.33 0.00 1.33 1.33 0.00 1.33 0.80 0.80 2.00 21 55 57 23 55 1 2 22 55 56 56 24 58 23 1 2 22 11 21 1 70 24 2 58 3 12 21 O O O O O P P O O O O O O O P P O W O P O O P O W W O -14.309 2.00 977 A 6.53 5.75 4.88 4.42 4.36 3.99 3.71 3.63 3.58 3.31 3.24 2.62 2.61 2.55 2.29 2.24 2.12 2.05 1.98 1.95 1.93 1.86 1.76 1.63 1.60 1.41 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 P:y P:z S S P:z P:z S S P:y P:x P:z P:x P:x P:z P:y P:x S P:x S P:x S P:z P:y P:x P:z P:y P:y -7.353 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -7.353 -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 -5.048 -5.048 -5.048 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 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 0.67 0.67 0.67 84 97 257 247 119 99 254 249 93 98 84 122 113 113 98 99 246 119 252 93 259 120 97 97 116 119 122 N C H H C C H H C C N C C C C C H C H C H C C C C C C -14.244 2.00 978 A 16.32 6.18 6.15 5.43 3.83 3.59 3.21 3.09 2.50 2.34 2.32 2.30 2.05 2.04 1.99 1.68 1.53 1.49 1.46 1.46 1.44 1.34 1.26 1.15 1.14 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 2 1 P:x P:y P:x S P:z S P:z S P:z P:x P:x P:z P:y S P:z P:z S P:x S P:x P:y P:y P:y P:y S P:x -7.353 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -7.353 -5.048 -15.871 -5.048 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 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 2.00 0.67 86 105 167 353 105 357 104 350 161 104 170 107 164 347 170 106 360 162 363 168 104 161 86 106 104 171 N C C H C H C H C C C C C H C C H C H C C C N C C C -14.232 2.00 979 A 15.20 7.72 4.94 4.72 3.74 3.38 3.27 3.19 3.09 2.31 2.07 1.99 1.61 1.60 1.54 1.37 1.29 1.14 1.05 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 P:z P:z S P:z P:x P:x S P:y P:x S S S P:z P:z P:y S P:z P:z P:x P:y -7.353 -5.048 -6.581 -5.048 -5.048 -7.353 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -15.871 -5.048 -5.048 -5.048 -5.048 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 83 173 380 89 89 83 377 91 91 374 387 375 174 177 174 89 92 90 173 176 N C H C C N H C C H H H C C C C C C C C -14.217 2.00 980 A 8.55 5.75 5.55 4.83 3.47 2.55 2.25 2.04 2.04 2.03 1.90 1.90 1.88 1.33 1.30 1.24 1.24 1.16 1.14 1.14 1.13 1.12 1.10 1.09 1.08 1.06 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 3 3 2 1 2 3 1 1 2 2 3 P:y P:x P:z P:x P:y P:x P:x P:y P:y P:x P:y P:y P:z P:y P:x P:y P:y P:z P:z P:z D:x2-y2 P:z P:z S S D:x2-y2 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.658 -5.658 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 2.910 2.910 -5.658 -9.955 -5.658 -4.382 -9.955 -9.955 -27.198 -27.198 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.00 1.33 1.33 1.33 1.33 1.33 1.33 0.00 0.00 1.00 1.33 1.00 0.80 1.33 1.33 2.00 2.00 0.80 21 57 55 23 55 22 56 2 1 55 58 24 56 22 21 2 1 2 21 1 11 24 58 21 55 6 O O O O O O O P P O O O O O O P P P O P W O O O O W -14.216 2.00 981 A 6.85 6.19 5.43 4.87 2.87 2.77 2.76 2.63 2.49 2.24 2.16 2.16 1.79 1.74 1.59 1.54 1.01 1 1 1 1 2 1 1 2 1 1 1 1 1 3 3 1 1 P:x P:x P:y P:z P:x P:y P:x P:x P:x P:x P:x P:y P:z P:x P:x P:z P:z -9.955 -9.955 -9.955 -9.955 -5.658 -9.955 -9.955 -5.658 -9.955 -9.955 -9.955 -9.955 -7.353 2.910 2.910 -9.955 -5.048 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.00 0.00 0.00 1.33 0.67 22 56 57 23 2 56 58 1 24 55 21 23 83 2 1 57 173 O O O O P O O P O O O O N P P O C -14.191 2.00 982 A 4.58 4.41 3.45 3.34 2.89 2.73 2.73 2.59 2.52 2.46 2.36 2.25 2.24 2.24 2.10 2.08 2.04 1.97 1.83 1.83 1.76 1.74 1.74 1.65 1.64 1.53 1.41 1.27 1.22 1.19 1.17 1.17 1.10 1.07 1.05 1 1 1 3 3 1 1 1 1 1 1 1 1 1 1 3 3 1 3 3 1 1 3 1 1 1 1 1 1 1 3 3 1 3 3 P:x P:x P:z D:x2-y2 D:xy P:y P:y P:z P:y P:z P:z P:y P:y P:x P:x D:z2 D:xz P:x D:z2 D:xz P:y P:y D:xy P:z P:z P:z P:x P:z P:y P:y D:z2 D:x2-y2 P:z D:z2 D:yz -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 -4.382 -4.382 -9.955 -4.382 -4.382 -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 -4.382 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 0.80 0.80 1.33 0.80 0.80 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 0.80 40 71 33 10 16 67 30 62 28 64 31 69 37 72 43 5 7 25 14 19 65 59 14 69 37 25 26 59 72 43 7 5 60 19 19 O O O W W O O O O O O O O O O W W O W W O O W O O O O O O O W W O W W -14.153 2.00 983 A 5.51 5.30 4.44 3.59 2.30 2.27 2.18 2.06 1.91 1.87 1.85 1.52 1.46 1.40 1.39 1.34 1.30 1.28 1.28 1.26 1.23 1.19 1.17 1.15 1.14 1.12 1.07 1.02 1 1 1 1 1 1 1 1 1 3 1 1 1 1 3 1 1 1 3 1 1 1 1 1 3 1 1 1 P:x P:x P:z P:y P:y P:x P:z P:z P:x D:xy P:x P:z P:y P:y D:xz P:y P:x P:y D:xy P:z P:x P:x P:z P:x D:xy P:z P:x P:z -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 -4.382 -9.955 -9.955 -9.955 -4.382 -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 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 40 71 33 67 59 25 31 25 63 16 29 59 69 65 7 37 43 30 19 64 72 70 37 38 14 69 26 60 O O O O O O O O O W O O O O W O O O W O O O O O W O O O -14.151 2.00 984 A 4.56 4.47 3.79 3.57 3.30 3.17 2.84 2.80 2.79 2.22 2.06 1.96 1.96 1.95 1.90 1.68 1.35 1.27 1.22 1.22 1.17 1.17 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 1 1 1 P:z P:y P:y P:z P:x P:x P:y P:y P:z P:z P:z P:y P:x P:y P:y P:z P:y D:x2-y2 D:x2-y2 D:x2-y2 P:z 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 -4.382 -4.382 -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 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 62 28 30 64 72 43 37 69 31 69 37 65 26 43 72 60 60 7 5 10 26 66 32 O O O O O O O O O O O O O O O O O W W W O O O -14.138 2.00 985 A 8.16 8.11 7.58 6.50 4.54 4.27 3.48 3.01 2.97 2.65 2.57 2.40 2.12 2.10 1.98 1.84 1.79 1.70 1.20 1.09 1.07 1.07 1.02 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 P:z P:x S P:x P:y P:y P:y S P:y P:z S P:y S S P:x S P:z P:y S S P:z P:y -7.353 -5.048 -7.353 -6.581 -5.048 -5.048 -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 -6.581 -6.581 5.519 -5.048 1.00 0.67 1.00 1.00 0.67 0.67 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 1.00 1.00 0.00 0.67 85 100 85 302 143 137 146 102 298 138 137 310 100 314 308 101 304 102 103 296 305 102 147 N C N H C C C C H C C H C H H C H C C H H C C -14.038 2.00 986 A 11.07 9.39 6.97 5.85 5.67 3.65 3.52 2.91 2.84 2.84 2.44 2.09 1.94 1.93 1.76 1.59 1.47 1.39 1.38 1.26 1.20 1.20 1.19 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 P:x P:z P:y P:x P:z P:x S S P:y P:z S P:y S P:z P:z P:x P:x P:x P:z S P:z S P:x P:z -7.353 -7.353 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -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 -15.871 -5.048 -5.048 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 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 2.00 0.67 0.67 88 88 96 95 125 131 276 287 134 128 281 112 289 135 126 129 94 128 94 284 96 95 127 112 N N C C C C H H C C H C H C C C C C C H C C C C -14.003 2.00 987 A 11.22 9.28 6.16 5.00 2.11 2.05 2.01 1.84 1.60 1.53 1.51 1.46 1.40 1.29 1.15 1.06 1.05 1.04 1.03 1.03 1 1 1 1 1 1 1 1 1 3 1 1 1 1 3 3 3 1 1 1 P:x P:x P:x P:x P:y P:z P:x P:x P:z D:xz P:x P:y P:x P:z D:x2-y2 D:yz D:xy P:x P:y P:x -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 -4.382 -4.382 -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 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.33 29 63 38 70 61 27 32 45 29 9 73 27 66 63 4 11 18 40 35 71 O O O O O O O O O W O O O O W W W O O O -14.000 2.00 988 A 5.60 5.49 5.08 4.14 3.87 3.69 3.36 2.94 2.88 2.71 2.58 2.27 2.18 2.15 2.11 1.64 1.57 1.24 1.19 1.15 1.13 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 3 1 3 3 P:y P:x P:x P:y P:z P:y P:z P:y P:y P:y P:x P:z P:x P:y P:y P:z D:yz P:y D:xy P:z D:yz D:x2-y2 -9.955 -9.955 -9.955 -9.955 -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 -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 1.33 0.80 1.33 0.80 0.80 27 32 66 61 61 32 27 68 35 66 45 35 73 73 45 68 15 21 8 66 6 6 O O O O O O O O O O O O O O O O W O W O W W -13.991 2.00 989 A 6.96 6.46 6.37 5.71 4.97 4.28 4.11 3.88 3.47 3.40 3.36 3.14 3.00 2.49 2.35 1.48 1.42 1.41 1.40 1.33 1.19 1.18 1.13 1.09 1.09 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:z P:z P:z P:z P:y S P:y P:y S S S P:z P:x S S P:y P:z S S P:y S S P:y P:y S S 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 -7.353 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -7.353 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -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 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 155 108 110 152 149 335 111 109 336 333 329 156 87 324 326 110 153 337 334 87 332 327 159 150 340 320 330 C C C C C H C C H H H C N H H C C H H N H H C C H H H -13.975 2.00 990 A 15.46 4.23 4.15 3.65 3.54 3.37 3.15 3.02 2.88 2.84 2.58 2.55 2.30 2.22 2.12 2.10 2.09 1.92 1.46 1.39 1.33 1.26 1.15 1.15 1.12 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 2 1 2 P:x P:x P:z P:y S S P:x P:z P:y P:x P:z S S S P:z S P:x P:y P:z P:y P:x P:z P:x P:y P:y P:z -7.353 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -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 -5.048 -5.048 5.519 -5.048 5.519 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 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 0.67 0.00 0.67 0.00 87 149 111 110 334 337 152 109 108 158 155 332 322 328 110 331 155 111 158 155 150 156 153 110 152 109 N C C C H H C C C C C H H H C H C C C C C C C C C C -13.917 2.00 991 A 12.44 10.49 7.87 6.73 2.44 1.94 1.82 1.77 1.77 1.71 1.68 1.62 1.50 1.50 1.50 1.38 1.19 1.18 1.15 1.14 1.11 1.10 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 1 3 3 3 1 P:x P:x P:x P:x P:y P:x P:x P:x P:z P:z P:x P:y P:z P:y P:z P:z P:y D:xy D:xz P:z D:x2-y2 D:x2-y2 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 -4.382 -4.382 -9.955 -4.382 -4.382 -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 0.80 0.80 1.33 0.80 0.80 0.80 1.33 63 29 70 38 61 66 73 45 63 27 32 27 29 68 61 35 66 18 9 70 4 13 12 38 O O O O O O O O O O O O O O O O O W W O W W W O -13.914 2.00 992 A 6.42 5.57 5.43 5.40 4.52 3.89 3.68 3.61 3.53 3.53 3.43 3.07 3.03 2.69 2.45 2.14 1.44 1.25 1.21 1.15 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 3 1 3 P:x P:x P:y P:y P:z P:y P:z P:x P:y P:y P:y P:x P:z P:y P:y P:z D:yz P:z D:x2-y2 P:z 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 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -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 0.80 1.33 0.80 1.33 0.80 66 32 27 61 61 35 27 73 66 68 32 45 68 45 73 35 15 66 6 73 8 O O O O O O O O O O O O O O O O W O W O W -13.784 2.00 993 A 9.31 6.98 6.52 5.94 4.98 4.13 3.86 3.48 2.64 2.62 2.57 2.30 2.27 2.05 2.02 1.99 1.98 1.87 1.77 1.63 1.62 1.56 1.41 1.39 1.32 1.28 -1.15 1.12 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 2 1 1 P:y P:y P:y P:y S P:x S P:y P:y S S S P:z S P:x S S P:z S S P:y P:y P:x S S P:z P:y P:z S -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -7.353 -5.048 -6.581 -6.581 -5.048 5.519 -5.048 -6.581 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.00 0.67 1.00 131 95 94 132 285 112 284 134 96 291 280 274 125 279 96 276 206 131 282 290 133 88 126 278 277 126 131 94 281 C C C C H C H C C H H H C H C H H C H H C N C H H C C C H -13.717 2.00 994 A 7.52 5.04 4.97 4.44 4.09 4.05 3.87 3.49 3.24 3.09 3.00 2.97 2.64 2.62 2.33 2.14 2.02 2.02 1.86 1.76 1.76 1.58 1.43 1.31 1.25 1.15 1.07 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 S P:z S P:z P:y P:y P:z P:y S P:x P:z S S P:y S S P:z P:x P:z S S P:x S P:z P:x P:x S -5.048 -6.581 -5.048 -6.581 -5.048 -7.353 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 170 346 105 359 104 86 106 164 161 349 107 171 345 347 171 355 360 170 167 106 350 353 161 361 107 168 165 344 C H C H C N C C C H C C H H C H H C C C H H C H C C C H -13.574 2.00 995 A 2.04 2.00 1.99 1.86 1.86 1.74 1.70 1.65 1.61 1.52 1.50 1.44 1.38 1.36 1.35 1.35 1.34 1.33 1.31 1.24 1.22 1.18 1.17 1.16 1.15 1.14 1.10 1.10 1.08 1.07 1.06 1.04 1.04 1.03 1.03 1.02 1.02 1.01 1 1 1 1 1 1 1 1 3 1 3 3 1 1 1 1 1 1 3 1 1 3 1 1 1 3 3 1 1 3 1 3 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:z P:x P:z D:xz P:y D:z2 D:z2 P:z P:z P:y P:z P:y P:z D:xy P:y P:y D:xz P:y P:x P:y D:x2-y2 D:z2 P:z P:y D:xy P:z D:z2 P:z P:y P:z P:z P:x P:z -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 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -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 0.80 0.80 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 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 31 39 44 30 65 66 64 29 4 33 9 17 45 27 25 70 63 61 3 36 32 12 42 60 38 16 11 32 27 10 28 15 68 40 63 35 26 67 O O O O O O O O W O W W O O O O O O W O O W O O O W W O O W O W O O O O O O -13.562 2.00 996 A 7.45 6.68 5.88 4.93 4.69 3.89 2.54 2.44 2.41 2.34 2.27 2.05 2.00 1.99 1.90 1.89 1.69 1.68 1.60 1.51 1.50 1.34 1.29 1.27 1.22 1.21 1.19 1.11 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 P:y P:y S P:y S P:x P:x P:y S P:y P:y P:z P:z P:z P:z P:x P:x S P:y P:z P:x S P:z P:z P:x P:x P:y P:z S -7.353 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -7.353 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -7.353 -5.048 -5.048 -6.581 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 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 0.67 1.00 0.67 0.67 1.00 84 119 258 120 245 93 97 93 267 99 97 114 116 119 84 119 99 253 121 113 117 266 115 120 114 84 122 97 250 N C H C H C C C H C C C C C N C C H C C C H C C C N C C H -13.464 2.00 997 A 7.22 6.83 5.45 4.63 4.32 3.12 2.92 2.42 2.30 2.23 2.18 2.14 2.03 2.03 2.02 1.87 1.79 1.77 1.73 1.70 1.52 1.49 1.48 1.33 1.19 1.19 1.14 1.13 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 1 1 1 1 1 S P:x P:y P:z P:y P:y P:y P:z S P:x P:x P:y P:y S P:x S S S P:z S P:x S P:z S S S P:x P:y P:x -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -7.353 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 1.00 0.67 0.67 0.67 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 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 299 146 101 103 146 100 143 138 301 85 144 140 137 300 101 311 307 298 101 315 148 316 146 293 303 309 103 147 137 H C C C C C C C H N C C C H C H H H C H C H C H H H C C C -13.394 2.00 998 A 7.25 5.33 4.83 4.13 4.04 4.01 2.99 2.81 2.54 2.48 2.38 2.18 2.14 2.13 2.04 2.03 1.88 1.85 1.82 1.78 1.71 1.66 1.66 1.66 1.61 1.41 1.33 1.18 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 1 1 1 1 1 1 P:z P:z P:y S S P:y P:y S P:x P:z P:y P:x P:z S P:x P:x S S P:x S S S P:y P:z P:z S P:y S S -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -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 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 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 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 174 173 91 386 383 176 183 381 179 175 89 173 180 369 92 176 391 376 182 380 393 385 179 179 89 371 184 384 375 C C C H H C C H C C C C C H C C H H C H H H C C C H C H H -13.312 2.00 999 A 10.76 5.81 4.78 4.14 4.05 3.05 3.03 2.73 2.65 2.40 2.27 2.22 2.06 2.01 1.90 1.69 1.61 1.56 1.52 1.40 1.34 1.32 1.29 1.27 1.26 1.24 1.24 1.18 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 P:z P:x P:z S S S P:y P:z S S P:x P:y P:y P:x P:y P:x P:z P:x P:x P:x P:x P:z S S S S S P:x P:y -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 -5.048 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -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 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 161 105 162 359 358 353 163 105 185 352 86 171 107 164 165 167 170 161 168 165 106 86 187 193 361 357 344 162 164 C C C H H H C C H H N C C C C C C C C C C N H H H H H C C -13.301 2.00 1000 A 4.76 4.03 3.66 3.52 2.35 2.24 2.05 1.95 1.95 1.69 1.61 1.54 1.51 1.35 1.34 1.30 1.28 1.26 1.25 1.22 1.22 1.19 1.16 1.13 1.09 1.08 1.07 1 1 1 1 3 3 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 3 3 3 1 1 P:x P:x P:x P:x D:xz D:z2 P:z P:z P:z P:x D:xy P:y P:z P:y P:y P:z P:x P:x P:x P:x P:y P:y D:xy D:x2-y2 D:x2-y2 P:y P:z -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -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 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 1.33 1.33 1.33 1.33 0.80 0.80 1.33 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 1.33 0.80 0.80 0.80 1.33 1.33 24 58 40 71 5 10 36 42 37 56 14 69 25 42 36 57 35 33 22 43 72 23 7 19 15 59 60 O O O O W W O O O O W O O O O O O O O O O O W W W O O -13.296 2.00 1001 A 2.97 2.86 2.67 2.34 2.20 2.02 1.93 1.70 1.62 1.62 1.60 1.52 1.47 1.47 1.46 1.40 1.40 1.35 1.30 1.20 1.14 1.12 1.11 1.08 1.06 1.05 1.04 1.02 1.02 1.02 1 1 1 1 1 1 1 1 1 3 1 3 1 3 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:z P:y P:y P:z P:x P:z D:xy P:z D:z2 P:z D:xz P:z P:x P:y D:x2-y2 P:z P:x P:z P:y P:y P:z P:z P:z P:y P:y P:z P:x -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 -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 -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 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 1.33 1.33 1.33 24 37 58 69 55 43 21 72 39 5 24 16 58 14 41 28 38 7 44 43 34 50 39 30 78 72 41 69 40 64 O O O O O O O O O W O W O W O O O W O O O O O O O O O O O O -13.286 2.00 1002 A 5.84 5.52 5.38 5.06 4.94 3.98 3.42 3.39 3.22 2.76 2.21 2.10 2.04 1.94 1.85 1.80 1.77 1.76 1.66 1.57 1.46 1.45 1.45 1.36 1.28 1.15 1.12 1.07 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 1 1 P:x P:y P:z P:x P:y S P:y S P:y S S S P:z P:z S S P:x S P:z P:x S P:z P:y P:y P:y S S P:z P:z S -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 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -7.353 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 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 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 134 131 96 135 132 275 134 290 96 272 276 274 132 134 277 284 125 207 135 126 291 88 133 129 136 285 273 133 126 209 C C C C C H C H C H H H C C H H C H C C H N C C C H H C C H -13.265 2.00 1003 A 8.95 7.11 6.80 6.32 4.80 4.66 4.07 3.97 3.65 3.54 3.14 2.90 2.83 2.34 2.01 1.99 1.89 1.87 1.76 1.72 1.61 1.53 1.48 1.48 1.42 1.39 1.36 1.36 1.27 1.19 1.15 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 1 1 1 1 1 1 1 1 P:y P:z P:y P:z S P:z S S S S P:z S P:y P:x P:x P:x S P:y S S P:z P:x S S P:x P:z P:y S S P:x S P:y -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -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 -6.581 -5.048 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 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 1.00 0.67 114 122 113 123 256 93 197 260 248 255 114 263 115 122 123 114 265 124 268 259 115 113 204 253 115 124 123 245 203 93 261 98 C C C C H C H H H H C H C C C C H C H H C C H H C C C H H C H C -13.247 2.00 1004 A 3.91 2.77 2.63 2.58 2.33 2.05 1.91 1.88 1.83 1.81 1.69 1.68 1.60 1.55 1.52 1.45 1.33 1.27 1.25 1.24 1.16 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 3 1 1 1 3 3 1 P:z P:y P:y P:z P:z P:z P:z P:y P:z P:x P:y P:y P:y D:xy P:z P:y D:z2 P:z P:z P:z D:z2 D:xz P:z -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -5.048 -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 -9.955 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 0.67 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 1.33 33 28 67 59 62 156 25 59 155 67 24 25 58 19 26 60 5 24 60 58 14 16 30 O O O O O C O O C O O O O W O O W O O O W W O -13.245 2.00 1005 A 4.45 4.09 3.74 3.57 3.39 3.18 2.37 1.97 1.55 1.54 1.45 1.38 1.38 1.32 1.16 1.15 1.10 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 3 P:z P:z P:y P:y P:x P:x P:x P:x P:z P:z P:x P:x P:z P:y D:yz P:y P:y 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 -4.382 -9.955 -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 0.80 1.33 1.33 0.80 31 64 30 65 58 24 26 25 62 28 59 60 67 60 14 28 62 10 O O O O O O O O O O O O O O W O O W -13.239 2.00 1006 A 7.57 6.93 2.98 2.78 2.70 2.68 2.63 2.46 2.45 2.39 2.23 1.99 1.90 1.84 1.56 1.47 1.44 1.36 1.35 1.28 1.21 1.20 1.19 1.12 1.11 1.10 1.10 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:z P:z P:z P:z P:y P:x S S S P:x S P:y P:z P:z P:y P:z S P:z P:y P:x P:x S S S S S P:y -5.048 -5.048 -9.955 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -9.955 -9.955 -7.353 -5.048 -5.048 -6.581 -9.955 -9.955 -9.955 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 0.67 0.67 1.33 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.33 1.33 1.00 0.67 0.67 1.00 1.33 1.33 1.33 0.67 1.00 1.00 1.00 1.00 1.00 0.67 156 155 33 152 157 149 158 218 340 335 159 334 67 59 87 111 110 332 25 59 25 109 226 337 323 224 333 150 C C O C C C C H H H C H O O N C C H O O O C H H H H H C -13.229 2.00 1007 A 5.00 4.80 4.70 4.66 4.45 3.50 2.95 2.82 2.58 1.76 1.65 1.45 1.39 1.14 1.12 1.10 1.07 1.06 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 3 P:z P:y P:y P:z P:z P:y P:z P:z P:y P:z P:y P:z D:x2-y2 P:z P:x P:y P:y 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 -4.382 -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 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 64 30 28 31 62 65 60 26 60 65 26 33 7 71 26 40 31 4 O O O O O O O O O O O O W O O O O W -13.207 2.00 1008 A 8.80 5.77 3.77 3.74 3.60 3.46 3.44 3.37 2.92 2.26 2.25 2.22 2.07 2.05 2.01 1.97 1.96 1.91 1.78 1.68 1.60 1.56 1.55 1.32 1.30 1 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 S P:y P:y P:x S P:y P:x P:z P:y S P:x S S P:y S P:x P:x P:y P:x P:y P:y S -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -7.353 -6.581 -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 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 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 176 179 182 385 91 89 90 382 177 178 91 83 383 177 389 377 183 375 173 83 92 180 181 184 369 C C C H C C C H C C C N H C H H C H C N C C C C H -13.174 2.00 1009 A 3.15 3.05 2.82 2.59 2.54 2.50 2.46 2.46 2.43 2.34 2.24 2.20 2.03 1.98 1.97 1.96 1.80 1.70 1.61 1.61 1.59 1.50 1.44 1.39 1.27 1.27 1.27 1.23 1.16 1.06 1.01 1 1 1 1 1 1 1 3 1 3 1 3 3 1 1 1 1 3 1 1 1 1 1 3 1 3 1 1 1 3 1 P:y P:x P:x P:z P:z P:x P:x D:x2-y2 P:y D:xy P:x D:yz D:z2 P:y P:x P:y P:z D:z2 P:x P:z P:z P:y P:z D:xz P:x D:xz P:x P:z P:z D:yz P:y -9.955 -9.955 -9.955 -9.955 -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 -4.382 -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 1.33 1.33 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 0.80 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 40 31 37 71 43 64 30 16 33 10 65 5 19 25 69 72 28 7 60 67 26 62 59 7 72 14 26 66 29 14 67 O O O O O O O W O W O W W O O O O W O O O O O W O W O O O W O -13.155 2.00 1010 A 5.88 4.61 4.19 4.11 3.56 3.38 2.72 2.69 2.57 2.44 2.28 2.15 2.03 2.03 1.92 1.90 1.78 1.51 1.41 1.40 1.34 1.31 1.28 1.26 1.25 1.21 1.18 1.17 1.12 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 1 1 1 1 1 1 P:x P:y P:x P:x P:x S S P:x S S S S P:x P:y S S P:x P:y S S P:y S P:y S P:z P:x P:y S P:y S S -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -7.353 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 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 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 140 144 144 141 143 230 316 145 313 303 312 237 85 146 300 310 142 143 231 311 100 232 147 309 138 101 145 239 138 298 315 C C C C C H H C H H H H N C H H C C H H C H C H C C C H C H H -13.134 2.00 1011 A 2.11 1.93 1.93 1.79 1.76 1.73 1.52 1.43 1.39 1.38 1.37 1.35 1.27 1.24 1.18 1.13 1.03 1.01 1.00 1 1 1 1 1 1 1 1 1 3 1 1 3 1 3 1 1 1 1 P:y P:z P:z P:x P:y P:y P:y P:x P:x D:z2 P:y P:z D:x2-y2 P:x D:z2 P:z P:x S P:y -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -5.048 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -6.581 -9.955 1.33 1.33 1.33 1.33 0.67 1.33 0.67 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.00 1.33 60 26 29 62 128 63 129 28 58 9 38 70 19 24 20 27 34 288 24 O O O O C O C O O W O O W O W O O H O -13.134 2.00 1012 A 6.84 5.90 3.94 3.75 3.29 2.48 2.24 2.16 2.14 2.11 2.10 2.08 2.08 2.01 1.85 1.77 1.58 1.49 1.48 1.42 1.41 1.13 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 S P:y S P:x P:z P:z S S P:y P:x S P:y S S P:y P:z P:z P:z S -5.048 -5.048 -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 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 0.67 0.67 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 1.00 1.00 0.67 0.67 0.67 0.67 1.00 128 129 288 208 95 207 126 128 129 280 206 130 129 215 131 289 217 132 130 126 127 213 C C H H C H C C C H H C C H C H H C C C C H -13.132 2.00 1013 A 2.75 2.12 2.05 2.00 1.86 1.75 1.69 1.64 1.64 1.56 1.54 1.53 1.44 1.44 1.43 1.40 1.38 1.33 1.29 1.19 1.18 1.17 1.14 1.07 1.04 1.03 1.02 1.00 1 1 1 1 1 1 1 1 1 3 1 3 3 1 1 3 3 1 1 1 3 1 1 3 1 1 1 3 P:z P:y P:y P:x P:x P:z P:y P:z P:x D:x2-y2 P:y D:xz D:xz P:x P:x D:z2 D:xy P:x P:x P:x D:xy P:z P:z D:x2-y2 P:z P:z P:y D:z2 -9.955 -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 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 1.33 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 0.80 0.80 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 0.80 66 32 25 67 30 45 65 59 44 15 73 12 4 39 33 17 3 58 64 24 7 58 72 8 24 32 58 6 O O O O O O O O O W O W W O O W W O O O W O O W O O O W -13.085 2.00 1014 A 9.11 5.07 4.53 4.03 3.88 3.71 3.54 3.37 3.13 3.09 3.08 3.00 2.86 2.74 2.18 2.13 2.07 2.06 2.01 1.77 1.74 1.73 1.73 1.46 1.41 1.41 1.40 1.40 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:z P:y P:z P:z P:z S P:z P:z S P:z P:x P:y S S P:y P:y S S P:y S S S P:z S S S P:y P:z P:y -5.048 -5.048 -7.353 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -7.353 -5.048 -5.048 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 116 120 84 120 117 261 99 119 267 98 118 119 266 257 113 121 253 262 93 244 198 202 121 201 258 246 84 114 122 C C N C C H C C H C C C H H C C H H C H H H C H H H N C C -13.042 2.00 1015 A 4.44 4.34 3.41 2.86 2.79 2.53 2.51 2.23 1.76 1.51 1.29 1.29 1.22 1.20 1.18 1.14 1.04 1.03 1.03 1.00 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:x P:x P:z P:y P:y P:z P:y P:z P:y P:y P:y P:y P:z 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 -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 25 26 62 28 59 60 33 67 59 60 55 57 23 64 60 58 21 65 30 24 O O O O O O O O O O O O O O O O O O O O -13.037 2.00 1016 A 4.59 4.42 4.17 3.04 2.62 2.51 2.30 2.29 2.27 2.07 2.05 1.72 1.55 1.54 1.18 1.14 1.08 1.01 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:y P:z P:x P:x P:x P:y P:x P:z P:x P:x P:y P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 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 31 64 65 28 33 58 65 24 67 56 62 67 22 62 25 33 64 O O O O O O O O O O O O O O O O O O -13.032 2.00 1017 A 11.20 6.14 5.41 3.89 3.87 3.37 3.33 3.23 3.12 3.12 3.05 2.82 2.51 2.45 2.24 2.05 1.94 1.87 1.81 1.68 1.53 1.51 1.50 1.31 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 1 1 P:z P:y P:z S S P:x P:z P:x S S P:y P:z S P:y S S S S P:y P:z P:z S P:z P:z S -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -7.353 -5.048 -6.581 -5.048 -5.048 -6.581 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 164 171 107 354 360 165 171 166 344 345 170 170 196 172 361 186 347 342 107 86 172 341 165 166 346 C C C H H C C C H H C C H C H H H H C N C H C C H -13.017 2.00 1018 A 8.51 7.52 6.23 4.61 4.12 3.78 3.63 3.30 3.05 3.01 2.98 2.70 2.57 2.31 2.22 2.22 1.92 1.87 1.75 1.73 1.70 1.67 1.63 1.61 1.55 1.51 1.28 1.07 1.06 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 1 1 1 1 P:z P:y P:z P:y P:x S P:x S S S P:x S P:y P:z P:x P:z S S P:y S P:y P:x P:y P:x S S S P:z P:y P:z S -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -7.353 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -7.353 -6.581 0.67 0.67 0.67 0.67 0.67 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 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 152 149 153 150 154 338 151 331 220 336 111 333 111 108 150 149 332 339 108 228 87 110 153 153 222 337 326 109 152 87 221 C C C C C H C H H H C H C C C C H H C H N C C C H H H C C N H -12.998 2.00 1019 A 8.71 7.50 6.26 5.55 4.28 3.28 3.23 2.91 2.61 2.44 2.06 1.86 1.81 1.81 1.71 1.64 1.61 1.57 1.48 1.45 1.40 1.40 1.37 1.26 1.23 1.22 1.17 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 P:x P:x P:z P:z S P:z P:z S P:z S P:x S S P:y S P:x P:z P:x P:y P:z S S S S S S S S -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -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 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 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 1.00 1.00 1.00 1.00 1.00 1.00 1.00 93 113 116 114 245 99 117 264 115 247 115 262 261 118 246 123 123 122 97 120 253 197 199 256 250 268 243 255 C C C C H C C H C H C H H C H C C C C C H H H H H H H H -12.982 2.00 1020 A 8.45 6.16 4.54 4.07 3.69 3.33 3.32 3.23 3.18 2.84 2.73 2.52 2.02 1.99 1.87 1.70 1.34 1.15 1.07 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 S P:y S P:y P:z S P:z S S S P:z P:z P:y S S P:z -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 183 182 92 369 184 365 89 90 379 183 370 371 368 180 179 182 375 384 184 C C C H C H C C H C H H H C C C H H C -12.976 2.00 1021 A 6.42 4.02 4.02 4.01 3.31 3.05 3.03 2.97 2.94 2.41 2.32 2.17 2.13 2.09 2.05 2.04 1.97 1.90 1.60 1.59 1.55 1.50 1.46 1.43 1.23 1.20 1.13 1.07 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:y P:z P:y S P:y P:y S P:z S P:y P:x S P:z S P:x P:z P:x S P:x S P:z P:z P:x P:y P:y P:z S P:z P:y -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -7.353 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 138 138 143 315 139 137 314 144 309 103 145 316 137 234 102 139 144 235 137 311 140 143 85 141 183 102 238 142 140 C C C H C C H C H C C H C H C C C H C H C C N C C C H C C -12.957 2.00 1022 A 5.14 4.99 3.46 3.46 3.37 3.30 3.30 3.28 3.23 3.15 3.09 3.05 2.48 2.43 2.37 2.34 2.31 2.24 2.19 2.14 1.85 1.84 1.69 1.61 1.11 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 P:x P:x P:z P:z P:x P:z P:x P:z P:z P:z P:y P:y P:z P:z P:y P:y P:y P:y P:y P:y P:y P:y D:x2-y2 D:xy 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 -9.955 -4.382 -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 1.33 0.80 0.80 0.80 40 71 36 42 72 41 43 34 39 44 69 37 69 37 44 42 36 34 41 39 72 43 10 16 7 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 -12.915 2.00 1023 A 8.87 5.98 5.74 4.41 4.14 3.71 3.69 3.06 2.62 2.56 2.45 2.34 2.32 1.96 1.94 1.68 1.63 1.53 1.50 1.48 1.41 1.37 1.34 1.29 1.29 1.27 1.22 1.22 1.14 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 1 1 1 1 1 1 1 1 1 P:z S P:x P:z P:z P:y P:y S S S P:y P:y P:x P:x P:y P:z P:z P:x S P:y P:y P:z S S S S P:y P:y S P:z S S -5.048 -6.581 -7.353 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -7.353 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 0.67 1.00 1.00 0.67 0.67 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 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 174 386 83 175 180 176 89 393 375 383 174 173 173 179 91 181 179 89 385 175 83 173 391 390 399 380 90 92 392 92 378 396 C H N C C C C H H H C C C C C C C C H C N C H H H H C C H C H H -12.899 2.00 1024 A 17.62 9.59 8.65 5.95 4.10 3.88 3.58 3.58 3.47 2.87 2.80 2.16 1.36 1.27 1.25 1.11 -1.10 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:x P:x S P:x S P:z S P:z S S S P:z P:z P:x P:z S P:x S -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -7.353 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 5.519 -6.581 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.00 1.00 159 160 321 158 318 158 320 87 323 317 322 150 156 152 159 332 160 219 C C H C H C H N H H H C C C C H C H -12.890 2.00 1025 A 15.18 10.09 9.07 6.42 5.39 5.06 4.83 4.20 3.93 3.72 3.29 3.12 2.50 1.76 1.64 1.37 1.18 1.18 1.07 -1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:x P:x S P:y P:y S S P:y P:z P:x S S P:x S S P:y P:y P:y S P:x -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -7.353 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 5.519 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.00 168 169 362 168 167 356 189 86 167 167 363 190 107 357 188 104 169 164 355 169 C C H C C H H N C C H H C H H C C C H C -12.834 2.00 1026 A 3.40 2.63 2.52 2.29 2.20 2.00 1.99 1.88 1.64 1.50 1.49 1.48 1.41 1.33 1.33 1.33 1.24 1.23 1.22 1.21 1.12 1.10 1.07 1.05 1.04 1.03 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 P:x S P:x P:x P:x P:x S P:z P:x P:x D:x2-y2 P:y S P:x P:x P:z P:y P:z P:x P:y P:z D:xz P:z P:y P:y P:z -5.048 -6.581 -9.955 -9.955 -5.048 -5.048 -6.581 -9.955 -5.048 -9.955 -4.382 -5.048 -6.581 -5.048 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -5.048 -4.382 -5.048 -5.048 -5.048 -9.955 0.67 1.00 1.33 1.33 0.67 0.67 1.00 1.33 0.67 1.33 0.80 0.67 1.00 0.67 1.33 1.33 1.33 0.67 1.33 1.33 0.67 0.80 0.67 0.67 0.67 1.33 141 232 55 21 144 140 305 32 142 42 12 141 239 102 66 56 22 142 27 66 102 8 141 102 147 61 C H O O C C H O C O W C H C O O O C O O C W C C C O -12.827 2.00 1027 A 3.26 2.88 2.45 2.34 2.10 1.91 1.89 1.84 1.80 1.75 1.70 1.69 1.67 1.58 1.55 1.45 1.42 1.31 1.29 1.27 1.25 1.24 1.23 1.18 1.13 1.09 1.04 1.00 1 1 1 1 1 3 1 1 3 3 1 1 1 1 1 1 1 1 3 1 1 1 3 1 1 1 1 3 P:x P:y P:x P:x P:y D:xz P:y P:z D:xy D:xz P:x P:z P:y P:x P:x P:z P:x P:x D:xy P:x P:x P:y D:xy P:x P:y P:y P:x D:xy -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 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 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 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 23 29 57 27 61 18 23 63 9 11 41 22 56 55 21 27 49 63 4 54 82 57 6 77 34 80 32 20 O O O O O W O O W W O O O O O O O O W O O O W O O O O W -12.824 2.00 1028 A 2.88 2.68 2.50 2.36 2.29 2.25 1.85 1.83 1.57 1.56 1.52 1.44 1.42 1.33 1.31 1.30 1.30 1.29 1.28 1.23 1.22 1.14 1.11 1.10 1.09 1.07 1.05 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 3 1 3 1 P:x P:x S S P:z P:y P:y P:y P:y P:z P:x P:x P:z P:x P:y P:x P:z S P:y P:z S P:x P:z S P:y D:z2 P:z D:x2-y2 P:z -5.048 -5.048 -6.581 -6.581 -9.955 -9.955 -5.048 -9.955 -9.955 -5.048 -5.048 -9.955 -9.955 -5.048 -5.048 -5.048 -9.955 -6.581 -5.048 -9.955 -6.581 -9.955 -7.353 -6.581 -9.955 -4.382 -5.048 -4.382 -5.048 0.67 0.67 1.00 1.00 1.33 1.33 0.67 1.33 1.33 0.67 0.67 1.33 1.33 0.67 0.67 0.67 1.33 1.00 0.67 1.33 1.00 1.33 1.00 1.00 1.33 0.80 0.67 0.80 0.67 144 141 305 232 32 22 147 29 66 102 140 21 22 102 141 142 63 316 102 23 239 42 85 236 44 3 142 12 141 C C H H O O C O O C C O O C C C O H C O H O N H O W C W C -12.799 2.00 1029 A 2.59 1.95 1.93 1.89 1.78 1.76 1.72 1.71 1.68 1.61 1.56 1.55 1.55 1.55 1.53 1.49 1.45 1.38 1.32 1.10 1.07 1.07 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 3 P:x P:x P:x P:x P:x P:x P:y P:y P:x P:x P:z P:z P:z P:y P:x P:z P:x P:x P:z P:x P:z P:x P:y D:x2-y2 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 55 56 57 59 61 23 62 64 25 40 42 30 36 33 21 67 22 71 28 66 66 32 42 8 O O O O O O O O O O O O O O O O O O O O O O O W -12.793 2.00 1030 A 2.45 2.26 2.02 1.92 1.89 1.70 1.64 1.57 1.54 1.54 1.54 1.34 1.19 1.13 1.12 1.09 1.05 1.05 1.05 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 P:x P:y P:y P:x P:y P:z P:z P:z P:x P:z D:xy P:z P:y P:x 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 -4.382 -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 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 60 63 56 26 57 65 44 34 31 29 18 41 55 43 31 38 23 72 56 O O O O O O O O O O W O O O O O O O O -12.775 2.00 1031 A 5.38 5.37 5.04 4.40 3.31 3.26 2.93 2.86 2.56 2.41 2.34 2.31 2.18 2.07 2.03 1.97 1.73 1.73 1.69 1.63 1.40 1.40 1.23 1.22 1.21 1.18 1.16 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 P:y P:y P:y P:x P:z S S P:y S P:z P:z S P:z P:z P:y S P:x S P:x P:z P:z S P:y S S S P:y P:y S -5.048 -5.048 -7.353 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -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 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 129 134 88 126 127 274 207 128 213 135 130 206 129 94 130 217 131 270 125 126 136 215 125 289 288 208 136 95 292 C C N C C H H C H C C H C C C H C H C C C H C H H H C C H -12.771 2.00 1032 A 6.49 4.91 4.07 3.91 3.91 3.82 3.79 3.36 3.18 3.16 2.68 2.61 2.30 2.13 2.11 1.72 1.63 1.48 1.48 1.47 1.43 1.38 1.30 1.24 1.15 1.13 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:z P:x S S P:z P:z S P:y P:x P:x S S P:x S P:y S P:z S P:y P:y S P:z S P:x S -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -7.353 -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 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 0.67 0.67 0.67 0.67 1.00 1.00 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 0.67 0.67 1.00 0.67 1.00 0.67 1.00 114 113 123 115 197 255 84 124 204 123 122 123 251 265 114 268 115 259 98 247 117 98 264 99 248 124 203 C C C C H H N C H C C C H H C H C H C H C C H C H C H -12.737 2.00 1033 A 6.49 4.97 4.83 3.84 3.66 3.05 2.68 2.66 2.47 2.40 2.32 2.21 1.95 1.94 1.93 1.91 1.81 1.80 1.79 1.73 1.68 1.66 1.53 1.49 1.49 1.45 1.42 1.39 1.23 1.22 1.22 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 1 1 1 1 1 1 P:y P:x P:z P:y P:y S S P:x S S P:y P:y S S P:x S P:z P:x S S S S P:y P:z P:x P:z P:y P:y P:z S S P:z P:x -5.048 -5.048 -5.048 -5.048 -5.048 -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 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 0.67 0.67 0.67 0.67 0.67 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 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 147 141 100 146 144 296 303 142 230 231 103 148 302 297 145 241 140 148 237 294 295 312 100 143 144 102 102 140 137 298 311 103 143 C C C C C H H C H H C C H H C H C C H H H H C C C C C C C H H C C -12.722 2.00 1034 A 11.29 10.29 7.63 6.09 5.13 4.78 3.21 2.95 2.93 2.36 2.31 2.12 2.02 1.98 1.86 1.82 1.72 1.62 1.55 1.31 1.12 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 P:x P:y P:y P:z S S P:y S P:z P:x P:x P:y S S S S P:z P:x S P:z P:x S P:z -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 125 126 127 95 292 214 132 212 112 94 126 133 291 287 283 286 127 131 281 131 112 210 126 C C C C H H C H C C C C H H H H C C H C C H C -12.698 2.00 1035 A 3.22 3.15 2.77 2.75 2.71 2.62 2.49 2.41 2.27 2.11 2.10 1.94 1.68 1.56 1.42 1.40 1.29 1.27 1.19 1.18 1.18 1.17 1.15 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 3 1 3 1 1 P:z P:x P:z P:z P:y P:y D:x2-y2 P:z P:x P:x P:x P:y P:z P:y P:y P:x P:y P:z D:yz P:y D:xz 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 -9.955 -9.955 -9.955 -9.955 -4.382 -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 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 37 43 41 34 69 71 19 40 72 58 24 72 44 34 58 59 41 29 7 24 10 30 81 O O O O O O W O O O O O O O O O O O W O W O O -12.695 2.00 1036 A 4.09 3.94 3.47 3.02 2.76 2.41 2.26 2.23 2.09 2.02 1.97 1.86 1.72 1.70 1.70 1.43 1.36 1.35 1.25 1.22 1.20 1.20 1.18 1.17 1.16 1.13 1.09 1.04 1.00 1 1 1 1 1 1 1 1 1 1 3 1 1 1 3 1 1 1 3 3 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:x P:z P:z P:x P:x P:z P:y D:xy P:y P:z P:y D:z2 P:y P:y P:y D:xz D:z2 P:z P:x P:z P:x P:y P:z 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 -4.382 -9.955 -9.955 -9.955 -4.382 -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 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 0.80 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 40 37 69 71 72 36 24 58 39 43 7 36 42 39 14 42 44 24 16 16 71 78 24 50 58 58 44 33 62 O O O O O O O O O O W O O O W O O O W W O O O O O O O O O -12.684 2.00 1037 A 2.22 2.14 1.61 1.57 1.56 1.55 1.31 1.28 1.20 1.16 1.08 1.07 1.06 1.05 1.05 3 1 1 1 1 3 3 1 1 1 1 3 1 1 3 D:xz P:x P:x P:y P:x D:x2-y2 D:xy P:x P:z P:z P:y D:z2 P:x P:y D:x2-y2 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 0.80 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 6 27 33 64 25 9 11 67 65 49 26 8 62 63 17 W O O O O W W O O O O W O O W -12.637 2.00 1038 A 2.62 2.48 2.41 1.84 1.80 1.69 1.65 1.63 1.54 1.54 1.47 1.46 1.41 1.41 1.40 1.35 1.34 1.32 1.32 1.32 1.25 1.21 1.21 1.18 1.16 1.14 1.13 1.12 1.09 1.06 1.04 1.01 1 1 3 1 3 3 1 1 3 1 1 1 3 1 1 3 3 1 1 3 1 1 1 1 1 1 1 3 3 3 1 1 P:x P:y D:xy P:z D:xy D:x2-y2 P:x P:x D:x2-y2 P:y P:x P:y D:xz P:z P:z D:yz D:z2 P:z P:x D:z2 P:y P:x P:y P:x P:z P:y P:z D:yz D:xz D:x2-y2 P:y P:x -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 1.33 27 29 6 32 4 20 68 35 12 70 61 51 11 38 63 9 13 52 42 3 49 46 45 41 73 66 79 8 15 18 80 47 O O W O W W O O W O O O W O O W W O O W O O O O O O O W W W O O -12.621 2.00 1039 A 3.45 3.04 2.55 2.20 2.14 1.97 1.82 1.80 1.65 1.64 1.50 1.46 1.44 1.37 1.22 1.20 1.19 1.15 1.15 1.12 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 P:y P:x P:x P:y S P:z P:x P:x P:z P:y S P:x P:y D:xy P:z P:x P:z S S S P:x -5.048 -5.048 -9.955 -5.048 -6.581 -5.048 -5.048 -9.955 -5.048 -9.955 -6.581 -5.048 -9.955 -4.382 -9.955 -9.955 -5.048 -6.581 -6.581 -6.581 -9.955 0.67 0.67 1.33 0.67 1.00 0.67 0.67 1.33 0.67 1.33 1.00 0.67 1.33 0.80 1.33 1.33 0.67 1.00 1.00 1.00 1.33 90 177 61 182 372 90 178 68 183 70 389 179 63 15 73 27 184 373 371 388 75 C C O C H C C O C O H C O W O O C H H H O -12.606 2.00 1040 A 6.73 4.24 3.02 2.76 2.36 1.97 1.87 1.78 1.56 1.54 1.36 1.30 1.26 1.24 1.23 1.23 1.20 1.08 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:y S P:y P:x P:x P:y P:z S P:x P:x S S S S P:z P:x P:x P:x S P:z P:x -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 -5.048 -9.955 -5.048 -9.955 -6.581 -5.048 -9.955 0.67 1.00 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 1.33 0.67 1.33 1.00 0.67 1.33 90 372 182 177 179 181 90 371 180 178 389 398 373 385 183 27 183 61 367 184 68 C H C C C C C H C C H H H H C O C O H C O -12.577 2.00 1041 A 4.76 3.97 3.90 3.17 2.98 2.98 2.83 2.74 2.59 2.47 2.47 2.43 2.43 2.34 2.22 2.16 2.14 2.12 2.04 1.99 1.97 1.95 1.87 1.81 1.76 1.67 1.58 1.32 1.24 1.21 1.15 1.12 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 1 1 1 1 P:y P:x S P:x P:y P:y S P:z P:z S S P:x P:z P:x S S S S P:z P:y P:z P:z P:y P:z P:x S P:y P:z P:y P:z S P:z P:y -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -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 -5.048 -5.048 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 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 0.67 0.67 109 152 324 150 153 154 332 156 151 337 330 149 158 109 327 323 223 219 108 158 150 152 149 157 111 339 111 111 151 109 227 159 108 C C H C C C H C C H H C C C H H H H C C C C C C C H C C C C H C C -12.535 2.00 1042 A 7.77 5.75 5.48 5.01 4.28 4.11 4.03 3.84 3.18 2.74 2.73 2.48 2.46 2.33 1.98 1.83 1.79 1.51 1.47 1.46 1.44 1.25 1.23 1.23 1.16 1.14 1.09 1.07 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 P:z P:y S P:z S S P:z S P:y P:y P:y S P:z S S P:y S S P:z P:x S S P:z P:y P:y S P:x P:x P:z -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -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 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 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 0.67 0.67 0.67 1.00 0.67 0.67 0.67 162 165 364 104 350 191 163 187 166 163 162 355 168 195 185 104 351 192 166 165 194 186 167 161 164 190 104 162 165 C C H C H H C H C C C H C H H C H H C C H H C C C H C C C -12.528 2.00 1043 A 9.72 7.55 5.42 4.65 4.19 3.47 2.83 2.40 2.40 2.35 2.26 2.11 2.04 2.03 1.98 1.82 1.80 1.75 1.73 1.41 1.16 1.14 1.13 1.11 1.09 1.08 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 1 1 1 1 1 1 P:y P:x S S P:y P:y S S P:z S P:z P:x P:y P:x P:x S P:z P:x S P:y S P:y P:z S S P:z S S -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -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 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 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 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 117 98 199 252 116 118 261 244 118 243 120 118 99 123 124 203 121 119 251 114 242 98 122 268 200 123 266 254 C C H H C C H H C H C C C C C H C C H C H C C H H C H H -12.527 2.00 1044 A 10.86 7.48 4.92 4.84 3.59 3.40 3.09 3.04 2.62 2.51 2.50 2.49 2.40 2.04 1.90 1.79 1.65 1.57 1.52 1.48 1.27 1.22 1.18 1.12 1.01 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:x P:x P:z S S P:x P:z S S P:x P:y S P:x S P:x P:y S P:y P:y S P:z S P:y P:y S S P:z -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 135 136 112 273 283 96 129 269 272 128 130 271 112 277 134 95 280 126 132 217 94 290 127 133 214 209 132 C C C H H C C H H C C H C H C C H C C H C H C C H H C -12.522 2.00 1045 A 7.79 6.45 5.70 4.30 4.12 3.67 2.82 2.74 2.29 2.10 2.03 2.00 1.86 1.62 1.54 1.53 1.49 1.46 1.44 1.43 1.31 1.26 1.14 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 P:y P:z S P:z S S P:y P:y P:x P:z P:y S P:x P:x P:z P:y S S P:x P:z P:z P:x S P:x S -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 0.67 0.67 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 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 89 180 390 181 375 399 90 180 173 175 181 372 180 174 174 173 394 381 182 179 183 181 398 177 391 C C H C H H C C C C C H C C C C H H C C C C H C H -12.502 2.00 1046 A 10.59 9.07 7.42 4.62 4.42 4.27 3.86 3.66 3.64 3.62 3.15 2.88 2.74 1.98 1.55 1.54 1.53 1.51 1.43 1.35 1.32 1.15 1.14 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 S P:x P:y P:y S S P:z P:z P:x S P:z P:y P:y S S P:y P:z P:y S P:y P:x S S -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -7.353 -6.581 -5.048 -5.048 -6.581 -6.581 0.67 1.00 0.67 0.67 0.67 1.00 1.00 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 0.67 0.67 1.00 1.00 103 306 146 140 148 293 297 147 148 147 299 141 103 147 232 239 142 144 85 295 101 141 238 312 C H C C C H H C C C H C C C H H C C N H C C H H -12.474 2.00 1047 A 11.50 9.75 4.75 4.50 3.70 3.36 2.39 2.26 2.20 2.14 2.13 1.96 1.91 1.87 1.84 1.82 1.71 1.68 1.67 1.63 1.61 1.58 1.52 1.40 1.36 1.33 1.30 1.17 1 1 1 1 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:x P:y P:x S P:y P:x P:z P:x P:y S P:z P:x P:y P:y S P:x S P:z S P:z P:z S P:z P:y S P:x -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -7.353 -6.581 -5.048 -5.048 -6.581 -5.048 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 100 302 100 138 139 235 137 137 137 138 102 308 147 103 147 139 307 141 315 146 297 138 85 314 148 103 295 142 C H C C C H C C C C C H C C C C H C H C H C N H C C H C -12.438 2.00 1048 A 6.08 5.02 4.42 4.12 3.40 3.09 3.07 2.73 2.33 2.10 2.09 1.95 1.93 1.88 1.74 1.72 1.69 1.68 1.67 1.59 1.56 1.54 1.53 1.48 1.37 1.31 1.28 1.24 1.22 1.21 1.20 1.14 1.13 1.09 1.06 1.06 1.05 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:z P:z S P:y P:x P:z P:x P:x S P:z P:x P:z P:y P:y P:y S S S P:y S P:z S S S P:z P:y P:x S P:x S P:y S P:z P:y S S P:y P:z -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -7.353 -6.581 -6.581 -6.581 -5.048 -6.581 -7.353 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -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 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 104 168 351 104 165 167 166 162 186 106 163 161 167 169 86 194 195 350 105 190 86 193 185 187 165 172 170 363 171 352 166 343 164 165 356 192 163 170 C C H C C C C C H C C C C C N H H H C H N H H H C C C H C H C H C C H H C C -12.433 2.00 1049 A 3.79 3.49 2.77 2.53 2.42 2.32 2.11 2.09 1.96 1.67 1.57 1.46 1.36 1.34 1.31 1.20 1.10 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:z P:y S P:z P:y S P:z S S P:x P:y P:y P:z P:x P:z P:y -6.581 -5.048 -5.048 -5.048 -6.581 -9.955 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -9.955 -5.048 -5.048 -5.048 -9.955 -9.955 1.00 0.67 0.67 0.67 1.00 1.33 0.67 1.00 0.67 1.00 1.00 0.67 1.33 0.67 0.67 0.67 1.33 1.33 374 89 174 174 387 46 175 394 175 388 397 178 64 89 177 177 72 62 H C C C H O C H C H H C O C C C O O -12.429 2.00 1050 A 7.08 6.75 6.00 4.81 4.76 3.40 3.21 2.77 2.63 2.42 2.36 2.35 2.33 2.16 2.15 2.14 1.96 1.82 1.64 1.60 1.56 1.55 1.51 1.23 1.16 1.15 1.10 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 P:y P:x P:x S P:x S P:y S P:z P:x S P:y P:x P:y S P:x P:x P:y S P:z P:y P:z P:x S P:y S S S P:z -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -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 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 0.67 0.67 0.67 1.00 0.67 1.00 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 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 122 123 98 205 124 252 124 198 117 117 268 98 118 97 242 119 116 120 203 99 121 118 97 200 123 244 250 254 97 C C C H C H C H C C H C C C H C C C H C C C C H C H H H C -12.411 2.00 1051 A 8.08 5.24 4.20 4.11 3.74 3.71 3.43 3.35 3.35 3.19 3.10 2.50 2.34 2.20 2.16 2.12 1.75 1.68 1.63 1.58 1.52 1.50 1.47 1.43 1.30 1.24 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 1 1 1 P:y P:y P:y P:x P:y P:y P:y S P:x S P:y P:z P:y S P:y P:z P:y S P:x S S P:x S P:y S S S P:y -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -7.353 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 109 155 153 156 110 154 158 225 108 324 157 151 87 325 159 150 160 223 157 222 219 149 339 152 228 337 218 149 C C C C C C C H C H C C N H C C C H C H H C H C H H H C -12.402 2.00 1052 A 2.34 2.00 1.88 1.83 1.69 1.69 1.65 1.51 1.42 1.40 1.38 1.35 1.31 1.17 1.16 1.15 1.15 1.11 1.08 1.07 1.06 1.06 1.05 1.01 1 1 3 3 1 3 1 1 1 3 3 1 1 3 1 1 1 1 1 1 1 1 1 1 P:z P:z D:x2-y2 D:z2 P:z D:yz P:y P:x P:z D:x2-y2 D:yz P:z P:y D:xz P:x P:x P:y P:x P:y P:z P:z P:z P:y P:x -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 28 61 15 3 30 5 33 55 67 17 10 68 46 11 21 64 59 66 25 59 73 180 66 62 O O W W O W O O O W W O O W O O O O O O O C O O -12.398 2.00 1053 A 2.25 2.24 2.18 1.98 1.96 1.94 1.83 1.77 1.68 1.68 1.63 1.56 1.51 1.48 1.48 1.48 1.41 1.41 1.39 1.38 1.35 1.31 1.28 1.18 1.17 1.14 1.13 1.10 1.07 1.05 1 1 1 1 1 3 3 3 1 1 1 1 3 3 1 1 3 1 1 1 1 1 3 1 3 1 3 1 3 1 P:x P:z P:y P:y P:z D:yz D:x2-y2 D:yz P:x P:y P:x P:y D:z2 D:xy P:y P:y D:z2 P:z P:z P:y P:z P:x D:xz P:z D:x2-y2 P:y D:z2 P:z D:z2 P:z -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 34 65 31 71 40 16 19 7 33 41 44 78 13 11 39 26 18 70 50 38 67 36 6 69 14 37 4 48 9 49 O O O O O W W W O O O O W W O O W O O O O O W O W O W O W O -12.395 2.00 1054 A 3.92 3.12 2.35 2.18 2.03 1.90 1.90 1.70 1.69 1.67 1.67 1.65 1.32 1.26 1.25 1.23 1.16 1.11 1.10 1.09 1.08 1.02 1 1 3 1 1 1 1 1 3 1 1 1 1 1 3 1 1 1 1 1 1 3 P:z P:y D:xy P:x P:x P:z P:y P:y D:xz P:x P:y P:z P:z P:y D:x2-y2 P:x P:x P:y P:z P:y P:z D:z2 -9.955 -9.955 -4.382 -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 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 1.33 1.33 0.80 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 1.33 1.33 1.33 1.33 1.33 0.80 63 29 9 31 65 27 61 66 18 26 62 26 35 60 13 64 60 73 70 56 32 13 O O W O O O O O W O O O O O W O O O O O O W -12.372 2.00 1055 A 2.49 2.27 2.19 2.09 1.87 1.79 1.76 1.74 1.69 1.68 1.59 1.55 1.47 1.43 1.40 1.37 1.37 1.36 1.34 1.31 1.29 1.14 1.09 1.06 1.03 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 3 3 3 1 S P:z P:z P:y S P:y P:z P:z P:z S S S P:y P:x P:z D:yz P:x P:z P:z P:x P:y P:z P:z D:xz D:xy D:x2-y2 P:z -6.581 -5.048 -9.955 -9.955 -6.581 -5.048 -5.048 -9.955 -5.048 -6.581 -6.581 -6.581 -5.048 -9.955 -5.048 -4.382 -5.048 -5.048 -9.955 -5.048 -5.048 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 1.00 0.67 1.33 1.33 1.00 0.67 0.67 1.33 0.67 1.00 1.00 1.00 0.67 1.33 0.67 0.80 0.67 0.67 1.33 0.67 0.67 1.33 1.33 0.80 0.80 0.80 1.33 374 89 45 64 388 174 174 32 177 397 387 394 175 59 175 19 178 178 79 177 89 51 42 4 17 12 74 H C O O H C C O C H H H C O C W C C O C C O O W W W O -12.360 2.00 1056 A 2.07 1.97 1.92 1.90 1.67 1.67 1.65 1.62 1.53 1.38 1.33 1.21 1.18 1.14 1.07 1.07 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 P:z P:z P:z P:z P:z P:z P:z S P:z P:y P:y S P:x S P:y D:yz D:z2 D:xy -5.048 -9.955 -5.048 -5.048 -9.955 -9.955 -5.048 -6.581 -5.048 -9.955 -9.955 -6.581 -9.955 -6.581 -9.955 -4.382 -4.382 -4.382 0.67 1.33 0.67 0.67 1.33 1.33 0.67 1.00 0.67 1.33 1.33 1.00 1.33 1.00 1.33 0.80 0.80 0.80 92 25 180 177 65 60 178 378 181 38 59 388 48 396 26 14 13 6 C O C C O O C H C O O H O H O W W W -12.341 2.00 1057 A 6.81 6.19 6.05 4.46 4.30 3.23 2.85 2.60 2.52 2.43 2.21 2.14 2.12 2.10 2.06 2.02 1.95 1.84 1.82 1.78 1.66 1.52 1.49 1.48 1.40 1.24 1.18 1.17 1.04 1.03 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 1 1 1 1 1 P:y P:y P:z S P:x P:z S S P:x P:y S S P:y S P:x P:z P:y S P:x P:z S P:z S S P:z S P:z S P:y S P:z P:z -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 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -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 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 159 160 158 319 151 109 229 220 150 150 219 339 153 227 153 150 154 320 109 156 325 157 221 327 154 338 151 317 109 222 160 110 C C C H C C H H C C H H C H C C C H C C H C H H C H C H C H C C -12.329 2.00 1058 A 5.71 3.46 3.36 2.87 2.75 2.38 1.98 1.95 1.90 1.88 1.84 1.77 1.74 1.67 1.65 1.54 1.51 1.47 1.43 1.21 1.20 1.19 1.16 1.07 1.05 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 P:z S P:z P:y P:z P:y S S P:z S P:z P:z P:z S P:x S P:y P:y P:y P:x P:x P:y S P:z P:y P:z -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -9.955 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 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 1.00 0.67 0.67 1.33 92 378 180 176 181 90 391 400 89 396 183 177 178 383 173 372 83 175 179 184 178 174 392 184 177 25 C H C C C C H H C H C C C H C H N C C C C C H C C O -12.300 2.00 1059 A 5.07 4.31 4.14 4.00 3.51 3.27 3.20 2.95 2.69 2.53 2.46 2.41 2.37 2.13 2.11 2.09 2.08 2.06 2.03 1.99 1.99 1.92 1.85 1.77 1.74 1.68 1.60 1.50 1.37 1.30 1.29 1.26 1.25 1.24 1.17 1.16 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 1 1 1 1 1 1 1 1 P:y P:z P:z P:x P:x S P:z S P:z P:z P:y P:x P:x S S S P:y S S P:x S P:z P:y P:y S P:x P:y P:x P:z P:z S P:y P:x S S P:z S -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 155 151 150 156 110 225 158 324 160 109 157 109 157 219 228 339 153 221 222 154 338 153 110 109 327 153 154 159 154 159 319 158 149 229 329 108 340 C C C C C H C H C C C C C H H H C H H C H C C C H C C C C C H C C H H C H -12.298 2.00 1060 A 6.71 5.20 4.81 4.56 4.26 4.18 3.76 3.10 3.05 2.48 2.47 2.41 2.33 2.12 2.11 1.83 1.77 1.76 1.69 1.62 1.50 1.46 1.44 1.41 1.28 1.21 1.17 1.16 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 P:z P:x P:x S P:x S P:z P:z P:z S P:z P:x P:y P:y P:y P:x P:y P:y S S P:z S S S P:x P:y S P:y P:y -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -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 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 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 1.00 0.67 0.67 169 171 106 343 104 188 170 167 172 363 168 168 161 170 168 172 167 172 359 190 163 193 350 348 162 166 345 104 162 C C C H C H C C C H C C C C C C C C H H C H H H C C H C C -12.277 2.00 1061 A 4.43 4.38 2.89 2.49 1.88 1.87 1.81 1.78 1.57 1.56 1.54 1.53 1.47 1.41 1.39 1.31 1.24 1.23 1.22 1.21 1.19 1.18 1.11 1.10 1.07 1.05 1.05 1 1 1 1 1 1 1 1 3 1 1 3 1 1 1 1 1 1 1 1 3 1 1 1 1 3 1 P:x P:x P:y P:y P:x P:x P:z P:z D:xy P:y P:y D:x2-y2 P:x P:y P:z P:x P:z P:z P:x P:y D:z2 P:z P:x P:x P:z D:z2 P:y -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 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -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 0.80 1.33 1.33 0.80 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 0.80 1.33 37 69 40 71 43 72 43 71 10 28 72 16 44 30 33 26 62 72 34 67 19 40 25 39 31 7 43 O O O O O O O O W O O W O O O O O O O O W O O O O W O -12.274 2.00 1062 A 7.20 6.81 6.56 5.55 5.23 4.13 4.05 3.94 3.92 3.33 3.20 2.75 2.15 2.10 1.79 1.64 1.32 1.31 1.16 1.14 1.12 1.12 1.07 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 1 P:x S P:z P:x P:x P:z P:z P:x P:x S P:z S P:z P:y S S P:x P:x P:y S P:z P:y P:y P:z S -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 0.67 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 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 129 216 128 130 94 130 133 131 112 211 112 282 132 128 287 278 132 125 112 208 127 136 134 134 207 C H C C C C C C C H C H C C H H C C C H C C C C H -12.246 2.00 1063 A 5.36 4.08 3.83 3.75 3.27 3.04 2.84 2.67 2.64 2.62 2.52 2.47 2.41 2.39 2.36 2.28 2.19 2.14 1.84 1.82 1.72 1.67 1.62 1.61 1.56 1.54 1.50 1.46 1.45 1.14 1.11 1.10 1.05 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 1 1 1 1 1 1 1 1 P:y P:x P:y P:z P:z S S P:z P:z S S P:z P:y S P:x P:z P:x S P:z S P:y P:z S P:y S P:x S P:x P:x S P:y P:y P:x S P:y -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -7.353 -5.048 -6.581 -5.048 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 165 104 167 169 163 364 196 104 166 351 348 164 166 187 106 162 168 188 172 191 162 171 341 168 345 171 360 172 162 193 161 86 163 343 170 C C C C C H H C C H H C C H C C C H C H C C H C H C H C C H C N C H C -12.207 2.00 1064 A 12.55 6.74 6.64 4.63 3.66 2.80 2.68 2.60 2.45 2.33 2.19 2.12 2.11 2.10 1.73 1.66 1.64 1.57 1.38 1.26 1.22 1.17 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 P:y S P:z P:y P:y P:x P:z P:y P:z S S P:y P:y P:y S S P:z S P:y P:x P:x S S P:z S -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -7.353 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -7.353 -6.581 -6.581 -5.048 -6.581 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 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 98 251 122 124 117 122 114 118 123 199 205 123 84 115 256 243 115 260 97 98 84 263 264 118 254 C H C C C C C C C H H C N C H H C H C C N H H C H -12.205 2.00 1065 A 3.96 3.45 3.06 2.84 2.36 2.08 2.05 1.99 1.71 1.58 1.57 1.57 1.51 1.49 1.47 1.44 1.44 1.40 1.36 1.32 1.25 1.23 1.21 1.18 1.16 1 1 1 1 3 1 3 1 1 1 1 3 1 1 1 1 3 1 1 1 3 1 1 1 1 P:x P:x P:x P:x D:xz P:x D:xy P:x P:y P:z P:z D:z2 P:z P:y P:x P:x D:xz P:y P:x P:x D:z2 P:z P:y P:x P:z -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -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 -4.382 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 0.80 1.33 0.80 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 0.80 1.33 1.33 1.33 1.33 42 41 38 70 17 58 8 24 44 52 79 13 39 51 63 45 9 39 73 29 3 47 80 36 74 O O O O W O W O O O O W O O O O W O O O W O O O O -12.202 2.00 1066 A 2.48 2.02 1.96 1.94 1.83 1.78 1.78 1.67 1.67 1.62 1.41 1.36 1.33 1.29 1.28 1.27 1.19 1.18 1.16 1.16 1.12 1.12 1.11 1.10 1.10 1.10 1.08 1.07 1.04 1 3 1 1 1 1 1 1 1 1 3 1 1 3 1 1 1 1 1 3 3 1 1 1 1 3 1 1 1 P:x D:z2 P:z P:y P:y P:y P:x P:z P:z P:y D:z2 P:y P:y D:z2 P:x P:y P:z P:z P:y D:z2 D:x2-y2 P:y P:x P:z P:z D:z2 P:z P:z P:z -9.955 -4.382 -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 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 1.33 0.80 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 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 42 12 44 44 35 34 36 35 68 68 3 24 58 11 34 27 74 36 61 4 20 50 32 78 40 15 34 54 73 O W O O O O O O O O W O O W O O O O O W W O O O O W O O O -12.188 2.00 1067 A 3.42 2.53 2.36 2.14 2.10 1.97 1.89 1.87 1.83 1.79 1.78 1.76 1.73 1.61 1.55 1.49 1.41 1.36 1.28 1.21 1.19 1.18 1.16 1.13 1.08 1.08 1.06 1.01 1.00 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 3 1 3 3 1 3 1 3 1 1 1 P:x P:x P:x P:y P:z P:y D:z2 P:z P:x P:z P:y P:z P:y P:y P:y P:z P:y P:z D:z2 P:z D:xz D:z2 P:x D:xz P:y D:xy P:x P:y P:z -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 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -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 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 1.33 1.33 1.33 36 41 34 34 47 75 13 49 42 39 54 52 80 39 46 82 41 74 3 44 6 4 82 11 77 15 77 44 79 O O O O O O W O O O O O O O O O O O W O W W O W O W O O O -12.187 2.00 1068 A 2.93 2.69 2.49 1.94 1.61 1.54 1.47 1.46 1.43 1.25 1.23 1.19 1.13 1.11 1.09 1.07 1.02 1 1 1 3 1 3 1 1 1 1 3 1 1 1 1 1 1 P:x P:x P:y D:x2-y2 P:y D:yz P:x P:x P:x P:z D:xz P:x P:z P:y P:x P:y P:y -9.955 -9.955 -9.955 -4.382 -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 1.33 1.33 1.33 0.80 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 69 37 71 14 40 7 76 25 43 40 19 60 81 70 72 35 39 O O O W O W O O O O W O O O O O O -12.161 2.00 1069 A 2.97 2.47 2.46 2.27 2.24 2.02 2.02 1.93 1.93 1.78 1.72 1.71 1.63 1.63 1.60 1.60 1.60 1.43 1.28 1.24 1.21 1.17 1.07 1 1 1 1 1 1 1 1 1 1 1 1 3 1 3 1 3 3 1 3 1 3 3 P:y P:z P:y P:x P:x P:y P:x P:x P:z P:z P:x P:x D:xy P:z D:xz P:x D:xy D:xz P:x D:xz P:z D:xz D:x2-y2 -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 -4.382 -4.382 -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 0.80 1.33 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 0.80 63 38 70 74 34 45 32 46 73 29 75 47 4 66 20 36 11 6 66 13 82 3 18 O O O O O O O O O O O O W O W O W W O W O W W -12.158 2.00 1070 A 3.88 3.31 2.10 1.84 1.83 1.78 1.77 1.74 1.64 1.62 1.55 1.55 1.51 1.42 1.41 1.29 1.28 1.24 1.18 1.02 1.02 1.00 1 1 3 1 1 1 1 3 3 1 1 1 1 3 1 1 1 1 1 1 1 1 P:x P:x D:x2-y2 P:x P:x P:y P:y D:z2 D:x2-y2 P:x P:z P:x P:z D:xy P:y P:y P:x P:y P:z P:x P:x P:x -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 61 27 17 68 44 32 79 18 9 45 80 39 66 6 52 49 38 41 51 58 35 73 O O W O O O O W W O O O O W O O O O O O O O -12.153 2.00 1071 A 5.76 5.53 4.99 4.16 4.12 3.82 3.38 2.95 2.73 2.63 2.52 2.41 2.14 2.13 1.97 1.95 1.92 1.88 1.88 1.87 1.82 1.79 1.70 1.43 1.23 1.20 1.14 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 P:x P:x P:x P:x P:x P:x S S P:y S P:x S P:y P:z S P:x P:z P:z P:y S P:y P:z S S P:x P:z P:y S S -5.048 -5.048 -5.048 -5.048 -5.048 -7.353 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -7.353 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 0.67 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 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 136 135 112 128 130 88 269 273 126 282 129 215 127 112 283 95 88 125 94 214 95 129 280 288 131 133 129 208 281 C C C C C N H H C H C H C C H C N C C H C C H H C C C H H -12.124 2.00 1072 A 2.26 1.59 1.59 1.57 1.51 1.49 1.48 1.43 1.27 1.26 1.26 1.18 1.18 1.18 1.16 1.15 1.14 1.13 1.10 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 P:y P:z P:x S P:y P:z P:x P:z S P:y P:z P:z P:x S P:y P:y S D:xz P:z P:y -5.048 -5.048 -5.048 -6.581 -5.048 -9.955 -5.048 -5.048 -6.581 -9.955 -5.048 -5.048 -9.955 -6.581 -5.048 -9.955 -6.581 -4.382 -9.955 -9.955 0.67 0.67 0.67 1.00 0.67 1.33 0.67 0.67 1.00 1.33 0.67 0.67 1.33 1.00 0.67 1.33 1.00 0.80 1.33 1.33 144 139 137 304 145 29 100 102 233 43 138 145 47 237 143 38 238 4 72 26 C C C H C O C C H O C C O H C O H W O O -12.110 2.00 1073 A 2.77 2.53 1.89 1.53 1.45 1.39 1.33 1.32 1.23 1.20 1.15 1.14 1.12 1.10 1.08 1.05 1.05 1.03 1.03 1.00 1 1 3 1 3 1 1 3 1 3 1 1 1 1 3 1 1 1 1 1 P:x P:x D:xy P:x D:xz P:x P:y D:x2-y2 P:z D:xy P:x P:z P:z P:y D:z2 P:z P:x P:x P:z P:x -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 35 68 6 61 15 27 49 8 72 7 78 66 79 51 17 73 28 62 45 50 O O W O W O O W O W O O O O W O O O O O -12.102 2.00 1074 A 2.59 2.17 2.07 2.00 1.87 1.79 1.71 1.71 1.67 1.62 1.42 1.32 1.31 1.30 1.28 1.27 1.23 1.18 1.17 1.17 1.14 1.08 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 3 1 3 1 P:y P:y P:z S P:y S P:y P:z P:y S P:x P:y P:z D:x2-y2 P:x S P:y P:x P:y P:z D:x2-y2 P:x D:x2-y2 P:x -5.048 -5.048 -5.048 -6.581 -9.955 -6.581 -9.955 -5.048 -5.048 -6.581 -9.955 -9.955 -5.048 -4.382 -9.955 -6.581 -9.955 -9.955 -5.048 -5.048 -4.382 -9.955 -4.382 -9.955 0.67 0.67 0.67 1.00 1.33 1.00 1.33 0.67 0.67 1.00 1.33 1.33 0.67 0.80 1.33 1.00 1.33 1.33 0.67 0.67 0.80 1.33 0.80 1.33 144 145 102 238 63 301 70 145 143 304 82 38 144 18 68 237 71 35 101 101 19 61 14 74 C C C H O H O C C H O O C W O H O O C C W O W O -12.087 2.00 1075 A 6.91 6.04 5.23 4.66 2.93 2.78 2.51 2.27 2.25 2.22 2.11 2.01 1.94 1.85 1.75 1.73 1.67 1.64 1.58 1.39 1.34 1.32 1.17 1.14 1.10 1.10 1.05 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 S P:z P:z P:x P:z S S P:x P:y P:x P:y P:x P:y P:z P:z P:x S P:x P:z P:z P:y P:z P:y S S S S S -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -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 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 1.00 0.67 0.67 0.67 0.67 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 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 233 139 138 137 140 307 240 142 138 100 103 141 139 147 148 139 241 103 137 142 100 141 142 231 303 315 293 314 H C C C C H H C C C C C C C C C H C C C C C C H H H H H -12.036 2.00 1076 A 4.52 3.96 3.04 2.95 2.91 2.78 2.77 2.61 2.50 2.46 2.44 2.41 2.15 2.14 2.08 1.99 1.79 1.78 1.74 1.69 1.62 1.60 1.55 1.54 1.50 1.47 1.47 1.42 1.36 1.32 1.18 1.15 1.15 1.13 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 1 1 1 1 1 1 1 P:x P:x P:x P:y S S P:y P:y P:x P:x S S P:x P:y S P:y S P:z P:y P:x P:z P:y S P:x P:x S S P:x S P:y S P:z P:x P:x P:x -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -7.353 -6.581 -6.581 -5.048 -5.048 -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 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 157 110 156 160 325 225 159 155 150 87 317 227 151 109 330 151 221 154 158 155 108 156 220 160 111 329 320 153 319 111 338 149 109 154 159 C C C C H H C C C N H H C C H C H C C C C C H C C H H C H C H C C C C -12.032 2.00 1077 A 8.91 6.86 6.29 5.16 4.60 3.88 3.86 2.65 2.65 2.33 1.91 1.78 1.71 1.67 1.63 1.56 1.49 1.36 1.28 1.27 1.24 1.16 1.12 1.11 1.09 1.01 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 P:z S P:z P:z P:z P:z P:x S P:y S S P:x S S P:z P:z P:x P:x P:x S S P:y P:y S S S P:y P:x -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -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 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 0.67 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 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 133 211 132 126 131 95 127 281 125 212 287 94 216 206 112 125 129 130 131 290 209 133 95 283 292 291 131 136 C H C C C C C H C H H C H H C C C C C H H C C H H H C C -12.026 2.00 1078 A 8.25 5.12 4.82 4.73 4.68 3.81 3.52 2.96 2.95 2.82 2.39 2.37 2.35 2.02 1.57 1.49 1.36 1.05 1.04 1.03 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:z P:z P:x S P:x P:y P:x P:y P:x P:y P:x S P:y P:x S P:z S -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 366 184 182 184 183 173 392 174 183 90 175 175 89 89 375 182 184 368 90 373 H C C C C C H C C C C C C C H C C H C H -12.004 2.00 1079 A 3.83 3.50 2.26 1.85 1.75 1.65 1.57 1.55 1.51 1.46 1.46 1.43 1.42 1.36 1.21 1.21 1.20 1.12 1.11 1.06 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 P:x P:x P:x P:y P:z P:y P:y P:x P:x P:z P:z P:x P:x S P:y P:y P:z P:x 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 -5.048 -9.955 -9.955 -9.955 -6.581 -5.048 -9.955 -9.955 -9.955 -5.048 -5.048 -9.955 -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 1.00 0.67 1.33 1.33 1.33 0.67 0.67 1.33 1.33 70 38 55 73 45 68 35 21 35 142 73 34 82 240 139 45 52 29 102 103 35 63 O O O O O O O O O C O O O H C O O O C C O O -12.001 2.00 1080 A 4.49 4.02 2.76 1.77 1.71 1.71 1.49 1.46 1.40 1.34 1.30 1.27 1.19 1.11 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:z P:y P:y P:y P:x P:y P:x P:y 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 1.33 1.33 1.33 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 73 38 68 68 35 70 46 22 35 61 68 42 35 38 O O O O O O O O O O O O O O O -11.999 2.00 1081 A 3.80 3.57 2.98 2.52 2.13 2.08 2.03 1.83 1.79 1.70 1.56 1.55 1.45 1.42 1.38 1.21 1.21 1.14 1.03 1.03 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 P:y P:y P:z P:x P:x P:z P:y P:y P:y P:y P:x S P:x S P:y S P:z -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -9.955 -9.955 -5.048 -7.353 -9.955 -5.048 -9.955 -5.048 -6.581 -9.955 -6.581 -5.048 -6.581 -5.048 0.67 1.00 0.67 0.67 0.67 0.67 1.33 1.33 0.67 1.00 1.33 0.67 1.33 0.67 1.00 1.33 1.00 0.67 1.00 0.67 142 240 102 141 139 103 35 68 140 85 45 138 73 145 234 38 233 100 304 137 C H C C C C O O C N O C O C H O H C H C -11.983 2.00 1082 A 11.47 8.12 8.03 5.13 3.77 3.77 3.75 3.52 3.50 3.34 3.23 2.98 2.62 2.20 1.84 1.84 1.80 1.70 1.53 1.25 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:z S S P:z S S S P:z P:x P:x P:x S P:x P:x P:x P:z -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -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 -5.048 0.67 0.67 1.00 0.67 0.67 1.00 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 0.67 121 120 200 119 99 254 249 97 201 242 266 118 97 117 121 198 116 99 118 117 C C H C C H H C H H H C C C C H C C C C -11.974 2.00 1083 A 1.77 1.76 1.75 1.73 1.63 1.54 1.43 1.42 1.39 1.38 1.35 1.29 1.26 1.24 1.21 1.19 1.18 1.16 1.14 1.06 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 P:x P:y P:y P:x P:z P:x P:x P:z P:z P:x P:z P:y P:x P:z P:z P:z D:x2-y2 P:y P:y P:y 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 -4.382 -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 0.80 1.33 1.33 1.33 1.33 1.33 45 67 50 32 42 65 66 78 33 31 44 59 48 25 63 61 20 68 29 32 45 73 O O O O O O O O O O O O O O O O W O O O O O -11.973 2.00 1084 A 2.51 2.22 1.97 1.90 1.76 1.74 1.60 1.58 1.29 1.23 1.18 1.12 1.11 1.07 1.04 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 P:x P:x P:y P:x P:x P:x P:x P:z P:y P:z P:z P:z P:z P:y P:z P:x 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 -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 29 63 61 64 38 70 30 60 66 53 62 39 41 81 27 28 19 O O O O O O O O O O O O O O O O W -11.958 2.00 1085 A 1.94 1.56 1.52 1.37 1.33 1.33 1.31 1.31 1.29 1.25 1.22 1.08 1.06 1.06 1.04 1.01 1 1 1 1 3 3 1 1 1 1 1 1 1 1 1 3 P:y P:y P:y S D:yz D:yz S P:x P:y P:z P:z P:y P:y S P:y D:yz -5.048 -5.048 -5.048 -6.581 -4.382 -4.382 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -6.581 -9.955 -4.382 0.67 0.67 0.67 1.00 0.80 0.80 1.00 1.33 1.33 1.33 1.33 1.33 0.67 1.00 1.33 0.80 172 106 171 349 16 10 342 76 71 40 69 53 105 343 78 7 C C C H W W H O O O O O C H O W -11.955 2.00 1086 A 2.98 2.43 2.41 2.15 2.07 1.66 1.61 1.49 1.38 1.27 1.25 1.22 1.14 1.13 1.13 1.13 1.12 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 P:y P:y P:y S S P:y S P:y S S P:x P:x S D:yz P:y P:z P:x S -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -9.955 -6.581 -6.581 -7.353 -5.048 -6.581 -4.382 -5.048 -9.955 -5.048 -6.581 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.33 1.00 1.00 1.00 0.67 1.00 0.80 0.67 1.33 0.67 1.00 172 171 106 349 342 105 343 78 352 351 86 107 344 16 167 69 172 355 C C C H H C H O H H N C H W C O C H -11.947 2.00 1087 A 2.85 2.49 2.02 1.99 1.63 1.57 1.50 1.41 1.31 1.27 1.25 1.19 1.18 1.13 1.11 1.06 1.05 1.05 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 3 1 P:y P:x P:y P:z D:yz P:y P:y P:z P:x P:y P:y P:x P:y P:z P:x P:y D:yz P:x -9.955 -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 -9.955 -4.382 -9.955 1.33 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 1.33 0.80 1.33 52 49 22 46 7 69 47 50 77 74 43 23 31 37 59 48 5 55 O O O O W O O O O O O O O O O O W O -11.924 2.00 1088 A 2.32 2.10 1.83 1.82 1.81 1.59 1.55 1.55 1.54 1.38 1.38 1.38 1.30 1.28 1.19 1.19 1.15 1.14 1.09 1.08 1.04 1 1 1 1 1 1 1 1 3 1 1 1 3 1 1 1 1 1 1 3 1 P:x P:x P:z P:y P:y P:z P:x P:z D:xy P:x P:x P:y D:yz P:z P:x P:x P:x P:z P:z D:xz P:y -9.955 -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 -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 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 54 79 81 64 56 65 49 73 11 21 26 37 19 50 80 75 25 62 75 6 46 O O O O O O O O W O O O W O O O O O O W O -11.921 2.00 1089 A 1.73 1.58 1.57 1.47 1.42 1.40 1.36 1.27 1.27 1.24 1.23 1.21 1.17 1.12 1.09 1.07 1.06 1.05 1.05 1.04 1.03 1.01 1 1 1 1 1 1 1 1 3 3 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:x P:z P:z P:z P:z D:z2 D:z2 P:z P:y P:y P:z P:y P:y P:x P:z P:z P:y P:z S -9.955 -9.955 -5.048 -9.955 -5.048 -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 -6.581 1.33 1.33 0.67 1.33 0.67 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 1.00 25 60 102 33 143 31 51 64 8 18 35 59 30 46 35 26 77 80 39 54 38 305 O O C O C O O O W W O O O O O O O O O O O H -11.906 2.00 1090 A 6.57 3.93 3.74 3.27 2.36 2.36 2.32 2.16 1.94 1.51 1.48 1.48 1.28 1.24 1.21 1.16 1.16 1.11 1.01 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 S S P:y P:z P:z P:y P:z P:x P:z P:z P:z S P:z P:x -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -7.353 0.67 0.67 0.67 1.00 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 1.00 102 143 145 305 294 238 301 148 101 144 101 146 144 142 148 103 296 147 85 C C C H H H H C C C C C C C C C H C N -11.896 2.00 1091 A 11.15 7.61 6.34 5.72 5.71 4.98 3.59 3.41 3.14 2.65 2.41 2.27 1.89 1.80 1.79 1.62 1.46 1.46 1.32 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 S P:z P:y S S S S S P:x P:x P:y P:x S P:x P:x S P:z P:x -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -7.353 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 121 120 250 97 97 202 267 200 201 249 119 121 99 84 254 99 97 260 122 124 C C H C C H H H H H C C C N H C C H C C -11.890 2.00 1092 A 3.34 2.54 2.26 2.00 1.98 1.98 1.79 1.69 1.61 1.59 1.54 1.53 1.53 1.37 1.32 1.14 1.14 1.14 1.11 1.02 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 S P:x P:y P:z S P:x S P:z P:x S P:z P:z P:z P:x P:y P:y P:x -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -7.353 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -7.353 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 376 90 91 395 177 175 83 373 178 392 184 183 367 91 182 176 102 178 174 83 H C C H C C N H C H C C H C C C C C C N -11.870 2.00 1093 A 9.83 7.94 6.10 5.01 4.66 3.64 3.41 2.81 2.68 2.38 2.32 2.16 2.04 1.95 1.92 1.86 1.65 1.61 1.60 1.60 1.56 1.32 1.28 1.24 1.11 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 1 1 1 1 P:z P:z P:z S P:x S P:z S P:z P:x P:y P:z S S S S P:z P:y P:z P:y P:x P:x S P:y P:z S P:x -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 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 0.67 1.00 0.67 0.67 1.00 0.67 136 134 135 271 96 270 96 277 112 127 135 126 216 283 272 214 88 130 94 128 129 125 275 127 130 206 130 C C C H C H C H C C C C H H H H N C C C C C H C C H C -11.830 2.00 1094 A 2.80 2.76 2.69 2.56 2.53 2.42 2.41 2.31 2.18 2.12 2.06 1.92 1.78 1.65 1.41 1.39 1.32 1.23 1.21 1.11 1.08 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 P:y P:y P:x P:x P:y P:x P:z P:x P:x P:x P:z P:z P:x P:x P:y P:x P:y P:x P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 75 47 74 49 77 52 54 46 82 79 55 80 51 21 80 82 51 56 57 65 74 79 56 O O O O O O O O O O O O O O O O O O O O O O O -11.811 2.00 1095 A 3.70 3.26 3.07 2.72 2.46 2.12 2.09 1.94 1.83 1.82 1.82 1.70 1.69 1.60 1.57 1.50 1.47 1.47 1.45 1.41 1.39 1.32 1.27 1.24 1.18 1.17 1.15 1.10 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 P:x P:x P:x P:x P:x P:y S P:z P:y P:y P:y P:x P:x P:y S S S P:z S P:y P:z S S S P:y P:x P:z P:x P:z -5.048 -9.955 -9.955 -5.048 -5.048 -5.048 -6.581 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -6.581 -6.581 -6.581 -9.955 -6.581 -9.955 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -9.955 0.67 1.33 1.33 0.67 0.67 0.67 1.00 1.33 1.33 0.67 1.33 1.33 1.33 1.33 1.00 1.00 1.00 1.33 1.00 1.33 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.33 166 73 45 107 165 172 194 68 68 106 35 66 32 50 355 341 352 35 342 61 106 348 349 196 171 105 172 164 27 C O O C C C H O O C O O O O H H H O H O C H H H C C C C O -11.806 2.00 1096 A 8.58 8.01 4.38 4.19 2.82 2.36 1.99 1.95 1.80 1.65 1.62 1.54 1.47 1.44 1.27 1.16 1.14 1.12 1.05 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 P:x P:x P:x P:x P:y 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: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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 70 38 63 29 73 68 45 32 53 45 27 35 81 66 70 73 35 38 66 48 61 O O O O O O O O O O O O O O O O O O O O O -11.797 2.00 1097 A 3.73 2.91 2.74 2.51 2.40 2.37 2.11 1.96 1.78 1.69 1.67 1.64 1.54 1.51 1.49 1.45 1.45 1.41 1.40 1.38 1.38 1.37 1.37 1.22 1.14 1.08 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 1 1 P:x P:x P:x P:y P:x P:x P:y S S P:y P:x P:z S P:y P:z P:y S S P:x P:z P:z S S S P:z P:x P:y P:x -5.048 -9.955 -9.955 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -9.955 -9.955 -9.955 -6.581 -5.048 -5.048 -9.955 -6.581 -6.581 -9.955 -9.955 -9.955 -6.581 -6.581 -6.581 -5.048 -5.048 -9.955 -5.048 0.67 1.33 1.33 0.67 0.67 0.67 0.67 1.00 1.00 1.33 1.33 1.33 1.00 0.67 0.67 1.33 1.00 1.00 1.33 1.33 1.33 1.00 1.00 1.00 0.67 0.67 1.33 0.67 166 45 73 172 107 165 106 194 342 35 32 68 349 171 106 68 196 341 66 35 78 355 348 352 172 164 61 105 C O O C C C C H H O O O H C C O H H O O O H H H C C O C -11.782 2.00 1098 A 12.99 10.97 6.77 6.06 5.89 5.84 4.62 2.93 2.81 2.25 2.05 2.01 1.81 1.67 1.59 1.44 1.29 1.19 1.09 1.05 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 S S S P:z S P:y S P:x P:y P:y P:z S P:z S P:y S -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -7.353 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 133 94 132 210 279 209 278 94 291 88 290 136 112 131 112 283 133 288 128 271 C C C H H H H C H N H C C C C H C H C H -11.744 2.00 1099 A 10.49 10.35 5.22 5.17 4.37 3.81 3.43 3.32 2.24 1.99 1.94 1.69 1.67 1.35 1.28 1.27 1.21 1.15 1.05 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 S S S P:x S S P:z P:z P:y S P:x S P:z P:x 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 -5.048 -6.581 -5.048 -6.581 -7.353 -5.048 -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 0.67 1.00 0.67 1.00 1.00 0.67 0.67 110 157 156 224 328 329 226 111 330 218 149 155 151 325 150 340 87 109 149 C C C H H H H C H H C C C H C H N C C -11.722 2.00 1100 A 2.93 2.05 1.81 1.76 1.68 1.65 1.62 1.53 1.49 1.48 1.45 1.35 1.32 1.29 1.27 1.25 1.22 1.21 1.21 1.10 1.10 1.10 1.07 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 3 1 1 1 P:x P:z P:y P:x P:x P:y P:x P:z P:x P:z P:x P:y P:x P:x P:x P:y P:y P:z D:xy P:x D:z2 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 -4.382 -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 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 41 72 81 29 63 43 48 68 38 53 76 35 39 50 78 34 37 80 5 70 11 27 61 76 O O O O O O O O O O O O O O O O O O W O W O O O -11.717 2.00 1101 A 2.68 1.67 1.64 1.61 1.58 1.47 1.37 1.29 1.27 1.25 1.23 1.22 1.22 1.18 1.17 1.17 1.15 1.14 1.12 1.11 1.10 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 P:x P:z P:y P:y P:z P:z P:x P:z P:y P:y P:x P:x P:z P:x P:z P:y P:x P:y D:z2 P:x P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -5.048 -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 0.67 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 42 35 68 71 70 40 81 110 50 27 53 66 157 32 61 38 48 73 15 76 78 36 O O O O O O O C O O O O C O O O O O W O O O -11.709 2.00 1102 A 8.08 6.74 6.26 4.54 4.42 3.29 3.01 2.94 2.85 2.79 2.48 2.25 2.02 1.91 1.73 1.69 1.65 1.57 1.41 1.33 1.30 1.22 1.17 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 P:x S P:x P:x P:x S P:x S P:z P:z P:y P:x S S P:z S P:z P:y P:z P:x S S S S -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -7.353 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -7.353 -5.048 -6.581 -6.581 -6.581 -6.581 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 118 244 117 124 116 205 123 264 115 99 118 84 203 243 121 242 114 124 84 115 253 252 199 251 C H C C C H C H C C C N H H C H C C N C H H H H -11.702 2.00 1103 A 7.05 5.48 5.43 4.66 4.38 4.17 3.71 3.08 2.96 2.88 2.76 2.59 2.19 1.95 1.86 1.84 1.79 1.78 1.73 1.62 1.54 1.54 1.44 1.43 1.41 1.34 1.24 1.14 1 1 1 1 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 P:y S P:y P:y S P:x P:y P:x S P:x S P:x P:x S P:z S P:y P:z P:x P:z P:z S P:z S S -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -7.353 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 223 108 154 154 221 153 111 331 153 152 154 228 152 227 151 149 326 150 327 151 87 109 153 152 333 151 323 338 H C C C H C C H C C C H C H C C H C H C N C C C H C H H -11.698 2.00 1104 A 11.68 8.73 8.48 4.40 4.20 3.85 3.67 3.60 3.34 3.27 2.96 2.76 1.93 1.92 1.52 1.34 1.34 1.19 1.03 1.00 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 S S S P:z P:z P:z P:x P:x P:y S P:y P:y P:y S P:z S P:x -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -7.353 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 163 193 162 343 353 192 172 86 105 161 171 161 358 163 105 172 185 170 364 164 C H C H H H C N C C C C H C C C H C H C -11.678 2.00 1105 A 5.95 5.66 4.97 4.73 4.34 4.25 3.19 2.79 2.77 2.73 2.64 2.63 2.61 2.47 2.21 2.18 1.97 1.93 1.75 1.74 1.60 1.49 1.40 1.37 1.27 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 P:y S S P:y P:y P:z S P:x P:y P:z P:z P:z P:z P:z S P:x P:y S P:z S S P:z S S P:z S -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -7.353 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 0.67 1.00 1.00 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 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 180 400 398 181 179 181 377 181 91 83 92 184 178 177 384 92 90 396 179 379 378 183 367 391 180 372 C H H C C C H C C N C C C C H C C H C H H C H H C H -11.643 2.00 1106 A 2.02 1.90 1.83 1.74 1.74 1.71 1.66 1.66 1.59 1.50 1.33 1.32 1.31 1.28 1.25 1.14 1.08 1.07 1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 3 1 1 1 P:x P:x P:y P:y P:x P:z P:z P:z P:x P:z P:x P:z D:xy P:x P:y P:x D:xz 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 -4.382 -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 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 34 39 35 81 42 53 68 73 30 82 38 46 11 70 45 64 20 48 49 76 O O O O O O O O O O O O W O O O W O O O -11.636 2.00 1107 A 1.75 1.55 1.44 1.37 1.28 1.27 1.23 1.19 1.15 1.15 1.13 1.13 1.11 1.08 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 P:y P:x P:z P:y P:z P:z P:x P:z P:z P:x P:x P:x P:x P:y P:x 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 -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 0.80 50 36 80 68 35 38 81 51 78 31 48 53 44 42 41 6 O O O O O O O O O O O O O O O W -11.625 2.00 1108 A 5.15 4.45 3.51 3.35 3.30 3.27 3.12 3.00 3.00 2.79 2.64 2.45 2.37 2.22 2.15 1.83 1.75 1.58 1.40 1.36 1.34 1.29 1.20 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 S P:y P:z P:x P:z P:x S P:y S S P:z P:x P:x P:z P:x P:x P:z S P:z S P:y S S P:z -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -7.353 -5.048 -5.048 -6.581 -7.353 -6.581 -5.048 -6.581 -6.581 -5.048 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 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 0.67 196 166 169 172 107 166 341 165 188 354 171 170 164 106 86 165 163 191 86 187 168 346 195 172 H C C C C C H C H H C C C C N C C H N H C H H C -11.612 2.00 1109 A 3.01 2.84 2.81 2.42 2.07 2.07 1.99 1.93 1.89 1.75 1.75 1.51 1.50 1.49 1.48 1.46 1.38 1.20 1.13 1.12 1.12 1.11 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 1 1 1 3 P:z P:z P:z P:z P:z P:y P:y P:z P:z P:y P:y P:z P:y P:y P:y P:y D:yz D:yz D:yz P:z P:z P:y 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 -4.382 -4.382 -4.382 -9.955 -9.955 -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 0.80 0.80 0.80 1.33 1.33 1.33 0.80 43 71 69 37 81 40 72 40 72 69 43 50 78 37 71 53 16 5 19 76 48 48 10 O O O O O O O O O O O O O O O O W W W O O O W -11.602 2.00 1110 A 2.36 2.32 2.31 2.26 1.88 1.74 1.73 1.72 1.68 1.64 1.54 1.47 1.44 1.40 1.40 1.36 1.33 1.31 1.31 1.24 1.23 1.19 1.17 1.15 1.13 1.11 1.09 1.08 1.08 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:z P:x P:x P:x P:y P:y P:x P:x P:z P:y P:z P:y P:x P:y P:x P:z D:xy D:x2-y2 P:x P:z P:x P:x P:z P:x P:y 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 -4.382 -4.382 -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 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 74 46 75 47 77 51 50 80 31 78 33 30 54 65 64 53 26 82 79 7 19 81 52 28 59 49 52 76 48 67 O O O O O O O O O O O O O O O O O O O W W O O O O O O O O O -11.584 2.00 1111 A 9.57 7.45 5.05 3.20 3.06 2.85 2.57 2.27 2.06 2.02 1.94 1.92 1.89 1.84 1.67 1.54 1.51 1.47 1.44 1.31 1.29 1.27 1.26 1.24 1.23 1.17 1.09 1.09 1.08 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 P:z S P:z P:z S P:x P:x S P:y P:y P:x P:x P:x P:z S P:y S S P:y P:z P:y S S P:x P:x P:y S S P:x P:z -5.048 -6.581 -5.048 -7.353 -6.581 -5.048 -7.353 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -7.353 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 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 0.67 1.00 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 0.67 0.67 148 293 147 85 300 142 85 306 139 101 101 103 139 146 239 85 233 297 138 103 140 302 236 141 144 145 295 312 140 100 C H C N H C N H C C C C C C H N H H C C C H H C C C H H C C -11.560 2.00 1112 A 7.48 6.11 4.19 3.85 3.15 2.91 2.72 2.47 2.43 2.42 2.24 2.19 2.11 2.10 2.08 2.01 1.84 1.77 1.76 1.55 1.49 1.45 1.43 1.37 1.27 1.27 1.25 1.24 1.21 1.12 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:z S P:z P:y P:y P:z S P:x P:z P:x P:x P:y S S P:z S P:z S S P:y S P:y P:z P:z S S P:x P:x P:z S S -5.048 -6.581 -5.048 -5.048 -7.353 -7.353 -6.581 -5.048 -5.048 -5.048 -7.353 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 151 228 150 154 87 87 223 108 160 157 87 153 226 326 149 225 159 324 229 151 339 109 111 157 334 319 156 155 110 336 227 C H C C N N H C C C N C H H C H C H H C H C C C H H C C C H H -11.555 2.00 1113 A 8.30 4.90 4.81 4.43 4.25 3.57 3.30 2.56 2.33 2.20 2.11 2.08 1.80 1.80 1.77 1.75 1.39 1.27 1.24 1.11 1.07 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 2 1 1 1 P:z P:y P:z S P:z S P:y P:y P:y S S P:x P:z P:y P:y P:y S S P:y S P:y S S P:x -5.048 -7.353 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 5.519 -6.581 -6.581 -5.048 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.00 1.00 1.00 0.67 178 83 176 396 177 399 173 181 175 395 398 181 181 180 174 92 382 397 91 381 92 394 380 174 C N C H C H C C C H H C C C C C H H C H C H H C -11.534 2.00 1114 A 9.62 9.01 6.99 6.78 4.42 4.01 3.50 3.43 3.17 3.02 3.00 2.64 2.37 2.19 2.11 2.06 1.83 1.77 1.61 1.51 1.38 1.35 1.26 1.23 1.16 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:z S P:z P:x S P:z P:x P:y P:y S P:x S P:y P:z S P:x P:y P:y P:x S P:z S P:x S P:y -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 5.519 -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 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.00 1.00 0.67 1.00 0.67 113 246 93 114 247 115 93 119 121 263 120 202 115 119 258 97 114 113 115 248 113 265 121 257 120 C H C C H C C C C H C H C C H C C C C H C H C H C -11.490 2.00 1115 A 6.85 5.51 4.02 2.45 2.37 2.28 2.24 2.11 1.90 1.83 1.60 1.31 1.26 1.26 1.25 1.16 1.16 1.13 1.13 1.10 1.05 1.04 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 3 P:z P:z P:x P:y P:x P:y P:y P:y P:y P:y P:x P:y P:y P:x P:x P:x P:x P:y P:z D:z2 P:x P:x P:x 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 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -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 0.80 1.33 1.33 1.33 0.80 78 53 48 46 77 81 75 50 54 76 79 80 39 78 51 54 76 41 48 10 53 49 52 16 O O O O O O O O O O O O O O O O O O O W O O O W -11.487 2.00 1116 A 3.96 3.10 2.85 2.76 2.71 2.50 2.27 2.16 2.10 1.91 1.86 1.76 1.69 1.67 1.65 1.64 1.61 1.58 1.48 1.48 1.43 1.36 1.33 1.32 1.27 1.19 1.15 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:z P:z P:y P:z P:z P:y P:z P:y P:x P:y P:y P:x P:z P:z P:z P:x P:z P:y P:x P:y P:z P:z P:y 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 -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 81 53 62 48 28 34 44 76 41 34 26 65 30 58 25 31 64 24 47 59 33 60 79 49 41 44 60 67 39 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 -11.485 2.00 1117 A 9.07 7.49 7.04 6.90 4.78 4.10 3.74 3.35 3.13 2.97 2.38 2.30 2.20 2.16 1.91 1.60 1.53 1.40 1.36 1.31 1.27 1.27 1.12 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 S S P:z P:z P:z P:y P:z S S P:z P:y P:y S S P:x S P:z P:z P:y P:x S S P:x -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 -5.048 -6.581 -7.353 -5.048 -7.353 -5.048 -6.581 -6.581 -7.353 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 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 96 276 270 136 135 95 136 130 216 281 126 134 125 271 287 134 274 88 125 88 127 275 273 88 C H H C C C C C H H C C C H H C H N C N C H H N -11.481 2.00 1118 A 5.44 3.21 2.95 2.42 2.34 2.18 2.08 1.98 1.70 1.65 1.63 1.62 1.60 1.55 1.46 1.45 1.31 1.28 1.25 1.24 1.14 1.11 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 P:y P:z P:z P:z P:z P:z P:x P:z P:x P:z P:x P:z P:x P:y P:y P:x P:x P:z P:y P:y P:z 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 -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 50 76 74 33 42 39 81 36 25 60 28 82 51 67 36 82 59 52 30 24 31 26 42 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 -11.418 2.00 1119 A 5.12 4.93 4.61 3.75 3.47 3.29 3.18 3.06 2.75 2.73 2.56 2.52 2.50 2.45 2.44 2.19 1.97 1.88 1.86 1.68 1.54 1.34 1.34 1.31 1.27 1.25 1.15 1.13 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 1 1 S S P:y P:y P:x P:y S P:x P:z P:y P:z S S P:x S P:z P:x S P:y P:y P:x S P:x P:x S P:x P:z P:y P:y S -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -7.353 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 222 229 154 152 151 108 225 157 151 160 111 326 331 149 319 149 111 332 111 87 154 322 108 156 337 155 108 157 159 227 H H C C C C H C C C C H H C H C C H C N C H C C H C C C C H -11.388 2.00 1120 A 7.94 7.25 6.82 5.95 5.51 4.60 4.38 2.49 2.22 1.97 1.87 1.67 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:y P:y P:y S P:y S S P:z S P:z P:y P:x P:y S -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 5.519 -6.581 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.00 1.00 99 118 116 243 113 248 253 117 261 93 115 113 116 265 C C C H C H H C H C C C C H -11.386 2.00 1121 A 3.40 3.25 2.61 2.38 2.36 2.23 1.93 1.79 1.70 1.69 1.62 1.49 1.47 1.45 1.45 1.40 1.37 1.34 1.28 1.24 1.13 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 3 3 1 1 1 P:x P:x P:y P:y P:y P:y S P:y P:x P:z P:x S P:x S P:y P:z P:z P:x P:y P:x D:xy D:xz P:y P:z P:z -9.955 -9.955 -5.048 -9.955 -5.048 -5.048 -6.581 -5.048 -9.955 -9.955 -9.955 -6.581 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 1.33 1.33 0.67 1.33 0.67 0.67 1.00 0.67 1.33 1.33 1.33 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 40 71 99 82 118 116 243 113 27 54 47 248 49 253 72 77 59 75 74 61 4 3 49 71 33 O O C O C C H C O O O H O H O O O O O O W W O O O -11.385 2.00 1122 A 3.44 3.43 3.21 2.90 2.82 2.62 2.57 2.52 2.45 2.22 2.21 2.12 1.97 1.79 1.68 1.66 1.66 1.63 1.52 1.40 1.32 1.28 1.23 1.22 1.20 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 3 3 1 1 P:x P:x P:y P:y P:x P:x P:z P:x P:z P:y P:x P:z P:z P:y P:z P:y P:z P:x P:y D:yz P:y P:x D:yz D:yz 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 -4.382 -9.955 -9.955 -4.382 -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 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 0.80 1.33 1.33 52 80 37 69 51 72 69 79 46 47 43 37 75 29 64 74 31 71 65 9 30 40 8 18 51 32 O O O O O O O O O O O O O O O O O O O W O O W W O O -11.377 2.00 1123 A 12.45 10.25 9.56 9.11 7.27 4.02 3.72 3.30 2.87 2.31 2.20 2.18 2.06 1.87 1.59 1.50 1.45 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 P:y P:y S P:y S P:z P:x S P:z S P:x P:x P:z P:y P:z P:z P:y -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 5.519 -5.048 -5.048 5.519 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.00 0.67 0.67 0.00 107 164 195 166 354 165 170 360 169 188 166 172 171 107 106 107 164 C C H C H C C H C H C C C C C C C -11.374 2.00 1124 A 4.79 4.66 4.18 4.09 3.66 3.62 3.08 3.02 2.56 2.46 2.39 2.38 2.32 2.26 2.24 2.23 2.20 2.14 1.86 1.70 1.20 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 P:x P:x P:x P:x P:y P:y P:z P:z P:z P:z P:y P:y P:y P:y P:y P:y P:z P:z P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 71 40 43 72 37 69 31 64 37 69 28 60 72 65 30 43 62 26 33 59 67 25 60 O O O O O O O O O O O O O O O O O O O O O O O -11.350 2.00 1125 A 5.04 4.85 4.23 4.06 3.91 3.45 3.43 3.13 3.09 2.90 2.78 2.76 2.73 2.57 2.56 2.48 2.45 2.16 1.88 1.84 1.68 1.60 1.57 1.35 1.34 1.34 1.27 1.19 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 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:z P:z P:y S P:y P:x P:z S P:z P:x S S P:x S S P:z P:z S P:y S P:y S S S P:x S P:x S -5.048 -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 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -7.353 -6.581 0.67 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 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 135 134 127 131 133 96 276 136 94 132 269 126 131 274 209 133 284 211 96 136 285 95 214 134 279 281 275 125 206 88 212 C C C C C C H C C C H C C H H C H H C C H C H C H H H C H N H -11.311 2.00 1126 A 1.88 1.87 1.82 1.72 1.66 1.63 1.57 1.52 1.46 1.41 1.38 1.38 1.32 1.29 1.26 1.25 1.23 1.20 1.17 1.12 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 P:y P:y P:z P:z P:x P:x P:z P:y P:y P:x P:y P:z P:x P:x P:z P:z P:x P:x P:z P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 75 78 53 25 67 47 65 81 69 30 64 51 48 42 74 59 33 31 71 49 46 O O O O O O O O O O O O O O O O O O O O O O -11.293 2.00 1127 A 5.90 5.84 5.20 4.05 3.44 2.77 2.43 2.24 1.71 1.35 1.31 1.22 1.19 1.18 1.11 1.10 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x P:x S P:x P:x P:z S P:z P:z P:x S P:y P:x P:z P:y P:y -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -9.955 -6.581 -5.048 -5.048 -9.955 -5.048 -5.048 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.33 1.00 0.67 0.67 1.33 0.67 0.67 295 101 148 300 146 147 146 299 148 101 54 313 147 92 46 146 100 H C C H C C C H C C O H C C O C C -11.284 2.00 1128 A 9.17 7.04 4.92 4.30 4.26 4.03 2.57 2.28 1.72 1.58 1.53 1.49 1.40 1.35 1.32 1.29 1.26 1.15 1.06 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:x P:x S S S P:x S P:x P:z P:x P:z P:z S P:z P:y S -5.048 -6.581 -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 0.67 1.00 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 1.00 0.67 0.67 1.00 92 379 179 180 181 399 385 381 173 295 101 179 148 181 178 396 92 173 300 C H C C C H H H C H C C C C C H C C H -11.275 2.00 1129 A 8.12 7.88 7.43 7.40 6.73 5.22 4.81 4.31 4.07 3.15 3.11 1.82 1.59 1.33 1.30 1.18 1.14 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S P:y P:y P:y P:x P:x S P:y P:z P:z S S P:x P:x P:y S -6.581 -5.048 -6.581 -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 -5.048 -6.581 1.00 0.67 1.00 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 0.67 1.00 353 161 191 105 163 162 105 163 359 161 162 172 342 347 170 166 171 190 H C H C C C C C H C C C H H C C C H -11.272 2.00 1130 A 7.58 6.23 5.48 4.82 3.74 3.70 3.43 3.24 3.09 2.85 2.78 2.75 2.54 2.33 2.16 2.00 1.91 1.76 1.51 1.49 1.42 1.32 1.16 1.10 1.09 1.09 1.06 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 S P:z P:y P:z S S P:x S S P:x P:x P:z P:x P:y P:x P:x P:y P:y S S S P:y S P:x P:y P:z P:z S P:z -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -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 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 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 0.67 0.67 0.67 0.67 1.00 0.67 213 127 95 125 215 289 136 269 280 134 130 95 128 130 96 126 112 127 287 217 276 128 211 125 125 128 130 214 133 H C C C H H C H H C C C C C C C C C H H H C H C C C C H C -11.265 2.00 1131 A 3.90 3.68 3.48 3.07 2.43 2.39 2.24 1.93 1.60 1.59 1.45 1.34 1.17 1.11 1.06 1.05 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:x P:y P:x P:x P:x P:x P:y P:y S P:x P:y P:x P:x P:x P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -6.581 -5.048 -9.955 -5.048 -9.955 -5.048 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.00 0.67 1.33 0.67 1.33 0.67 1.33 54 46 82 51 82 77 49 79 92 74 46 379 179 54 180 76 181 77 O O O O O O O O C O O H C O C O C O -11.257 2.00 1132 A 2.85 2.44 2.37 2.25 1.83 1.63 1.62 1.58 1.51 1.49 1.45 1.42 1.40 1.39 1.34 1.33 1.33 1.16 1.16 1.13 1.12 1.06 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 3 1 1 1 1 3 P:x P:x P:y P:z P:x P:x S P:x P:x P:z P:y S P:x P:z P:y P:x P:y P:x P:x D:xy S P:z P:x P:x D:xy -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -6.581 -5.048 -9.955 -9.955 -5.048 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -6.581 -9.955 -5.048 -9.955 -4.382 1.33 1.33 1.33 1.33 1.33 0.67 1.00 0.67 1.33 1.33 0.67 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.00 1.33 0.67 1.33 0.80 75 47 52 51 46 108 326 154 74 77 152 222 61 80 74 27 79 52 80 13 229 75 151 70 4 O O O O O C H C O O C H O O O O O O O W H O C O W -11.256 2.00 1133 A 4.05 2.86 2.85 2.81 2.60 2.60 2.55 2.52 1.97 1.82 1.72 1.56 1.30 1.28 1.26 1.25 1.18 1.15 1.10 1.05 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:x P:y S P:z S P:x P:y P:z S P:z P:y P:y P:y P:y P:x P:x -9.955 -5.048 -6.581 -5.048 -9.955 -5.048 -6.581 -9.955 -6.581 -5.048 -9.955 -5.048 -6.581 -5.048 -5.048 -9.955 -9.955 -5.048 -5.048 -5.048 1.33 0.67 1.00 0.67 1.33 0.67 1.00 1.33 1.00 0.67 1.33 0.67 1.00 0.67 0.67 1.33 1.33 0.67 0.67 0.67 52 108 326 154 80 152 222 75 229 151 75 149 331 153 108 47 52 150 153 155 O C H C O C H O H C O C H C C O O C C C -11.250 2.00 1134 A 3.59 3.02 2.96 2.92 2.61 2.37 2.21 2.18 1.99 1.98 1.75 1.74 1.68 1.52 1.48 1.48 1.20 1.14 1.10 1.07 1.04 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 1 3 1 1 1 1 1 1 P:x P:x P:x P:y P:z P:y P:x P:x P:y P:y P:y P:z P:z D:x2-y2 D:x2-y2 P:x D:x2-y2 P:z P:x P:x P:x S 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 -4.382 -4.382 -9.955 -4.382 -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 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33 1.33 0.67 1.00 1.33 49 80 51 74 46 82 52 79 54 47 46 54 82 11 9 77 20 32 27 38 154 326 32 O O O O O O O O O O O O O W W O W O O O C H O -11.235 2.00 1135 A 6.13 4.63 3.86 3.38 2.67 2.42 2.38 2.35 2.21 2.16 1.82 1.66 1.65 1.36 1.06 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:y P:z P:y P:x P:x P:x P:x P:x P:x P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 74 46 48 47 74 46 71 51 80 40 47 76 76 22 47 48 72 O O O O O O O O O O O O O O O O O -11.229 2.00 1136 A 5.63 5.21 3.90 3.88 3.35 2.40 2.20 2.02 1.95 1.90 1.82 1.61 1.54 1.30 1.27 1.20 1.13 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 3 P:x P:y P:x P:z P:y P:y P:z P:x P:x P:x P:y P:z P:x P:x P:z P:z P:z P:x P:y D:x2-y2 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 54 82 82 53 54 81 54 51 52 49 21 23 40 77 46 55 75 71 50 11 O O O O O O O O O O O O O O O O O O O W -11.220 2.00 1137 A 4.16 3.84 3.82 2.26 2.25 2.16 2.12 1.92 1.59 1.46 1.30 1.30 1.26 1.22 1.17 1.16 1.12 1.12 1.09 1.07 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 P:x P:x P:x P:y P:z P:y P:z P:x P:z P:y P:z P:y P:y P:z P:z P:y P:y P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 80 72 43 37 69 52 77 52 64 60 71 28 43 26 78 40 50 62 69 72 75 74 49 O O O O O O O O O O O O O O O O O O O O O O O -11.212 2.00 1138 A 5.05 4.67 3.20 3.12 2.96 2.83 2.43 2.07 1.98 1.97 1.90 1.89 1.85 1.54 1.47 1.35 1.16 1.15 1.13 1.09 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 P:y P:x P:z P:x P:x P:y P:x P:z P:y P:x P:y P:y P:x P:z P:y P:z P:y P:y P:x D:x2-y2 P:z 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 -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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 47 79 75 77 49 75 51 47 80 71 65 69 40 31 52 37 74 37 82 18 22 25 O O O O O O O O O O O O O O O O O O O W O O -11.195 2.00 1139 A 11.21 9.59 6.74 5.96 5.51 4.47 4.12 3.46 3.19 3.10 2.56 1.99 1.74 1.48 1.40 1.37 1.29 1.19 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:z S S P:x P:z P:x P:x S P:y S P:y P:z S S P:z S S -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -7.353 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -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 0.67 1.00 1.00 0.67 1.00 1.00 93 264 115 245 246 115 114 118 84 244 97 250 93 121 256 263 99 200 253 C H C H H C C C N H C H C C H H C H H -11.193 2.00 1140 A 3.89 3.25 3.15 2.50 2.38 2.21 2.18 2.07 1.99 1.96 1.81 1.76 1.74 1.74 1.59 1.57 1.48 1.47 1.44 1.14 1.12 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:x P:x P:x P:x P:y P:x P:z P:y P:z P:y P:y P:x P:y P:x P:x P:x P:z P:x P:x P:x P:x 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 41 44 38 36 70 36 35 34 42 34 73 68 77 42 45 35 49 78 29 63 82 68 73 O O O O O O O O O O O O O O O O O O O O O O O O -11.182 2.00 1141 A 3.81 3.09 2.83 2.70 2.38 2.15 1.86 1.83 1.70 1.69 1.65 1.55 1.35 1.32 1.32 1.32 1.31 1.22 1.21 1.16 1.09 1.08 1.07 1 1 1 1 1 1 1 1 3 3 1 1 3 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:z P:x P:y P:y P:z D:z2 D:z2 P:z P:z D:z2 P:z P:y P:z P:z P:z P:z P:z P:x P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 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 46 75 74 47 79 47 81 74 3 13 65 80 4 77 50 69 37 75 53 82 52 31 79 O O O O O O O O W W O O W O O O O O O O O O O -11.162 2.00 1142 A 3.65 3.30 2.86 2.85 2.79 2.73 2.53 2.28 2.18 2.15 1.94 1.86 1.74 1.71 1.68 1.50 1.48 1.39 1.38 1.35 1.31 1.20 1.16 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 1 P:z P:z P:y P:y P:z P:z P:z P:y P:y P:z P:y P:z P:x P:z P:y P:y P:y P:z P:z D:xy D:xz D:xz D:z2 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 -4.382 -4.382 -4.382 -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 0.80 0.80 0.80 1.33 79 52 49 51 51 77 49 80 71 82 82 54 59 40 54 43 77 80 72 8 17 6 15 33 O O O O O O O O O O O O O O O O O O O W W W W O -11.158 2.00 1143 A 6.26 3.96 3.44 3.30 3.29 3.03 2.55 2.30 2.26 2.13 2.03 1.97 1.86 1.83 1.69 1.51 1.46 1.37 1.34 1.27 1.16 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:x P:z P:y P:x P:x P:y P:x P:z P:y P:y P:x P:z P:z P:z P:z P:x P:x P:y P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 79 75 50 77 49 52 51 78 47 74 48 54 77 51 48 82 80 80 21 47 81 76 O O O O O O O O O O O O O O O O O O O O O O -11.145 2.00 1144 A 5.09 4.56 4.42 4.11 4.09 3.75 3.18 2.91 2.70 2.47 2.44 2.22 2.19 1.33 1.26 1.06 1.06 1.04 1.01 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:y P:y P:z P:z P:x P:z P:x P:y P:y P:x P:y P:z P:z P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 76 79 51 75 74 75 74 48 47 80 52 47 52 46 53 79 80 56 56 O O O O O O O O O O O O O O O O O O O -11.142 2.00 1145 A 5.95 4.83 4.56 4.15 3.12 3.07 2.44 1.91 1.70 1.62 1.56 1.54 1.40 1.40 1.38 1.31 1.21 1.20 1.09 1.05 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:y P:y P:x P:x P:x P:y P:y P:x P:y P:x P:z P:z P:z P:x 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 49 77 82 82 81 54 80 81 47 50 52 54 51 23 54 74 53 53 52 80 O O O O O O O O O O O O O O O O O O O O -11.132 2.00 1146 A 5.87 5.71 4.04 4.04 3.92 3.47 3.07 2.67 2.62 2.54 2.45 2.42 2.37 2.30 2.25 1.74 1.63 1.61 1.54 1.52 1.51 1.40 1.30 1.25 1.20 1.20 1.16 1.06 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 1 P:z S P:z P:x S P:z S P:y P:x P:z S P:x P:z P:z P:x P:x S P:y S P:z P:y S P:y P:y S S P:x S S P:z -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 124 204 93 120 263 122 260 124 121 115 205 115 119 113 98 97 262 119 201 121 99 250 123 114 258 257 119 246 202 116 C H C C H C H C C C H C C C C C H C H C C H C C H H C H H C -11.116 2.00 1147 A 4.86 4.41 4.12 3.26 2.64 2.37 1.93 1.68 1.66 1.62 1.53 1.50 1.38 1.13 1.10 1.09 1.09 1.09 1.06 1.04 1.01 1.01 1 1 1 1 1 1 1 1 1 3 1 1 1 1 3 3 1 3 3 1 1 1 P:z P:z P:y P:z P:y P:x P:x P:z P:x D:xz P:y P:y P:x P:x D:x2-y2 D:xy P:z D:yz D:z2 P:x P:x P:z -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 -4.382 -4.382 -9.955 -4.382 -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 1.33 1.33 0.80 0.80 1.33 0.80 0.80 1.33 1.33 1.33 53 48 76 81 81 50 54 76 53 10 53 48 42 74 5 7 67 19 5 79 36 25 O O O O O O O O O W O O O O W W O W W O O O -11.104 2.00 1148 A 6.31 5.20 4.96 3.68 3.44 3.21 3.18 2.70 2.38 2.14 1.62 1.46 1.27 1.21 1.17 1.02 1 1 1 1 1 1 3 1 1 3 1 3 1 1 1 3 P:z P:z P:y P:y P:y P:y D:yz P:z P:z D:yz P:x D:yz P:z P:z P:y D:z2 -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 -4.382 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 0.80 50 78 78 48 53 50 16 76 81 7 41 10 65 30 64 7 O O O O O O W O O W O W O O O W -11.098 2.00 1149 A 6.06 5.54 5.44 4.73 4.03 3.26 3.00 2.35 2.11 1.91 1.85 1.75 1.72 1.46 1.46 1.44 1.44 1.26 1.25 1.24 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x P:x P:x P:y P:z P:z P:y S P:z P:z P:y P:z P:z P:z P:z S P:x P:x S -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -9.955 -9.955 -5.048 -9.955 -5.048 -5.048 -6.581 -9.955 -5.048 -6.581 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.33 1.33 0.67 1.33 0.67 0.67 1.00 1.33 0.67 1.00 397 377 178 91 176 177 176 91 91 383 89 46 76 173 48 175 178 374 78 177 393 H H C C C C C C C H C O O C O C C H O C H -11.081 2.00 1150 A 3.97 3.33 3.27 3.07 2.96 2.60 2.08 2.05 1.95 1.69 1.63 1.62 1.52 1.50 1.49 1.41 1.38 1.33 1.28 1.27 1.22 1.13 1.11 1.07 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:x S P:y P:z P:x P:x S P:x P:z P:x S P:x P:x P:z P:z S P:x S P:y P:x S P:x S S S -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 133 213 95 127 132 131 269 94 136 136 270 130 96 131 125 280 155 285 156 157 289 134 278 215 210 C H C C C C H C C C H C C C C H C H C C H C H H H -11.078 2.00 1151 A 5.83 5.29 5.06 2.93 2.79 2.61 2.36 2.19 1.95 1.67 1.54 1.49 1.30 1.30 1.29 1.23 1.15 1.14 1.13 1.11 1.08 1.07 1.05 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 2 1 1 1 1 P:x P:y P:x S P:y P:x P:x S S S S P:y S S P:x P:x P:y P:y S S P:x P:x S P:x P:y P:x -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -7.353 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 5.519 -6.581 -5.048 -5.048 -5.048 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.00 1.00 0.67 0.67 0.67 155 156 157 331 111 160 158 226 329 335 322 110 317 334 87 133 150 157 318 224 151 155 213 111 95 150 C C C H C C C H H H H C H H N C C C H H C C H C C C -11.069 2.00 1152 A 5.28 4.07 2.67 2.66 2.38 2.21 1.87 1.86 1.69 1.67 1.46 1.41 1.26 1.22 1.22 1.16 1.10 1.01 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 P:z P:z P:x 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 1.33 1.33 1.33 1.33 1.33 1.33 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 78 81 53 48 49 79 76 76 48 31 77 81 75 47 51 65 76 O O O O O O O O O O O O O O O O O O -11.056 2.00 1153 A 6.14 4.35 4.27 4.24 4.09 3.33 3.15 2.85 2.76 2.60 2.59 2.51 2.35 2.16 2.12 2.07 2.01 1.94 1.62 1.49 1.42 1.27 1.20 1.20 1.20 1.19 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:x P:z S P:x P:x P:z P:x S S S P:z P:z P:x P:y S S S P:y S P:z S P:z S S P:y P:x S -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -7.353 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 106 107 354 172 170 166 167 343 347 357 86 163 169 165 349 348 342 162 190 165 189 169 346 196 172 161 187 C C H C C C C H H H N C C C H H H C H C H C H H C C H -11.044 2.00 1154 A 3.60 3.33 3.27 3.19 2.60 2.38 2.35 2.32 2.07 1.94 1.78 1.76 1.71 1.71 1.62 1.52 1.45 1.23 1.22 1.21 1.15 1.13 1.07 1.06 1.03 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 3 1 1 1 1 3 1 1 3 P:x P:y P:y P:y P:x P:z P:z P:x P:z P:y D:x2-y2 P:z P:y P:z P:z P:x D:xy P:z P:z P:y P:z D:x2-y2 P:x P:x D:xy -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 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 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 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 40 48 76 81 50 35 68 71 45 53 14 33 69 64 62 78 7 73 34 72 42 19 67 53 5 O O O O O O O O O O W O O O O O W O O O O W O O W -11.041 2.00 1155 A 4.11 3.83 3.72 2.71 2.59 2.50 2.02 1.91 1.65 1.64 1.49 1.47 1.44 1.41 1.41 1.33 1.30 1.29 1.25 1.15 1.13 1.12 1.07 1.00 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 3 1 P:z P:z P:x P:x P:x P:x P:y P:y P:y P:x P:y D:z2 P:x P:x P:y P:z P:z P:z P:x P:z P:y P:z D:xz P:y -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 -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 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 76 48 71 78 53 50 68 73 35 40 30 14 81 34 42 44 81 28 25 45 45 59 10 67 O O O O O O O O O O O W O O O O O O O O O O W O -11.035 2.00 1156 A 3.85 3.79 3.64 3.55 3.08 2.66 2.63 2.57 2.40 2.34 2.18 1.65 1.59 1.58 1.30 1.28 1.19 1.18 1.17 1.13 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 3 P:z P:x P:x P:z P:y P:z P:y P:y P:y P:z P:z P:y P:y P:z P:z P:z P:z P:y P:y P:y P:y P:y 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 -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 0.80 70 72 43 78 38 69 50 37 65 31 38 60 69 26 37 50 59 70 43 78 28 25 16 O O O O O O O O O O O O O O O O O O O O O O W -10.990 2.00 1157 A 5.09 3.34 2.84 2.67 2.48 2.33 2.12 2.02 1.91 1.60 1.56 1.42 1.36 1.36 1.35 1.32 1.30 1.29 1.28 1.21 1.20 1.18 1.18 1.18 1.16 1.13 1.11 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 1 1 1 1 1 1 P:y S S P:y P:z S S P:y S P:z S P:y S P:x S P:y P:x S P:z S S S P:y P:y P:x P:y S S S -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -7.353 -5.048 -5.048 -6.581 -6.581 -6.581 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 184 393 365 175 175 371 392 182 382 182 398 178 395 176 381 181 181 375 173 376 366 370 137 83 91 89 384 367 400 C H H C C H H C H C H C H C H C C H C H H H C N C C H H H -10.978 2.00 1158 A 6.99 4.89 3.73 3.46 2.96 2.49 2.36 2.29 2.22 2.13 2.04 1.97 1.94 1.87 1.74 1.56 1.50 1.46 1.41 1.16 1.09 1.05 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 S S S P:z S P:y P:z S P:y S S P:y S P:z P:y S P:z P:x P:y -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 137 139 234 308 309 235 139 238 145 145 237 142 304 307 140 310 102 103 240 143 148 146 C C H H H H C H C C H C H H C H C C H C C C -10.915 2.00 1159 A 7.66 7.14 4.56 4.43 4.35 3.90 3.11 2.71 2.63 2.54 2.29 2.23 2.20 2.14 2.10 2.10 2.00 1.81 1.74 1.61 1.61 1.59 1.49 1.47 1.38 1.36 1.30 1.26 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 S P:y P:y S S S P:z P:x S P:x S S P:z P:z P:z P:y S P:z P:y P:x P:x P:x P:x P:x S P:z P:z S P:x -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 189 169 167 356 188 350 163 104 191 169 361 355 161 169 105 104 351 104 161 107 166 172 164 167 358 168 171 194 170 H C C H H H C C H C H H C C C C H C C C C C C C H C C H C -10.909 2.00 1160 A 8.13 7.87 7.52 5.60 4.16 3.95 3.63 2.77 2.43 2.43 2.30 2.17 1.77 1.71 1.66 1.66 1.65 1.60 1.40 1.30 1.17 1.12 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 P:x S S P:x P:y P:z P:y S P:z P:y S P:x S S P:z P:y S P:z S S S P:x S -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -7.353 -5.048 -6.581 -5.048 -6.581 -6.581 3.073 -5.048 -6.581 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.00 0.67 1.00 145 236 311 143 143 145 148 238 143 101 310 147 294 305 85 146 298 142 300 237 311 140 303 C H H C C C C H C C H C H H N C H C H H H C H -10.885 2.00 1161 A 5.09 4.54 4.32 4.20 3.66 3.56 3.45 3.35 3.12 2.94 2.91 2.79 2.37 2.34 2.13 1.97 1.61 1.56 1.50 1.43 1.36 1.35 1.34 1.28 1.26 1.26 1.24 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 S P:y P:z P:z S S S P:z P:z P:y S P:z S S S P:x P:z P:x P:x S S P:y P:y P:y P:x P:z S S S -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -7.353 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 265 115 99 118 204 262 254 124 116 124 242 122 205 260 253 120 115 121 114 251 245 117 84 113 98 117 264 248 249 H C C C H H H C C C H C H H H C C C C H H C N C C C H H H -10.880 2.00 1162 A 3.39 3.20 2.85 2.70 2.65 2.35 2.32 2.18 2.06 1.78 1.76 1.72 1.52 1.35 1.33 1.21 1.19 1.18 1.16 1.11 1.09 1.06 1.06 1.06 1.06 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 3 1 1 1 1 1 P:z S P:y P:z S S P:y S P:z P:y P:z P:z P:y P:x P:x S P:z S P:x P:z P:x S D:xy P:x S P:x P:z S -5.048 -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 -9.955 -6.581 -9.955 -6.581 -9.955 -9.955 -9.955 -6.581 -4.382 -5.048 -6.581 -9.955 -9.955 -6.581 0.67 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 1.33 1.00 1.33 1.00 1.33 1.33 1.33 1.00 0.80 0.67 1.00 1.33 1.33 1.00 184 370 175 182 373 392 178 367 90 91 179 181 53 30 31 382 47 366 44 50 65 381 10 176 399 64 53 395 C H C C H H C H C C C C O O O H O H O O O H W C H O O H -10.862 2.00 1163 A 4.51 4.10 3.75 3.60 3.27 3.18 2.32 2.30 2.02 1.92 1.85 1.83 1.81 1.63 1.61 1.54 1.44 1.35 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 S P:y S S P:y P:y S S P:z P:y P:y P:y P:z S S P:x P:z P:y S S P:x -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 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 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 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 298 146 294 301 148 101 303 308 148 100 139 137 139 233 234 147 146 142 236 240 138 H C H H C C H H C C C C C H H C C C H H C -10.855 2.00 1164 A 2.67 2.21 2.12 2.02 1.91 1.86 1.75 1.63 1.51 1.50 1.39 1.38 1.31 1.29 1.25 1.17 1.14 1.14 1.14 1.12 1.06 1.01 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:y P:x P:y P:x S P:y P:y D:yz S P:y S P:x P:z P:y P:y P:y P:x P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -5.048 -4.382 -6.581 -9.955 -6.581 -9.955 -9.955 -5.048 -5.048 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 0.67 0.80 1.00 1.33 1.00 1.33 1.33 0.67 0.67 1.33 1.33 1.33 1.33 67 71 33 36 37 59 43 298 42 146 5 294 28 301 34 48 101 148 25 69 62 72 O O O O O O O H O C W H O H O O C C O O O O -10.848 2.00 1165 A 3.46 3.13 3.06 2.61 2.49 2.11 1.99 1.60 1.55 1.55 1.49 1.45 1.42 1.40 1.30 1.22 1.22 1.22 1.17 1.15 1.12 1.03 1.02 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 P:x P:x P:x P:x D:x2-y2 P:x P:x P:y P:y P:x P:z P:z P:y P:x P:z P:z P:z P:z P:z D:xz P:y P:z P:x -9.955 -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 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 1.33 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 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 65 31 39 64 16 30 44 72 78 60 41 71 40 26 26 81 37 62 29 7 37 63 41 O O O O W O O O O O O O O O O O O O O W O O O -10.823 2.00 1166 A 5.20 4.32 2.84 2.61 2.47 1.79 1.46 1.45 1.42 1.32 1.29 1.26 1.25 1.22 1.12 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S S S P:x P:z S P:x P:y P:x P:x P:y P:x P:x P:x P:x P:y -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 1.33 1.33 127 212 286 214 125 95 280 78 48 40 127 76 50 53 81 72 81 C H H H C C H O O O C O O O O O O -10.823 2.00 1167 A 9.53 7.94 5.22 4.79 4.56 3.32 2.65 2.36 1.75 1.56 1.31 1.12 1 1 1 1 1 1 1 1 1 1 1 1 P:y S S S P:x P:z S P:x S P:y P:y S -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 127 212 286 214 125 95 280 127 281 95 125 211 C H H H C C H C H C C H -10.797 2.00 1168 A 10.70 8.16 7.71 7.22 5.52 5.09 3.27 3.19 2.88 2.33 1.88 1.73 1.54 1.53 1.52 1.48 1.43 1.37 1.35 1.31 1.31 1.24 1.13 1.07 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 S P:x S P:x S S P:z S S S P:z P:y P:z P:z S P:z S P:x S P:z P:z P:x S -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 5.519 -6.581 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.00 1.00 124 259 122 203 98 252 205 97 249 257 242 98 122 116 115 251 121 254 118 262 119 118 122 264 C H C H C H H C H H H C C C C H C H C H C C C H -10.786 2.00 1169 A 6.75 4.83 4.77 4.74 4.29 4.01 3.23 2.89 2.63 2.62 2.56 2.45 2.44 2.33 2.26 2.22 2.21 2.20 2.04 2.03 1.98 1.90 1.89 1.66 1.50 1.48 1.37 1.27 1.26 1 1 1 1 1 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 S S S P:y P:y S P:z S S P:z S S P:x P:y P:x S P:y P:z P:x S S P:x P:z P:y S P:x P:y P:y -5.048 -6.581 -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 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -7.353 -6.581 -5.048 -5.048 -5.048 0.67 1.00 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 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 160 318 323 319 151 109 325 154 227 330 158 336 327 160 111 110 333 149 152 108 324 221 158 108 87 331 150 158 150 C H H H C C H C H H C H H C C C H C C C H H C C N H C C C -10.763 2.00 1170 A 3.10 2.28 1.93 1.83 1.62 1.61 1.61 1.59 1.55 1.52 1.48 1.47 1.47 1.45 1.25 1.21 1.15 1.15 1.07 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 P:y P:z P:y P:y P:z P:x P:y P:z P:z P:z P:y P:y P:y P:z P:z P:y P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 81 77 49 46 79 51 76 51 48 74 79 53 49 54 82 45 60 76 53 26 73 O O O O O O O O O O O O O O O O O O O O O -10.760 2.00 1171 A 8.30 7.74 7.23 5.37 5.37 5.08 3.58 3.37 3.25 1.81 1.75 1.73 1.69 1.64 1.50 1.46 1.35 1.35 1.25 1.23 1.16 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 S P:y P:x P:x S P:y P:z S S S P:x P:y S S P:x S P:x P:z P:x P:x S P:y P:z -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -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 -6.581 -5.048 -7.353 1.00 0.67 0.67 0.67 1.00 0.67 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 1.00 0.67 1.00 217 130 112 130 282 128 129 288 216 277 133 129 283 210 128 275 96 96 134 132 271 135 88 H C C C H C C H H H C C H H C H C C C C H C N -10.754 2.00 1172 A 8.07 7.04 6.36 5.95 4.53 3.67 3.55 2.85 2.36 2.19 2.02 1.82 1.78 1.73 1.58 1.57 1.39 1.17 1.16 1.13 1.12 1.06 1.02 1 1 1 1 1 1 1 1 3 3 3 3 1 1 3 1 1 3 1 1 1 1 3 P:x P:x P:y P:x P:y P:z P:y P:x D:xy D:xy D:x2-y2 D:x2-y2 P:z P:z D:xz P:x P:y D:yz P:z P:x P:z P:y D:yz -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -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 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 47 46 49 52 51 54 54 51 4 6 9 11 49 52 3 38 35 8 51 45 46 52 9 O O O O O O O O W W W W O O W O O W O O O O W -10.750 2.00 1173 A 4.02 3.80 3.56 3.16 3.06 3.03 2.28 2.02 1.82 1.79 1.73 1.68 1.66 1.63 1.59 1.43 1.41 1.29 1.27 1.23 1.11 1.08 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 3 1 3 1 1 P:z P:y P:z P:z P:z P:z P:z P:y P:z P:z P:y P:y P:z P:z D:yz P:y P:z P:y P:z D:yz P:x D:z2 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 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -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 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 52 78 50 54 80 82 47 46 75 49 48 75 76 70 16 38 59 25 74 7 47 11 80 53 O O O O O O O O O O O O O O W O O O O W O W O O -10.747 2.00 1174 A 9.18 6.93 6.28 5.44 4.36 4.25 3.76 3.06 2.64 2.55 2.46 2.34 1.82 1.81 1.75 1.65 1.60 1.56 1.42 1.22 1.09 1.05 1.03 1.02 1.00 1 1 1 1 1 1 1 1 3 1 3 1 3 1 1 3 1 3 1 3 3 3 3 1 1 P:x P:x P:x P:y P:y P:z P:x P:z D:x2-y2 P:y D:x2-y2 P:y D:xy P:y P:x D:xz P:z D:xy P:x D:xz D:xy D:x2-y2 D:yz P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 1.33 1.33 75 74 80 82 77 77 79 79 20 80 18 79 13 74 82 13 82 15 70 12 12 17 18 68 73 O O O O O O O O W O W O W O O W O W O W W W W O O -10.742 2.00 1175 A 8.10 7.42 7.31 6.22 4.52 4.37 4.28 3.99 2.72 2.48 2.36 2.12 2.10 2.10 2.05 1.89 1.86 1.78 1.66 1.43 1.23 1.05 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 S P:y S P:z S P:y P:y S P:y S S P:y P:y P:z P:x P:z P:z S P:x P:x -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -7.353 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -7.353 -5.048 -6.581 -5.048 -5.048 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 115 124 265 113 248 122 204 123 118 260 84 263 243 116 99 93 115 84 123 251 98 124 C C H C H C H C C H N H H C C C C N C H C C -10.712 2.00 1176 A 6.16 5.09 3.37 2.89 2.59 2.50 2.32 1.92 1.84 1.77 1.74 1.59 1.56 1.53 1.48 1.48 1.40 1.33 1.28 1.27 1.27 1.24 1.23 1.16 1.15 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 P:y S P:x S P:x P:z S P:y P:x S P:x P:y P:z S P:x S P:y P:y P:x P:x S P:z S P:x S P:z S -5.048 -6.581 -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 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -7.353 -6.581 -5.048 -6.581 0.67 1.00 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 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 184 365 174 366 175 90 371 175 182 394 183 182 92 378 181 373 91 178 184 180 384 145 372 83 400 179 237 C H C H C C H C C H C C C H C H C C C C H C H N H C H -10.702 2.00 1177 A 3.42 2.54 2.53 2.52 1.98 1.98 1.92 1.87 1.75 1.64 1.42 1.32 1.25 1.25 1.23 1.17 1.16 1.09 1.05 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:z P:y S P:y P:y S S P:z P:y S S S S S S P:x P:z P:z 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 -6.581 -5.048 -5.048 -5.048 -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 1.00 0.67 0.67 0.67 0.67 145 102 160 237 142 109 310 325 159 103 304 241 336 322 238 317 143 143 108 111 C C C H C C H H C C H H H H H H C C C C -10.698 2.00 1178 A 3.62 2.79 2.51 2.50 2.31 1.67 1.67 1.65 1.60 1.52 1.46 1.43 1.35 1.32 1.30 1.24 1.23 1.23 1.22 1.20 1.14 1.13 1.13 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 P:y P:y S P:z P:z P:z P:z S S S S S P:y P:y S P:y S P:x S P:z S P:y S S P:z -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 160 109 325 159 145 102 108 336 322 237 327 317 111 158 318 151 333 149 227 160 319 142 310 330 111 C C H C C C C H H H H H C C H C H C H C H C H H C -10.657 2.00 1179 A 4.65 4.49 4.46 4.19 4.10 3.71 3.44 3.26 3.13 2.91 2.90 2.79 2.76 2.37 2.12 2.03 1.88 1.82 1.81 1.66 1.59 1.57 1.44 1.44 1.43 1.40 1.35 1.17 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 1 1 1 1 1 1 P:z P:z S P:z S S S P:y P:y S P:x P:x P:y P:x S P:y S S P:x P:x P:z S P:y S S P:y S P:x P:z -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -7.353 -5.048 -6.581 -5.048 -5.048 -5.048 -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 -6.581 -7.353 -5.048 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 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 1.00 1.00 0.67 161 163 358 105 189 352 192 86 166 356 167 172 169 169 341 161 191 195 170 106 165 188 105 346 357 167 351 86 171 C C H C H H H N C H C C C C H C H H C C C H C H H C H N C -10.643 2.00 1180 A 3.90 3.46 3.34 3.30 3.20 2.86 2.52 2.49 2.44 2.25 2.20 2.12 2.06 1.64 1.60 1.57 1.47 1.37 1.34 1.26 1.23 1.22 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 1 1 1 P:x P:x P:x P:x P:y P:x P:y P:x P:x P:x P:z P:z P:y P:y P:y P:z P:z P:z P:y P:y P:x S 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 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -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 0.67 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 38 29 70 63 68 73 61 66 45 32 35 27 35 27 73 139 68 61 45 66 46 235 74 32 O O O O O O O O O O O O O O O C O O O O O H O O -10.643 2.00 1181 A 6.21 5.07 3.06 2.48 2.42 1.78 1.71 1.57 1.55 1.55 1.52 1.49 1.47 1.41 1.31 1.25 1.22 1.05 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 S P:x S P:x P:x P:x P:x P:x S P:x P:x P:x -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -9.955 -9.955 -9.955 -9.955 -6.581 -5.048 -9.955 -9.955 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.33 1.33 1.33 1.33 1.00 0.67 1.33 1.33 139 235 309 100 137 307 233 137 302 103 80 81 58 76 303 138 70 75 C H H C C H H C H C O O O O H C O O -10.623 2.00 1182 A 6.90 4.67 4.35 4.30 4.08 3.62 3.35 3.00 2.25 2.20 2.19 2.02 2.00 1.92 1.84 1.79 1.54 1.50 1.25 1.22 1.18 1.14 1.14 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:z P:z S S P:x S P:z P:x S P:x P:y P:z P:x S S S P:z S P:x S P:y S P:x P:y -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -7.353 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 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 0.67 154 108 221 327 160 333 152 158 318 111 151 153 153 322 317 330 87 227 109 326 111 336 152 108 C C H H C H C C H C C C C H H H N H C H C H C C -10.620 2.00 1183 A 2.29 2.03 1.99 1.87 1.80 1.71 1.64 1.54 1.51 1.44 1.36 1.35 1.35 1.31 1.27 1.26 1.25 1.25 1.18 1.11 1.09 1.08 1.07 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 P:y P:y P:y P:z P:y P:z S P:x P:x P:z P:y P:y P:x P:z P:z P:y P:z P:z S P:y P:z P:y S P:x P:y -9.955 -9.955 -9.955 -5.048 -9.955 -5.048 -6.581 -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 -9.955 -9.955 -6.581 -9.955 -9.955 1.33 1.33 1.33 0.67 1.33 0.67 1.00 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 1.33 1.33 1.00 1.33 1.33 53 48 50 92 78 179 378 48 50 21 81 25 53 50 71 40 64 181 384 24 76 33 400 24 30 O O O C O C H O O O O O O O O O O C H O O O H O O -10.610 2.00 1184 A 7.78 7.15 6.01 5.98 4.83 4.31 3.82 3.72 3.50 3.16 2.90 2.81 2.55 2.05 1.56 1.48 1.21 1.19 1.17 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 S P:x P:x S S P:y P:y P:z P:z P:x S P:y S S P:z P:z P:x P:x P:x P:y S -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -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 -6.581 1.00 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 0.67 0.67 0.67 0.67 0.67 1.00 190 167 169 357 350 169 104 166 107 164 361 168 194 355 168 165 104 107 166 167 188 H C C H H C C C C C H C H H C C C C C C H -10.593 2.00 1185 A 3.66 3.62 2.36 1.93 1.68 1.60 1.54 1.22 1.20 1.17 1.13 1.12 1.12 1.01 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 P:y P:z P:x P:z P:x S P:z P:z -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 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.00 1.33 1.33 53 48 53 24 76 33 81 49 50 59 140 313 50 21 O O O O O O O O O O C H O O -10.589 2.00 1186 A 4.47 3.81 2.86 2.67 2.65 2.64 2.59 2.34 2.27 1.88 1.88 1.77 1.58 1.58 1.55 1.48 1.35 1.25 1.24 1.23 1.22 1.19 1.13 1.13 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:z P:x P:z P:y P:z P:y P:z P:y P:y P:y P:z P:y P:z P:z P:z P:y S P:z P:x P:z 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 -5.048 -9.955 -5.048 -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 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 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 50 31 78 39 65 64 60 26 69 30 37 44 28 173 62 175 72 393 47 24 41 81 44 41 39 O O O O O O O O O O O O O C O C O H O O O O O O O -10.587 2.00 1187 A 12.07 10.48 9.44 7.12 4.78 4.20 4.03 2.87 2.28 2.26 2.21 1.97 1.53 1.35 1.32 1.11 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:x S P:x S S S P:z P:y S S P:z P:y P:x P:y S S P:y -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -7.353 -7.353 -6.581 3.073 -5.048 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.00 0.67 140 239 142 312 241 313 142 142 236 306 145 140 85 85 240 312 145 C H C H H H C C H H C C N N H H C -10.577 2.00 1188 A 3.18 3.03 2.84 2.44 2.25 1.89 1.85 1.58 1.58 1.50 1.32 1.28 1.25 1.20 1.11 1.04 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S P:y P:z S P:y S P:x P:x P:y P:z P:z P:z P:z S P:z P:z -5.048 -5.048 -6.581 -9.955 -5.048 -6.581 -5.048 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -5.048 -9.955 0.67 0.67 1.00 1.33 0.67 1.00 0.67 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 0.67 1.33 92 179 378 76 181 384 178 400 72 78 48 67 76 34 28 396 90 62 C C H O C H C H O O O O O O O H C O -10.575 2.00 1189 A 2.85 2.56 2.39 1.89 1.54 1.44 1.31 1.31 1.30 1.23 1.16 1.16 1.10 1.10 1.06 1.04 1.02 1.02 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:y P:y P:y P:x P:z P:y P:z P:z P:x P:y P:z P:z P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 48 78 76 50 48 47 53 25 23 58 42 24 39 57 60 76 33 35 O O O O O O O O O O O O O O O O O O -10.573 2.00 1190 A 5.97 5.46 4.11 3.69 3.52 3.07 2.89 2.74 2.53 2.52 2.47 2.37 2.27 2.26 2.03 1.78 1.70 1.36 1.29 1.25 1.20 1.16 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 S S P:z P:y P:x S P:x P:x S S P:z P:x S P:y P:y P:x P:x S S S P:x S P:x -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 -5.048 -7.353 -7.353 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 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 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 215 289 130 128 128 288 130 134 217 269 128 136 282 130 88 88 96 284 275 209 95 278 112 H H C C C H C C H H C C H C N N C H H H C H C -10.553 2.00 1191 A 3.52 2.74 2.72 2.27 2.08 1.80 1.75 1.74 1.68 1.67 1.52 1.46 1.44 1.37 1.35 1.34 1.32 1.30 1.24 1.19 1.15 1.10 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 1 1 1 1 1 1 P:x P:x P:y P:z P:x P:x P:x P:y P:x P:z P:y P:y P:y P:z S P:x P:y S P:z P:z 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 -5.048 -9.955 -9.955 -9.955 -5.048 -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 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 0.67 1.00 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 21 54 22 56 55 49 24 23 82 173 47 53 52 175 380 58 46 394 21 57 81 78 22 51 23 O O O O O O O O O C O O O C H O O H O O O O O O O -10.538 2.00 1192 A 3.95 3.57 2.81 2.74 2.61 2.42 2.39 2.30 2.13 2.13 2.09 1.90 1.81 1.79 1.75 1.70 1.70 1.58 1.54 1.38 1.35 1.31 1.28 1.26 1.20 1.19 1.16 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 1 1 1 1 P:z P:y P:y P:y P:z P:x P:y P:z P:x P:x P:x P:z P:y P:y P:y P:x P:z P:y P:x P:z P:z P:y P:z P:y P:z 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 -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 22 50 56 24 23 51 57 78 23 49 79 21 55 22 58 21 51 52 77 55 58 80 53 79 52 24 54 81 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 -10.506 2.00 1193 A 4.98 4.86 4.00 3.81 3.60 3.43 3.07 2.79 2.24 1.74 1.69 1.46 1.42 1.39 1.21 1.15 1.11 1.03 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 S P:x S S P:z P:x S P:x P:x P:x P:z P:z P:x P:x -5.048 -9.955 -5.048 -9.955 -6.581 -9.955 -6.581 -6.581 -5.048 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 0.67 1.33 0.67 1.33 1.00 1.33 1.00 1.00 0.67 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 173 58 175 81 380 76 394 374 89 50 393 56 52 78 57 75 48 49 C O C O H O H H C O H O O O O O O O -10.485 2.00 1194 A 3.86 3.68 3.12 3.03 2.77 2.66 2.37 2.22 2.07 2.04 1.94 1.90 1.90 1.87 1.84 1.73 1.72 1.62 1.59 1.45 1.38 1.33 1.27 1.24 1.23 1.16 1.14 1.13 1.11 1.08 1.07 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 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:x P:x S P:y S P:y P:y S S P:y P:z S P:y S P:y P:y S S S S P:y P:y S P:y S P:z P:y P:z S P:x S -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -7.353 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 96 277 136 134 271 135 275 128 133 279 217 88 118 210 136 285 96 112 283 288 211 276 130 94 216 121 242 99 131 130 281 94 202 C H C C H C H C C H H N C H C H C C H H H H C C H C H C C C H C H -10.483 2.00 1195 A 2.04 1.98 1.97 1.92 1.88 1.86 1.69 1.66 1.65 1.60 1.47 1.47 1.45 1.41 1.35 1.33 1.32 1.29 1.27 1.27 1.19 1.16 1.16 1.15 1.15 1.11 1.10 1.09 1.08 1.07 1.05 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 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:y P:z P:z P:y P:y P:y P:y P:y P:z P:x P:x P:x P:y P:y P:z P:z P:y P:y 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 -9.955 -9.955 -9.955 -9.955 -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 47 50 78 52 21 53 56 75 23 80 57 75 50 22 48 81 46 51 47 55 82 77 24 54 22 57 58 77 79 82 49 76 51 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 -10.480 2.00 1196 A 6.00 3.99 3.68 3.51 3.47 2.53 2.52 2.52 2.44 2.32 2.28 2.20 2.15 1.76 1.56 1.48 1.30 1.28 1.26 1.23 1.22 1.17 1.17 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 S P:z S S P:y P:y S S S P:z P:z P:z P:y S S S P:z P:x P:x S P:z S -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -7.353 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 118 121 242 99 202 258 97 119 250 254 262 117 116 84 116 260 252 259 122 96 122 277 115 263 C C H C H H C C H H H C C N C H H H C C C H C H -10.471 2.00 1197 A 4.38 3.94 3.85 3.69 3.07 2.60 2.49 2.05 1.97 1.55 1.54 1.52 1.47 1.47 1.42 1.40 1.38 1.33 1.32 1.19 1.19 1.18 1.14 1.09 1.09 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:x P:x P:x P:x P:x P:x P:x P:x P:x P:z P:z P:x P:x P:x P:x P:z P:y P:z P:y P:x P:z P:z P:z P:y P:z 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 -5.048 -9.955 -5.048 -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 0.67 1.33 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 55 77 57 82 24 48 74 75 53 56 81 51 22 76 79 173 74 175 76 81 79 74 78 55 80 46 O O O O O O O O O O O O O O O C O C O O O O O O O O -10.433 2.00 1198 A 2.72 2.63 2.14 1.80 1.78 1.74 1.62 1.55 1.54 1.50 1.40 1.39 1.39 1.36 1.35 1.29 1.29 1.27 1.20 1.15 1.13 1.13 1.12 1.08 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:x P:x P:y P:x P:x P:z P:z P:y P:y P:x S P:y S P:z P:z P:y S P:z P:x P:x S P:y P:z P:x S -5.048 -5.048 -9.955 -7.353 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -6.581 -9.955 -9.955 -9.955 -6.581 -9.955 -5.048 -9.955 -6.581 -9.955 -9.955 -5.048 -6.581 0.67 0.67 1.33 1.00 0.67 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.00 1.33 1.33 1.33 1.00 1.33 0.67 1.33 1.00 1.33 1.33 0.67 1.00 158 160 58 87 110 78 58 81 24 23 322 22 318 24 53 50 330 56 157 49 323 56 22 111 317 C C O N C O O O O O H O H O O O H O C O H O O C H -10.428 2.00 1199 A 3.82 3.69 2.51 2.35 2.26 2.24 1.89 1.73 1.72 1.72 1.68 1.65 1.56 1.45 1.43 1.42 1.34 1.31 1.26 1.26 1.22 1.17 1.16 1.14 1.08 1.08 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 P:x P:x P:x P:x P:x S P:z P:x P:x S P:y S S P:y P:y P:x S P:x S P:z P:z P:z S P:x S P:y P:z P:y -5.048 -5.048 -9.955 -5.048 -7.353 -6.581 -9.955 -9.955 -9.955 -6.581 -9.955 -6.581 -6.581 -9.955 -9.955 -5.048 -6.581 -5.048 -6.581 -9.955 -9.955 -9.955 -6.581 -9.955 -6.581 -9.955 -9.955 -9.955 0.67 0.67 1.33 0.67 1.00 1.00 1.33 1.33 1.33 1.00 1.33 1.00 1.00 1.33 1.33 0.67 1.00 0.67 1.00 1.33 1.33 1.33 1.00 1.33 1.00 1.33 1.33 1.33 158 160 21 110 87 322 53 54 58 317 81 318 328 23 22 157 330 111 323 58 56 57 325 24 226 58 24 47 C C O C N H O O O H O H H O O C H C H O O O H O H O O O -10.423 2.00 1200 A 3.66 2.01 1.90 1.59 1.49 1.45 1.42 1.35 1.31 1.30 1.27 1.11 1.08 1.08 1.05 1.04 1.04 1.02 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:z P:y S P:x P:x S P:y P:x S P:x P:z P:z P:y P:y -9.955 -9.955 -6.581 -6.581 -5.048 -9.955 -6.581 -9.955 -5.048 -6.581 -5.048 -5.048 -6.581 -9.955 -5.048 -9.955 -5.048 -5.048 1.33 1.33 1.00 1.00 0.67 1.33 1.00 1.33 0.67 1.00 0.67 0.67 1.00 1.33 0.67 1.33 0.67 0.67 58 24 376 395 184 23 367 21 91 382 181 178 370 31 182 48 176 91 O O H H C O H O C H C C H O C O C C -10.407 2.00 1201 A 2.01 1.89 1.84 1.67 1.55 1.53 1.49 1.47 1.45 1.42 1.42 1.40 1.39 1.28 1.25 1.17 1.15 1.07 1.06 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:x P:x P:x P:x P:z P:x P:x P:z P:x P:y P:y P:y 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 -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 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 1.33 29 38 70 30 39 44 66 73 63 35 45 65 68 107 61 27 25 35 32 O O O O O O O O O O O O O C O O O O O -10.404 2.00 1202 A 4.17 2.79 2.77 2.44 2.43 2.24 2.12 1.99 1.89 1.83 1.64 1.51 1.46 1.30 1.15 1.14 1.12 1.11 1.09 1.07 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 S P:y S S P:z P:x P:x S P:y S P:z S P:x S P:x S -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -7.353 -6.581 -5.048 -6.581 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 107 355 348 341 352 170 346 194 161 166 163 192 172 358 105 193 86 361 172 347 C H H H H C H H C C C H C H C H N H C H -10.396 2.00 1203 A 2.55 2.05 2.03 2.03 1.81 1.71 1.62 1.61 1.51 1.43 1.42 1.40 1.37 1.36 1.36 1.35 1.30 1.29 1.27 1.20 1.03 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 1 1 S P:y S P:x P:z P:y P:z P:y P:y S P:z S P:z P:x P:z P:y P:y S S P:y P:x P:y S -6.581 -9.955 -6.581 -5.048 -5.048 -9.955 -9.955 -9.955 -5.048 -6.581 -5.048 -6.581 -5.048 -9.955 -5.048 -5.048 -9.955 -6.581 -6.581 -9.955 -5.048 -9.955 -6.581 1.00 1.33 1.00 0.67 0.67 1.33 1.33 1.33 0.67 1.00 0.67 1.00 0.67 1.33 0.67 0.67 1.33 1.00 1.00 1.33 0.67 1.33 1.00 376 50 395 91 178 24 22 56 176 382 184 396 90 24 173 181 79 373 367 57 107 80 370 H O H C C O O O C H C H C O C C O H H O C O H -10.381 2.00 1204 A 6.31 6.14 4.97 4.91 4.61 4.43 3.69 3.41 3.32 2.82 2.81 2.68 2.41 2.37 2.17 2.06 2.04 2.00 2.00 1.95 1.62 1.49 1.25 1.16 1.09 1.03 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 2 1 1 S P:z P:y S S P:z P:z S S P:z P:x S S P:x P:y P:z P:z P:x S S S P:y P:x P:y P:z S S S -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -7.353 3.073 -6.581 -6.581 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.00 1.00 1.00 201 121 119 257 249 119 97 258 204 124 118 250 203 124 121 117 118 98 202 244 252 97 116 117 84 257 197 259 H C C H H C C H H C C H H C C C C C H H H C C C N H H H -10.320 2.00 1205 A 7.15 4.97 4.54 4.03 3.99 3.83 3.15 3.12 2.82 2.01 1.67 1.49 1.28 1.19 1.06 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S P:y S S S S S P:z S P:z P:z P:x P:x P:x -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -9.955 -9.955 -5.048 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.33 1.33 0.67 131 94 284 133 278 279 209 285 210 133 271 94 136 57 55 96 C C H C H H H H H C H C C O O C -10.314 2.00 1206 A 3.25 2.60 2.51 2.26 2.23 2.00 1.86 1.80 1.78 1.70 1.65 1.55 1.35 1.35 1.33 1.31 1.29 1.20 1.19 1.16 1.10 1.09 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 P:y P:y P:y S P:y P:z S P:z P:y P:y S P:y S S S P:y P:y P:y P:y P:x P:x P:x P:y P:z -5.048 -9.955 -9.955 -6.581 -5.048 -9.955 -6.581 -9.955 -5.048 -9.955 -6.581 -9.955 -6.581 -6.581 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 0.67 1.33 1.33 1.00 0.67 1.33 1.00 1.33 0.67 1.33 1.00 1.33 1.00 1.00 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 131 52 47 284 94 80 278 75 133 56 279 57 209 285 210 22 23 77 21 49 57 23 82 22 C O O H C O H O C O H O H H H O O O O O O O O O -10.309 2.00 1207 A 5.14 4.48 4.26 4.08 4.06 4.04 3.59 3.38 3.32 3.02 2.94 2.76 2.63 1.88 1.75 1.57 1.37 1.32 1.32 1.31 1.16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x P:y S P:y P:z P:y S S P:z S S P:z P:x P:x S P:z P:x P:y S -6.581 -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 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 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 0.67 0.67 1.00 0.67 0.67 0.67 1.00 342 349 169 106 347 170 170 172 346 190 172 189 348 106 163 167 341 166 104 162 194 H H C C H C C C H H C H H C C C H C C C H -10.303 2.00 1208 A 3.69 3.29 3.17 2.50 2.45 2.37 2.20 2.11 2.10 1.99 1.99 1.98 1.89 1.82 1.76 1.60 1.53 1.40 1.26 1.23 1.18 1.16 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 P:z P:x P:x P:x P:x P:z P:x P:y P:x P:x P:y P:x P:x P:x P:x P:x P:y P:z P:z P:x P:z 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 -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 46 21 55 54 74 51 23 79 49 79 74 57 82 22 56 46 22 56 77 77 55 82 51 80 O O O O O O O O O O O O O O O O O O O O O O O O -10.277 2.00 1209 A 11.32 9.40 7.65 5.88 5.69 4.96 4.50 4.07 3.68 2.26 1.44 1.27 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z S S S S S S P:y P:y S -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 155 157 110 224 335 329 334 328 226 151 150 227 C C C H H H H H H C C H -10.253 2.00 1210 A 6.18 4.74 3.76 3.67 3.43 3.35 3.22 3.14 2.76 2.72 2.32 2.19 1.97 1.96 1.94 1.90 1.79 1.77 1.63 1.48 1.47 1.43 1.39 1.29 1.27 1.20 1.16 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 1 1 P:y S P:y P:x P:y S P:y P:y S P:y P:x S P:y S S S P:y S S P:y S S P:y P:x P:x S P:y P:y P:z P:y -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -7.353 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 139 234 148 145 100 237 85 101 304 137 143 308 142 303 310 294 141 301 233 143 236 311 102 102 147 235 146 147 141 145 C H C C C H N C H C C H C H H H C H H C H H C C C H C C C C -10.233 2.00 1211 A 2.70 2.37 2.33 2.18 2.03 2.02 1.93 1.92 1.88 1.81 1.77 1.63 1.62 1.57 1.56 1.53 1.39 1.38 1.36 1.26 1.25 1.13 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:y P:z P:x P:z P:x P:z P:z P:z P:z P:z P:z P:y P:z P:z P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 70 38 29 73 45 32 27 57 68 21 63 56 58 22 24 66 23 55 23 82 35 55 45 O O O O O O O O O O O O O O O O O O O O O O O -10.168 2.00 1212 A 2.22 2.00 1.88 1.80 1.79 1.76 1.69 1.68 1.66 1.64 1.63 1.58 1.55 1.52 1.52 1.45 1.39 1.33 1.30 1.30 1.24 1.19 1.17 1.16 1.14 1.14 1.14 1.14 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 P:x P:x P:z P:z P:x P:z P:z P:z P:x P:z P:z P:z P:z P:z P:z P:y P:y P:z P:y P:z P:y P:y P:y P:y P:y 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 -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 35 68 49 47 61 51 74 46 27 82 75 80 79 52 77 63 38 54 70 29 54 79 77 75 46 47 80 52 74 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 -10.151 2.00 1213 A 2.40 2.39 2.16 2.01 1.86 1.84 1.82 1.81 1.76 1.74 1.69 1.66 1.66 1.65 1.59 1.59 1.54 1.48 1.46 1.45 1.40 1.36 1.32 1.24 1.23 1.22 1.22 1.20 1.20 1.18 1.13 1.08 1.08 1.07 1.06 1.05 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 P:x P:z P:y P:z P:x P:x P:y P:z P:x P:z P:y P:z P:y P:y P:y P:x P:x P:z P:y P:z P:z P:x P:y P:y P:x P:y P:y P:x P:z P:x P:z P:z P:x P:x P:y 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 -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 39 66 63 43 41 44 40 71 61 67 62 50 25 33 36 30 31 29 38 70 28 65 78 34 35 73 53 37 81 60 45 26 69 42 72 68 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 O O O O O O O O -10.102 2.00 1214 A 5.83 4.90 4.49 4.07 3.63 3.58 3.45 3.09 3.00 2.98 2.97 2.13 1.77 1.73 1.70 1.58 1.53 1.42 1.27 1.26 1.19 1.16 1.04 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 3 1 1 3 1 3 1 1 P:z P:y P:z P:z P:y P:x P:x P:y P:z P:z D:xy P:y P:y P:x P:z D:z2 P:x P:y D:yz P:z D:xz P:x P:y -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 -9.955 -4.382 -9.955 -9.955 -4.382 -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 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 1.33 66 32 32 43 72 37 72 66 27 61 10 61 27 69 69 19 43 67 5 33 19 31 33 O O O O O O O O O O W O O O O W O O W O W O O -10.098 2.00 1215 A 6.45 5.92 4.80 4.73 4.63 3.09 2.96 2.93 2.77 2.57 2.32 2.28 1.75 1.73 1.71 1.55 1.51 1.44 1.37 1.34 1.25 1.20 1.19 1.10 1.04 1 1 1 1 1 1 1 3 1 1 1 1 1 3 1 1 3 1 1 3 1 1 1 1 1 P:z P:y P:z P:y P:z P:z P:y D:x2-y2 P:z P:y P:x P:y P:z D:xz P:y P:x D:z2 P:y P:x D:yz P:y P:z P:x P:x P:z -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 -9.955 -9.955 -4.382 -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 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 29 40 63 63 71 61 29 16 27 69 37 27 37 7 61 71 7 72 69 5 28 62 60 26 43 O O O O O O O W O O O O O W O O W O O W O O O O O -10.057 2.00 1216 A 12.63 12.43 7.77 7.45 3.16 2.58 2.36 2.18 2.13 2.13 1.89 1.83 1.80 1.78 1.71 1.71 1.47 1.39 1.26 1.20 1.17 1.14 1.14 1.13 1.13 1.01 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 P:x P:x P:x P:x P:y S S S P:y S P:x P:y P:x S P:x P:x P:x S P:y P:x S P:z P:z P:x P:z S -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 5.519 -6.581 -5.048 5.519 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 5.519 -5.048 -6.581 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.00 1.00 0.67 0.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.00 0.67 1.00 184 183 175 174 181 398 367 368 179 392 173 90 183 369 89 184 90 365 180 182 372 183 89 174 184 371 C C C C C H H H C H C C C H C C C H C C H C C C C H -10.051 2.00 1217 A 6.54 5.68 4.60 3.89 3.78 3.76 3.68 2.89 2.67 2.21 2.18 1.99 1.98 1.98 1.81 1.65 1.60 1.55 1.50 1.49 1.40 1.39 1.27 1.26 1.25 1.22 1.07 1.04 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 1 1 P:y P:y P:z P:x P:z P:y P:z P:z P:z S S P:y P:z S P:x P:x P:y S P:x S S S S P:x P:x S P:z P:z S S -5.048 -5.048 -5.048 -5.048 -5.048 -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 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 0.67 0.67 0.67 0.67 0.67 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 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 141 142 144 102 142 145 145 141 103 293 239 144 148 232 148 144 139 236 145 234 238 316 294 147 143 240 146 140 306 310 C C C C C C C C C H H C C H C C C H C H H H H C C H C C H H -9.980 2.00 1218 A 15.12 10.86 7.68 5.85 5.27 5.02 4.12 3.71 3.60 3.24 2.64 2.25 2.11 2.08 1.81 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 P:y P:y P:y S P:y S S P:x P:y P:y S P:x P:x P:y P:y P:y -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 5.519 5.519 5.519 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.00 0.00 0.00 157 156 154 223 155 225 222 152 153 110 339 110 156 156 157 110 C C C H C H H C C C H C C C C C -9.951 2.00 1219 A 13.39 13.25 4.12 3.23 3.10 3.06 2.65 2.54 2.54 2.33 2.32 2.09 2.05 2.02 1.86 1.85 1.82 1.81 1.74 1.57 1.54 1.34 1.26 1.26 1.24 1.18 1.15 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x S P:x S P:y S P:x P:y P:x S S S P:x P:z P:x S S S S S S S P:z S P:z S P:z -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 -6.581 5.519 -5.048 5.519 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 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 1.00 0.00 0.67 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 132 133 94 290 131 291 129 209 129 130 130 285 207 210 132 127 133 212 208 213 215 217 292 288 130 284 126 206 129 C C C H C H C H C C C H H H C C C H H H H H H H C H C H C -9.931 2.00 1220 A 4.35 3.99 3.78 3.69 3.17 2.79 2.77 2.71 2.68 2.43 2.30 1.59 1.56 1.50 1.42 1.41 1.28 1.24 1.22 1.18 1.14 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 P:z P:z P:x P:y P:z P:x P:x P:x P:z P:y P:y P:z P:x P:z P:z P:z P:x P:x P:z P:y S P:y P:x -5.048 -5.048 -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 -5.048 -9.955 -6.581 -9.955 -9.955 0.67 0.67 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 0.67 1.33 1.00 1.33 1.33 160 159 68 70 73 27 61 35 38 29 45 32 45 151 63 109 73 66 158 66 229 63 32 C C O O O O O O O O O O O C O C O O C O H O O -9.922 2.00 1221 A 9.80 9.04 3.25 2.97 2.61 2.53 1.95 1.94 1.83 1.74 1.72 1.70 1.68 1.47 1.45 1.38 1.28 1.21 1.18 1.12 1.09 1.07 1.03 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z S P:y S S P:z P:x S S P:x P:x P:z P:z P:z S P:x P:z P:y P:y P:y P:x -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -9.955 -6.581 -6.581 -5.048 -9.955 -6.581 -6.581 -9.955 -9.955 5.519 5.519 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -5.048 -5.048 0.67 0.67 0.67 0.67 0.67 1.00 1.33 1.00 1.00 0.67 1.33 1.00 1.00 1.33 1.33 0.00 0.00 1.33 1.00 1.33 1.33 1.33 1.33 0.67 0.67 160 159 151 109 158 229 70 228 219 150 68 319 320 27 35 159 160 38 317 61 73 45 29 157 149 C C C C C H O H H C O H H O O C C O H O O O O C C -9.910 2.00 1222 A 11.98 10.90 4.28 3.58 3.09 2.93 2.78 2.59 2.43 2.41 2.32 2.31 2.17 2.12 1.97 1.89 1.71 1.71 1.61 1.54 1.49 1.48 1.38 1.15 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 P:x P:x P:x P:y S P:z P:x S P:y P:y S S P:z S P:x S P:x P:x P:z P:x S S P:z P:z S S -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 5.519 -5.048 -5.048 5.519 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.00 0.67 0.67 0.00 1.00 1.00 0.67 0.67 1.00 1.00 121 120 97 124 266 123 119 268 123 98 267 203 124 201 123 257 121 124 115 120 202 263 122 120 258 256 C C C C H C C H C C H H C H C H C C C C H H C C H H -9.900 2.00 1223 A 10.68 8.98 4.79 3.95 3.14 3.00 2.86 2.73 2.68 2.64 2.36 2.31 2.17 2.14 1.97 1.89 1.63 1.60 1.59 1.56 1.55 1.43 1.41 1.34 1.32 1.28 1.26 1.03 1.02 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 2 1 P:y P:y P:z S P:x P:y P:y P:z S S S P:z P:x P:x P:z P:x S S S P:y S P:y S S P:z P:y S P:y P:z -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 5.519 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 5.519 -5.048 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.00 0.67 168 169 169 196 104 166 167 104 363 195 188 168 164 169 166 168 187 357 190 168 342 104 351 362 167 165 344 169 165 C C C H C C C C H H H C C C C C H H H C H C H H C C H C C -9.897 2.00 1224 A 15.48 13.49 6.88 5.06 3.08 2.32 2.26 2.16 2.11 2.09 2.00 1.89 1.67 1.64 1.57 1.57 1.52 1.51 1.33 1.24 1.19 1.08 1.06 1.05 1.02 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 P:x P:x P:x P:x S P:x S S P:x P:x S S S P:x S P:x P:x P:y S P:y P:x P:x P:z P:x P:y -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 5.519 5.519 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 5.519 -5.048 5.519 -5.048 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.00 0.67 0.00 0.67 139 138 100 137 314 148 293 234 139 138 233 299 315 147 309 146 145 138 308 146 144 100 148 137 139 C C C C H C H H C C H H H C H C C C H C C C C C C -9.887 2.00 1225 A 6.61 5.69 4.63 4.55 4.43 4.23 3.20 2.98 2.96 2.88 2.81 2.80 2.75 2.15 2.10 1.95 1.84 1.79 1.72 1.25 1.10 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:z P:x P:x S P:z P:z P:z S P:z P:y S P:x P:y P:z S P:x P:z P:x P:x P:y P:z S -5.048 -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 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 0.67 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 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 130 127 126 211 129 112 133 216 128 129 214 94 130 125 287 131 131 132 133 128 132 283 C C C H C C C H C C H C C C H C C C C C C H -9.861 2.00 1226 A 7.82 6.38 6.01 5.13 4.32 4.00 3.96 3.22 2.23 1.99 1.97 1.94 1.93 1.81 1.61 1.60 1.59 1.51 1.36 1.26 1.23 1.22 1.13 1.12 1.07 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 2 1 2 1 1 1 P:x P:x P:y P:x S P:y P:x P:y S S P:y S P:x S P:z S S P:y P:x P:x P:y S P:x S P:x P:z P:x S -5.048 -5.048 -5.048 -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 -5.048 -5.048 -5.048 -6.581 5.519 -6.581 5.519 -5.048 -5.048 -6.581 0.67 0.67 0.67 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 0.67 0.67 0.67 1.00 0.00 1.00 0.00 0.67 0.67 1.00 121 120 124 119 200 123 97 98 268 263 97 244 118 203 123 256 205 122 116 123 115 250 120 265 119 124 117 258 C C C C H C C C H H C H C H C H H C C C C H C H C C C H -9.860 2.00 1227 A 8.34 6.10 5.84 5.72 5.63 5.08 4.75 3.66 3.17 3.02 2.85 2.39 2.04 2.00 1.80 1.72 1.69 1.37 1.36 1.19 1.13 1.12 1.11 1.08 1.07 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 2 1 1 1 2 2 1 1 P:z P:z P:x P:y P:x P:z S S P:z P:x P:y P:y P:z S S P:x P:y P:y P:y S P:z P:x S S P:z P:z P:z S -5.048 -5.048 -5.048 -5.048 -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 -5.048 -6.581 5.519 -5.048 -6.581 -6.581 5.519 5.519 -5.048 -6.581 0.67 0.67 0.67 0.67 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 0.67 1.00 0.00 0.67 1.00 1.00 0.00 0.00 0.67 1.00 172 171 106 172 171 170 343 193 106 172 171 161 163 347 345 170 163 170 162 359 172 163 341 344 106 171 162 346 C C C C C C H H C C C C C H H C C C C H C C H H C C C H -9.794 2.00 1228 A 8.53 6.67 5.30 5.20 4.59 4.40 4.35 4.05 3.41 3.22 3.16 2.81 2.73 2.44 2.32 1.65 1.65 1.62 1.37 1.26 1.22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 S P:x P:x S P:x P:z P:z P:x S P:x P:x S P:z P:x P:x S S P:y P:x P:x P:y -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 5.519 -5.048 -5.048 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.00 0.67 0.67 228 151 149 337 154 149 151 150 223 153 152 332 150 156 157 340 226 149 150 155 152 H C C H C C C C H C C H C C C H H C C C C -9.786 2.00 1229 A 4.49 3.54 3.49 3.36 3.31 3.30 3.28 3.21 3.01 2.96 2.79 2.68 2.38 2.34 2.29 2.26 2.16 2.13 2.08 2.03 1.93 1.68 1.47 1.38 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 S P:y P:z P:z S S P:z P:z P:y S P:z P:z P:z P:x P:z P:y P:y S S P:x P:z S P:z S P:y -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -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 -5.048 -6.581 -5.048 -6.581 -5.048 1.00 0.67 0.67 0.67 1.00 1.00 0.67 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 0.67 1.00 0.67 1.00 0.67 272 136 135 133 209 271 136 130 135 290 112 132 129 127 131 130 129 211 274 126 134 275 128 287 96 H C C C H H C C C H C C C C C C C H H C C H C H C -9.785 2.00 1230 A 6.50 6.14 5.77 5.45 4.23 3.82 3.80 3.13 2.75 2.39 2.34 2.26 2.18 1.99 1.64 1.48 1.44 1.40 1.24 1.15 1.14 1.12 1.11 1.09 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 1 1 1 P:y S P:y P:y P:y S S S S P:y P:x P:z P:z S P:y P:x P:y P:z P:z P:x P:x S P:z S S S -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 5.519 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 178 383 177 176 179 396 400 398 391 181 178 181 184 367 180 176 177 180 183 184 177 377 178 365 368 366 C H C C C H H H H C C C C H C C C C C C C H C H H H -9.780 2.00 1231 A 5.58 4.73 4.13 3.94 3.87 3.81 3.72 3.22 3.16 3.03 2.96 2.96 2.88 2.79 2.72 2.59 2.27 2.15 1.76 1.70 1.69 1.39 1.11 1.04 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 S P:y P:x P:x S P:x S P:x P:y P:y S S S P:x P:z S S P:x P:x P:x P:x S S S S -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -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 -6.581 -6.581 -6.581 -6.581 1.00 0.67 0.67 0.67 1.00 0.67 1.00 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 1.00 1.00 1.00 1.00 193 163 171 172 194 166 186 165 161 162 344 359 342 163 161 196 192 170 162 164 161 185 345 346 343 H C C C H C H C C C H H H C C H H C C C C H H H H -9.776 2.00 1232 A 9.24 6.58 6.51 5.73 4.19 4.08 3.96 3.56 3.05 2.93 2.66 2.59 2.45 2.32 2.15 2.01 2.00 1.91 1.69 1.38 1.37 1.27 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 S P:y P:y P:x P:y S S P:y P:x P:x S P:y S S S P:z P:z S P:z P:z P:y P:z S -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 -5.048 -5.048 5.519 -5.048 -6.581 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 0.67 0.67 0.00 0.67 1.00 247 114 115 115 113 255 200 121 114 113 202 120 248 267 265 114 119 246 113 115 114 121 264 H C C C C H H C C C H C H H H C C H C C C C H -9.760 2.00 1233 A 6.21 5.34 4.01 3.71 3.29 2.88 2.85 2.51 2.42 2.02 1.83 1.74 1.72 1.69 1.67 1.65 1.38 1.38 1.31 1.31 1.17 1.11 1.08 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 P:y P:z P:z P:x P:z P:z P:y P:y P:y P:y P:z P:z P:z P:y P:x P:z P:z P:z P:z P:y P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 70 45 35 66 29 73 32 63 68 27 61 68 27 68 35 30 65 67 64 71 42 73 31 40 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 -9.757 2.00 1234 A 2.68 2.66 2.43 2.27 1.96 1.91 1.86 1.82 1.82 1.58 1.54 1.52 1.48 1.44 1.42 1.34 1.30 1.29 1.25 1.24 1.23 1.23 1.21 1.21 1.17 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:x P:x P:z P:x P:x P:y P:x P:y P:z P:x P:z P:y P:z P:z P:y P:x P:z P:z P:y P:z P:y P:x P:y P:x P:z P:y P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 58 24 72 47 35 43 68 26 45 75 22 41 23 52 31 28 56 60 56 69 73 80 57 73 76 37 65 39 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 -9.753 2.00 1235 A 2.73 2.67 2.29 2.04 1.92 1.88 1.86 1.84 1.77 1.73 1.67 1.62 1.60 1.58 1.57 1.54 1.46 1.45 1.43 1.39 1.39 1.38 1.35 1.25 1.10 1.06 1.06 1.06 1.05 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 P:z P:y P:y P:z P:x P:z P:x P:y P:y P:y P:z P:y P:z P:y P:y P:x P:z P:z P:x P:y P:z P:y P:y P:z P:x P:z 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 -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 40 71 49 55 33 77 34 24 38 58 54 51 25 21 82 36 21 78 67 70 79 59 50 72 28 58 24 45 70 26 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 O -9.732 2.00 1236 A 9.54 7.92 7.45 7.41 5.08 3.34 2.76 2.72 2.57 2.45 2.27 2.10 2.07 2.03 1.96 1.87 1.64 1.62 1.55 1.51 1.49 1.43 1.31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 P:z P:z P:z S S P:x S S P:x S P:y P:x P:z S P:z P:x S S S S P:z P:x P:z -5.048 -5.048 -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 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 0.67 0.67 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 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 166 165 164 360 343 172 196 341 171 345 170 162 172 361 165 163 186 185 192 354 170 161 171 C C C H H C H H C H C C C H C C H H H H C C C -9.710 2.00 1237 A 5.22 5.20 4.83 4.73 4.57 3.68 3.61 3.47 3.14 2.86 2.34 2.15 2.00 1.89 1.80 1.67 1.52 1.46 1.37 1.27 1.15 1.08 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 S S P:y P:x S S S P:x P:x P:z S P:y P:z P:x S P:x P:y P:z P:x P:x -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 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 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 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 147 296 299 230 148 148 298 237 294 146 147 143 310 146 144 139 300 138 144 145 100 137 C H H H C C H H H C C C H C C C H C C C C C -9.680 2.00 1238 A 3.90 3.55 2.99 2.94 2.54 2.14 1.87 1.86 1.80 1.79 1.70 1.61 1.52 1.50 1.31 1.30 1.19 1.18 1.14 1.14 1.08 1.05 1.03 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 1 1 S P:z P:z P:z P:x S S P:x P:y S P:y S P:x P:y S P:y P:x P:x S P:x P:z S S P:x P:x -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -9.955 -5.048 -6.581 -5.048 -6.581 -9.955 -5.048 -6.581 -9.955 -5.048 -5.048 -6.581 -5.048 -9.955 -6.581 -6.581 -9.955 -5.048 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.33 0.67 1.00 0.67 1.00 1.33 0.67 1.00 1.33 0.67 0.67 1.00 0.67 1.33 1.00 1.00 1.33 0.67 332 153 152 154 154 319 333 55 158 338 160 320 21 159 317 22 157 153 225 156 56 340 226 23 155 H C C C C H H O C H C H O C H O C C H C O H H O C -9.675 2.00 1239 A 7.06 6.65 5.22 4.80 4.49 4.49 3.69 3.36 3.05 2.99 2.53 1.84 1.74 1.56 1.51 1.37 1.34 1.22 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 2 1 S P:z P:z P:x S P:z P:x P:z P:x P:z P:z S S S S S S P:y P:x P:z P:y -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 5.519 -5.048 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.00 0.67 287 127 126 125 211 131 127 133 126 132 125 206 214 213 286 291 210 133 135 126 132 H C C C H C C C C C C H H H H H H C C C C -9.673 2.00 1240 A 5.87 5.52 3.17 2.86 2.86 2.72 2.69 2.64 2.61 2.31 2.26 2.00 1.95 1.90 1.84 1.78 1.75 1.57 1.55 1.51 1.41 1.30 1.20 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:x P:x S S P:x P:y P:x P:y P:x P:x S P:x S P:x S P:x P:x S S S S P:y S S P:x -5.048 -5.048 -6.581 -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 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 0.67 0.67 1.00 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 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 181 180 390 399 175 173 174 174 184 183 387 90 381 182 366 173 179 394 386 385 384 175 380 391 89 C C H H C C C C C C H C H C H C C H H H H C H H C -9.670 2.00 1241 A 1.94 1.84 1.79 1.68 1.60 1.50 1.44 1.40 1.39 1.39 1.32 1.27 1.18 1.16 1.16 1.12 1.07 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:x P:x P:x P:x P:x P:y P:z P:x P:z P:z P:y P:x P:z P:z P:x P:x -9.955 -6.581 -9.955 -9.955 -5.048 -5.048 -9.955 -9.955 -9.955 -5.048 -5.048 -5.048 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 1.33 1.00 1.33 1.33 0.67 0.67 1.33 1.33 1.33 0.67 0.67 0.67 1.33 1.33 1.33 0.67 1.33 1.33 21 332 55 23 181 180 57 22 22 154 153 152 56 36 56 154 42 34 O H O O C C O O O C C C O O O C O O -9.668 2.00 1242 A 10.10 8.98 6.61 5.48 4.80 4.41 3.36 2.56 2.21 2.10 2.03 1.83 1.74 1.62 1.39 1.19 1.19 1.09 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 P:y S P:y S P:y P:z P:z P:z S P:x P:x S S P:y P:z P:x P:y S P:y P:y -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 5.519 -5.048 -5.048 5.519 -6.581 -5.048 -5.048 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.00 0.67 0.67 0.00 1.00 0.67 0.67 134 270 136 274 135 136 135 134 216 130 129 208 215 135 128 128 134 271 125 126 C H C H C C C C H C C H H C C C C H C C -9.658 2.00 1243 A 6.13 5.86 5.37 5.05 4.89 4.06 3.94 3.90 3.75 3.68 3.50 3.25 3.24 2.76 2.47 1.79 1.68 1.27 1.23 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 P:x P:x S S S P:x S S P:x P:x P:x P:y S P:y P:z P:z P:z S P:x P:x -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 5.519 5.519 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.00 0.00 113 116 244 199 264 114 243 255 117 118 115 117 265 118 114 115 113 248 114 117 C C H H H C H H C C C C H C C C C H C C -9.652 2.00 1244 A 4.59 4.08 3.91 3.82 3.49 3.45 2.63 2.53 2.37 2.35 2.33 2.19 1.92 1.64 1.43 1.39 1.39 1.38 1.37 1.34 1.31 1.06 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 S P:z P:z S P:y P:z P:y S P:y S P:z S P:z S S S S P:z P:y P:y P:x P:y S P:y -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 389 177 176 395 181 178 179 398 180 396 182 385 183 382 370 366 368 184 177 178 179 183 367 182 H C C H C C C H C H C H C H H H H C C C C C H C -9.647 2.00 1245 A 4.58 4.30 4.16 3.61 3.49 2.80 2.78 2.27 1.79 1.58 1.55 1.55 1.55 1.53 1.51 1.47 1.41 1.34 1.29 1.27 1.27 1.24 1.23 1.22 1.20 1.18 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 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:y P:z P:y P:z P:z P:x P:x P:z P:y P:y P:z P:x P:x P:y P:x P:x P:x P:y P:z P:y P:x P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 70 45 38 73 68 68 35 73 31 37 50 33 35 38 65 30 78 60 64 26 53 81 45 35 25 70 28 62 67 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 -9.642 2.00 1246 A 7.72 7.11 6.87 6.82 2.81 2.39 1.89 1.82 1.79 1.79 1.76 1.74 1.61 1.51 1.40 1.27 1.22 1.21 1.18 1.15 1.15 1.13 1.06 1.02 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:z P:z P:x P:z P:z P:z P:z S S S S P:z S S P:z P:z S P:y P:z P:y S S -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 5.519 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -7.353 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 293 147 146 148 146 138 137 147 139 314 296 294 297 142 308 299 85 103 233 138 141 137 315 234 H C C C C C C C C H H H H C H H N C H C C C H H -9.636 2.00 1247 A 2.17 2.15 1.99 1.87 1.86 1.84 1.75 1.60 1.58 1.58 1.35 1.34 1.24 1.23 1.23 1.22 1.21 1.17 1.16 1.13 1.13 1.07 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:z P:y P:z P:y P:z P:z P:z P:y P:y P:z P:x P:z P:z P:x P:z P:z 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 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -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 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 0.67 70 38 29 63 45 73 32 72 71 66 24 156 35 23 27 58 40 69 43 157 68 35 155 O O O O O O O O O O O C O O O O O O O C O O C -9.635 2.00 1248 A 6.07 5.20 4.61 4.08 3.82 3.68 3.66 3.65 3.50 3.02 2.37 2.24 1.34 1.25 1.19 1.17 1.11 1.08 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 P:x P:x P:x P:y S S P:y S P:y S S S S S P:y P:x P:x S S -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 5.519 -6.581 -6.581 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.00 1.00 1.00 156 157 155 150 218 337 151 225 149 224 220 336 340 335 155 151 156 331 227 C C C C H H C H C H H H H H C C C H H -9.632 2.00 1249 A 4.29 3.92 3.69 3.45 3.11 2.79 2.78 2.67 2.49 2.34 2.30 2.27 2.17 2.14 2.03 2.02 2.01 1.91 1.87 1.83 1.80 1.46 1.45 1.41 1.40 1.38 1.34 1.17 1.15 1.11 1.08 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 1 1 1 1 1 2 1 1 1 2 P:x P:x P:x S P:y S S S S P:x P:y P:x P:y P:z P:y P:y P:y S S P:z P:z S S S S P:z S S P:x P:z S P:x P:y -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 5.519 -5.048 -6.581 -5.048 5.519 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.00 0.67 1.00 0.67 0.00 116 118 117 205 122 261 242 198 244 123 118 124 98 114 124 117 123 203 268 120 119 200 243 248 266 121 251 255 117 115 199 113 122 C C C H C H H H H C C C C C C C C H H C C H H H H C H H C C H C C -9.618 2.00 1250 A 5.37 4.95 3.19 3.10 2.92 2.84 2.25 2.23 2.12 2.09 2.09 1.70 1.68 1.67 1.66 1.65 1.54 1.48 1.46 1.37 1.37 1.35 1.33 1.31 1.24 1.24 1.14 1.09 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 2 1 S P:z P:z P:z S P:z S S P:x P:x P:x P:y S P:x P:z S S P:y S P:z S P:y P:z P:z P:x S S P:z P:z -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 5.519 -5.048 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.00 0.67 240 140 141 142 233 137 231 241 142 148 141 144 238 147 138 306 237 145 230 139 299 140 103 143 101 295 297 140 144 H C C C H C H H C C C C H C C H H C H C H C C C C H H C C -9.614 2.00 1251 A 8.50 8.30 7.89 6.30 5.06 4.81 3.76 2.99 2.55 2.27 2.12 1.95 1.83 1.75 1.73 1.69 1.67 1.63 1.61 1.60 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 P:z S P:z S S S P:z P:x P:x P:y S P:x P:x P:y S P:z P:x S S P:z S -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 -6.581 5.519 -5.048 -6.581 -6.581 -5.048 -6.581 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 1.00 0.00 0.67 1.00 1.00 0.67 1.00 162 185 163 359 358 192 161 165 166 163 196 164 162 161 186 162 161 353 194 164 360 C H C H H H C C C C H C C C H C C H H C H -9.591 2.00 1252 A 5.64 4.79 4.72 4.71 4.61 4.29 4.19 3.36 3.19 3.06 3.05 2.57 2.42 2.36 2.27 2.06 2.02 2.01 1.73 1.67 1.64 1.38 1.36 1.14 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 1 1 1 2 S P:z P:z P:z S P:z P:z P:x S S S P:x P:x P:z S P:x S P:x P:x P:y S S S P:x P:x P:z -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -7.353 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 5.519 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.00 261 117 120 121 200 116 118 115 247 266 201 113 114 119 198 118 262 119 84 119 253 244 246 116 121 120 H C C C H C C C H H H C C C H C H C N C H H H C C C -9.581 2.00 1253 A 5.33 5.11 4.86 4.07 3.79 3.38 3.33 3.33 3.13 2.85 2.78 2.47 2.37 2.33 2.20 2.17 1.87 1.75 1.67 1.38 1.34 1.29 1.27 1.26 1.22 1.19 1.19 1.10 1.10 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 2 1 1 1 P:x P:x S P:y P:x S P:y P:y P:y S S P:y S S S P:y P:z S S P:z S S P:x S S P:z P:z P:x P:y P:z P:z -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 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 5.519 -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 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.00 0.67 0.67 0.67 128 129 216 134 130 208 126 125 136 270 274 135 289 214 215 127 128 282 290 132 209 292 112 212 280 129 130 129 95 131 133 C C H C C H C C C H H C H H H C C H H C H H C H H C C C C C C -9.569 2.00 1254 A 4.77 3.42 2.79 2.52 2.42 2.38 2.27 2.24 2.13 2.06 1.97 1.88 1.85 1.76 1.74 1.68 1.67 1.60 1.53 1.48 1.44 1.20 1.13 1.12 1.10 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 S S P:z P:x P:z S S P:x P:x P:z S P:x P:x P:x P:z S P:x P:x S S P:y P:x S P:x P:y S -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 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 0.67 0.67 1.00 368 367 183 175 174 392 391 89 174 175 384 181 90 180 184 387 173 179 385 370 184 182 400 184 183 375 H H C C C H H C C C H C C C C H C C H H C C H C C H -9.561 2.00 1255 A 7.95 6.95 6.45 5.30 5.17 5.14 4.15 4.06 3.98 3.68 3.39 2.14 1.77 1.68 1.58 1.31 1.20 1.11 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 S S P:y P:z P:y S S S P:z P:y S P:z P:y P:y S P:x S P:x S P:z P:y -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 1.00 1.00 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 0.67 1.00 0.67 1.00 0.67 0.67 338 220 150 153 151 221 227 336 154 149 333 152 159 158 321 155 323 156 225 149 160 H H C C C H H H C C H C C C H C H C H C C -9.556 2.00 1256 A 1.55 1.41 1.35 1.34 1.34 1.31 1.28 1.24 1.20 1.19 1.19 1.16 1.14 1.12 1.06 1.05 1.04 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 P:z P:y P:y S S P:x P:x P:y S P:z P:z P:y S S P:x P:y P:y P:z P:z P:z -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -9.955 -6.581 -9.955 -5.048 -5.048 -6.581 -6.581 -9.955 -5.048 -5.048 -9.955 -9.955 -5.048 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.33 1.00 1.33 0.67 0.67 1.00 1.00 1.33 0.67 0.67 1.33 1.33 0.67 142 145 143 391 238 102 145 37 296 37 103 173 386 392 68 174 141 79 22 180 C C C H H C C O H O C C H H O C C O O C -9.555 2.00 1257 A 2.17 1.98 1.90 1.83 1.78 1.70 1.63 1.62 1.57 1.55 1.47 1.39 1.38 1.36 1.36 1.35 1.30 1.24 1.24 1.20 1.18 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:y P:z P:y P:x S P:z P:y S P:y P:z P:x P:y P:y P:y P:z P:y P:y P:y P:z P:y -6.581 -6.581 -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 -5.048 -5.048 -9.955 -9.955 -5.048 -9.955 -5.048 1.00 1.00 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 0.67 0.67 1.33 1.33 0.67 1.33 0.67 392 386 145 142 173 102 393 174 143 238 174 103 145 175 144 141 175 71 49 140 40 102 H H C C C C H C C H C C C C C C C O O C O C -9.548 2.00 1258 A 8.63 8.42 6.84 6.56 4.32 3.48 3.20 3.02 2.22 2.15 2.11 2.10 1.95 1.85 1.74 1.50 1.29 1.24 1.12 1.11 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 P:z P:z P:z S S P:y P:y S S S P:z S P:z S P:z S P:y P:x P:x P:z -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 5.519 -6.581 5.519 -6.581 -5.048 -5.048 -5.048 -7.353 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.00 1.00 0.00 1.00 0.67 0.67 0.67 1.00 167 168 169 188 363 171 172 190 351 344 104 357 168 342 167 343 170 165 166 86 C C C H H C C H H H C H C H C H C C C N -9.540 2.00 1259 A 6.36 2.40 2.12 2.00 1.86 1.83 1.83 1.59 1.57 1.55 1.49 1.33 1.29 1.29 1.22 1.21 1.19 1.12 1.06 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:y P:y P:y P:x P:z P:z P:x P:z P:z P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 72 52 54 49 57 80 43 62 47 23 76 78 73 77 69 82 60 45 71 O O O O O O O O O O O O O O O O O O O -9.533 2.00 1260 A 5.64 5.27 4.63 4.57 4.30 4.02 4.01 3.35 3.15 2.96 2.87 2.72 2.53 2.52 2.48 2.24 1.98 1.82 1.82 1.80 1.72 1.70 1.53 1.45 1.22 1.14 1.14 1 1 1 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 S P:x S S P:x P:x P:x P:y S S S S P:z P:y S P:y P:x P:y P:z S S S P:y S S -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 198 123 205 122 268 242 116 124 117 122 203 262 259 267 117 123 202 120 118 124 118 244 251 266 121 201 254 H C H C H H C C C C H H H H C C H C C C C H H H C H H -9.530 2.00 1261 A 2.64 2.42 2.39 2.38 2.27 2.01 1.91 1.83 1.69 1.69 1.52 1.38 1.37 1.37 1.35 1.33 1.32 1.27 1.16 1.11 1.10 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 1 P:z S P:x P:y P:z P:y P:z P:z S P:x P:y P:z S S S P:z P:z S S S P:z S P:z -9.955 -6.581 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -5.048 -6.581 -6.581 -6.581 -9.955 -5.048 -6.581 -6.581 -6.581 -9.955 -6.581 -5.048 1.33 1.00 1.33 1.33 0.67 1.33 1.33 1.33 1.00 1.33 1.33 0.67 1.00 1.00 1.00 1.33 0.67 1.00 1.00 1.00 1.33 1.00 0.67 40 391 69 51 180 71 69 65 368 35 64 181 386 367 400 21 183 384 389 390 38 393 184 O H O O C O O O H O O C H H H O C H H H O H C -9.525 2.00 1262 A 4.53 3.50 3.36 3.00 2.89 2.62 2.32 2.26 2.21 2.01 1.96 1.50 1.50 1.33 1.23 1.20 1.16 1.15 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 P:x P:y P:z P:y P:z P:y P:x P:x P:z P:y P:x P:z P:z P:z P:x P:z P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 43 28 62 72 34 39 60 34 37 26 67 26 45 31 43 36 36 73 73 33 O O O O O O O O O O O O O O O O O O O O O -9.523 2.00 1263 A 4.99 3.75 2.79 2.75 2.60 2.60 2.45 2.33 2.22 2.21 2.19 2.18 2.08 2.07 1.76 1.76 1.57 1.57 1.57 1.54 1.44 1.44 1.37 1.23 1.12 1.08 1.06 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:z P:x P:x P:z P:y P:y P:y P:x P:x P:y P:z P:z P:y P:y P:x P:y P:x P:y P:z P:x P:x P:z P:z P:y P:x 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 -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 40 42 44 37 64 71 33 59 39 44 67 30 36 25 68 42 25 38 70 35 30 36 59 69 31 65 31 37 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 -9.515 2.00 1264 A 5.14 4.83 3.72 3.28 2.98 2.82 2.65 2.63 2.51 2.24 2.04 1.96 1.96 1.91 1.82 1.81 1.78 1.77 1.77 1.70 1.64 1.62 1.56 1.44 1.39 1.38 1.35 1.24 1.19 1.16 1.15 1.13 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 1 1 1 1 1 S P:z S S P:z P:y P:x P:y S P:z S S P:y S P:y P:y S P:y S P:y P:x P:x P:z P:z S P:y S P:z S S S P:z S P:y S -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -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 -5.048 -6.581 -5.048 -6.581 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 1.00 0.67 0.67 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 0.67 1.00 0.67 1.00 256 114 264 263 115 120 113 114 267 93 268 259 117 199 118 121 202 119 245 115 123 122 116 113 262 113 243 117 261 198 200 118 203 98 258 H C H H C C C C H C H H C H C C H C H C C C C C H C H C H H H C H C H -9.491 2.00 1265 A 5.89 5.26 4.14 3.80 3.11 2.99 2.69 2.46 2.31 2.27 2.08 2.08 1.91 1.87 1.87 1.80 1.66 1.64 1.63 1.51 1.43 1.33 1.33 1.22 1.21 1.12 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 1 1 S P:x P:y P:y S P:y P:y S P:y P:x S S S P:x P:x S P:z P:z P:y P:y P:y P:z P:z P:y S P:x P:y P:z -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -7.353 -6.581 -5.048 -5.048 -5.048 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 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 0.67 0.67 223 152 153 152 320 154 159 338 158 153 228 221 317 154 149 322 149 150 155 157 160 160 153 87 339 151 156 151 H C C C H C C H C C H H H C C H C C C C C C C N H C C C -9.486 2.00 1266 A 7.69 5.71 4.56 4.18 3.43 2.95 2.83 2.63 2.53 2.47 2.40 2.12 2.12 2.06 1.95 1.93 1.88 1.86 1.67 1.41 1.32 1.28 1.28 1.24 1.21 1.18 1.16 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 S S P:y P:y S S P:x P:y S P:x P:y P:y P:x S S P:x S P:x S P:z S P:z P:z S P:x P:z S -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 297 295 314 138 147 234 316 144 139 236 147 148 137 148 232 308 145 233 101 293 137 230 146 147 239 141 148 296 H H H C C H H C C H C C C C H H C H C H C H C C H C C H -9.482 2.00 1267 A 8.66 7.91 6.27 4.84 4.01 3.97 3.65 3.26 3.00 2.75 2.57 2.42 2.30 2.26 2.22 1.95 1.65 1.55 1.48 1.39 1.35 1.35 1.29 1.06 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 P:y P:y S P:y S S P:y S P:y P:y S S S P:x S S P:z P:y P:y S P:z P:x P:x S P:y S -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 5.519 5.519 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.00 0.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 126 125 206 127 213 214 132 208 95 133 280 291 290 129 215 210 126 125 126 209 127 130 128 292 129 286 C C H C H H C H C C H H H C H H C C C H C C C H C H -9.460 2.00 1268 A 5.03 4.46 4.15 3.71 3.69 3.60 3.40 3.13 3.11 3.06 2.70 2.63 2.46 2.31 2.17 2.10 1.73 1.70 1.70 1.67 1.61 1.60 1.46 1.35 1.32 1.22 1.17 1.12 1.09 1.09 1.04 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 S P:x S S P:x P:z S P:z S P:x P:z P:z P:z S S P:z P:z P:z S S P:y P:y S S P:y P:z P:y S S S S -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -7.353 -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 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 164 345 171 360 343 170 166 364 165 341 172 162 171 170 363 191 172 163 86 346 196 167 168 357 190 170 161 169 354 193 361 185 C H C H H C C H C H C C C C H H C C N H H C C H H C C C H H H H -9.447 2.00 1269 A 6.51 5.86 5.61 5.15 4.05 3.70 3.65 3.04 2.28 2.03 2.01 1.99 1.94 1.82 1.82 1.58 1.54 1.40 1.40 1.39 1.34 1.26 1.26 1.23 1.21 1.18 1.15 1.08 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 1 P:y P:y S S P:y S P:z S P:z S S S S P:y S S P:y P:x S P:x S P:y P:y S P:x P:z S P:z -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 5.519 -6.581 -5.048 -5.048 -6.581 -5.048 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.00 1.00 0.67 0.67 1.00 0.67 158 159 340 319 160 226 156 220 157 324 321 334 227 150 336 338 109 156 333 149 323 151 159 218 155 152 228 153 C C H H C H C H C H H H H C H H C C H C H C C H C C H C -9.445 2.00 1270 A 11.92 8.41 8.34 5.35 4.78 3.98 3.93 3.25 2.70 2.63 2.46 2.37 1.77 1.69 1.58 1.49 1.40 1.39 1.33 1.27 1.19 1.14 1.13 1.10 1.09 1.08 1.07 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 2 S P:z S P:z S S P:y P:z S P:z P:y S S P:y S P:z P:z P:z S P:z P:x S S S P:y P:z S -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 5.519 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 3.073 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.00 197 123 204 124 260 266 123 122 201 120 122 205 251 124 267 123 121 117 198 116 98 202 262 257 120 118 197 H C H C H H C C H C C H H C H C C C H C C H H H C C H -9.435 2.00 1271 A 5.24 3.69 3.28 3.27 2.93 2.43 2.18 2.13 2.08 2.07 1.99 1.97 1.91 1.83 1.79 1.66 1.60 1.60 1.58 1.51 1.46 1.43 1.36 1.31 1.25 1.22 1.13 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 1 1 S S S P:y P:y P:z S P:y P:x P:y P:y P:z P:y P:z S S S P:z S S P:y S P:z P:y P:y S P:y P:x S -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -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 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 1.00 1.00 1.00 0.67 0.67 0.67 1.00 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 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 388 397 366 182 183 177 396 180 177 179 177 178 184 174 386 389 372 176 387 390 178 398 182 90 176 369 181 178 394 H H H C C C H C C C C C C C H H H C H H C H C C C H C C H -9.434 2.00 1272 A 9.87 6.20 5.66 4.87 4.25 4.07 2.80 2.41 2.38 2.27 2.12 2.06 1.94 1.77 1.37 1.31 1.28 1.25 1.24 1.17 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 S S S P:z P:y P:y P:y S S P:z P:z S S P:z P:y S P:z S S S P:z P:z S -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 387 380 394 174 174 173 175 386 392 175 173 374 388 177 89 390 176 397 393 381 180 178 399 H H H C C C C H H C C H H C C H C H H H C C H -9.427 2.00 1273 A 7.00 4.49 4.35 4.34 3.96 3.56 3.50 3.16 3.08 2.76 2.74 2.31 2.21 2.17 2.16 2.08 1.93 1.77 1.60 1.56 1.40 1.36 1.32 1.16 1.09 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 1 1 1 1 1 S P:z S S P:z P:x S S S P:x P:z S P:y S S P:y S P:x S P:y S P:z S S S P:y P:y -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 316 144 311 236 143 144 238 315 296 143 145 294 147 305 314 138 235 145 309 148 297 138 234 295 308 102 139 H C H H C C H H H C C H C H H C H C H C H C H H H C C -9.417 2.00 1274 A 11.62 8.75 6.71 5.70 4.69 4.32 3.30 3.24 3.14 2.58 2.50 2.28 2.00 1.83 1.54 1.46 1.43 1.30 1.25 1.23 1.13 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 2 1 1 1 1 S P:y S S S P:y P:x S P:y S S S S P:x S S P:x P:x S P:y P:x P:x S P:x -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 5.519 -5.048 -5.048 -6.581 -5.048 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.00 0.67 0.67 1.00 0.67 291 132 210 285 272 133 135 290 131 275 271 206 209 136 213 273 132 126 284 132 133 131 269 134 H C H H H C C H C H H H H C H H C C H C C C H C -9.411 2.00 1275 A 7.33 5.23 5.14 4.28 4.00 3.79 3.09 2.51 2.45 2.34 2.22 2.18 1.98 1.86 1.85 1.81 1.66 1.59 1.52 1.28 1.24 1.17 1.14 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 1 1 S S S P:y S S P:y P:x S P:y P:y P:x P:x P:y P:z P:z P:x S S P:y P:x S S P:y S P:y -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -7.353 -6.581 -6.581 -5.048 -6.581 -5.048 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 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 1.00 0.67 364 187 191 165 345 195 166 162 341 162 163 161 105 107 162 171 163 346 344 171 86 362 196 105 342 164 H H H C H H C C H C C C C C C C C H H C N H H C H C -9.406 2.00 1276 A 6.48 5.02 5.01 4.80 3.88 3.81 3.46 3.40 3.25 3.13 3.09 2.91 2.89 2.85 2.50 2.44 2.36 1.97 1.92 1.90 1.73 1.56 1.27 1.21 1.20 1 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 S S P:y S S P:z P:z P:z P:y S S P:y S S P:y S P:z P:z P:z P:z P:y P:y S P:z -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -7.353 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 198 256 267 120 262 199 114 117 93 117 242 202 119 263 258 121 243 113 116 115 118 99 118 254 84 H H H C H H C C C C H H C H H C H C C C C C C H N -9.400 2.00 1277 A 7.98 4.95 4.13 3.45 2.93 2.84 2.69 2.46 2.34 2.13 2.02 2.01 1.94 1.62 1.53 1.52 1.27 1.18 1.17 1.11 1.09 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S P:y P:x P:y P:z P:y S P:y S P:z P:y P:y S P:y S S S P:y P:x S -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -9.955 -6.581 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.33 1.00 389 382 395 183 177 177 182 182 366 178 369 183 184 176 365 179 376 391 388 180 31 370 H H H C C C C C H C H C C C H C H H H C O H -9.395 2.00 1278 A 10.10 7.09 6.81 4.71 4.29 3.24 3.20 2.25 1.93 1.92 1.88 1.87 1.78 1.73 1.61 1.53 1.32 1.25 1.23 1.19 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 1 1 1 S P:x S S P:x S P:y P:x P:z S S S P:y P:z S P:y S S P:x P:y P:x P:x P:x -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -7.353 -5.048 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 273 135 269 207 136 217 129 96 129 288 206 208 130 134 274 136 215 272 131 135 126 88 95 H C H H C H C C C H H H C C H C H H C C C N C -9.392 2.00 1279 A 11.93 7.66 7.02 5.39 4.28 3.82 3.47 2.97 2.44 2.22 2.10 1.96 1.51 1.51 1.46 1.44 1.41 1.33 1.32 1.31 1.28 1.14 1.08 1.08 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 S S P:x S S P:y P:x S P:y P:y S P:x P:x P:z P:x S P:y P:z S P:y S P:x P:z S S -6.581 -6.581 -5.048 -6.581 -6.581 -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 -5.048 -6.581 5.519 -5.048 -6.581 3.073 1.00 1.00 0.67 1.00 1.00 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 0.67 1.00 0.00 0.67 1.00 0.00 362 189 168 356 364 168 169 191 167 169 363 167 162 104 161 188 162 167 351 163 190 168 162 344 362 H H C H H C C H C C H C C C C H C C H C H C C H H -9.387 2.00 1280 A 5.27 4.56 4.49 4.18 3.63 3.53 2.87 2.39 2.38 2.36 2.29 2.24 2.03 1.88 1.81 1.73 1.43 1.22 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:y P:y P:x P:z P:x P:z P:z P:z P:y P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 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 31 65 25 33 64 28 60 26 67 59 62 60 67 62 26 59 28 O O O O O O O O O O O O O O O O O O -9.379 2.00 1281 A 11.64 7.64 6.33 6.14 5.75 3.63 3.61 3.46 2.95 2.00 1.97 1.90 1.71 1.63 1.40 1.21 1.20 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S P:x P:z P:x S P:z P:z S P:x P:z S P:z P:x P:z P:x P:x -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 219 229 220 150 150 151 227 151 111 336 111 149 320 109 159 158 149 160 H H H C C C H C C H C C H C C C C C -9.356 2.00 1282 A 5.67 5.14 4.61 2.91 2.72 2.70 2.69 2.68 2.68 2.61 2.60 2.56 2.33 1.89 1.62 1.56 1.56 1.46 1.45 1.19 1.10 1.09 1.08 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 2 1 1 1 1 1 P:z P:z S P:z S S P:y P:y S S S P:z P:z S S P:y P:z P:x S P:x P:z P:x S S P:x S -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 5.519 -5.048 -6.581 -6.581 -5.048 -6.581 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.00 0.67 1.00 1.00 0.67 1.00 138 137 315 139 240 235 140 141 309 231 233 140 141 302 313 142 100 141 241 140 138 146 232 307 148 312 C C H C H H C C H H H C C H H C C C H C C C H H C H -9.348 2.00 1283 A 3.25 2.99 2.35 2.30 2.10 1.97 1.95 1.76 1.58 1.55 1.54 1.53 1.38 1.31 1.29 1.25 1.24 1.23 1.23 1.20 1.18 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:x S P:y P:z P:x P:y S S P:y P:x P:x P:z P:y S S P:x P:y P:x P:y P:x P:y P:z -9.955 -6.581 -9.955 -9.955 -9.955 -5.048 -6.581 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -6.581 -9.955 -5.048 -9.955 -5.048 -5.048 -9.955 -9.955 1.33 1.00 1.33 1.33 1.33 0.67 1.00 1.00 1.33 1.33 1.33 1.33 1.33 1.00 1.00 1.33 0.67 1.33 0.67 0.67 1.33 1.33 36 187 39 57 41 165 195 186 23 34 50 39 26 345 344 78 107 28 166 165 41 49 O H O O O C H H O O O O O H H O C O C C O O -9.342 2.00 1284 A 4.97 4.76 2.87 2.69 2.31 2.30 2.26 2.00 1.90 1.87 1.41 1.35 1.34 1.33 1.32 1.27 1.24 1.21 1.19 1.08 1.02 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 P:x S P:z P:y P:x P:y S S P:y S S P:y P:y P:x P:x -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -9.955 -6.581 -5.048 -9.955 -9.955 -9.955 -6.581 -6.581 -5.048 -6.581 -6.581 -9.955 -9.955 -5.048 -9.955 1.00 0.67 1.00 1.00 0.67 1.00 1.33 1.00 0.67 1.33 1.33 1.33 1.00 1.00 0.67 1.00 1.00 1.33 1.33 0.67 1.33 218 156 224 340 157 335 21 339 155 22 55 56 226 334 153 222 321 55 52 159 42 H C H H C H O H C O O O H H C H H O O C O -9.338 2.00 1285 A 3.81 2.57 2.45 2.10 1.97 1.92 1.80 1.66 1.61 1.57 1.56 1.52 1.45 1.20 1.19 1.17 1.13 1.09 1.08 1.04 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 S P:y S S S P:y S P:y P:y P:y P:x P:y P:x P:y P:y S P:z S P:z S S P:y -6.581 -5.048 -6.581 -6.581 -6.581 -9.955 -6.581 -9.955 -5.048 -5.048 -9.955 -9.955 -5.048 -9.955 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -9.955 1.00 0.67 1.00 1.00 1.00 1.33 1.00 1.33 0.67 0.67 1.33 1.33 0.67 1.33 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.33 187 165 195 186 345 22 344 23 107 166 78 56 165 39 171 194 171 341 156 218 342 79 H C H H H O H O C C O O C O C H C H C H H O -9.336 2.00 1286 A 3.09 2.81 2.76 2.66 2.21 2.15 1.73 1.56 1.44 1.39 1.34 1.26 1.17 1.10 1.07 1.05 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z S P:y P:x S S P:z S P:z P:y S P:z P:z P:x S -9.955 -9.955 -5.048 -6.581 -9.955 -9.955 -6.581 -6.581 -9.955 -6.581 -5.048 -9.955 -6.581 -9.955 -5.048 -9.955 -6.581 1.33 1.33 0.67 1.00 1.33 1.33 1.00 1.00 1.33 1.00 0.67 1.33 1.00 1.33 0.67 1.33 1.00 34 36 156 218 55 42 340 224 21 187 157 76 335 57 155 67 339 O O C H O O H H O H C O H O C O H -9.330 2.00 1287 A 4.06 3.93 3.83 3.04 2.67 2.24 2.15 2.08 2.04 1.88 1.74 1.61 1.42 1.36 1.32 1.07 1.02 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:z P:x P:x P:z P:z P:x P:y P:x P:y P:x P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 55 56 22 80 21 42 23 46 51 21 31 81 57 57 59 82 41 O O O O O O O O O O O O O O O O O -9.326 2.00 1288 A 9.17 5.49 5.00 4.94 4.39 4.14 2.97 2.74 2.60 2.26 2.16 2.11 2.09 2.07 2.01 1.87 1.78 1.55 1.47 1.43 1.32 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S P:y P:z S S P:y P:z P:x S P:y S S S P:x P:z S P:x P:x S S -6.581 -6.581 -6.581 -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 -5.048 -5.048 -6.581 -6.581 1.00 1.00 1.00 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 0.67 0.67 1.00 1.00 207 288 217 129 129 208 273 128 128 135 289 130 269 292 215 126 130 286 136 127 212 274 H H H C C H H C C C H C H H H C C H C C H H -9.320 2.00 1289 A 4.65 3.39 3.13 2.99 2.46 2.24 2.22 2.08 1.95 1.83 1.53 1.45 1.44 1.27 1.24 1.23 1.22 1.21 1.19 1.09 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 S S P:x P:x P:y S P:y P:y P:x P:x P:y P:x S P:z P:y S P:z P:y P:y S P:y P:z -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -9.955 -9.955 -9.955 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -9.955 -5.048 -6.581 -9.955 -9.955 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.33 1.33 1.33 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.33 0.67 1.00 1.33 1.33 388 397 177 178 179 383 180 56 57 21 181 91 398 177 183 377 176 22 182 390 23 73 H H C C C H C O O O C C H C C H C O C H O O -9.310 2.00 1290 A 8.15 4.99 4.63 3.22 3.22 2.81 2.58 2.52 2.34 2.25 2.16 1.87 1.83 1.75 1.67 1.65 1.63 1.57 1.40 1.40 1.35 1.32 1.31 1.21 1.20 1.19 1.17 1.12 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 1 1 1 1 1 S S P:y P:x P:y S P:x P:y S P:y P:y S P:y P:y P:x P:z S S P:y S S S P:y S P:x P:y P:y P:x P:y P:y -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -7.353 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 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 0.67 0.67 0.67 0.67 0.67 1.00 339 222 153 153 108 321 154 158 338 154 159 318 152 155 159 156 221 323 157 340 218 332 109 319 108 110 156 152 160 87 H H C C C H C C H C C H C C C C H H C H H H C H C C C C C N -9.304 2.00 1291 A 4.28 4.09 3.18 2.77 2.70 2.60 2.50 2.38 2.28 2.17 2.17 2.11 2.04 1.80 1.79 1.73 1.44 1.42 1.38 1.36 1.35 1.26 1.23 1.19 1.10 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 S S S P:x P:z S S P:y S S S S S P:z S P:y P:y S P:x S P:y P:x S P:x S P:z S -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 1.00 1.00 1.00 0.67 0.67 1.00 1.00 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 0.67 0.67 1.00 0.67 1.00 0.67 1.00 266 268 199 123 120 257 259 117 267 203 197 255 201 119 243 99 118 204 114 258 120 122 248 124 202 121 265 H H H C C H H C H H H H H C H C C H C H C C H C H C H -9.303 2.00 1292 A 3.43 2.89 2.57 1.60 1.51 1.38 1.36 1.34 1.17 1.09 1.08 1.04 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:y P:y P:x P:x P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 72 73 75 43 45 52 68 81 77 45 72 70 O O O O O O O O O O O O -9.298 2.00 1293 A 5.08 3.72 3.64 2.40 2.07 2.03 1.99 1.80 1.55 1.55 1.42 1.40 1.31 1.28 1.26 1.17 1.15 1.12 1.02 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 P:x P:y P:z P:x P:y P:z P:y P:y P:x P:x P:x 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 70 69 38 71 46 68 79 40 74 49 82 78 82 59 43 76 62 53 37 O O O O O O O O O O O O O O O O O O O -9.294 2.00 1294 A 4.62 2.71 2.43 2.26 2.25 2.18 2.06 1.85 1.78 1.74 1.66 1.66 1.61 1.54 1.52 1.45 1.42 1.41 1.40 1.38 1.35 1.34 1.29 1.29 1.23 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 P:y P:z P:z P:z P:y P:x P:z P:z P:y P:x P:x P:z P:z P:x P:z P:y P:z P:y P:x P:z P:z P:x 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 -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 71 40 22 21 43 35 57 24 51 68 43 58 56 74 55 32 23 72 51 67 25 48 72 48 37 64 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 -9.289 2.00 1295 A 5.41 2.66 2.23 2.19 2.08 1.94 1.82 1.76 1.76 1.67 1.61 1.59 1.48 1.46 1.45 1.44 1.41 1.40 1.33 1.30 1.28 1.24 1.19 1.15 1.13 1.09 1.06 1.04 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 1 1 1 1 1 1 1 P:x P:z P:z P:z P:z P:z P:z P:y P:z P:y P:y P:z P:z P:z P:z P:x P:z P:y P:z P:z P:x P:x P:y P:x P:y P:y P:y P:y P:z 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 37 69 58 56 55 23 24 69 57 37 21 22 38 72 50 33 30 22 60 21 55 57 24 28 70 54 43 71 27 58 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 -9.285 2.00 1296 A 3.18 2.92 2.86 2.56 2.42 2.10 1.79 1.77 1.76 1.73 1.70 1.65 1.54 1.53 1.46 1.43 1.39 1.35 1.30 1.25 1.23 1.19 1.13 1.11 1.10 1.05 1.04 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 1 1 1 1 1 1 1 1 P:y P:x P:z P:x P:x P:x P:y P:z P:z P:y P:z P:y P:y P:y P:y P:y P:y P:y P:y P:z P:x P:z P:x P:x 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 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -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 40 41 71 69 39 47 57 28 29 55 40 31 64 22 78 34 63 58 26 54 80 50 60 40 45 56 62 53 37 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 -9.275 2.00 1297 A 4.47 3.65 3.27 3.18 3.17 3.04 2.78 2.14 2.12 2.11 2.11 2.06 1.96 1.85 1.81 1.70 1.69 1.66 1.63 1.60 1.56 1.56 1.48 1.39 1.38 1.30 1.26 1.22 1.20 1.10 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 2 1 1 P:y S P:y P:y P:y P:x S S P:y S P:y S P:y S P:y P:x P:y S S S P:y S S S P:x S P:y S P:y S P:y -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -7.353 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 5.519 -6.581 -5.048 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 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 1.00 0.00 1.00 0.67 162 185 161 163 165 164 364 187 171 192 166 344 164 191 170 168 86 359 363 362 105 186 361 347 165 358 107 195 161 356 172 C H C C C C H H C H C H C H C C N H H H C H H H C H C H C H C -9.274 2.00 1298 A 5.17 5.07 3.98 3.82 3.19 2.94 2.64 2.54 2.47 2.43 2.40 2.17 2.14 2.14 2.12 1.84 1.82 1.67 1.66 1.60 1.58 1.52 1.49 1.43 1.30 1.24 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 S S S S S P:x S S P:z P:z P:x S S P:z P:y P:y P:z S P:x P:y P:y S S P:x P:x S P:z -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -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 -5.048 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 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 0.67 272 290 292 284 275 129 286 271 135 134 128 212 209 132 132 126 131 291 135 131 125 216 208 126 130 278 136 H H H H H C H H C C C H H C C C C H C C C H H C C H C -9.272 2.00 1299 A 3.76 2.93 2.93 2.90 2.90 2.85 2.40 2.21 1.93 1.83 1.78 1.57 1.55 1.50 1.49 1.47 1.45 1.37 1.35 1.35 1.34 1.30 1.27 1.27 1.26 1.24 1.23 1.17 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 S S P:x P:y S S S S S P:x P:y S P:x S S S S S S P:x S P:y P:z P:x P:x P:x P:y P:y S P:x -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -7.353 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 316 315 141 138 314 231 236 297 313 140 144 235 101 311 230 234 241 295 309 144 308 145 144 147 148 142 139 137 232 85 H H C C H H H H H C C H C H H H H H H C H C C C C C C C H N -9.267 2.00 1300 A 6.42 4.93 4.14 3.53 3.29 2.27 2.04 1.78 1.73 1.64 1.60 1.52 1.17 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S S S S P:x P:x S S P:z S P:y P:z -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -9.955 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.33 232 141 231 239 312 241 142 140 313 230 141 310 144 43 H C H H H H C C H H C H C O -9.254 2.00 1301 A 6.05 5.20 4.99 3.20 2.73 2.71 2.56 2.28 2.06 1.45 1.22 1.12 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S S P:x S S S P:x P:z S S S -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 159 321 320 318 160 317 323 322 158 180 219 391 390 C H H H C H H H C C H H H -9.245 2.00 1302 A 4.09 3.42 2.99 2.15 2.14 1.97 1.75 1.69 1.69 1.63 1.62 1.62 1.58 1.54 1.52 1.43 1.43 1.34 1.30 1.29 1.27 1.12 1.06 1.04 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 1 1 1 1 1 1 1 P:z S S S S P:z P:x S P:y P:x S S P:z S S P:z S P:z S P:z P:z P:z S P:z S P:z S -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -7.353 -6.581 -9.955 -6.581 -5.048 -6.581 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.33 1.00 0.67 1.00 180 390 391 386 399 181 159 400 176 92 396 368 179 320 381 177 321 92 383 183 174 83 393 73 385 176 384 C H H H H C C H C C H H C H H C H C H C C N H O H C H -9.226 2.00 1303 A 5.43 4.09 3.88 3.32 3.31 2.68 2.65 2.30 2.28 2.27 2.18 2.09 1.96 1.92 1.89 1.85 1.84 1.73 1.51 1.46 1.43 1.42 1.41 1.38 1.38 1.23 1.23 1.15 1.14 1.13 1.12 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 1 1 1 1 1 1 S S S S P:y S S S P:y P:y P:y S S P:x P:y S P:y S P:x S S P:y S S P:z P:z S S S P:y P:y S S S -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -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 -5.048 -5.048 -6.581 -6.581 -6.581 1.00 1.00 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 1.00 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 0.67 0.67 1.00 1.00 1.00 296 230 310 298 147 294 232 314 138 143 144 237 315 141 146 239 101 301 144 297 308 148 311 316 147 146 309 304 312 137 141 235 234 231 H H H H C H H H C C C H H C C H C H C H H C H H C C H H H C C H H H -9.209 2.00 1304 A 5.06 4.97 4.13 4.08 3.81 3.63 3.34 3.29 3.14 2.99 2.95 2.69 2.31 2.27 2.27 1.94 1.90 1.66 1.62 1.50 1.42 1.41 1.26 1.23 1.21 1.17 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 1 1 1 1 P:z S S P:z P:z P:z P:z P:z P:z S P:z S S S P:z S S P:z P:z S S S S P:z P:x P:y S -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 -6.581 -7.353 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 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 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 126 292 206 134 125 131 95 132 127 212 135 275 286 213 88 211 272 133 96 287 281 274 277 136 126 126 273 C H H C C C C C C H C H H H N H H C C H H H H C C C H -9.183 2.00 1305 A 4.63 4.00 3.96 3.65 3.59 3.51 3.32 3.18 3.11 3.01 2.96 2.85 2.60 2.19 1.91 1.89 1.69 1.59 1.59 1.56 1.51 1.36 1.28 1.26 1.21 1.17 1.14 1.13 1.11 1.09 1.06 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 1 1 1 1 S S S S P:x P:x S S P:x S P:x S P:x S P:y S P:x S P:y S S P:x S S S S P:z P:z P:x P:y S P:z -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -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 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 1.00 1.00 1.00 1.00 0.67 0.67 1.00 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 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 363 358 186 185 162 161 344 361 168 357 164 347 165 190 171 352 167 194 170 192 345 163 362 346 342 349 168 170 169 161 193 167 H H H H C C H H C H C H C H C H C H C H H C H H H H C C C C H C -9.177 2.00 1306 A 5.68 3.97 3.50 3.11 2.55 2.53 2.47 2.38 2.31 2.22 2.19 2.12 2.06 2.02 1.89 1.87 1.80 1.77 1.76 1.76 1.76 1.61 1.54 1.43 1.42 1.34 1.34 1.33 1.32 1.29 1.20 1.16 1.14 1.09 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 S P:y S S S S P:y S P:y P:y S P:x P:y S S S P:z P:y S S P:y S P:z S S S P:z P:x P:x P:z P:x P:y S S P:y -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -7.353 -6.581 -5.048 -6.581 -6.581 -6.581 -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 255 114 248 256 199 265 117 260 99 113 261 114 118 197 257 258 122 116 259 266 84 243 123 267 268 253 84 113 123 119 122 115 263 249 119 H C H H H H C H C C H C C H H H C C H H N H C H H H N C C C C C H H C -9.140 2.00 1307 A 3.87 3.12 2.76 2.69 2.56 2.44 2.40 2.29 1.93 1.81 1.81 1.41 1.34 1.25 1.18 1.17 1.08 1.07 1.07 1.05 1.04 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 P:y P:y P:z P:z P:z P:y P:y P:y P:z P:z P:y P:z P:z P:y P:y P:z P:z P:z P:y S S 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 -6.581 -6.581 -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 1.00 1.00 1.33 1.33 41 42 41 42 25 39 26 40 60 71 59 63 39 70 29 32 44 43 36 369 371 56 22 O O O O O O O O O O O O O O O O O O O H H O O -9.138 2.00 1308 A 8.50 6.65 5.12 3.82 3.55 3.28 2.70 2.54 2.49 2.20 1.99 1.89 1.86 1.73 1.66 1.47 1.45 1.32 1.28 1.25 1.08 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 P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:z P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 44 37 28 69 62 39 33 64 21 55 30 67 57 23 30 31 42 68 76 22 72 O O O O O O O O O O O O O O O O O O O O O O O -9.111 2.00 1309 A 4.31 3.98 3.05 2.49 2.28 2.19 2.10 1.99 1.95 1.81 1.81 1.80 1.80 1.71 1.67 1.61 1.42 1.40 1.32 1.24 1.20 1.16 1.15 1.13 1.09 1.08 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 S S S P:x P:x P:y S P:x P:z S S P:y P:z S S P:y P:x P:x P:x S S P:x P:y P:x S P:y P:y -6.581 -6.581 -6.581 -5.048 -7.353 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -9.955 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -9.955 -5.048 -6.581 -9.955 -9.955 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.33 0.67 0.67 0.67 1.00 1.00 0.67 1.33 0.67 1.00 1.33 1.33 369 371 368 92 83 183 370 179 183 379 365 182 182 385 386 41 177 176 181 367 389 180 26 175 381 39 40 H H H C N C H C C H H C C H H O C C C H H C O C H O O -9.088 2.00 1310 A 5.66 4.16 3.48 3.02 2.90 2.87 2.85 2.68 2.59 2.38 2.31 2.22 2.02 1.98 1.97 1.58 1.55 1.53 1.49 1.48 1.38 1.38 1.36 1.26 1.24 1.22 1.16 1.15 1.10 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 1 P:y P:z P:x P:y P:z P:x P:z P:z P:y P:y P:y P:z P:x P:z P:x P:y P:y P:x P:x P:x P:z P:x P:y P:y P:y P:z P:x P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 29 32 47 66 63 46 70 45 61 38 77 61 27 27 35 79 73 74 75 61 82 52 51 78 49 49 54 54 68 52 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 -9.067 2.00 1311 A 8.78 7.49 4.40 3.68 3.67 2.68 2.64 2.37 2.33 2.03 1.93 1.82 1.71 1.68 1.63 1.56 1.55 1.43 1.40 1.25 1.21 1.20 1.17 1.17 1.10 1.10 1.06 1.05 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 1 1 1 P:x P:x P:x P:y P:x P:x P:x P:z P:x P:z P:z P:x P:z P:y P:y P:y P:x P:z P:x P:x P:y P:y P:x P:z P:x P:x P:x 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 -9.955 -9.955 -9.955 -9.955 -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 61 27 76 48 39 48 33 72 36 76 73 41 54 82 49 43 28 48 34 67 78 45 32 45 66 50 52 77 46 82 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 -9.060 2.00 1312 A 6.77 6.50 2.65 2.61 2.53 2.47 2.43 2.37 2.29 2.15 2.01 1.71 1.66 1.65 1.65 1.58 1.50 1.48 1.44 1.37 1.29 1.28 1.24 1.19 1.19 1.18 1.15 1.14 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 P:y P:x P:z P:x P:x P:y P:x P:x P:z P:x P:y P:y P:z P:z P:z P:z P:y P:x P:x P:x P:y P:z P:z P:z P:y 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 -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 29 27 49 53 76 49 47 44 40 52 78 70 65 29 32 38 66 62 34 60 51 82 81 66 71 42 25 79 32 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 -9.058 2.00 1313 A 5.47 3.34 3.29 3.03 3.01 3.00 2.85 2.80 2.45 2.01 1.83 1.82 1.78 1.77 1.65 1.60 1.54 1.48 1.31 1.29 1.27 1.21 1.14 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 P:z P:y P:y P:x P:y P:x P:x P:z P:x P:x P:x P:y P:z P:z P:y P:y P:y P:y P:z P:y 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 81 53 78 32 77 27 61 32 46 59 47 32 82 37 29 51 54 71 48 64 37 48 33 28 53 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 -9.057 2.00 1314 A 4.89 4.14 3.99 3.53 3.35 3.16 3.11 2.85 2.61 2.56 2.23 2.02 1.80 1.73 1.71 1.55 1.53 1.47 1.45 1.43 1.21 1.17 1.14 1.14 1.13 1.07 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 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:y P:y P:z P:z P:y P:x P:x P:z P:z P:x P:y P:x P:x P:z P:x P:z P:x P:x P:y P:y P:z P:z P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 74 66 53 79 66 78 32 30 29 61 47 25 51 51 77 25 46 65 55 66 79 28 46 64 49 29 74 59 32 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 -9.051 2.00 1315 A 9.24 7.84 6.88 6.52 5.11 4.34 3.63 2.66 2.61 2.30 1.47 1.30 1.24 1.11 1.10 1.10 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:y P:y P:y P:x P:z P:z P:x P:x P:x P:z P:y 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 1.33 1.33 1.33 1.33 1.33 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 75 63 63 31 26 80 81 80 63 26 50 72 41 46 64 46 O O O O O O O O O O O O O O O O O -8.991 2.00 1316 A 4.15 3.73 3.30 3.27 3.20 3.08 2.68 2.55 2.31 2.11 2.05 2.05 2.00 1.99 1.97 1.94 1.65 1.65 1.54 1.52 1.52 1.40 1.28 1.20 1.17 1.15 1.14 1.06 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 P:x P:x P:y P:x P:z P:x P:y P:z P:x P:y P:z P:x P:z P:x P:z P:y P:y P:x P:z P:x P:x P:z P:y P:x P:x P:y 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 -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 47 46 51 75 52 74 49 77 61 70 54 68 79 82 38 82 80 35 29 80 27 73 45 52 54 63 79 29 78 77 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 -8.954 2.00 1317 A 4.82 4.74 4.43 3.92 3.61 3.23 3.21 3.18 2.98 2.70 2.68 2.55 2.46 2.44 2.31 2.26 2.19 2.09 1.65 1.63 1.52 1.45 1.32 1.26 1.25 1.23 1.16 1.15 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 P:y P:x P:x P:z P:x P:x P:y P:x P:y P:x P:z P:z P:x P:z P:z P:y P:y P:y P:y P:x P:x P:x P:x P:z P:z 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 -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 49 27 28 54 61 62 48 76 53 78 77 30 50 81 76 64 82 62 51 33 48 67 82 79 74 32 28 66 26 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 -8.952 2.00 1318 A 4.53 4.13 3.65 3.21 3.10 3.01 2.82 2.75 2.71 2.48 2.35 2.29 2.28 1.96 1.78 1.77 1.75 1.75 1.68 1.66 1.62 1.52 1.41 1.35 1.33 1.32 1.27 1.23 1.22 1.18 1.17 1.07 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 P:x P:x P:x P:z P:x P:x P:x P:y P:z P:x P:x P:y P:z P:x P:x P:z P:y P:y P:y P:y P:y P:z P:z P:z P:x P:z P:z P:x 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 -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 33 53 59 25 46 67 81 51 48 25 74 76 79 76 61 81 78 59 26 29 80 63 52 67 66 50 49 27 77 66 32 49 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 O O O O O O -8.942 2.00 1319 A 4.79 4.73 4.40 3.92 3.60 3.40 2.94 2.78 2.65 2.63 2.63 2.04 1.99 1.80 1.74 1.72 1.70 1.46 1.28 1.25 1.24 1.22 1.20 1.19 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 1 1 P:z P:z P:z P:y P:y P:y P:z P:x P:y P:y P:z P:y P:z P:z P:y P:y P:x P:z P:x P:z P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 66 29 50 78 31 80 52 47 64 63 65 53 81 30 75 26 75 60 61 79 51 70 80 79 74 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 -8.939 2.00 1320 A 4.04 3.91 3.11 2.83 2.66 2.58 2.44 2.21 2.11 2.11 2.08 1.92 1.82 1.79 1.72 1.72 1.68 1.66 1.62 1.54 1.50 1.46 1.42 1.38 1.33 1.33 1.32 1.29 1.24 1.19 1.17 1.11 1.08 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:z P:y P:y P:z P:z P:z P:x P:x P:x P:z P:x P:y P:x P:x P:z P:z P:y P:x P:z P:x P:x P:y P:z P:x P:x P:y P:x P:x P:z P:y P:x 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 -9.955 -9.955 -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 45 32 73 66 35 68 34 61 44 61 24 35 37 58 43 73 68 39 27 30 31 62 22 65 32 27 72 35 57 23 64 69 23 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 O O -8.937 2.00 1321 A 6.68 5.39 4.99 3.42 2.61 2.16 2.13 2.09 2.06 1.98 1.89 1.67 1.66 1.52 1.50 1.47 1.37 1.29 1.27 1.18 1.15 1.14 1.08 1.06 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 1 1 1 1 1 1 1 1 P:y P:y P:z P:z P:y P:z P:y P:z P:y P:y P:z P:y P:x P:y P:y P:y P:z P:y P:y P:z P:z P:y P:z P:z P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 63 38 70 29 40 38 55 71 33 25 21 32 36 42 24 68 42 27 73 55 27 22 59 45 36 68 58 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 -8.899 2.00 1322 A 4.03 3.46 3.19 3.18 2.97 2.67 2.60 2.54 2.37 2.14 2.06 2.06 2.00 1.89 1.87 1.79 1.75 1.73 1.67 1.66 1.56 1.48 1.47 1.44 1.44 1.43 1.41 1.31 1.24 1.11 1.06 1.04 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 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:z P:x P:y P:y P:x P:x P:z P:z P:y P:x P:y P:y P:z P:y P:z P:x P:y P:z P:x P:x P:z P:y P:y P:y P:x P:z P:x P:z 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 -9.955 -9.955 -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 73 48 78 72 50 45 43 43 75 48 49 76 33 77 24 24 71 40 72 54 57 39 60 76 70 23 31 45 38 28 82 44 67 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 -8.896 2.00 1323 A 4.97 4.16 3.92 2.97 2.65 2.48 2.42 2.33 2.10 2.00 2.00 1.84 1.82 1.79 1.60 1.46 1.41 1.32 1.31 1.28 1.27 1.25 1.23 1.10 1.10 1.09 1.09 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 1 1 P:x P:x P:x P:x P:y P:x P:z P:z P:y P:x P:z P:y P:z P:x P:y P:y P:y P:y P:z P:z P:x P:x P:x P:y P:x 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 -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 69 37 53 24 53 68 30 40 70 25 38 71 51 58 24 46 22 79 80 65 28 35 78 81 81 78 68 35 50 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 -8.887 2.00 1324 A 4.10 3.91 3.71 3.64 3.38 3.28 3.05 2.92 2.72 2.68 2.42 2.42 2.30 2.22 2.11 1.99 1.93 1.78 1.75 1.63 1.38 1.33 1.28 1.27 1.26 1.24 1.17 1.13 1.08 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 1 1 1 1 P:y P:y P:x P:y P:z P:y P:x P:z P:z P:y P:x P:x P:z P:z P:y P:x P:y P:y P:z P:z P:y P:z P:z P:z P:x P:z P:z P:x 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 -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 64 76 62 31 76 58 67 65 82 63 81 33 30 58 48 28 62 77 66 29 71 47 48 50 46 74 67 47 24 78 32 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 -8.884 2.00 1325 A 4.24 4.16 3.89 3.87 3.60 3.21 3.09 2.98 2.85 2.71 2.68 2.34 2.07 1.99 1.92 1.88 1.82 1.81 1.64 1.64 1.60 1.51 1.26 1.20 1.15 1.11 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 1 P:x P:x P:x P:x P:y P:x P:x P:z P:z P:x P:x P:y P:x P:x P:x P:y P:z P:y P:z P:y P:z P:y P:z P:z P:z P:x 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 -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 58 50 78 59 26 24 61 25 60 81 27 81 53 25 60 59 79 31 52 49 65 51 54 78 80 33 80 26 77 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 -8.838 2.00 1326 A 3.20 3.08 2.32 2.27 2.21 2.14 1.98 1.90 1.89 1.86 1.77 1.74 1.71 1.62 1.58 1.58 1.51 1.50 1.48 1.48 1.41 1.39 1.36 1.36 1.33 1.32 1.19 1.19 1.17 1.14 1.13 1.12 1.11 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 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:z P:y P:y P:x P:y P:z P:z P:x P:z P:y P:x P:z P:x P:y P:y P:y P:x P:z P:z P:y P:z P:x P:y P:y P:y P:z P:y P:z P:y 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 -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 79 39 44 67 51 33 47 36 74 72 46 73 74 75 32 31 62 66 34 41 28 77 49 65 66 43 76 45 36 64 58 58 46 70 75 74 65 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 -8.837 2.00 1327 A 3.35 2.77 2.66 2.53 2.42 2.31 2.21 2.10 2.10 2.08 2.02 1.86 1.78 1.75 1.74 1.59 1.59 1.54 1.38 1.35 1.33 1.31 1.29 1.29 1.25 1.23 1.18 1.11 1.09 1.07 1.07 1.07 1.06 1.04 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 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:y P:x P:x P:z P:x P:x P:x P:y P:y P:x P:x P:x P:z P:x P:x P:x P:y P:x P:y P:z P:x P:y P:x P:x P:y P:x P:y P:y 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 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -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 54 52 80 82 34 30 77 58 60 36 49 25 27 24 64 63 68 59 26 29 61 41 41 42 42 82 80 44 44 37 62 39 70 69 47 35 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 -8.782 2.00 1328 A 3.96 3.85 3.80 3.44 3.17 3.01 2.94 2.91 2.76 2.63 2.50 2.47 2.36 2.23 2.20 2.05 2.02 1.99 1.87 1.77 1.72 1.66 1.65 1.64 1.59 1.57 1.56 1.53 1.41 1.38 1.34 1.30 1.26 1.25 1.24 1.21 1.16 1.14 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 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:x P:y P:x P:y P:x P:z P:x P:x P:x P:y P:z P:y P:x P:x P:y P:z P:x P:z P:x P:x P:x P:z P:y P:z P:y P:z P:z P:z P:x P:x P:y 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 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -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 1.33 31 21 30 33 64 55 26 23 65 50 28 59 22 22 62 57 25 56 25 78 28 67 53 60 67 46 56 48 47 60 74 26 81 23 76 57 54 48 49 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 O -8.746 2.00 1329 A 2.77 2.74 2.74 2.70 2.63 2.54 2.54 2.53 2.49 2.36 2.03 2.01 2.00 1.99 1.97 1.95 1.94 1.94 1.92 1.86 1.83 1.68 1.66 1.52 1.50 1.42 1.32 1.31 1.30 1.28 1.25 1.24 1.24 1.21 1.18 1.16 1.14 1.14 1.12 1.12 1.10 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 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:x P:y P:z P:y P:y P:y P:x P:y P:z P:z P:x P:x P:z P:y P:z P:x P:z P:z P:y P:z P:y P:x P:z P:y P:z P:z P:x P:z P:z P:y P:y P:z P:z P:x P:y P:z P:y 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 -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 1.33 1.33 1.33 1.33 81 71 43 30 40 50 53 78 60 67 72 69 37 76 64 66 25 26 33 59 29 69 61 63 31 27 32 72 40 62 32 63 26 65 48 64 48 27 28 33 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 O O O O O O -8.744 2.00 1330 A 3.84 3.66 3.19 3.08 2.85 2.71 2.63 2.62 2.56 2.55 2.32 2.32 2.26 2.14 2.10 2.03 1.94 1.88 1.86 1.83 1.76 1.72 1.72 1.62 1.60 1.58 1.55 1.54 1.52 1.50 1.50 1.48 1.47 1.30 1.28 1.25 1.24 1.17 1.17 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 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:x P:y P:x P:x P:x P:y P:x P:z P:x P:y P:z P:z P:x P:x P:z P:y P:x P:x P:x P:y P:y P:y P:x P:y P:z P:z P:z P:x P:x P:y P:y P:z P:z P:y P:y P:z 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 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -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 1.33 1.33 1.33 1.33 55 65 31 28 64 21 57 62 56 59 30 78 26 25 56 33 23 60 75 81 67 53 59 62 22 50 48 22 67 76 25 60 57 76 74 47 54 65 82 23 80 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 O O O O O O O O O O O O -8.719 2.00 1331 A 5.25 3.66 3.48 3.34 3.10 2.90 2.90 2.89 2.58 2.54 2.52 2.48 2.33 2.05 1.83 1.79 1.61 1.45 1.44 1.43 1.42 1.40 1.36 1.32 1.30 1.27 1.21 1.15 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 1 1 1 P:x P:x P:y P:z P:y P:z P:z P:x P:z P:x P:y P:z P:y P:z P:y P:y P:y P:z P:y P:z P:y P:y P:z P:y P:z P:z 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 -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 36 41 44 49 77 82 74 42 80 34 54 44 46 47 39 41 34 39 78 52 79 52 81 80 51 46 75 76 67 50 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 -8.711 2.00 1332 A 5.65 5.43 4.48 4.45 4.04 3.85 3.74 3.47 3.18 3.00 2.15 2.03 1.92 1.62 1.52 1.50 1.47 1.47 1.33 1.26 1.25 1.23 1.21 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:y P:y P:z P:x P:z P:y P:z P:x P:z P:z P:y P:x P:x P:z P:y 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 -9.955 -9.955 -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 82 44 74 54 34 46 44 34 49 77 46 36 47 32 39 31 35 34 75 64 30 27 36 O O O O O O O O O O O O O O O O O O O O O O O -8.707 2.00 1333 A 5.62 5.53 3.88 3.61 2.72 2.67 2.29 2.29 2.22 2.14 2.06 2.02 1.89 1.81 1.69 1.58 1.50 1.45 1.44 1.35 1.34 1.34 1.34 1.22 1.17 1.16 1.11 1.09 1.07 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 P:x P:x P:z P:x P:y P:z P:y P:y P:z P:z P:x P:z P:y P:z P:x P:z P:y P:x P:y P:z P:y P:x P:y P:z P:y P:x P:x P:x 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 -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 41 42 80 36 79 51 29 52 79 39 75 47 39 49 52 63 33 59 41 52 80 39 38 77 44 25 30 74 47 77 51 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 -8.695 2.00 1334 A 5.28 3.90 3.48 2.99 2.88 2.70 2.66 2.33 2.29 2.14 2.07 1.89 1.83 1.61 1.60 1.59 1.55 1.54 1.48 1.48 1.42 1.41 1.30 1.23 1.22 1.20 1.19 1.12 1.12 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 1 1 1 1 1 1 P:x P:y P:x P:x P:x P:x P:y P:z P:y P:y P:z P:z P:z P:y P:z P:y P:x P:y P:x P:y P:z P:x P:y P:y 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 -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 42 39 36 64 31 41 33 39 34 79 51 47 75 59 59 77 21 68 55 75 49 34 56 22 47 44 23 44 64 37 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 -8.694 2.00 1335 A 4.21 4.13 4.13 3.83 3.63 3.48 3.38 2.82 2.62 2.60 2.60 2.48 2.38 2.18 2.06 2.01 1.97 1.97 1.97 1.92 1.85 1.72 1.71 1.56 1.50 1.42 1.38 1.38 1.35 1.32 1.29 1.21 1.21 1.20 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:y P:y P:z P:y P:z P:y P:z P:y P:z P:z P:z P:z P:y P:x P:y P:y P:y P:y P:z P:z P:y P:y P:z P:y P:y P:z P:y P:z P:z P:z P:x P:z 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 -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 25 70 45 73 62 26 38 67 33 66 67 28 29 59 63 40 60 60 71 32 66 32 43 72 63 62 28 43 72 29 71 33 40 62 39 26 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 -8.692 2.00 1336 A 4.99 4.63 3.12 3.00 2.86 2.76 2.54 2.52 2.30 2.19 2.02 1.87 1.81 1.69 1.66 1.60 1.52 1.44 1.43 1.27 1.27 1.26 1.26 1.24 1.23 1.15 1.14 1.14 1.12 1.12 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 1 1 1 1 1 P:x P:x P:x P:x P:z P:x P:x P:z P:z P:z P:x P:x P:z P:x P:x P:x P:z P:y P:y P:y P:x P:x P:z P:z P:x P:x P:y P:z P:y 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 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -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 30 65 69 37 61 31 42 27 68 35 60 64 28 72 35 26 67 68 61 41 59 40 79 34 41 43 27 32 25 64 36 51 52 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 -8.631 2.00 1337 A 4.23 4.22 4.07 3.87 3.81 3.33 3.09 2.90 2.76 2.49 2.34 2.13 2.03 1.99 1.95 1.92 1.88 1.78 1.78 1.77 1.77 1.75 1.69 1.69 1.58 1.41 1.41 1.25 1.15 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 1 P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y P:x P:y P:z P:z P:y P:z P:z P:x P:y P:x P:y P:z P:z P:x P:x P:y P:y 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 -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 30 65 31 64 44 34 39 33 25 42 41 60 59 28 41 67 67 42 26 62 36 36 59 26 28 62 60 39 33 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 -8.621 2.00 1338 A 7.45 4.36 3.95 3.59 3.08 2.70 2.66 2.49 2.43 2.24 2.16 2.07 2.04 2.02 1.93 1.90 1.87 1.84 1.75 1.69 1.67 1.66 1.62 1.49 1.35 1.34 1.32 1.20 1.17 1.12 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 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:y P:x P:z P:z P:y P:y P:x P:z P:z P:y P:z P:y P:x P:z P:y P:z P:y P:x P:z P:z P:x P:y P:z P:y P:y P:y P:z P:y 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 -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 21 23 34 44 36 74 82 54 46 41 44 39 29 47 34 28 63 55 54 39 33 23 30 39 21 49 24 75 31 32 49 77 64 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 -8.619 2.00 1339 A 9.16 7.03 6.04 4.14 3.92 3.28 3.21 2.66 2.66 2.65 1.91 1.85 1.84 1.80 1.75 1.67 1.46 1.32 1.29 1.28 1.21 1.19 1.15 1.15 1.13 1.11 1.10 1.09 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 1 1 1 1 1 1 1 P:z P:y P:x P:x P:y P:y P:z P:y P:z P:x P:z P:z P:x P:z P:y P:x P:y P:z P:y P:z P:x P:y P:y P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 22 22 42 24 23 26 23 31 52 41 47 79 36 25 79 23 51 36 80 80 35 34 41 77 51 44 48 51 39 49 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 -8.614 2.00 1340 A 10.71 10.46 7.71 7.21 4.62 4.13 3.90 2.85 2.77 2.42 2.38 1.96 1.69 1.31 1.28 1.28 1.26 1.25 1.21 1.12 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 P:z P:y P:x P:x P:y P:z P:x P:y P:z P:z P:x P:y P:x P:x P:y P:z 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 -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 56 57 56 58 56 57 22 24 22 60 65 68 23 42 69 80 23 76 59 72 59 75 O O O O O O O O O O O O O O O O O O O O O O -8.612 2.00 1341 A 14.79 12.00 8.97 6.65 5.13 4.50 3.25 2.80 2.55 2.20 1.96 1.87 1.51 1.41 1.38 1.35 1.27 1.25 1.13 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:z P:y P:y P:y P:z P:z P:y P:z P:y P:z P:y P:z P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 55 21 57 55 23 58 24 58 56 71 24 21 23 22 40 64 57 70 72 O O O O O O O O O O O O O O O O O O O -8.505 2.00 1342 A 11.32 8.41 4.86 4.47 4.42 3.89 3.82 3.41 3.00 2.90 2.87 2.59 2.23 2.19 2.11 2.04 1.82 1.81 1.74 1.60 1.60 1.51 1.44 1.34 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 P:z P:y P:x P:x P:y P:x P:x P:y P:z P:z P:x P:z P:y P:x P:y P:x P:z P:x P:y P:z P:x P:y P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 43 72 31 72 33 37 65 25 45 59 67 67 73 69 65 33 69 43 40 71 30 69 67 64 59 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 -8.501 2.00 1343 A 11.17 9.76 5.68 4.96 4.71 3.99 3.94 3.69 3.63 3.24 3.03 2.80 2.66 2.64 2.38 2.24 1.92 1.86 1.73 1.51 1.15 1.09 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:x P:x P:x P:y P:z P:x P:y P:x P:z P:y P:z P:y P:z P:x P:z P:z P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 71 37 62 30 64 60 26 28 69 69 28 38 70 25 37 71 69 59 62 26 35 O O O O O O O O O O O O O O O O O O O O O O -8.400 2.00 1344 A 6.19 5.15 3.99 3.72 2.99 2.58 2.57 2.51 2.48 2.38 2.38 2.35 2.05 2.01 1.97 1.91 1.89 1.88 1.86 1.78 1.72 1.63 1.53 1.51 1.50 1.47 1.35 1.30 1.27 1.16 1.13 1.09 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 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:y P:y P:y P:z P:z P:z P:z P:z P:z P:z P:y P:y P:x P:z P:z P:z P:y P:y P:z P:y P:z P:z P:y P:z P:z P:z P:y P:x P:y P:y 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 -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 39 44 41 36 42 34 63 34 32 45 70 36 61 29 38 42 27 68 35 73 66 29 61 41 66 68 38 42 73 27 34 35 32 30 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 O O O O O O -8.327 2.00 1345 A 5.04 4.81 3.75 3.59 3.32 3.16 3.07 2.98 2.89 2.80 2.68 2.55 2.51 2.21 2.11 2.03 1.94 1.93 1.85 1.84 1.75 1.74 1.62 1.58 1.57 1.54 1.48 1.41 1.41 1.38 1.33 1.28 1.27 1.17 1.13 1.07 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 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:x P:y P:x P:y P:y P:x P:y P:z P:x P:z P:z P:z P:z P:y P:z P:x P:y P:z P:z P:z P:z P:z P:x P:y P:z P:y P:y P:z P:x P:y 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 -9.955 -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 43 45 72 73 31 42 44 33 36 65 25 32 37 35 59 68 66 68 67 72 66 73 42 61 27 36 67 32 26 60 69 69 69 61 45 65 39 33 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 -8.324 2.00 1346 A 6.21 5.31 5.24 4.66 4.54 4.39 3.56 2.93 2.78 2.75 2.34 2.31 2.25 2.20 2.12 2.07 1.82 1.71 1.65 1.61 1.58 1.51 1.41 1.33 1.28 1.24 1.21 1.20 1.13 1.06 1.06 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 P:y P:z P:z P:y P:x P:x P:x P:x P:x P:z P:x P:x P:z P:z P:z P:y P:x P:x P:z P:z P:z P:y P:y P:z P:y P:z P:y P:y P:z P:z P:y P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 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-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 -9.955 -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 -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 1.33 0.80 1.33 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 1.33 0.80 0.80 4 9 17 11 3 12 15 20 6 3 8 18 6 13 15 31 9 30 4 18 13 33 13 65 8 64 25 8 8 12 11 20 18 12 28 18 6 W W W W W W W W W W W W W W W O W O W W W O W O W O O W W W W W W W O W W -3.988 0.00 1348 A 5.45 4.60 4.34 4.32 4.22 3.44 3.22 2.83 2.56 2.21 2.13 1.97 1.91 1.87 1.73 1.52 1.51 1.47 1.46 1.35 1.32 1.30 1.29 1.27 1.23 1.18 1.15 1.15 1.14 1.06 1.02 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 3 3 1 3 1 3 3 1 1 3 3 3 3 3 3 1 D:z2 D:z2 D:xz D:z2 D:xy D:xz D:xz D:xy D:xz D:z2 D:yz D:xy D:xy P:z D:z2 D:xy D:xy P:z D:xz P:y D:yz D:x2-y2 P:z P:z D:x2-y2 D:x2-y2 D:xy D:xy D:yz D:xz 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 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -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 1.33 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 11 20 12 9 3 4 3 10 18 19 5 9 11 66 18 13 20 32 20 32 20 12 61 27 13 18 4 18 12 14 66 W W W W W W W W W W W W W O W W W O W O W W O O W W W W W W O -3.981 0.00 1349 A 5.58 5.27 4.63 3.89 3.51 3.19 3.08 3.02 2.19 2.19 2.17 2.08 1.88 1.86 1.83 1.81 1.74 1.71 1.69 1.61 1.54 1.39 1.25 1.23 1.20 1.16 1.16 1.12 1.09 1.01 3 3 3 3 3 3 3 3 3 3 1 3 3 3 3 3 1 3 3 1 3 3 3 3 3 3 3 1 3 3 D:z2 D:z2 D:z2 D:xz D:x2-y2 D:x2-y2 D:x2-y2 D:yz D:z2 D:z2 P:z D:z2 D:xy D:xz D:xz D:x2-y2 P:z D:yz D:xz P:y D:xy D:x2-y2 D:xz D:xy D:z2 D:xy D:x2-y2 P:y D:yz D:xz -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 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13.15 7.21 6.82 3.29 2.75 2.66 2.18 2.11 2.08 1.99 1.66 1.62 1.59 1.51 1.45 1.44 1.41 1.32 1.12 1.11 1.09 1.09 3 3 3 3 1 3 3 3 1 3 3 3 3 3 3 3 3 3 3 3 3 3 D:x2-y2 D:xz D:z2 D:xy P:y D:yz D:z2 D:x2-y2 P:z D:xz D:z2 D:xz D:yz D:z2 D:x2-y2 D:xy D:xy D:z2 D:z2 D:x2-y2 D:xz D:xz -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -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 0.80 0.80 0.80 0.80 1.33 0.80 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 16 7 7 10 40 5 19 7 71 4 9 16 14 6 14 13 16 17 18 15 19 14 W W W W O W W W O W W W W W W W W W W W W W -3.038 0.00 1352 A 6.00 5.89 4.04 3.19 3.13 2.89 2.56 2.48 2.22 2.09 2.02 1.85 1.78 1.77 1.72 1.69 1.59 1.54 1.46 1.44 1.44 1.39 1.39 1.33 1.20 1.18 1.15 1.09 1.09 1.07 1.07 1.02 1.01 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 1 3 1 1 3 1 1 3 1 3 3 1 3 1 3 1 3 1 D:yz D:xy D:yz D:xz D:z2 D:z2 D:xz D:x2-y2 D:xz D:z2 D:xz D:z2 D:xy P:z D:z2 P:z D:x2-y2 P:x P:x D:xy P:y P:y D:xy P:z D:xy D:xy P:x D:xz P:z D:xy P:z D:z2 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 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -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 1.33 0.80 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 5 10 14 4 9 19 19 14 14 17 18 15 5 45 6 35 8 30 37 9 73 68 13 68 19 4 64 8 43 18 28 18 69 W W W W W W W W W W W W W O W O W O O W O O W O W W O W O W O W O -3.035 0.00 1353 A 8.16 4.46 4.34 3.38 2.94 2.81 2.64 2.46 2.38 2.05 2.01 1.98 1.79 1.65 1.62 1.56 1.53 1.35 1.34 1.26 1.24 1.17 1.16 1.10 1.09 1.06 1.05 1.04 3 3 3 3 3 3 3 3 1 1 3 1 3 1 1 3 3 3 1 1 1 3 3 3 3 3 1 3 D:x2-y2 D:xz D:z2 D:z2 D:z2 D:xz D:xy D:xy P:z P:y D:z2 P:y D:xz P:y P:z D:x2-y2 D:z2 D:yz P:y P:z P:z D:xz D:yz D:x2-y2 D:yz D:yz P:z D:z2 -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 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -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 0.80 1.33 0.80 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 16 7 7 11 20 12 3 10 70 40 19 38 3 25 71 7 15 5 33 59 38 16 20 12 6 12 67 6 W W W W W W W W O O W O W O O W W W O O O W W W W W O W -2.732 0.00 1354 A 5.23 4.53 4.35 3.94 3.61 3.44 3.41 3.24 2.53 2.43 2.20 1.99 1.95 1.72 1.63 1.61 1.59 1.29 1.19 1.18 1.12 1.08 1.07 1.03 1.03 1.02 1.02 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 1 3 3 3 3 1 3 1 3 3 3 3 D:xz D:xy D:xz D:xy D:z2 D:x2-y2 D:z2 D:x2-y2 D:xy D:x2-y2 D:xz D:z2 D:z2 D:x2-y2 P:x P:x D:xz D:xy D:xy D:x2-y2 P:x D:yz P:x D:yz D:x2-y2 D:x2-y2 D:x2-y2 -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 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -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 1.33 1.33 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 4 3 12 13 9 8 17 18 6 11 15 6 20 15 44 39 11 20 8 20 47 6 46 11 9 13 3 W W W W W W W W W W W W W W O O W W W W O W O W W W W -2.688 0.00 1355 A 10.88 9.97 5.81 5.36 4.62 3.33 3.25 3.05 2.87 2.73 2.43 2.29 2.23 1.94 1.80 1.67 1.66 1.63 1.44 1.28 1.25 1.22 1.17 1.11 1.09 1.03 3 3 3 1 1 3 3 3 3 1 3 3 1 1 3 1 3 3 3 1 1 3 3 1 3 3 D:z2 D:z2 D:yz P:z P:y D:yz D:x2-y2 D:z2 D:z2 P:y D:yz D:yz P:z P:z D:yz P:z D:xy D:xy D:x2-y2 P:y P:z D:x2-y2 D:xz P:y D:yz D:x2-y2 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 1.33 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 0.80 3 12 10 74 46 19 3 13 4 53 7 12 46 81 16 47 12 3 13 75 50 19 19 74 4 12 W W W O O W W W W O W W O O W O W W W O O W W O W W -2.680 0.00 1356 A 6.83 5.17 3.84 3.74 3.15 3.10 3.00 2.47 2.41 2.37 2.24 2.16 1.86 1.85 1.80 1.75 1.71 1.62 1.61 1.58 1.55 1.50 1.49 1.47 1.33 1.28 1.27 1.23 1.23 1.21 1.18 1.09 1.06 1.05 3 3 3 1 1 3 3 3 3 3 3 3 3 1 3 1 3 3 3 3 1 1 1 3 1 1 3 3 1 3 3 3 1 1 D:xz D:xy D:xz P:z P:y D:z2 D:xy D:z2 D:xz D:x2-y2 D:x2-y2 D:xy D:yz P:z D:xz P:y D:yz D:yz D:x2-y2 D:xy P:z P:x P:x D:x2-y2 P:z P:y D:z2 D:z2 P:z D:xz D:z2 D:xy P:z P:x -4.382 -4.382 -4.382 -9.955 -9.955 -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 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 0.80 0.80 0.80 1.33 1.33 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 1.33 0.80 1.33 1.33 0.80 0.80 1.33 0.80 0.80 0.80 1.33 1.33 20 11 11 82 54 18 7 14 6 9 20 5 20 54 9 48 5 14 5 15 52 76 50 11 80 80 16 9 76 16 11 18 49 78 W W W O O W W W W W W W W O W O W W W W O O O W O O W W O W W W O O -2.679 0.00 1357 A 6.56 3.95 3.70 3.39 2.94 2.80 2.73 2.72 2.64 2.57 2.26 2.24 2.13 2.11 1.94 1.82 1.78 1.67 1.58 1.56 1.54 1.54 1.50 1.47 1.34 1.33 1.23 1.21 1.20 1.17 1.16 1.10 3 3 3 3 1 3 3 3 3 3 3 3 3 1 1 3 1 1 1 1 3 1 3 3 1 3 3 1 3 3 1 1 D:xz D:xy D:z2 D:xz P:z D:x2-y2 D:xy D:xy D:x2-y2 D:xz D:z2 D:xz D:xy P:z P:y D:xz P:x P:z P:z P:z D:xz P:y D:z2 D:xy P:y D:z2 D:z2 P:y D:xz D:x2-y2 P:y P:x -4.382 -4.382 -4.382 -4.382 -9.955 -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 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 1.33 1.33 6 15 8 17 49 14 8 6 19 15 5 10 17 79 77 5 53 48 51 77 14 76 17 5 51 10 15 79 8 15 49 81 W W W W O W W W W W W W W O O W O O O O W O W W O W W O W W O O -2.656 0.00 1358 A 5.99 5.64 3.15 3.04 2.99 2.61 2.53 2.44 2.29 2.22 2.21 1.99 1.95 1.83 1.82 1.53 1.51 1.41 1.37 1.36 1.36 1.31 1.26 1.24 1.21 1.17 1.15 1.01 3 3 1 3 3 3 3 3 1 3 3 3 3 3 3 3 3 1 3 3 1 3 1 1 1 1 3 1 D:z2 D:z2 P:z D:x2-y2 D:z2 D:yz D:x2-y2 D:z2 P:y D:xz D:xz D:yz D:xz D:yz D:xy D:xy D:x2-y2 P:z D:xy D:xy P:z D:xz P:z P:y P:z P:y D:xz P:z -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -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 -9.955 -9.955 -9.955 -4.382 -9.955 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 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 1.33 1.33 1.33 0.80 1.33 4 13 47 9 18 7 13 8 75 17 9 16 6 4 8 17 4 80 18 15 52 20 79 80 75 78 18 51 W W O W W W W W O W W W W W W W W O W W O W O O O O W O -2.614 0.00 1359 A 4.60 3.41 3.11 2.89 2.78 2.68 2.52 2.45 2.42 2.42 2.21 1.98 1.95 1.95 1.87 1.84 1.84 1.83 1.74 1.68 1.61 1.56 1.56 1.46 1.45 1.31 1.29 1.27 1.20 1.18 1.12 1.12 1.05 1.00 3 3 3 3 3 3 1 1 3 3 3 3 3 3 1 3 1 3 3 3 1 1 3 3 3 3 3 3 1 3 3 1 3 3 D:xy D:xy D:xz D:x2-y2 D:x2-y2 D:x2-y2 P:x P:x D:xy D:xy D:x2-y2 D:yz D:yz D:x2-y2 P:x D:xz P:x D:x2-y2 D:xz D:x2-y2 P:y P:y D:xz D:x2-y2 D:xz D:xy D:xy D:z2 P:x D:yz D:xz P:y D:xz D:yz -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 -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 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 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 4 6 3 20 9 18 47 46 13 15 11 9 8 17 75 13 74 12 15 8 49 51 6 3 12 8 12 8 52 18 4 77 20 17 W W W W W W O O W W W W W W O W O W W W O O W W W W W W O W W O W W -2.569 0.00 1360 A 4.74 3.72 3.68 3.67 3.43 3.10 2.79 2.70 2.43 2.40 2.36 2.22 2.22 1.73 1.73 1.67 1.64 1.63 1.40 1.37 1.33 1.22 1.13 1.11 1.01 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 3 1 1 1 1 3 3 3 3 D:xz D:x2-y2 D:xy D:x2-y2 D:xz D:x2-y2 D:z2 D:xy D:z2 D:z2 D:z2 D:xy D:xz D:xy P:x D:xy D:yz P:x P:x P:x P:y D:yz D:x2-y2 D:xy D:xz -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 -9.955 -9.955 -9.955 -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 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 13 17 4 12 3 20 15 15 8 18 11 12 20 9 75 11 8 74 39 44 77 18 9 6 6 W W W W W W W W W W W W W W O W W O O O O W W W W -2.560 0.00 1361 A 6.23 6.04 4.34 4.14 3.50 3.12 2.33 2.21 2.15 2.14 1.98 1.84 1.80 1.78 1.75 1.72 1.57 1.45 1.40 1.33 1.27 1.27 1.10 1.09 1.06 1.00 3 3 3 3 3 1 1 3 3 3 1 3 3 1 3 3 3 3 3 3 1 3 3 3 1 3 D:z2 D:z2 D:z2 D:z2 D:xz P:z P:y D:x2-y2 D:x2-y2 D:xy P:z D:xz D:x2-y2 P:y D:yz D:xy D:xz D:xz D:xy D:x2-y2 P:z D:xz D:xz D:xy P:z D:z2 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 13 4 3 12 20 47 75 9 13 11 74 18 4 46 4 7 9 11 18 3 82 6 16 12 75 18 W W W W W O O W W W O W W O W W W W W W O W W W O W -2.555 0.00 1362 A 5.38 4.90 3.66 3.48 2.75 2.70 2.67 2.37 2.26 2.08 1.74 1.67 1.66 1.61 1.58 1.53 1.52 1.51 1.50 1.41 1.37 1.27 1.25 1.14 1.13 1.12 1.12 1.11 1.08 1.08 1.07 3 3 3 3 3 3 3 1 3 3 1 1 3 3 1 3 3 1 3 3 3 3 3 1 1 1 1 1 3 3 3 D:xz D:z2 D:z2 D:xy D:xz D:xy D:xy P:z D:z2 D:x2-y2 P:z P:z D:z2 D:xz P:y D:z2 D:xz P:y D:xz D:xy D:xz D:x2-y2 D:xy P:z P:z P:y P:y P:z D:x2-y2 D:yz D:xz -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 6 8 18 15 17 17 8 49 17 9 79 51 9 15 79 15 8 77 20 6 9 17 11 52 82 54 51 80 19 20 11 W W W W W W W O W W O O W W O W W O W W W W W O O O O O W W W -2.402 0.00 1363 A 2.89 2.81 2.64 2.33 2.27 2.21 2.19 1.96 1.91 1.77 1.74 1.71 1.65 1.63 1.55 1.54 1.49 1.49 1.47 1.46 1.36 1.31 1.31 1.29 1.27 1.22 1.14 1.14 1.13 1.12 1.12 1.12 1.10 1.09 1.02 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 1 3 3 3 3 3 3 3 3 3 1 1 1 3 3 1 3 3 D:z2 D:xy D:x2-y2 D:xz D:yz D:z2 D:xz D:xz D:z2 D:z2 D:z2 D:z2 D:z2 D:z2 D:x2-y2 D:z2 P:z P:z D:x2-y2 D:xz D:x2-y2 D:z2 D:xz D:xy D:xy D:xy D:xz P:z P:y P:y D:yz D:yz P:z D:xy 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 -4.382 -4.382 -4.382 -4.382 -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 -4.382 -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 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 0.80 0.80 1.33 0.80 0.80 11 10 16 4 5 15 13 3 9 20 6 19 8 17 6 7 45 70 14 12 8 18 17 3 20 18 7 35 40 38 19 14 68 12 4 W W W W W W W W W W W W W W W W O O W W W W W W W W W O O O W W O W W -2.398 0.00 1364 A 3.98 3.76 3.18 2.93 2.85 2.38 2.24 2.14 2.11 2.11 2.01 1.98 1.88 1.86 1.80 1.74 1.73 1.44 1.39 1.35 1.33 1.26 1.18 1.18 1.17 1.07 1.04 1.04 1.03 1.02 1.01 3 3 3 3 3 3 3 3 3 3 1 1 1 3 3 3 1 3 3 3 3 3 3 1 3 1 3 1 1 3 1 D:x2-y2 D:z2 D:xz D:yz D:x2-y2 D:yz D:yz D:xz D:xy D:x2-y2 P:x P:z P:x D:xz D:x2-y2 D:xy P:z D:z2 D:x2-y2 D:z2 D:xy D:xz D:xz P:x D:xz P:y D:z2 P:x P:x D:xz P:x -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 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -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 1.33 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 1.33 0.80 1.33 14 5 10 19 19 10 14 6 7 5 53 48 76 16 9 4 81 18 20 10 13 14 5 81 19 76 15 78 48 17 50 W W W W W W W W W W O O O W W W O W W W W W W O W O W O O W O -2.395 0.00 1365 A 6.53 5.93 4.44 3.22 3.12 2.63 2.41 2.02 1.96 1.92 1.89 1.79 1.52 1.49 1.38 1.38 1.35 1.32 1.23 1.20 1.10 1.08 1.07 3 3 3 3 1 1 3 1 3 3 3 1 3 1 3 3 1 3 3 3 3 3 3 D:yz D:yz D:yz D:z2 P:y P:z D:xy P:y D:x2-y2 D:yz D:yz P:y D:xz P:z D:xz D:xy P:z D:xy D:yz D:xy D:yz D:xy D:x2-y2 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -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 0.80 1.33 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 16 7 10 14 78 50 5 48 19 5 19 53 20 76 19 6 81 11 12 7 20 14 3 W W W W O O W O W W W O W O W W O W W W W W W -2.349 0.00 1366 A 6.13 5.48 3.93 3.48 2.78 2.75 2.74 2.45 2.38 2.19 1.85 1.83 1.74 1.57 1.53 1.53 1.48 1.42 1.40 1.38 1.26 1.19 1.16 1.10 1.09 1.06 1.05 1.01 3 3 3 3 1 1 3 3 3 3 1 3 3 3 3 1 1 1 3 1 3 3 3 1 3 3 1 3 D:xy D:x2-y2 D:xz D:xy P:x P:x D:z2 D:z2 D:yz D:xz P:y D:z2 D:x2-y2 D:z2 D:xz P:x P:y P:x D:xz P:z D:z2 D:x2-y2 D:z2 P:y D:z2 D:xy P:z D:z2 -4.382 -4.382 -4.382 -4.382 -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 -4.382 -9.955 -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 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 7 19 16 5 78 50 14 16 10 10 48 5 14 10 14 81 76 53 5 76 3 16 11 53 13 14 48 15 W W W W O O W W W W O W W W W O O O W O W W W O W W O W -2.305 0.00 1367 A 4.28 3.53 2.93 2.88 2.86 2.39 2.36 2.25 2.22 2.21 2.14 1.90 1.80 1.68 1.66 1.46 1.45 1.43 1.34 1.14 1.14 1.13 1.08 1.08 1.07 1.07 1.01 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 3 3 3 3 1 3 3 1 1 D:z2 D:xz D:xy D:x2-y2 D:z2 D:xz D:z2 D:x2-y2 D:z2 D:x2-y2 D:x2-y2 D:xz D:z2 D:x2-y2 D:yz D:xy P:z D:xy D:z2 D:xy D:z2 D:yz P:z D:xy D:yz P:z 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 -9.955 -4.382 -4.382 -4.382 -4.382 -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 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 17 3 10 20 11 19 6 12 9 14 18 4 15 6 6 5 45 13 8 19 19 9 54 12 5 52 32 W W W W W W W W W W W W W W W W O W W W W W O W W O O -2.301 0.00 1368 A 5.35 4.28 3.33 2.93 2.91 2.38 2.24 2.13 1.95 1.80 1.78 1.77 1.58 1.56 1.51 1.44 1.42 1.33 1.29 1.28 1.23 1.22 1.14 1.10 1.09 1.09 1.07 1.07 1.05 1.03 1.00 3 3 3 3 3 3 3 3 3 3 3 3 1 1 3 3 3 3 3 1 1 3 3 3 1 1 1 1 3 1 3 D:xy D:z2 D:xy D:xy D:x2-y2 D:xz D:xy D:x2-y2 D:xy D:z2 D:xy D:xy P:y P:y D:xy D:xz D:xy D:z2 D:yz P:y P:z D:xz D:xz D:yz P:y P:z P:z P:x D:z2 P:x D:x2-y2 -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 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -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 1.33 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 3 9 4 6 16 13 8 14 13 20 20 10 51 38 9 17 16 15 13 49 63 7 15 8 29 70 26 65 7 30 13 W W W W W W W W W W W W O O W W W W W O O W W W O O O O W O W -2.288 0.00 1369 A 9.30 5.36 4.48 4.23 2.99 2.19 1.91 1.90 1.89 1.87 1.77 1.70 1.60 1.48 1.43 1.36 1.36 1.30 1.29 1.28 1.23 1.08 1.04 3 3 3 3 3 1 3 3 3 3 3 3 3 3 3 1 3 3 1 1 3 3 3 D:xz D:xz D:x2-y2 D:xy D:z2 P:x D:xz D:xy D:x2-y2 D:x2-y2 D:xz D:yz D:xy D:xz D:z2 P:x D:yz D:x2-y2 P:x P:z D:x2-y2 D:z2 D:z2 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -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 -9.955 -4.382 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 1.33 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 1.33 0.80 0.80 0.80 4 12 18 13 9 39 18 18 11 5 19 11 3 11 18 44 12 9 31 45 13 17 11 W W W W W O W W W W W W W W W O W W O O W W W -2.285 0.00 1370 A 5.41 4.39 3.99 3.74 2.92 2.44 2.38 2.11 1.95 1.78 1.72 1.61 1.50 1.46 1.44 1.41 1.39 1.39 1.37 1.36 1.31 1.18 1.13 1.10 1.08 1.07 1.05 1.03 3 3 3 3 3 3 3 3 3 3 1 1 3 1 3 3 3 1 3 1 3 3 1 3 3 3 3 3 D:x2-y2 D:z2 D:xz D:xz D:x2-y2 D:xy D:z2 D:yz D:z2 D:xy P:z P:y D:xy P:y D:xy D:xy D:yz P:y D:z2 P:y D:xz D:z2 P:x D:xz D:x2-y2 D:x2-y2 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 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -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 1.33 1.33 0.80 1.33 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 8 17 15 12 15 3 6 6 20 6 70 36 20 25 17 10 7 42 15 38 8 11 44 7 11 16 18 8 W W W W W W W W W W O O W O W W W O W O W W O W W W W W -2.227 0.00 1371 A 4.77 4.68 4.48 3.11 2.69 2.58 2.21 2.09 1.85 1.79 1.78 1.74 1.73 1.64 1.43 1.37 1.36 1.33 1.29 1.28 1.28 1.26 1.25 1.20 1.09 1.05 1.02 3 3 3 3 3 3 3 1 3 1 3 1 1 3 3 1 3 3 3 3 3 3 3 1 3 3 3 D:xy D:x2-y2 D:yz D:yz D:xz D:z2 D:z2 P:y D:xz P:x D:x2-y2 P:z P:z D:xy D:z2 P:y D:xz D:z2 D:z2 D:z2 D:xz D:x2-y2 D:xz P:x D:z2 D:xy D:z2 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -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 0.80 0.80 1.33 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 1.33 0.80 0.80 0.80 10 16 5 14 7 19 7 40 19 37 14 43 71 19 20 72 13 11 6 15 14 7 3 69 18 5 8 W W W W W W W O W O W O O W W O W W W W W W W O W W W -2.173 0.00 1372 A 7.16 3.35 3.26 2.97 2.78 2.77 2.54 2.27 2.21 2.16 2.04 2.04 1.81 1.81 1.67 1.66 1.55 1.50 1.43 1.29 1.23 1.21 1.14 1.09 1.08 1.00 3 3 3 3 1 3 3 3 3 1 3 1 3 3 3 3 3 3 1 3 3 3 3 3 1 1 D:xy D:xz D:x2-y2 D:x2-y2 P:x D:x2-y2 D:xz D:xy D:yz P:x D:xy P:x D:x2-y2 D:x2-y2 D:yz D:xy D:z2 D:xz P:x D:yz D:z2 D:yz D:xy D:xz P:x P:x -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 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -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 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 1.33 4 13 9 18 47 11 12 13 9 75 3 46 20 3 18 9 18 3 74 20 15 11 10 11 52 80 W W W W O W W W W O W O W W W W W W O W W W W W O O -2.167 0.00 1373 A 4.65 3.59 3.39 3.35 2.85 2.59 2.46 2.39 2.15 2.10 1.89 1.85 1.75 1.74 1.72 1.67 1.65 1.65 1.64 1.63 1.61 1.53 1.45 1.43 1.32 1.31 1.24 1.11 1.10 1.08 1.04 1.02 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 1 1 3 1 1 1 3 3 3 3 3 3 1 3 1 3 3 D:xy D:xy D:xz D:x2-y2 D:x2-y2 D:xz D:xz D:x2-y2 D:xz D:x2-y2 D:yz D:z2 D:xy P:y D:xy P:y P:y D:x2-y2 P:z P:y P:y D:x2-y2 D:xz D:z2 D:xy D:yz D:z2 P:z D:z2 P:x D:xy 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 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -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 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 6 15 3 17 8 6 15 20 4 12 8 11 13 49 8 79 51 18 38 77 70 16 20 9 17 17 8 49 17 46 12 11 W W W W W W W W W W W W W O W O O W O O O W W W W W W O W O W W -2.129 0.00 1374 A 5.48 4.94 3.36 3.35 3.22 3.12 2.70 2.63 2.43 2.40 2.37 2.37 2.25 2.08 1.74 1.74 1.58 1.47 1.23 1.20 1.18 1.17 1.12 1.07 1.03 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 1 1 3 3 1 1 3 3 1 D:xy D:xz D:z2 D:x2-y2 D:xz D:x2-y2 D:z2 D:xy D:xz D:xy D:yz D:xz D:yz D:xy D:z2 P:x P:x P:x D:x2-y2 D:x2-y2 P:x P:x D:yz D:yz 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 -9.955 -9.955 -9.955 -4.382 -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 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 0.80 1.33 4 13 11 20 3 12 18 12 18 9 18 20 9 11 13 75 74 39 18 9 41 47 19 5 44 W W W W W W W W W W W W W W W O O O W W O O W W O -2.125 0.00 1375 A 6.02 4.89 3.77 3.68 3.10 2.77 2.48 2.11 2.08 2.06 1.95 1.89 1.67 1.60 1.49 1.48 1.31 1.27 1.25 1.22 1.21 1.14 1.08 1.06 1.04 1.03 1.03 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 1 1 3 1 1 3 1 1 3 1 D:x2-y2 D:z2 D:x2-y2 D:yz D:xy D:xy D:z2 D:xz D:xz D:xz D:z2 D:xz D:x2-y2 D:x2-y2 D:xy D:yz P:y P:y P:y D:yz P:y P:y D:xy P:z P:y D:z2 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 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -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 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.80 1.33 17 15 12 8 15 6 8 13 3 6 11 17 6 20 4 17 49 51 77 16 70 79 12 77 36 3 79 W W W W W W W W W W W W W W W W O O O W O O W O O W O -2.008 0.00 1376 A 3.39 3.02 2.17 2.08 2.05 1.91 1.77 1.76 1.74 1.63 1.52 1.48 1.47 1.47 1.46 1.40 1.34 1.32 1.17 1.12 1.12 1.11 1.08 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 3 3 3 3 1 3 3 D:yz D:yz D:yz D:xz D:yz D:xz D:z2 D:z2 D:z2 D:xy D:yz D:x2-y2 D:z2 D:xz P:y D:z2 D:z2 D:xy D:xz D:xy P:z D:x2-y2 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 -9.955 -4.382 -4.382 -4.382 -4.382 -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 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 7 16 19 6 10 17 12 13 4 11 4 14 3 20 78 18 8 8 9 18 50 13 12 W W W W W W W W W W W W W W O W W W W W O W W -1.941 0.00 1377 A 4.00 3.46 3.10 3.01 2.75 2.54 1.99 1.94 1.81 1.80 1.74 1.64 1.56 1.53 1.49 1.49 1.48 1.47 1.45 1.21 1.19 1.08 1.00 3 3 3 3 3 3 3 3 3 3 1 3 3 3 3 1 3 3 3 3 3 1 3 D:xy D:xz D:z2 D:yz D:z2 D:yz D:z2 D:yz D:x2-y2 D:z2 P:x D:z2 D:yz D:xy D:z2 P:x D:xz D:z2 D:x2-y2 D:yz D:xz P:y D:x2-y2 -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 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -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 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 7 16 3 10 13 4 12 12 20 16 78 18 5 11 4 50 11 14 9 19 20 53 19 W W W W W W W W W W O W W W W O W W W W W O W -1.937 0.00 1378 A 3.81 3.32 3.08 2.69 2.60 2.45 2.22 2.07 1.77 1.64 1.52 1.48 1.45 1.38 1.37 1.33 1.29 1.26 1.23 1.20 1.16 1.16 1.15 1.13 1.08 1.07 1.04 1.02 1.02 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 1 1 3 1 3 3 3 1 3 1 1 3 1 D:x2-y2 D:xz D:z2 D:z2 D:xz D:xz D:yz D:x2-y2 D:yz D:xy D:xy D:z2 D:yz D:z2 P:x D:xy P:x P:x D:xy P:z D:x2-y2 D:yz D:z2 P:x D:z2 P:z P:y 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 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -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 1.33 0.80 1.33 1.33 0.80 1.33 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 1.33 19 6 5 8 17 10 16 14 7 5 8 14 9 10 42 15 53 36 6 40 15 15 18 81 15 48 71 17 51 W W W W W W W W W W W W W W O W O O W O W W W O W O O W O -1.743 0.00 1379 A 5.05 4.24 4.15 3.76 2.96 2.78 2.54 2.22 2.06 1.98 1.94 1.88 1.78 1.74 1.74 1.71 1.61 1.48 1.41 1.38 1.32 1.31 1.29 1.27 1.21 1.19 1.13 1.13 1.05 1.04 1.04 1.03 1.01 3 3 3 3 3 3 3 3 3 1 1 3 1 1 3 3 1 1 1 3 3 3 3 3 1 1 3 3 3 3 1 1 3 D:x2-y2 D:z2 D:xz D:yz D:x2-y2 D:xz D:yz D:xz D:xz P:z P:x D:xy P:x P:x D:xy D:yz P:z P:y P:x D:z2 D:x2-y2 D:xy D:xy D:xz P:x P:x D:x2-y2 D:xz D:xy D:z2 P:z P:z D:xz -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 -4.382 -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 -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 1.33 0.80 1.33 1.33 0.80 0.80 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 1.33 1.33 0.80 14 5 10 19 19 6 10 17 14 48 53 15 33 59 17 14 81 76 76 10 5 7 8 8 25 67 10 5 6 15 67 49 16 W W W W W W W W W O O W O O W W O O O W W W W W O O W W W W O O W -1.740 0.00 1380 A 6.69 6.58 4.80 3.45 2.63 2.56 2.52 2.17 1.96 1.83 1.79 1.70 1.70 1.66 1.50 1.38 1.37 1.31 1.26 1.17 1.12 1.11 1.10 1.06 1.01 1.00 3 3 3 3 3 1 1 3 3 3 3 3 1 3 1 1 1 3 3 3 3 1 1 1 3 3 D:yz D:yz D:yz D:x2-y2 D:z2 P:y P:z D:z2 D:yz D:z2 D:z2 D:yz P:y D:xy P:z P:y P:y D:z2 D:x2-y2 D:xy D:xz P:z P:z P:z D:yz D:xz -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 16 7 10 19 14 78 50 3 19 13 12 5 53 5 30 64 48 4 5 14 19 76 81 65 14 20 W W W W W O O W W W W W O W O O O W W W W O O O W W -1.728 0.00 1381 A 7.47 4.31 3.74 3.09 2.82 2.73 2.67 2.39 1.97 1.77 1.52 1.45 1.31 1.26 1.23 1.21 1.19 1.17 1.12 1.08 1.05 1.03 1.01 1.01 3 3 3 3 3 1 3 1 3 1 3 1 3 3 3 3 3 1 3 3 3 3 3 1 D:xy D:xz D:z2 D:xy D:z2 P:x D:x2-y2 P:x D:yz P:y D:xz P:z D:x2-y2 D:z2 D:xy D:z2 D:z2 P:y D:x2-y2 D:z2 D:xz D:z2 D:z2 P:x -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 7 16 14 5 16 50 19 78 10 48 20 76 9 4 14 18 3 26 16 13 10 12 5 28 W W W W W O W O W O W O W W W W W O W W W W W O -1.551 0.00 1382 A 4.73 4.36 3.55 3.50 2.88 2.46 2.07 2.02 1.89 1.77 1.68 1.62 1.45 1.40 1.38 1.37 1.34 1.30 1.13 1.12 1.10 1.09 1.02 3 3 3 3 3 3 3 1 3 1 3 3 3 3 3 3 1 3 3 3 3 3 3 D:xy D:x2-y2 D:x2-y2 D:xz D:xz D:xy D:x2-y2 P:x D:yz P:x D:xy D:z2 D:yz D:x2-y2 D:xy D:xy P:y D:z2 D:x2-y2 D:yz D:xy D:xz D:xy -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 -4.382 -4.382 -9.955 -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 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 10 14 16 19 7 19 5 37 5 69 5 19 7 7 4 12 40 7 6 14 16 10 7 W W W W W W W O W O W W W W W W O W W W W W W -1.538 0.00 1383 A 4.54 4.33 4.00 3.68 3.53 3.30 3.25 3.16 2.59 2.54 2.23 2.04 1.90 1.73 1.63 1.62 1.57 1.55 1.51 1.41 1.31 1.19 1.15 1.13 1.11 1.07 3 3 3 3 3 3 3 3 1 3 3 3 3 3 3 1 1 3 3 1 3 1 1 3 3 1 D:z2 D:z2 D:xz D:xz D:xy D:xz D:xz D:xy P:x D:z2 D:z2 D:x2-y2 D:x2-y2 D:xy D:xy P:x P:y D:x2-y2 D:x2-y2 P:x D:xy P:z P:y D:xz D:xz P:z -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -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 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.80 1.33 17 8 3 12 3 13 4 10 44 15 6 15 17 4 12 39 42 8 13 30 13 45 25 19 6 42 W W W W W W W W O W W W W W W O O W W O W O O W W O -1.535 0.00 1384 A 5.39 5.24 4.01 3.74 3.58 2.75 2.09 1.84 1.71 1.47 1.31 1.30 1.28 1.25 1.21 1.17 1.16 1.14 1.04 1.01 1.01 1.01 3 3 3 3 3 3 3 1 3 3 3 3 3 3 3 3 1 1 3 3 1 3 D:z2 D:z2 D:z2 D:z2 D:xy D:xz D:xy P:x D:x2-y2 D:xy D:xz D:xz D:x2-y2 D:xz D:xz D:x2-y2 P:y P:z D:z2 D:z2 P:z D:xz -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 18 9 11 20 11 20 9 34 16 20 4 18 14 11 13 15 41 41 17 6 68 6 W W W W W W W O W W W W W W W W O O W W O W -1.297 0.00 1385 A 7.37 7.00 4.63 4.61 3.70 3.40 2.88 2.49 2.38 2.13 2.11 1.73 1.53 1.50 1.32 1.30 1.27 1.25 1.23 1.23 1.19 1.11 3 3 3 3 3 3 1 1 3 1 1 1 3 1 3 3 1 3 3 3 3 1 D:xz D:xy D:xy D:xy D:x2-y2 D:z2 P:x P:y D:yz P:x P:y P:x D:xz P:x D:x2-y2 D:xz P:z D:yz D:x2-y2 D:xy D:z2 P:y -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 3 8 3 6 8 8 46 51 8 32 32 35 16 51 3 4 32 5 20 4 14 49 W W W W W W O O W O O O W O W W O W W W W O -1.294 0.00 1386 A 10.38 9.38 4.34 4.26 2.62 2.52 2.27 2.09 1.98 1.83 1.69 1.50 1.44 1.43 1.13 1.12 1.10 1.09 3 3 3 1 1 3 1 1 3 3 3 3 3 3 3 4 3 3 D:xy D:x2-y2 D:xz P:x P:x D:yz P:y P:z D:xz D:xy D:x2-y2 D:x2-y2 D:x2-y2 D:xy D:xy D:xy D:xz D:x2-y2 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 4.723 -4.382 -4.382 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.00 0.80 0.80 4 9 4 47 52 9 29 29 11 12 14 4 20 3 10 4 9 3 W W W O O W O O W W W W W W W W W W -1.290 0.00 1387 A 6.98 5.27 3.52 2.74 2.68 2.66 2.62 2.22 2.18 2.04 1.77 1.69 1.64 1.55 1.34 1.27 1.20 1.19 1.18 1.16 1.15 1.12 1.08 1.04 3 3 1 3 3 3 3 3 1 3 3 3 3 1 3 1 3 1 3 3 1 3 1 3 D:x2-y2 D:x2-y2 P:x D:xy D:xz D:xz D:x2-y2 D:xy P:x D:xy D:x2-y2 D:z2 D:yz P:x D:yz P:y D:yz P:z D:xz D:z2 P:y D:xy P:z D:yz -4.382 -4.382 -9.955 -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 -4.382 -9.955 -4.382 -9.955 -4.382 0.80 0.80 1.33 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 0.80 1.33 0.80 1.33 0.80 18 17 68 15 15 17 20 17 61 12 11 18 18 80 10 79 14 79 3 17 63 7 66 11 W W O W W W W W O W W W W O W O W O W W O W O W -1.286 0.00 1388 A 5.59 5.10 5.06 4.19 4.11 2.84 2.59 2.54 2.53 2.31 2.05 1.89 1.89 1.78 1.74 1.53 1.48 1.45 1.41 1.38 1.31 1.30 1.24 1.20 1.18 1.09 1.08 1.04 1.02 3 3 3 3 1 3 1 3 3 3 1 3 1 3 3 3 3 3 1 3 3 1 3 3 3 1 1 1 3 D:x2-y2 D:x2-y2 D:xy D:yz P:x D:xy P:x D:z2 D:xz D:x2-y2 P:y D:yz P:z D:z2 D:yz D:z2 D:yz D:xz P:x D:x2-y2 D:x2-y2 P:y D:yz D:xz D:x2-y2 P:y P:y P:z D:xy -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -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 -9.955 -9.955 -4.382 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 1.33 0.80 1.33 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 1.33 1.33 0.80 11 20 6 11 27 15 61 11 6 6 49 20 54 15 9 9 15 15 35 9 8 54 6 11 18 77 82 49 8 W W W W O W O W W W O W O W W W W W O W W O W W W O O O W -1.278 0.00 1389 A 7.93 7.30 4.69 4.48 4.36 4.20 4.13 3.28 2.81 2.31 1.87 1.85 1.81 1.71 1.40 1.35 1.30 1.29 1.22 1.19 1.01 3 3 3 3 3 1 3 1 1 3 1 1 3 3 1 3 1 3 1 3 3 D:xz D:xy D:xz D:x2-y2 D:xy P:x D:x2-y2 P:x P:y D:x2-y2 P:y P:x D:xy D:yz P:x D:x2-y2 P:z D:xz P:z D:z2 D:xy -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -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 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 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 13 13 12 12 12 75 18 74 63 20 70 66 17 18 80 17 66 15 73 18 4 W W W W W O W O O W O O W W O W O W O W W -1.165 0.00 1390 A 5.79 3.88 3.15 3.12 3.04 2.98 2.46 2.38 2.27 1.57 1.40 1.37 1.26 1.20 1.14 1.10 1.09 1.09 1.06 1.01 3 3 3 3 3 3 3 3 3 3 1 3 1 1 3 1 3 1 3 3 D:x2-y2 D:xz D:yz D:x2-y2 D:yz D:z2 D:z2 D:yz D:x2-y2 D:x2-y2 P:x D:xz P:z P:x D:xz P:y D:x2-y2 P:z D:xy D:yz -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 -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 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 0.80 0.80 19 10 7 14 16 5 10 10 20 18 53 16 40 81 19 71 9 50 6 14 W W W W W W W W W W O W O O W O W O W W -1.163 0.00 1391 A 6.02 4.92 4.11 2.78 2.72 2.68 2.21 1.87 1.79 1.72 1.66 1.62 1.57 1.53 1.35 1.30 1.24 1.22 1.15 1.12 1.09 1.03 3 3 3 3 3 3 3 3 1 3 1 1 1 3 3 3 3 1 3 3 1 3 D:xy D:z2 D:xz D:xy D:yz D:z2 D:yz D:z2 P:x D:xy P:x P:z P:y D:xz D:xy D:xy D:xz P:z D:x2-y2 D:xz P:y D:xy -4.382 -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 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 0.80 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 0.80 0.80 1.33 0.80 0.80 1.33 0.80 7 14 16 5 10 16 19 5 50 8 78 72 48 10 15 4 13 76 14 3 43 13 W W W W W W W W O W O O O W W W W O W W O W -1.136 0.00 1392 A 5.49 5.03 3.82 3.30 3.26 2.99 2.56 2.27 2.21 1.83 1.82 1.81 1.79 1.59 1.41 1.33 1.28 1.15 1.13 1.11 1.08 1.05 1.04 3 3 3 3 3 3 3 3 3 3 1 1 3 1 1 1 1 1 1 1 3 3 1 D:z2 D:z2 D:z2 D:yz D:z2 D:yz D:yz D:yz D:yz D:yz P:y P:y D:x2-y2 P:z P:z P:y P:z P:z P:y P:z D:x2-y2 D:yz P:z -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 -9.955 -9.955 -9.955 -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 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 3 13 12 12 4 10 16 4 19 7 44 64 3 30 65 31 74 44 39 47 12 13 39 W W W W W W W W W W O O W O O O O O O O W W O -1.131 0.00 1393 A 3.63 3.09 2.81 2.23 2.14 2.00 1.98 1.94 1.94 1.82 1.79 1.77 1.75 1.75 1.45 1.40 1.39 1.31 1.29 1.28 1.23 1.16 1.14 1.13 1.11 1.06 3 3 3 3 3 1 3 3 3 3 3 3 3 3 3 3 3 3 1 3 3 1 1 3 3 1 D:xz D:xz D:z2 D:z2 D:xy P:x D:xz D:x2-y2 D:xy D:z2 D:yz D:xy D:x2-y2 D:xy D:xy D:yz D:xz D:xz P:x D:z2 D:yz P:x P:x D:x2-y2 D:yz P:y -4.382 -4.382 -4.382 -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 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 0.80 0.80 0.80 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 1.33 0.80 0.80 1.33 1.33 0.80 0.80 1.33 17 6 15 11 17 42 9 19 15 8 20 7 9 18 8 9 18 20 41 18 14 59 36 20 5 62 W W W W W O W W W W W W W W W W W W O W W O O W W O -1.109 0.00 1394 A 2.91 2.36 2.15 2.05 1.99 1.98 1.86 1.86 1.72 1.70 1.59 1.49 1.41 1.33 1.30 1.29 1.22 1.20 1.17 1.11 1.09 1.08 1.08 1.04 1.03 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 3 3 3 1 3 D:xz D:x2-y2 D:xy D:xz D:z2 D:xy D:z2 D:x2-y2 D:z2 D:yz D:z2 D:xz D:xy D:z2 D:xy D:xz D:xy D:xy P:x D:xz D:z2 D:xz D:z2 P:x D:x2-y2 -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 -4.382 -4.382 -4.382 -4.382 -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 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 6 9 11 20 18 7 3 19 8 20 13 17 17 12 15 11 5 18 36 16 14 9 4 42 20 W W W W W W W W W W W W W W W W W W O W W W W O W -1.095 0.00 1395 A 6.44 6.04 4.72 4.30 3.15 2.38 2.25 1.80 1.77 1.65 1.57 1.33 1.23 1.23 1.23 1.21 1.12 1.05 3 3 3 3 3 3 3 1 1 3 1 3 3 3 1 3 3 3 D:yz D:yz D:yz D:yz D:yz D:x2-y2 D:yz P:z P:y D:z2 P:z D:z2 D:z2 D:z2 P:z D:x2-y2 D:xz D:xz -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 -4.382 -9.955 -4.382 -4.382 -4.382 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 0.80 1.33 0.80 0.80 0.80 16 7 19 10 5 5 14 50 78 14 81 5 19 7 72 14 10 17 W W W W W W W O O W O W W W O W W W -1.050 0.00 1396 A 3.50 3.03 2.56 2.37 2.25 2.06 1.92 1.90 1.89 1.85 1.68 1.64 1.52 1.51 1.30 1.29 1.28 1.27 1.25 1.25 1.23 1.22 1.21 1.20 1.19 1.18 1.10 1.08 1.05 1.04 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 3 3 3 3 1 3 3 3 3 1 3 1 3 1 D:xy D:xz D:x2-y2 D:x2-y2 D:xy D:yz D:x2-y2 D:yz D:xz D:xy D:xy D:yz D:xy D:yz P:y D:x2-y2 D:z2 D:xz D:xz D:yz P:z D:x2-y2 D:xy D:x2-y2 D:x2-y2 P:y D:yz P:z D:xy 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 -9.955 -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 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 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 3 4 11 18 17 11 9 6 12 13 8 20 12 5 63 20 9 18 8 15 29 13 6 8 15 38 14 66 15 35 W W W W W W W W W W W W W W O W W W W W O W W W W O W O W O -1.039 0.00 1397 A 2.85 2.79 2.58 2.49 2.32 2.27 2.03 2.00 1.83 1.72 1.58 1.58 1.44 1.42 1.42 1.26 1.22 1.18 1.17 1.15 1.08 1.06 1.01 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 D:yz D:x2-y2 D:yz D:x2-y2 D:z2 D:x2-y2 D:x2-y2 D:xz D:xy D:xy D:xz D:z2 D:yz D:xz D:xz D:xy D:xz D:yz D:x2-y2 D:z2 D:z2 P:z 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 -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 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 7 5 16 14 17 18 13 10 19 3 12 9 10 19 15 8 4 19 15 5 4 50 12 W W W W W W W W W W W W W W W W W W W W W O W -0.840 0.00 1398 A 3.90 3.05 2.92 2.74 2.73 2.24 2.22 2.01 1.93 1.69 1.59 1.59 1.49 1.44 1.40 1.38 1.35 1.31 1.17 1.11 1.08 1.07 1.06 1.04 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 1 1 3 1 3 3 3 3 3 D:x2-y2 D:z2 D:z2 D:z2 D:z2 D:yz D:xz D:yz D:xz D:yz D:z2 D:xy D:xz D:z2 P:z 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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 1.33 1.33 1.33 14 7 5 16 20 5 9 9 6 10 17 19 14 18 18 11 16 17 60 15 18 41 11 48 59 50 42 W W W W W W W W W W W W W W W W W W O W W O W O O O O -0.684 0.00 1400 A 2.99 2.67 2.35 2.26 2.25 2.14 1.94 1.92 1.90 1.41 1.35 1.30 1.27 1.25 1.24 1.19 1.19 1.15 1.12 1.11 1.08 1.08 1.05 1.04 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 D:yz D:yz D:yz D:yz D:yz D:xz D:yz D:xy D:x2-y2 D:yz D:xy D:xy D:xz D:x2-y2 D:x2-y2 D:z2 D:yz D:xz D:z2 D:z2 D:z2 D:z2 D:z2 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 -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 0.80 0.80 5 16 14 10 19 4 7 13 8 20 17 18 12 9 11 11 12 18 19 6 15 20 7 3 W W W W W W W W W W W W W W W W W W W W W W W W -0.167 0.00 1401 A 3.05 2.55 2.39 2.05 1.83 1.76 1.76 1.73 1.70 1.66 1.59 1.39 1.26 1.24 1.24 1.23 1.22 1.22 1.15 1.13 1.04 1.00 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 3 3 1 3 D:z2 D:z2 D:xz D:yz D:z2 D:z2 D:yz D:xz D:yz D:x2-y2 D:yz D:yz D:xy D:xy D:xy D:yz S S D:yz D:yz P:y S -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 1.678 1.678 -4.382 -4.382 -9.955 -15.778 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 0.00 0.00 0.80 0.80 1.33 2.00 10 16 5 17 7 19 9 14 18 7 8 4 5 14 19 3 4 15 15 13 50 1 W W W W W W W W W W W W W W W W W W W W O P 0.005 0.00 1402 A 4.72 3.79 3.00 2.78 2.51 2.48 2.37 2.27 2.00 1.68 1.67 1.65 1.61 1.58 1.51 1.31 1.27 1.18 1.09 1.07 1.02 1.00 1.00 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 D:xy D:x2-y2 D:yz D:xz D:yz D:yz D:z2 D:yz D:yz D:z2 D:xz D:xy D:yz D:yz D:yz D:yz D:yz D:yz D:yz D:xz D:x2-y2 D:yz S -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 1.678 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 0.00 16 10 3 7 4 13 7 19 18 19 14 5 11 20 12 14 9 15 10 5 16 16 4 W W W W W W W W W W W W W W W W W W W W W W W 0.010 0.00 1403 A 4.78 3.28 3.19 2.55 2.32 2.27 2.10 1.88 1.86 1.82 1.72 1.63 1.59 1.55 1.54 1.48 1.47 1.42 1.40 1.24 1.15 1.12 1.11 1.03 1.03 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 3 1 D:xy D:x2-y2 D:xz D:xz D:x2-y2 D:z2 D:x2-y2 D:z2 D:x2-y2 D:yz D:x2-y2 D:xz D:z2 D:z2 D:yz D:x2-y2 D:xy D:yz D:z2 D:xz D:x2-y2 P:y D:yz D:z2 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 -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 1.33 0.80 0.80 1.33 14 10 5 19 7 6 5 16 15 17 19 14 14 5 18 11 5 9 20 8 17 71 8 10 40 W W W W W W W W W W W W W W W W W W W W W O W W O 0.023 0.00 1404 A 2.99 2.72 2.50 2.25 2.23 2.21 2.12 2.12 1.54 1.50 1.40 1.38 1.37 1.35 1.24 1.24 1.21 1.17 1.15 1.13 1.11 1.02 2 7 7 2 7 7 7 3 3 1 6 3 2 7 7 3 6 3 3 6 3 6 S S S S S S S D:xy D:xz S S D:x2-y2 S S S D:x2-y2 S D:yz D:x2-y2 S D:xy S 3.073 1.678 1.678 3.073 1.678 1.678 1.678 -4.382 -4.382 -6.581 -6.463 -4.382 3.073 1.678 1.678 -4.382 -6.463 -4.382 -4.382 -6.463 -4.382 -6.463 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.80 1.00 2.00 0.80 0.00 0.00 0.00 0.80 2.00 0.80 0.80 2.00 0.80 2.00 187 16 4 319 15 9 7 9 18 187 16 3 318 14 18 12 4 8 4 7 16 15 H W W H W W W W W H W W H W W W W W W W W W 0.106 0.00 1405 A 2.54 2.29 2.18 2.16 2.03 1.90 1.80 1.70 1.51 1.43 1.40 1.36 1.35 1.33 1.33 1.27 1.24 1.17 1.13 1.10 1.05 1.05 1.04 2 7 7 7 3 3 3 3 2 3 7 2 1 3 6 3 3 3 3 3 6 2 7 S S S S D:x2-y2 D:xy D:x2-y2 D:xy S D:x2-y2 S S S D:xz S D:x2-y2 D:xz D:xy D:xz D:xy S S S 3.073 1.678 1.678 1.678 -4.382 -4.382 -4.382 -4.382 3.073 -4.382 1.678 3.073 -6.581 -4.382 -6.463 -4.382 -4.382 -4.382 -4.382 -4.382 -6.463 3.073 1.678 0.00 0.00 0.00 0.00 0.80 0.80 0.80 0.80 0.00 0.80 0.00 0.00 1.00 0.80 2.00 0.80 0.80 0.80 0.80 0.80 2.00 0.00 0.00 187 14 7 16 4 9 12 20 268 3 15 201 187 11 7 8 15 6 8 11 14 340 4 H W W W W W W W H W W H H W W W W W W W W H W 0.155 0.00 1406 A 2.21 2.16 1.81 1.68 1.62 1.55 1.41 1.39 1.38 1.27 1.26 1.21 1.21 1.11 1.08 1.06 1.01 1.00 7 7 3 2 2 7 7 7 3 3 2 7 3 3 3 3 2 2 S S D:x2-y2 S S S S S D:xz D:yz S S D:xy D:xz D:z2 D:xz S S 1.678 1.678 -4.382 3.073 3.073 1.678 1.678 1.678 -4.382 -4.382 3.073 1.678 -4.382 -4.382 -4.382 -4.382 3.073 3.073 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.80 0.80 0.00 0.00 0.80 0.80 0.80 0.80 0.00 0.00 14 7 12 187 201 15 4 16 11 8 268 9 20 5 16 18 344 360 W W W H H W W W W W H W W W W W H H 0.192 0.00 1407 A 4.98 4.20 4.02 3.89 3.11 2.76 2.66 2.51 2.51 2.36 2.34 2.30 1.90 1.84 1.71 1.64 1.54 1.50 1.32 1.29 1.25 1.23 1.20 1.19 1.16 1.13 1.12 1.11 1.10 1.06 1.06 1.05 -1.05 -1.05 -1.03 1.02 1.01 1.01 1.00 2 2 7 2 2 2 2 7 7 2 7 2 6 1 2 1 1 2 7 2 2 2 1 6 6 1 7 2 1 2 2 6 3 3 3 7 7 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 P:x S S S S 3.073 3.073 1.678 3.073 3.073 3.073 3.073 1.678 1.678 3.073 1.678 3.073 -6.463 -6.581 3.073 -6.581 -6.581 3.073 1.678 3.073 3.073 3.073 -6.581 -6.463 -6.463 -6.581 1.678 3.073 -6.581 3.073 3.073 -6.463 11.266 11.266 2.910 1.678 1.678 3.073 3.073 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 2.00 2.00 1.00 0.00 0.00 1.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 271 205 16 209 204 270 203 15 6 269 18 297 16 271 323 205 209 199 5 224 268 261 270 6 15 297 17 284 204 335 197 18 124 136 2 19 13 210 328 H H W H H H H W W H W H W H H H H H W H H H H W W H W H H H H W C C P W W H H 0.225 0.00 1408 A 2.86 2.68 1.95 1.87 1.76 1.61 1.60 1.53 1.47 1.46 1.41 1.30 1.23 1.21 1.20 1.17 1.15 1.14 1.10 1.08 1.05 1.02 2 2 7 7 2 2 7 3 7 1 2 3 3 1 7 2 2 3 3 3 3 3 S S S S S S S D:x2-y2 S S S D:xz D:xy S S S S D:yz D:x2-y2 D:xz D:xz S 3.073 3.073 1.678 1.678 3.073 3.073 1.678 -4.382 1.678 -6.581 3.073 -4.382 -4.382 -6.581 1.678 3.073 3.073 -4.382 -4.382 -4.382 -4.382 -15.778 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 1.00 0.00 0.80 0.80 1.00 0.00 0.00 0.00 0.80 0.80 0.80 0.80 2.00 319 187 4 8 387 196 3 12 12 187 194 8 20 319 7 311 381 3 17 11 18 1 H H W W H H W W W H H W W H W H H W W W W P 0.274 0.00 1409 A 2.66 2.44 2.27 -2.20 -2.04 1.99 1.96 1.81 1.80 1.80 1.68 1.62 1.58 1.53 1.47 1.34 1.32 -1.23 1.14 1.09 1.06 1.05 -1.04 1.03 1.03 1.03 1.02 1.00 7 7 7 2 2 2 2 2 2 2 7 7 2 7 2 2 2 2 2 6 2 3 2 3 2 7 2 2 S S S S S S S S S S S S S S S S S S S S S D:z2 S D:xy S S S S 1.678 1.678 1.678 3.073 3.073 3.073 3.073 3.073 3.073 3.073 1.678 1.678 3.073 1.678 3.073 3.073 3.073 3.073 3.073 -6.463 3.073 -4.382 3.073 -4.382 3.073 1.678 3.073 3.073 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 0.00 0.00 0.00 0.00 2.00 0.00 0.80 0.00 0.80 0.00 0.00 0.00 0.00 10 8 5 379 373 297 295 371 294 234 17 19 387 3 238 372 230 304 315 8 397 16 299 9 389 12 365 384 W W W H H H H H H H W W H W H H H H H W H W H W H W H H 0.328 0.00 1410 A 5.50 4.81 3.32 2.73 2.64 2.46 2.16 2.03 -1.79 1.79 1.69 1.66 1.62 1.58 1.58 1.55 1.55 -1.45 1.42 1.40 1.39 1.32 1.27 1.27 1.22 1.19 1.18 -1.17 1.10 1.10 1.07 1.07 -1.05 -1.04 1.00 2 2 2 2 1 2 2 1 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 7 1 2 2 3 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 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 -6.581 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 1.678 -6.581 3.073 3.073 11.266 3.073 3.073 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 295 234 316 315 295 238 294 234 379 316 296 237 389 218 390 384 293 373 367 371 400 340 233 386 309 315 241 300 10 238 336 314 148 299 397 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 H H H W H H H C H H 0.359 0.00 1411 A 3.16 2.92 2.84 2.24 2.03 1.94 1.76 -1.66 1.65 1.56 1.54 1.52 1.49 1.48 1.45 1.39 1.36 1.35 1.33 1.25 1.25 1.24 1.21 1.19 1.17 1.08 1.02 7 2 2 2 2 2 2 2 6 2 2 2 2 2 1 2 2 7 2 2 2 2 1 2 2 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 1.678 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -6.463 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 3.073 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 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 14 201 268 209 271 252 202 253 14 210 245 279 248 291 268 227 269 6 256 218 257 208 201 336 219 280 221 W H H H H H H H W H H H H H H H H W H H H H H H H H H 0.383 0.00 1412 A 3.17 2.01 1.81 1.72 -1.59 1.44 1.40 1.27 1.23 1.19 1.17 1.11 1.11 1.10 1.09 1.08 1.05 1.03 3 3 3 3 2 2 3 2 2 3 2 2 3 2 1 2 1 3 D:z2 D:x2-y2 D:xz D:xy S S D:z2 S S D:xz S S D:xy S P:z S P:y D:z2 -4.382 -4.382 -4.382 -4.382 3.073 3.073 -4.382 3.073 3.073 -4.382 3.073 3.073 -4.382 3.073 -9.955 3.073 -9.955 -4.382 0.80 0.80 0.80 0.80 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.00 0.80 0.00 1.33 0.00 1.33 0.80 10 7 5 19 253 390 16 262 218 10 266 256 14 367 53 255 50 19 W W W W H H W H H W H H W H O H O W 0.408 0.00 1413 A -3.77 3.07 3.04 2.49 2.29 2.26 2.23 2.07 1.86 1.85 1.83 -1.74 1.66 1.56 1.51 1.41 1.40 1.37 1.35 1.29 -1.26 1.26 1.26 1.25 1.25 1.24 1.22 1.21 1.19 1.17 1.16 1.16 1.15 1.15 1.13 1.13 1.10 1.04 1.04 1.03 2 2 2 2 7 2 7 2 2 2 7 1 2 2 2 2 7 2 1 2 2 2 2 6 1 2 2 1 2 2 2 1 2 2 2 2 2 6 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 3.073 3.073 3.073 3.073 1.678 3.073 1.678 3.073 3.073 3.073 1.678 -6.581 3.073 3.073 3.073 3.073 1.678 3.073 -6.581 3.073 3.073 3.073 3.073 -6.463 -6.581 3.073 3.073 -6.581 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 -6.463 3.073 3.073 0.00 0.00 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 0.00 0.00 1.00 0.00 0.00 0.00 0.00 2.00 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 2.00 0.00 0.00 253 199 262 255 6 242 14 203 198 244 5 253 389 319 400 197 16 249 199 196 379 269 384 6 255 254 256 262 259 264 320 244 210 386 194 263 339 14 376 280 H H H H W H W H H H W H H H H H W H H H H H H W H H H H H H H H H H H H H W H H 0.434 0.00 1414 A 4.32 3.49 3.46 3.18 2.83 2.63 2.51 2.42 2.29 2.24 2.12 2.01 1.94 1.90 1.90 1.76 1.70 1.67 1.65 1.54 1.50 1.49 1.49 1.34 1.28 1.27 1.26 1.25 1.23 1.21 -1.21 1.21 1.21 1.21 1.19 1.16 1.13 1.11 1.08 1.06 1.03 1.01 2 2 7 2 2 2 2 1 2 2 7 2 2 1 2 6 1 2 2 1 2 1 1 2 2 2 1 2 1 1 2 1 2 1 2 2 2 2 1 6 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 P:x S S S S S S S S S S S 3.073 3.073 1.678 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 1.678 3.073 3.073 -6.581 3.073 -6.463 -6.581 3.073 3.073 -6.581 3.073 -6.581 -6.581 3.073 3.073 3.073 -6.581 3.073 -6.581 -6.581 5.519 -6.581 3.073 -6.581 3.073 3.073 3.073 3.073 -6.581 -6.463 -6.581 3.073 0.00 0.00 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 2.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 2.00 1.00 0.00 295 234 8 215 213 278 315 295 280 316 12 367 233 316 390 8 278 279 381 234 383 215 280 314 288 290 381 286 213 315 94 390 311 311 241 305 388 214 279 12 367 296 H H W H H H H H H H W 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 H H W H H 0.452 0.00 1415 A 6.00 4.30 4.13 3.42 2.72 2.72 2.32 1.99 1.93 1.91 1.71 1.67 1.56 1.53 1.46 1.42 1.36 1.21 1.20 1.17 -1.17 1.12 1.03 1.01 -1.01 1.00 2 2 2 2 1 1 2 1 7 1 2 2 2 2 2 1 2 2 2 2 2 2 7 6 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 P:x S 3.073 3.073 3.073 3.073 -6.581 -6.581 3.073 -6.581 1.678 -6.581 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 3.073 1.678 -6.463 5.519 3.073 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 215 213 278 290 215 278 281 213 8 290 288 217 216 214 280 281 319 311 248 205 207 279 12 8 94 387 H H H H H H H H W H H H H H H H H H H H H H W W C H 0.471 0.00 1416 A 6.29 5.49 4.55 4.52 4.30 4.07 3.96 3.86 3.77 3.68 3.57 3.26 3.14 2.71 -2.52 2.43 2.20 2.16 1.84 1.84 1.63 1.63 1.59 1.59 1.58 1.57 -1.56 1.52 1.50 -1.43 -1.40 1.30 1.27 -1.24 -1.20 -1.14 1.14 1.13 -1.12 1.09 -1.04 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 1 1 1 2 1 2 2 1 1 1 1 2 7 1 2 3 2 2 2 2 3 1 7 2 1 2 S S S S S S S S S S S S S S P:y S S S S S S S S S S S P:y S S P:y S S S P:y P:y S S S S S P:y 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 5.519 -6.581 -6.581 -6.581 3.073 -6.581 3.073 3.073 -6.581 -6.581 -6.581 -6.581 5.519 1.678 -6.581 5.519 11.266 3.073 3.073 5.519 5.519 11.266 -6.581 1.678 3.073 -6.581 5.519 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 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 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 1.00 0.00 351 191 185 357 190 351 348 192 354 353 356 195 352 354 107 348 353 191 193 190 189 194 356 185 352 357 104 14 195 106 163 345 201 164 105 105 192 9 350 193 165 H H H H H H H H H H H H H H C H H H H H H H H H H H C W H C C H H C C C H W H H C 0.476 0.00 1417 A 2.20 2.05 1.91 1.81 1.81 1.71 -1.49 1.44 1.40 1.38 1.32 1.25 1.25 1.23 1.16 1.16 1.15 1.14 1.12 1.07 1.05 1.03 1.01 2 7 2 2 7 2 2 2 2 2 2 2 1 2 2 2 2 7 2 6 2 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 3.073 1.678 3.073 3.073 1.678 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 1.678 3.073 -6.463 3.073 3.073 3.073 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 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 220 5 333 219 7 221 253 319 254 229 389 201 333 345 227 228 343 12 263 7 334 243 210 H W H H W H H H H H H H H H H H H W H W H H H 0.487 0.00 1418 A 2.84 2.44 2.38 2.32 2.29 -2.17 2.14 2.14 2.06 1.83 1.82 1.81 1.72 1.70 1.67 1.66 1.63 1.57 1.57 1.50 1.47 1.46 1.44 1.40 1.35 1.32 1.30 -1.25 1.25 -1.17 1.17 1.15 -1.15 1.14 1.11 1.08 -1.06 1.06 1.05 -1.05 1.02 2 2 2 2 7 2 2 2 2 2 1 2 2 7 1 2 7 2 2 1 2 6 2 2 2 2 2 2 2 1 1 1 2 1 1 1 3 2 1 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 P:y S S S S P:y S S S S S S P:y S 3.073 3.073 3.073 3.073 1.678 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 1.678 -6.581 3.073 1.678 3.073 3.073 -6.581 3.073 -6.463 3.073 3.073 3.073 3.073 3.073 5.519 3.073 -6.581 -6.581 -6.581 5.519 -6.581 -6.581 -6.581 11.266 3.073 -6.581 5.519 -6.581 0.00 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 1.00 0.00 0.00 0.00 0.00 1.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 254 263 248 251 7 253 264 243 256 265 254 210 341 6 251 211 11 342 343 248 319 7 360 245 205 246 345 98 270 253 256 263 122 245 360 243 115 353 353 117 264 H H H H W H H H H H H H H W H H W H H H H W H H H H H C H H H H C H H H C H H C H 0.495 0.00 1419 A 3.46 3.24 2.12 2.09 1.93 1.87 1.68 1.61 1.57 1.48 1.48 1.47 1.46 1.40 1.40 1.39 1.32 1.32 1.26 1.25 1.22 1.22 1.19 1.17 1.15 1.13 1.09 1.08 1.07 1.05 1.03 1.00 2 7 2 1 6 2 2 2 2 2 2 2 2 2 2 2 2 7 2 2 2 1 2 2 1 2 2 2 7 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 3.073 1.678 3.073 -6.581 -6.463 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 3.073 -6.581 3.073 3.073 -6.581 3.073 3.073 3.073 1.678 3.073 3.073 -6.581 0.00 0.00 0.00 1.00 2.00 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 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 297 16 224 297 16 335 199 215 190 309 348 323 201 234 185 221 237 18 219 337 352 323 357 339 335 222 203 268 14 345 213 224 H W H H W H H H H H H H H H H H H W H H H H H H H H H H W H H H 0.534 0.00 1420 A 4.32 3.52 2.63 2.57 2.55 2.47 2.37 2.37 2.31 2.14 -2.13 2.07 2.01 1.81 1.79 1.64 1.60 1.56 1.44 1.43 1.39 1.35 1.32 1.31 1.30 1.26 1.25 1.22 1.19 1.14 1.11 1.08 1.05 1.05 -1.05 -1.02 1.01 7 2 2 6 2 2 2 2 2 7 2 2 2 1 1 2 2 2 1 2 2 1 2 2 1 7 2 2 2 2 1 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 S S S S S S S S S S S S S P:x S S 1.678 3.073 3.073 -6.463 3.073 3.073 3.073 3.073 3.073 1.678 3.073 3.073 3.073 -6.581 -6.581 3.073 3.073 3.073 -6.581 3.073 3.073 -6.581 3.073 3.073 -6.581 1.678 3.073 3.073 3.073 3.073 -6.581 3.073 -6.581 -6.581 5.519 3.073 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 1.00 1.00 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 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 19 312 306 19 241 234 305 296 238 12 307 240 239 312 305 380 397 366 234 391 390 306 313 237 296 10 367 231 381 372 238 302 308 241 143 232 210 W H H W H H H H H W H H H H H H H H H H H H H H H W H H H H H H H H C H H 0.547 0.00 1421 A 2.60 2.56 2.45 2.43 2.42 2.39 2.05 1.87 1.85 1.81 1.75 1.71 1.65 1.54 1.51 1.45 1.39 1.27 1.23 1.23 1.19 1.18 1.18 1.13 1.12 1.11 1.08 1.07 1.03 2 2 2 2 7 2 2 2 2 2 2 2 2 6 2 2 1 1 7 1 1 1 2 1 2 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 3.073 3.073 3.073 3.073 1.678 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -6.463 3.073 3.073 -6.581 -6.581 1.678 -6.581 -6.581 -6.581 3.073 -6.581 3.073 -6.581 3.073 -6.581 3.073 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 2.00 0.00 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 0.00 241 380 397 366 11 394 296 365 274 389 386 376 367 11 240 313 380 296 5 397 376 241 238 366 262 274 199 394 239 H H H H W H H H H H H H H W H H H H W H H H H H H H H H H 0.556 0.00 1422 A 2.54 2.20 2.07 2.02 2.00 1.93 1.91 1.83 1.72 -1.69 1.66 1.57 1.56 -1.55 1.53 1.52 1.45 1.45 1.40 1.39 -1.39 -1.37 1.36 1.30 1.28 -1.25 1.24 1.24 1.24 1.24 1.22 1.19 1.17 1.17 1.15 -1.12 -1.12 1.12 1.11 -1.11 1.11 1.08 1.07 1.06 1.05 1.04 1.03 1.02 1.01 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 1 1 7 2 1 1 7 2 2 2 1 2 2 1 2 2 3 2 6 2 2 S S S S S S S S S P:x S S S P:x S S S S S S P:x P:x S S S P:x S S S S S S S S S S P:x S S P:x S S S S D:x2-y2 S S S S 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 5.519 -6.581 3.073 3.073 5.519 -6.581 3.073 3.073 3.073 -6.581 3.073 5.519 5.519 -6.581 3.073 3.073 5.519 3.073 3.073 -6.581 -6.581 1.678 3.073 -6.581 -6.581 1.678 3.073 5.519 3.073 -6.581 5.519 3.073 -6.581 3.073 3.073 -4.382 3.073 -6.463 3.073 3.073 0.00 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 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.80 0.00 2.00 0.00 0.00 312 328 241 340 324 306 229 330 302 158 328 305 325 110 312 220 314 313 324 266 108 109 340 332 239 156 262 333 322 305 13 274 302 306 18 307 111 327 330 155 329 325 294 249 10 255 13 204 260 H H H H H H H H H C H H H C H H H H H H C C H H H C H H H H W H H H W H C H H C H H H H W H W H H 0.568 0.00 1423 A 3.89 3.22 2.82 2.45 2.28 2.06 2.04 1.95 1.84 1.83 1.79 1.77 1.74 1.73 1.67 1.64 1.61 1.60 1.59 1.47 1.40 1.36 -1.32 1.30 1.29 1.27 1.25 1.24 1.19 1.13 1.09 1.08 1.08 1.05 1.03 1.01 1.01 7 2 2 6 1 2 1 2 2 2 2 2 2 1 2 2 2 2 1 1 1 2 2 2 2 2 7 2 1 2 2 1 1 2 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 P:y S S S S S S S S S S S S S S 1.678 3.073 3.073 -6.463 -6.581 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 -6.581 -6.581 -6.581 3.073 5.519 3.073 3.073 3.073 1.678 3.073 -6.581 3.073 3.073 -6.581 -6.581 3.073 3.073 -6.581 3.073 0.00 0.00 0.00 2.00 1.00 0.00 1.00 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 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 10 274 372 10 372 266 274 208 283 241 390 287 247 287 198 377 395 371 371 377 247 288 90 254 273 203 5 296 283 375 259 208 266 202 313 254 315 W H H W H H H H H H H H H H H H H H H H H H C H H H W H H H H H H H H H H 0.571 0.00 1424 A 5.08 4.45 3.92 3.38 3.07 3.04 3.04 2.97 2.94 2.86 2.70 2.64 2.61 2.61 2.40 -2.33 -2.20 2.12 2.01 -2.01 1.86 1.68 1.66 1.63 1.52 -1.52 1.40 1.38 1.34 -1.32 1.29 1.26 1.22 1.22 1.19 -1.19 -1.14 1.07 2 2 2 1 2 1 1 2 2 1 1 1 2 2 2 2 2 1 2 2 7 1 2 2 1 2 2 1 6 2 1 1 1 7 2 2 2 2 S S S S S S S S S S S S S S S P:z P:z S S P:z S S S S S P:z S S S P:z S S S S S P:z P:z S 3.073 3.073 3.073 -6.581 3.073 -6.581 -6.581 3.073 3.073 -6.581 -6.581 -6.581 3.073 3.073 3.073 5.519 5.519 -6.581 3.073 5.519 1.678 -6.581 3.073 3.073 -6.581 5.519 3.073 -6.581 -6.463 5.519 -6.581 -6.581 -6.581 1.678 3.073 5.519 5.519 3.073 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 2.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 266 251 254 254 262 247 251 246 267 266 262 246 260 247 263 99 113 260 249 93 5 263 372 198 267 97 371 372 5 98 249 198 371 10 204 120 119 255 H H H H H H H H H H H H H H H C C H H C W H H H H C H H W C H H H W H C C H 0.592 0.00 1425 A 6.34 6.08 5.09 4.57 3.93 3.85 3.33 3.28 2.31 -2.05 -2.01 -1.94 1.88 1.75 1.74 1.67 -1.44 1.32 1.29 1.26 1.24 1.23 1.21 1.09 1.04 2 2 1 2 1 2 2 1 3 2 2 2 1 2 1 2 2 3 3 3 1 3 2 3 3 S S S S S S S S D:xy P:z P:z P:z S S S S P:z D:xz D:xy D:x2-y2 S D:xz S D:z2 D:x2-y2 3.073 3.073 -6.581 3.073 -6.581 3.073 3.073 -6.581 -4.382 5.519 5.519 5.519 -6.581 3.073 -6.581 3.073 5.519 -4.382 -4.382 -4.382 -6.581 -4.382 3.073 -4.382 -4.382 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.80 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.80 0.80 0.80 1.00 0.80 0.00 0.80 0.80 287 274 287 283 274 272 206 283 14 125 112 95 272 273 206 288 128 5 19 10 288 19 371 5 7 H H H H H H H H W C C C H H H H C W W W H W H W W 0.595 0.00 1426 A 3.06 2.64 2.55 2.31 2.20 2.06 1.79 1.71 1.71 1.70 -1.64 1.64 1.63 1.55 1.53 1.48 -1.48 -1.44 1.43 1.41 1.37 -1.36 1.31 -1.22 -1.19 1.17 1.16 1.14 1.10 1.08 1.07 -1.06 1.06 1.03 1.02 -1.01 1.01 1.00 3 2 2 2 2 3 2 2 3 2 2 1 1 1 2 1 2 2 3 1 3 2 2 2 2 1 2 2 3 2 2 2 2 3 3 2 3 2 D:x2-y2 S S S S D:xy S S D:xz S P:x S S S S S P:x P:x D:yz S D:z2 P:x S P:x P:x S S S D:yz S S P:x S D:z2 D:xz P:x D:xy S -4.382 3.073 3.073 3.073 3.073 -4.382 3.073 3.073 -4.382 3.073 5.519 -6.581 -6.581 -6.581 3.073 -6.581 5.519 5.519 -4.382 -6.581 -4.382 5.519 3.073 5.519 5.519 -6.581 3.073 3.073 -4.382 3.073 3.073 5.519 3.073 -4.382 -4.382 5.519 -4.382 3.073 0.80 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.80 1.00 0.80 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.80 0.80 0.00 0.80 0.00 10 186 351 355 350 16 346 359 5 195 104 350 351 355 185 359 170 105 19 186 19 106 341 167 107 346 364 222 3 229 328 171 324 7 19 164 14 348 W H H H H W H H W H C H H H H H C C W H W C H C C H H H W H H C H W W C W H 0.633 0.00 1427 A 4.09 3.54 2.86 2.60 2.43 2.31 2.23 2.11 2.07 1.96 1.84 1.73 1.67 1.57 -1.53 1.47 1.38 -1.36 1.35 1.30 1.28 1.27 1.27 1.25 -1.21 1.16 1.15 1.14 1.11 1.04 1.02 2 2 2 2 1 2 2 1 2 2 3 1 1 3 2 2 3 2 3 2 3 1 2 1 2 2 2 2 2 1 1 S S S S S S S S S S D:x2-y2 S S D:z2 P:z S D:xz P:z D:x2-y2 S D:xy S S S P:z S S S S S S 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 -6.581 3.073 3.073 -4.382 -6.581 -6.581 -4.382 5.519 3.073 -4.382 5.519 -4.382 3.073 -4.382 -6.581 3.073 -6.581 5.519 3.073 3.073 3.073 3.073 -6.581 -6.581 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.80 1.00 1.00 0.80 0.00 0.00 0.80 0.00 0.80 0.00 0.80 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 287 206 272 210 287 286 216 206 283 290 7 272 283 10 95 366 14 112 4 274 14 210 277 216 125 392 367 386 211 286 290 H H H H H H H H H H W H H W C H W C W H W H H H C H H H H H H 0.645 0.00 1428 A 4.01 3.11 3.10 2.81 2.70 2.62 2.52 2.32 2.29 2.14 2.12 2.08 -1.79 1.79 -1.77 1.75 -1.73 1.72 1.68 -1.50 1.50 1.40 -1.38 -1.38 1.38 1.37 1.33 1.28 1.27 1.26 1.25 1.23 1.20 1.18 1.17 1.13 1.09 -1.05 1.04 -1.02 2 2 2 2 1 2 2 1 2 2 2 2 2 1 2 1 2 1 3 2 1 2 2 2 1 2 3 2 3 1 1 3 2 2 1 1 3 2 2 2 S S S S S S S S S S S S P:x S P:x S P:x S D:z2 P:x S S P:x P:x S S D:xy S D:yz S S D:xz S S S S D:z2 P:x S P:x 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 5.519 -6.581 5.519 -6.581 5.519 -6.581 -4.382 5.519 -6.581 3.073 5.519 5.519 -6.581 3.073 -4.382 3.073 -4.382 -6.581 -6.581 -4.382 3.073 3.073 -6.581 -6.581 -4.382 5.519 3.073 5.519 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.80 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.80 0.00 0.80 1.00 1.00 0.80 0.00 0.00 1.00 1.00 0.80 0.00 0.00 0.00 350 346 355 364 350 363 342 355 186 185 351 359 170 359 104 346 107 364 7 167 186 356 105 106 363 341 16 347 4 351 356 7 302 305 342 185 19 164 306 165 H H H H H H H H H H H H C H C H C H W C H H C C H H W H W H H W H H H H W C H C 0.654 0.00 1429 A 5.07 3.61 3.40 2.97 2.78 2.46 2.25 2.09 2.04 1.80 1.67 1.67 1.59 1.58 1.54 1.54 1.45 1.40 1.40 1.36 1.35 1.34 -1.32 1.28 1.17 -1.11 1.09 1.04 1.03 1.01 2 2 7 1 2 2 2 2 6 1 2 2 1 3 7 1 2 2 2 2 2 7 2 2 1 2 2 2 3 2 S S S S S S S S S S S S S D:yz S S S S S S S S S S S P:z S S D:yz S 3.073 3.073 1.678 -6.581 3.073 3.073 3.073 3.073 -6.463 -6.581 3.073 3.073 -6.581 -4.382 1.678 -6.581 3.073 3.073 3.073 3.073 3.073 1.678 3.073 3.073 -6.581 5.519 3.073 3.073 -4.382 3.073 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 2.00 1.00 0.00 0.00 1.00 0.80 0.00 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 0.80 0.00 387 399 3 387 391 378 388 395 3 399 382 392 391 3 19 378 398 339 226 305 306 17 379 369 388 180 186 371 15 227 H H W H H H H H W H H H H W W H H H H H H W H H H C H H W H 0.665 0.00 1430 A 4.06 3.57 3.32 3.01 2.99 2.90 2.73 2.59 2.41 2.22 2.20 2.18 2.09 2.06 2.00 1.88 1.88 1.84 1.76 1.73 1.58 1.57 1.55 1.52 1.50 1.48 1.44 1.37 1.36 1.35 1.30 1.27 1.24 1.24 1.23 1.22 -1.20 1.15 1.10 -1.09 1.09 1.08 1.05 1.03 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 2 1 2 2 1 1 2 1 2 1 1 2 2 2 2 1 1 2 2 2 2 2 1 1 2 1 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 P:y S S P:z S S S S 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 -6.581 -6.581 3.073 -6.581 3.073 3.073 -6.581 -6.581 3.073 -6.581 3.073 -6.581 -6.581 3.073 3.073 3.073 3.073 -6.581 -6.581 3.073 3.073 3.073 3.073 5.519 -6.581 -6.581 5.519 -6.581 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 0.00 0.00 1.00 1.00 1.00 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 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 226 363 227 188 342 339 302 309 218 192 334 364 309 302 226 320 363 225 345 227 339 338 188 223 334 342 194 306 361 305 218 364 221 336 358 310 110 306 320 105 305 297 362 192 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 H H H H H H H H H H H C H H C H H H H 0.672 0.00 1431 A 5.14 4.41 4.29 3.37 2.43 2.38 1.95 1.85 1.77 1.68 1.47 1.35 1.33 1.31 1.26 1.10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 D:yz D:yz D:yz D:yz D:x2-y2 D:z2 D:x2-y2 D:x2-y2 D:z2 D:xy D:yz D:yz D:xy D:xy D:xy 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 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 15 6 17 8 3 4 13 4 12 8 3 13 16 15 13 6 W W W W W W W W W W W W W W W W 0.679 0.00 1432 A 5.45 4.67 3.91 3.82 3.46 2.12 1.70 1.31 1.30 1.27 1.26 1.20 1.10 1.07 1.04 1.01 3 3 3 3 3 3 3 3 7 3 3 2 3 6 2 3 D:yz D:yz D:xz D:yz D:yz D:xz D:z2 D:x2-y2 S D:x2-y2 D:x2-y2 S D:xz S S D:x2-y2 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 1.678 -4.382 -4.382 3.073 -4.382 -6.463 3.073 -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 0.80 2.00 0.00 0.80 18 11 9 9 20 20 20 3 3 5 11 387 11 3 391 4 W W W W W W W W W W W H W W H W 0.692 0.00 1433 A 2.90 2.85 2.59 2.44 2.32 2.32 2.22 2.13 2.10 2.01 2.01 1.98 -1.89 1.88 1.80 1.79 1.75 1.75 1.66 1.63 -1.61 -1.57 1.55 1.55 -1.51 1.47 1.42 1.39 1.38 1.32 1.32 1.28 1.25 1.25 1.24 1.22 1.22 1.21 1.20 1.19 1.17 1.07 1.05 1.00 2 2 1 1 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 1 2 2 1 2 1 2 2 2 2 1 2 2 2 1 1 2 2 1 S S S S S S S S S S S S P:y S S S S S S S P:y P:y 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 -6.581 -6.581 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 5.519 3.073 3.073 3.073 3.073 3.073 3.073 3.073 5.519 5.519 -6.581 -6.581 3.073 -6.581 3.073 3.073 -6.581 3.073 -6.581 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 -6.581 -6.581 3.073 3.073 -6.581 0.00 0.00 1.00 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 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 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 1.00 1.00 0.00 0.00 1.00 280 276 276 280 279 199 208 256 279 198 302 248 94 217 323 288 269 247 309 216 95 96 256 302 207 199 320 291 309 202 286 324 271 215 286 208 259 266 219 323 248 209 284 291 H H H H H H H H H H H H C H H H H H H H C C H H H H H H H H H H H H H H H H H H H H H H 0.698 0.00 1434 A 2.72 2.61 2.54 2.43 2.36 2.22 2.21 2.15 1.94 1.90 1.88 1.80 1.75 1.75 1.73 1.71 1.58 1.57 -1.54 1.53 1.50 1.44 1.42 1.37 -1.37 1.29 1.28 -1.27 1.26 -1.25 -1.24 1.21 1.20 1.18 1.17 1.14 1.12 1.12 1.11 1.10 1.10 1.08 1.01 2 2 2 2 2 1 1 1 1 2 2 2 1 2 2 1 2 2 2 2 2 2 2 2 2 1 2 2 1 2 2 1 2 1 2 1 1 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:y S S S S S P:y S S P:y S S S S S S S S S S S S S S S 3.073 3.073 3.073 3.073 3.073 -6.581 -6.581 -6.581 -6.581 3.073 3.073 3.073 -6.581 3.073 3.073 -6.581 3.073 3.073 5.519 3.073 3.073 3.073 3.073 3.073 5.519 -6.581 3.073 5.519 -6.581 3.073 3.073 -6.581 3.073 -6.581 3.073 -6.581 -6.581 3.073 3.073 3.073 3.073 3.073 3.073 0.00 0.00 0.00 0.00 0.00 1.00 1.00 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 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 309 280 323 302 276 280 309 276 302 324 279 297 279 208 256 323 219 217 94 269 216 320 337 288 95 286 286 96 219 308 207 324 215 256 314 337 297 247 199 198 221 318 335 H H H H H H H H H H H H H H H H H H C H H H H H C H H C H H H H H H H H H H H H H H H 0.720 0.00 1435 A 2.78 2.54 2.11 2.06 2.04 1.99 1.90 1.89 1.80 1.76 1.71 1.69 1.61 1.60 1.58 1.46 1.44 1.25 1.24 1.06 1.06 1.03 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 D:yz D:yz D:yz D:yz D:yz D:yz D:z2 D:yz D:xz D:yz D:z2 D:yz D:yz D:z2 D:x2-y2 D:z2 D:x2-y2 D:xy D:xy D:yz D:xz D:xz -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 17 13 3 18 4 8 6 15 8 6 4 11 12 12 10 20 11 9 16 9 7 19 W W W W W W W W W W W W W W W W W W W W W W 0.808 0.00 1436 A 4.93 4.84 2.94 2.76 2.55 2.23 2.00 1.64 1.46 1.41 1.40 1.37 1.28 1.24 1.24 1.22 1.20 1.17 1.16 1.15 1.14 1.14 1.12 -1.12 1.11 7 7 6 6 2 2 2 2 2 2 1 7 2 1 1 2 7 7 2 1 2 7 1 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 P:x S 1.678 1.678 -6.463 -6.463 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 1.678 3.073 -6.581 -6.581 3.073 1.678 1.678 3.073 -6.581 3.073 1.678 -6.581 2.910 3.073 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 9 8 8 9 241 227 339 399 336 386 241 16 313 339 313 190 18 5 388 386 234 14 227 1 392 W W W W H H H H H H H W H H H H W W H H H W H P H 0.830 0.00 1437 A 3.61 3.25 3.23 2.97 2.45 2.02 2.02 1.94 1.93 1.78 1.78 1.63 1.61 1.58 1.56 1.53 1.53 1.51 1.48 1.37 1.36 1.34 1.30 1.30 1.26 1.22 1.21 -1.20 1.20 1.19 1.16 1.12 1.11 1.10 1.09 1.07 1.07 1.06 1.03 1.03 1.01 1.00 2 7 7 2 7 6 6 1 7 2 2 1 2 2 1 2 2 6 1 2 2 2 1 2 2 2 7 2 1 2 6 2 2 2 1 2 2 7 2 6 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 P:z S S S S S S S S S S S S S S 3.073 1.678 1.678 3.073 1.678 -6.463 -6.463 -6.581 1.678 3.073 3.073 -6.581 3.073 3.073 -6.581 3.073 3.073 -6.463 -6.581 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 1.678 5.519 -6.581 3.073 -6.463 3.073 3.073 3.073 -6.581 3.073 3.073 1.678 3.073 -6.463 3.073 -6.581 0.00 0.00 0.00 0.00 0.00 2.00 2.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 2.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 2.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 2.00 0.00 1.00 206 6 20 214 15 6 20 206 11 391 212 214 386 290 386 367 242 15 376 389 390 286 288 376 202 270 5 174 391 208 11 394 288 216 389 245 269 4 207 5 248 390 H W W H W W W H W H H H H H H H H W H H H H H H H H W C H H W H H H H H H W H W H H 0.872 0.00 1438 A 4.52 4.31 3.14 3.10 2.73 2.73 2.70 2.60 2.37 2.37 2.34 2.25 2.12 1.90 1.90 1.87 1.87 -1.71 1.60 1.56 1.50 -1.49 -1.48 1.47 1.47 1.41 1.39 1.37 -1.36 1.35 1.35 1.32 1.31 1.27 1.25 1.24 1.17 1.16 1.16 -1.14 -1.14 -1.08 1.07 -1.03 2 2 7 2 1 2 7 2 2 2 1 6 6 1 2 2 1 2 1 2 2 2 2 2 7 2 1 1 2 1 1 7 1 2 1 1 2 6 2 2 2 2 1 2 S S S S S S S S S S S S S S S S S P:y S S S P:z P:y S S S S S P:z S S S S S S S S S S P:y P:z P:y S P:y 3.073 3.073 1.678 3.073 -6.581 3.073 1.678 3.073 3.073 3.073 -6.581 -6.463 -6.463 -6.581 3.073 3.073 -6.581 5.519 -6.581 3.073 3.073 5.519 5.519 3.073 1.678 3.073 -6.581 -6.581 5.519 -6.581 -6.581 1.678 -6.581 3.073 -6.581 -6.581 3.073 -6.463 3.073 5.519 5.519 5.519 -6.581 5.519 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 2.00 2.00 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 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 2.00 0.00 0.00 0.00 0.00 1.00 0.00 227 319 7 226 227 196 8 188 221 218 319 7 8 218 323 333 226 149 323 363 336 156 160 191 19 334 188 221 155 336 220 12 334 220 196 333 193 19 395 151 157 111 363 150 H H W H H H W H H H H W W H H H H C H H H C C H W H H H C H H W H H H H H W H C C C H C 0.891 0.00 1439 A 2.83 2.76 2.73 2.71 2.49 2.39 2.30 2.18 2.15 1.98 1.82 1.66 1.56 1.53 1.53 1.51 1.51 1.46 1.45 1.43 1.36 1.33 1.32 1.29 1.24 1.19 1.14 1.09 1.09 1.09 1.06 2 7 2 2 2 7 2 2 6 2 6 2 1 2 1 7 2 2 1 1 1 2 1 7 2 2 6 1 2 7 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 3.073 1.678 3.073 3.073 3.073 1.678 3.073 3.073 -6.463 3.073 -6.463 3.073 -6.581 3.073 -6.581 1.678 3.073 3.073 -6.581 -6.581 -6.581 3.073 -6.581 1.678 3.073 3.073 -6.463 -6.581 3.073 1.678 3.073 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 2.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 2.00 1.00 0.00 0.00 0.00 205 15 200 225 198 5 211 199 15 256 5 201 199 395 205 20 271 210 198 225 256 204 200 9 364 319 8 211 273 8 202 H W H H H W H H W H W H H H H W H H H H H H H W H H W H H W H 0.913 0.00 1440 A 3.06 2.46 2.41 2.37 2.35 2.33 2.24 2.21 2.20 2.16 2.08 2.04 2.01 1.97 1.88 1.83 1.75 1.71 1.65 1.58 1.56 -1.54 1.47 1.44 1.42 1.41 1.30 1.30 1.25 1.20 1.19 1.17 -1.16 1.13 1.09 -1.03 1.03 1.03 1.00 2 2 2 2 2 2 7 7 7 1 2 6 2 2 1 7 1 2 1 1 6 2 6 6 1 2 2 1 2 1 1 2 2 1 2 3 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:y S S S S S S 3.073 3.073 3.073 3.073 3.073 3.073 1.678 1.678 1.678 -6.581 3.073 -6.463 3.073 3.073 -6.581 1.678 -6.581 3.073 -6.581 -6.581 -6.463 5.519 -6.463 -6.463 -6.581 3.073 3.073 -6.581 3.073 -6.581 -6.581 3.073 5.519 -6.581 3.073 11.266 3.073 3.073 -6.581 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 2.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 2.00 0.00 2.00 2.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 242 248 245 264 243 244 8 14 5 248 381 8 400 386 386 18 245 399 242 255 18 114 5 14 371 255 388 243 258 381 244 225 175 388 251 118 392 197 264 H H H H H H W W W H H W H H H W H H H H W C W W H H H H H H H H C H H C H H H 0.919 0.00 1441 A 3.25 2.82 2.32 2.32 2.01 1.96 1.70 1.68 1.67 1.65 1.63 1.61 1.59 1.53 1.52 1.42 1.41 1.39 -1.34 1.31 1.25 1.24 1.22 1.22 1.18 1.18 1.17 1.15 1.08 1.06 1.05 1.04 7 6 2 2 7 1 2 1 2 1 2 2 2 2 7 6 1 2 2 2 2 2 2 1 1 2 2 2 2 7 2 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 1.678 -6.463 3.073 3.073 1.678 -6.581 3.073 -6.581 3.073 -6.581 3.073 3.073 3.073 3.073 1.678 -6.463 -6.581 3.073 5.519 3.073 3.073 3.073 3.073 -6.581 -6.581 3.073 3.073 3.073 3.073 1.678 3.073 -6.581 0.00 2.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 2.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 9 9 338 220 5 338 357 333 343 220 194 221 214 342 14 5 327 333 152 187 321 219 236 221 357 327 192 190 395 16 345 321 W W H H W H H H H H H H H H W W H H C H H H H H H H H H H W H H 0.971 0.00 1442 A 4.72 3.78 3.75 3.69 3.47 3.45 2.99 2.91 2.83 2.61 2.29 2.29 2.24 1.92 1.79 1.75 1.58 1.54 1.52 1.50 -1.46 1.40 1.34 1.33 1.33 -1.32 1.31 1.28 1.19 -1.15 1.08 -1.08 1.06 1.04 1.03 -1.01 1.00 7 2 6 2 1 2 2 7 2 1 2 6 2 1 1 2 2 1 1 1 2 1 1 2 2 2 2 2 2 3 1 2 1 1 1 2 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 P:x S S S S S P:x S S S P:z S 1.678 3.073 -6.463 3.073 -6.581 3.073 3.073 1.678 3.073 -6.581 3.073 -6.463 3.073 -6.581 -6.581 3.073 3.073 -6.581 -6.581 -6.581 5.519 -6.581 -6.581 3.073 3.073 5.519 3.073 3.073 3.073 11.266 -6.581 5.519 -6.581 -6.581 -6.581 5.519 3.073 0.00 0.00 2.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 2.00 0.00 1.00 1.00 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 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 11 397 11 380 380 366 399 20 398 397 264 20 394 366 399 387 243 387 394 398 175 372 371 371 396 178 400 364 389 181 364 176 264 382 243 173 247 W H W H H H H W H H H W H H H H H H H H C H H H H C H H H C H C H H H C H 0.982 0.00 1443 A 2.75 2.20 2.11 2.01 1.83 1.82 1.71 1.69 1.65 1.58 1.44 1.42 1.39 1.25 1.23 1.19 1.17 1.13 1.11 1.09 1.07 1.05 1.05 1.05 1.03 7 7 6 7 6 6 2 2 2 2 2 1 1 7 1 2 2 2 1 2 2 2 6 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 1.678 1.678 -6.463 1.678 -6.463 -6.463 3.073 3.073 3.073 3.073 3.073 -6.581 -6.581 1.678 -6.581 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 -6.463 3.073 3.073 0.00 0.00 2.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 2.00 0.00 0.00 12 16 16 7 12 7 225 366 309 388 365 327 309 14 388 229 327 310 302 188 205 302 14 221 224 W W W W W W H H H H H H H W H H H H H H H H W H H 1.003 0.00 1444 A 2.85 2.32 1.48 1.38 1.34 -1.23 1.20 1.19 1.13 1.13 1.10 1.08 1.08 1.03 1.02 1.01 7 6 1 2 7 2 2 2 2 7 2 2 2 2 2 1 S S S S S P:x S S S S S S S S S S 1.678 -6.463 -6.581 3.073 1.678 5.519 3.073 3.073 3.073 1.678 3.073 3.073 3.073 3.073 3.073 -6.581 0.00 2.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 18 18 268 214 12 123 342 242 244 7 268 357 203 248 364 248 W W H H W C H H H W H H H H H H 1.005 0.00 1445 A 1.68 1.61 1.58 1.44 1.40 1.36 1.22 1.21 1.21 1.19 1.16 1.14 1.13 1.10 1.10 1.08 1.04 1.02 2 2 2 3 3 1 3 2 2 2 2 3 2 3 3 2 1 1 S S S D:xy D:z2 S D:xy S S S S D:xz S D:x2-y2 D:xy S S S 3.073 3.073 3.073 -4.382 -4.382 -6.581 -4.382 3.073 3.073 3.073 3.073 -4.382 3.073 -4.382 -4.382 3.073 -6.581 -6.581 0.00 0.00 0.00 0.80 0.80 1.00 0.80 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.80 0.00 1.00 1.00 395 382 394 9 7 382 18 338 342 366 399 9 363 10 16 388 394 372 H H H W W H W H H H H W H W W H H H 1.014 0.00 1446 A 2.56 2.04 1.98 1.59 1.48 1.31 1.30 1.30 1.27 1.19 1.15 1.13 1.11 1.11 1.08 1.08 1.01 3 2 3 1 2 3 3 1 2 2 2 7 2 1 3 2 3 D:x2-y2 S D:x2-y2 S S D:yz D:x2-y2 S S S S S S S D:x2-y2 S D:x2-y2 -4.382 3.073 -4.382 -6.581 3.073 -4.382 -4.382 -6.581 3.073 3.073 3.073 1.678 3.073 -6.581 -4.382 3.073 -4.382 0.80 0.00 0.80 1.00 0.00 0.80 0.80 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.80 0.00 0.80 4 273 13 273 272 15 6 288 309 264 288 6 206 309 3 259 12 W H W H H W W H H H H W H H W H W 1.024 0.00 1447 A 4.04 3.28 2.56 2.05 1.99 1.89 1.83 1.49 1.44 1.40 1.25 1.22 1.21 1.07 -1.07 1.05 1.01 2 1 3 2 2 3 3 3 1 3 3 1 2 3 2 3 1 S S D:xy S S D:xy D:xz D:xy S D:xy D:xz S S D:xz P:z D:x2-y2 S 3.073 -6.581 -4.382 3.073 3.073 -4.382 -4.382 -4.382 -6.581 -4.382 -4.382 -6.581 3.073 -4.382 5.519 -4.382 -6.581 0.00 1.00 0.80 0.00 0.00 0.80 0.80 0.80 1.00 0.80 0.80 1.00 0.00 0.80 0.00 0.80 1.00 273 273 20 270 272 18 11 12 288 11 18 270 288 5 135 10 272 H H W H H W W W H W W H H W C W H 1.051 0.00 1448 A 2.80 2.59 2.35 2.35 2.19 2.14 2.03 1.95 1.85 1.79 1.72 1.49 1.47 1.37 1.36 1.34 1.32 1.30 1.29 1.28 1.24 1.20 1.12 -1.10 1.07 1.07 1.04 1.04 1.03 1.01 1.01 2 2 6 7 1 7 2 1 2 1 6 6 7 6 7 1 2 2 2 2 2 1 2 2 2 2 2 1 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 P:z S S S S S S S 3.073 3.073 -6.463 1.678 -6.581 1.678 3.073 -6.581 3.073 -6.581 -6.463 -6.463 1.678 -6.463 1.678 -6.581 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 5.519 3.073 3.073 3.073 -6.581 3.073 3.073 -6.581 0.00 0.00 2.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 2.00 2.00 0.00 2.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 220 272 13 4 288 13 288 220 185 272 4 12 12 5 5 185 186 228 223 292 338 357 273 135 357 222 345 292 391 194 354 H H W W H W H H H H W W W W W H H H H H H H H C H H H H H H H 1.072 0.00 1449 A 4.41 4.36 2.72 2.57 2.36 2.02 2.00 1.82 1.77 1.74 1.63 1.55 1.54 1.52 1.51 1.42 1.40 1.34 1.32 1.28 1.25 1.13 1.13 1.12 1.08 1.07 -1.07 1.02 1.01 1.01 1.01 2 2 1 2 1 1 7 6 1 2 2 2 1 2 2 2 2 2 2 7 1 7 2 1 1 2 2 2 1 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 P:z S S S S 3.073 3.073 -6.581 3.073 -6.581 -6.581 1.678 -6.463 -6.581 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 3.073 1.678 -6.581 1.678 3.073 -6.581 -6.581 3.073 5.519 3.073 -6.581 3.073 -6.581 0.00 0.00 1.00 0.00 1.00 1.00 0.00 2.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 237 240 237 236 240 306 20 20 371 231 371 306 236 267 294 239 204 293 397 19 231 14 380 380 267 303 145 263 397 212 294 H H H H H H W W H H H H H H H H H H H W H W H H H H C H H H H 1.085 0.00 1450 A 4.01 2.75 2.15 2.10 2.09 2.07 2.05 2.02 1.87 1.75 1.74 1.70 1.55 1.55 1.53 1.52 -1.51 1.49 1.46 1.41 1.39 1.37 -1.37 1.32 1.30 1.30 1.29 1.28 1.26 1.22 1.21 1.16 1.16 1.13 1.11 1.06 1.03 2 2 1 7 2 1 7 2 2 6 6 2 2 1 1 1 2 1 1 1 2 1 2 1 7 1 2 2 2 2 2 2 2 6 2 2 1 S S S S S S S S S S S S S S S S P:z S S S S S P:x S S S S S S S S S S S S S S 3.073 3.073 -6.581 1.678 3.073 -6.581 1.678 3.073 3.073 -6.463 -6.463 3.073 3.073 -6.581 -6.581 -6.581 5.519 -6.581 -6.581 -6.581 3.073 -6.581 5.519 -6.581 1.678 -6.581 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -6.463 3.073 3.073 -6.581 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 2.00 2.00 0.00 0.00 1.00 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 0.00 0.00 0.00 0.00 2.00 0.00 0.00 1.00 343 350 350 10 345 343 20 267 314 10 20 286 355 267 345 355 107 364 286 314 197 346 168 354 7 197 240 364 212 186 346 356 363 18 204 225 353 H H H W H H W H H W W H H H H H C H H H H H C H W H H H H H H H H W H H H 1.093 0.00 1451 A 3.29 2.22 2.22 2.13 1.91 1.89 1.87 1.83 1.61 1.54 1.48 1.48 1.39 1.37 1.36 1.34 1.28 1.25 1.20 1.18 1.16 1.12 1.12 1.10 1.09 1.07 2 2 2 2 1 2 3 2 1 1 3 6 2 7 6 2 2 2 6 3 1 7 1 2 1 3 S S S S S S D:x2-y2 S S S D:x2-y2 S S S S S S S S D:yz S S S S S D:yz 3.073 3.073 3.073 3.073 -6.581 3.073 -4.382 3.073 -6.581 -6.581 -4.382 -6.463 3.073 1.678 -6.463 3.073 3.073 3.073 -6.463 -4.382 -6.581 1.678 -6.581 3.073 -6.581 -4.382 0.00 0.00 0.00 0.00 1.00 0.00 0.80 0.00 1.00 1.00 0.80 2.00 0.00 0.00 2.00 0.00 0.00 0.00 2.00 0.80 1.00 0.00 1.00 0.00 1.00 0.80 225 339 381 200 225 388 4 228 339 381 6 19 390 17 10 218 231 219 17 4 388 19 200 391 228 3 H H H H H H W H H H W W H W W H H H W W H W H H H W 1.107 0.00 1452 A 2.54 2.27 1.71 1.67 1.60 1.59 1.50 1.48 1.40 1.39 1.33 1.31 1.28 1.19 1.16 1.15 1.13 1.09 1.07 1.07 1.06 -1.05 1.04 2 3 2 3 2 2 1 2 6 2 1 2 3 1 2 3 2 1 2 7 1 2 1 S D:yz S D:xy S S S S S S S S D:z2 S S D:x2-y2 S S S S S P:z S 3.073 -4.382 3.073 -4.382 3.073 3.073 -6.581 3.073 -6.463 3.073 -6.581 3.073 -4.382 -6.581 3.073 -4.382 3.073 -6.581 3.073 1.678 -6.581 5.519 -6.581 0.00 0.80 0.00 0.80 0.00 0.00 1.00 0.00 2.00 0.00 1.00 0.00 0.80 1.00 0.00 0.80 0.00 1.00 0.00 0.00 1.00 0.00 1.00 237 13 240 20 222 309 237 310 12 200 310 193 13 309 364 13 220 315 295 12 364 138 240 H W H W H H H H W H H H W H H W H H H W H C H 1.118 0.00 1453 A 4.79 4.10 3.08 -3.03 2.63 2.57 2.23 2.13 2.13 -1.99 -1.99 1.85 1.80 1.80 1.78 1.71 1.67 1.64 1.61 1.48 1.29 1.18 1.16 1.15 1.13 1.09 1.08 -1.07 1.07 1.04 1.03 1.01 1.01 1.01 2 1 2 2 1 2 2 1 1 2 2 1 1 2 1 2 1 1 2 2 1 1 2 2 2 1 1 2 1 2 2 2 1 1 S S S P:y S S S S S P:x P:y P:x S S S S S S S S S S S S S S S P:x S S S S P:z S 3.073 -6.581 3.073 5.519 -6.581 3.073 3.073 -6.581 -6.581 5.519 5.519 -5.048 -6.581 3.073 -6.581 3.073 -6.581 -6.581 3.073 3.073 -6.581 -6.581 3.073 3.073 3.073 -6.581 -6.581 5.519 -6.581 3.073 3.073 3.073 -5.048 -6.581 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.67 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.67 1.00 267 267 199 120 199 202 244 246 258 93 119 99 202 258 251 273 273 250 213 197 244 288 250 364 246 254 364 116 213 212 251 222 98 279 H H H C H H H H H C C C H H H H H H H H H H H H H H H C H H H H C H 1.125 0.00 1454 A 2.33 2.00 1.81 1.69 1.43 1.40 1.39 1.38 1.38 1.36 1.18 1.17 1.15 1.14 1.05 1.04 1.04 1.04 1.04 3 2 2 3 3 2 2 1 1 3 2 1 2 3 1 2 1 2 2 D:xz S S D:x2-y2 D:xy S S S S D:x2-y2 S S S D:x2-y2 S S S S S -4.382 3.073 3.073 -4.382 -4.382 3.073 3.073 -6.581 -6.581 -4.382 3.073 -6.581 3.073 -4.382 -6.581 3.073 -6.581 3.073 3.073 0.80 0.00 0.00 0.80 0.80 0.00 0.00 1.00 1.00 0.80 0.00 1.00 0.00 0.80 1.00 0.00 1.00 0.00 0.00 8 214 202 6 9 260 244 260 251 8 271 202 309 4 249 312 214 290 251 W H H W W H H H H W H H H W H H H H H 1.130 0.00 1455 A 2.83 2.11 1.99 1.99 1.75 1.62 1.60 1.54 1.52 1.47 1.42 1.30 1.25 1.25 1.20 1.17 1.08 1.05 1.03 6 7 3 3 2 2 3 2 3 2 3 7 2 3 2 1 2 1 3 S S D:xz D:xy S S D:xy S D:xy S D:xz S S D:xy S S S S D:x2-y2 -6.463 1.678 -4.382 -4.382 3.073 3.073 -4.382 3.073 -4.382 3.073 -4.382 1.678 3.073 -4.382 3.073 -6.581 3.073 -6.581 -4.382 2.00 0.00 0.80 0.80 0.00 0.00 0.80 0.00 0.80 0.00 0.80 0.00 0.00 0.80 0.00 1.00 0.00 1.00 0.80 13 13 18 20 223 220 9 212 18 228 11 12 286 12 222 220 238 223 11 W W W W H H W H W H W W H W H H H H W 1.142 0.00 1456 A 3.83 2.14 2.00 1.81 1.80 1.77 1.64 1.62 1.58 1.53 1.47 1.47 1.43 1.39 1.37 1.27 1.26 1.26 1.23 1.23 1.21 1.17 1.17 1.15 1.14 1.13 1.13 1.11 1.07 1.07 1.06 1.06 2 1 2 1 2 2 2 1 2 1 2 2 7 1 2 1 2 1 2 6 7 2 2 1 1 3 6 1 2 2 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 D:x2-y2 S S S S S S 3.073 -6.581 3.073 -6.581 3.073 3.073 3.073 -6.581 3.073 -6.581 3.073 3.073 1.678 -6.581 3.073 -6.581 3.073 -6.581 3.073 -6.463 1.678 3.073 3.073 -6.581 -6.581 -4.382 -6.463 -6.581 3.073 3.073 3.073 3.073 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 2.00 0.00 0.00 0.00 1.00 1.00 0.80 2.00 1.00 0.00 0.00 0.00 0.00 193 251 364 193 396 344 390 364 251 351 212 388 10 344 311 249 342 390 260 10 9 312 236 260 349 4 9 312 349 351 286 359 H H H H H H H H H H H H W H H H H H H W W H H H H W W H H H H H 1.148 0.00 1457 A 2.94 2.36 2.06 1.83 1.78 1.74 1.73 1.65 1.62 1.54 1.51 1.47 1.44 1.34 1.29 1.28 1.22 1.20 -1.19 1.15 1.12 1.11 1.08 1.07 1.07 1.05 1.04 1.03 1.03 2 1 2 1 2 1 2 2 1 2 2 2 2 2 2 1 1 2 2 1 1 1 2 2 1 2 2 2 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 S S S 3.073 -6.581 3.073 -6.581 3.073 -6.581 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 -6.581 3.073 5.519 -6.581 -6.581 -6.581 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 265 288 391 265 288 197 260 238 260 230 197 286 217 212 369 292 391 264 128 369 388 230 259 233 238 292 398 248 393 H H H H H H H H H H H H H H H H H H C H H H H H H H H H H 1.171 0.00 1458 A 3.78 3.10 2.93 2.28 2.25 2.17 2.00 1.98 1.95 1.90 1.84 1.84 1.75 1.66 1.52 1.50 1.48 1.47 1.45 1.45 1.43 1.42 1.32 1.32 1.27 1.25 1.25 1.22 1.21 1.17 1.16 1.14 1.14 1.14 1.13 1.11 1.10 1.10 -1.06 1.06 1.04 1.02 1.01 -1.00 2 2 2 2 2 1 2 2 1 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 2 2 1 3 1 2 1 7 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 P:y 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 -6.581 -6.581 -6.581 -6.581 3.073 -6.581 -6.581 3.073 -6.581 3.073 -6.581 -6.581 -6.581 3.073 -6.581 3.073 3.073 -6.581 11.266 -6.581 3.073 -6.581 1.678 5.519 0.00 0.00 0.00 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 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 393 193 343 392 192 393 342 186 260 260 355 191 237 365 359 265 240 381 267 343 193 192 342 186 371 355 255 367 392 348 191 359 237 389 197 204 309 267 163 348 263 365 9 161 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 H H H H H H H H H H H H H C H H H W C 1.180 0.00 1459 A 3.75 3.50 2.82 2.60 2.36 2.24 2.18 1.97 1.67 1.56 1.47 -1.47 1.47 1.46 1.40 -1.39 1.39 1.34 1.31 1.24 1.19 1.14 1.14 1.13 1.11 1.10 1.07 1.07 1.03 1.02 1.00 1.00 7 6 2 2 2 2 1 2 1 2 2 2 2 2 2 2 1 1 3 2 1 6 1 1 1 2 2 2 1 2 2 2 S S S S S S S S S S S P:x S S S P:x S S D:xy S S S S S S S S S S S S S 1.678 -6.463 3.073 3.073 3.073 3.073 -6.581 3.073 -6.581 3.073 3.073 5.519 3.073 3.073 3.073 5.519 -6.581 -6.581 -4.382 3.073 -6.581 -6.463 -6.581 -6.581 -6.581 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 0.00 2.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.80 0.00 1.00 2.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 4 4 356 223 189 338 356 239 338 196 186 159 200 363 320 168 189 223 17 240 196 15 320 239 363 325 339 267 362 195 345 226 W W H H H H H H H H H C H H H C H H W H H W H H H H H H H H H H