AMS 2021.106 r99350 2021-12-03 2024-03-22T09:51:11.000 SINGLE POINT DFT PBE0 == Not Default == TZP TZP TZP TZP TZP TZP 5399.783756 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A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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237 225 218 235 246 214 221 O O O O O O O O O O O O O O O O O -26.596 2.00 785 A 10.78 9.00 6.43 4.81 4.76 4.25 4.02 3.78 3.70 3.32 3.08 3.03 2.50 2.35 2.11 1.88 1.67 1.65 1.54 1.41 1.37 1.32 1.22 1.20 1.15 1.12 1.01 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 2.00 255 233 217 221 271 228 235 226 250 246 214 268 267 222 257 238 240 220 227 224 234 262 225 266 245 213 265 O O O O O O O O O O O O O O O O O O O O O O O O O O O -26.582 2.00 786 A 11.50 7.90 7.13 5.44 4.99 4.85 4.56 4.06 3.47 3.34 3.14 2.98 2.46 2.27 2.25 2.20 1.88 1.87 1.77 1.41 1.39 1.28 1.15 1.11 2 2 2 2 2 2 2 2 2 2 2 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226 224 244 240 239 221 249 214 238 272 253 267 227 246 218 289 237 236 O O O O O O O O O O O O O O O O O W O O -26.548 2.00 788 A 7.57 6.73 6.61 6.55 5.74 4.91 4.15 3.88 3.59 3.20 3.20 2.94 2.92 2.86 2.47 2.40 2.31 2.19 2.09 1.69 1.39 1.38 1.20 1.20 1.17 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 -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 2.00 241 252 234 213 214 227 272 217 220 224 240 222 271 239 235 245 228 221 219 268 251 237 250 225 267 O O O O O O O O O O O O O O O O O O O O O O O O O -26.445 2.00 789 A 7.15 7.08 6.96 6.51 6.30 5.88 5.87 5.23 5.20 4.72 4.30 4.15 3.93 2.74 2.66 2.04 2.02 1.98 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 221 227 241 213 240 226 249 233 272 244 234 224 255 263 245 217 262 271 O O O O O O O O O O O O O O O O O O -26.385 2.00 790 A 11.47 10.99 8.59 7.15 5.08 4.61 4.60 4.48 4.32 3.70 3.59 3.09 2.76 2.40 2.04 1.68 1.67 1.67 1.47 1.34 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 -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 2.00 236 218 225 237 228 266 222 256 250 239 265 238 245 262 271 253 257 267 217 268 O O O O O O O O O O O O O O O O O O O O -26.364 2.00 791 A 12.25 11.08 6.91 6.62 5.18 4.12 3.51 3.43 3.31 3.20 2.73 2.44 2.36 2.19 2.11 1.97 1.68 1.48 1.46 1.42 1.22 1.13 1.05 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 2.00 235 219 264 251 252 246 214 225 237 265 272 250 249 263 218 255 267 220 253 236 228 256 257 O O O O O O O O O O O O O O O O O O O O O O O -26.308 2.00 792 A 11.62 8.96 8.67 8.14 5.45 4.42 4.18 3.70 3.37 2.80 2.78 2.77 2.73 2.47 2.27 2.19 1.91 1.28 1.17 1.16 1.16 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 2.00 265 256 250 266 236 226 218 240 253 233 263 224 225 221 257 234 255 245 237 227 244 O O O O O O O O O O O O O O O O O O O O O -26.280 2.00 793 A 14.69 6.68 5.78 5.15 4.98 4.26 4.15 3.78 3.45 3.09 3.00 2.77 2.60 2.56 2.53 2.13 2.01 1.95 1.81 1.71 1.26 1.25 1.19 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 2.00 264 235 251 246 250 219 217 266 227 244 213 241 221 245 271 265 218 214 233 237 256 240 249 O O O O O O O O O O O O O O O O O O O O O O O -26.218 2.00 794 A 10.20 9.08 7.90 6.92 6.88 6.28 4.11 3.30 2.98 2.93 2.77 2.69 2.42 2.33 2.14 1.89 1.72 1.43 1.31 1.31 1.26 1.25 1.17 1.11 1.02 1.00 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 -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 2.00 241 213 227 226 221 240 219 214 246 266 257 228 217 245 218 222 256 265 253 251 225 264 236 250 271 263 O O O O O O O O O O O O O O O O O O O O O O O O O O -26.130 2.00 795 A 10.48 9.10 8.57 7.58 7.11 4.79 4.57 4.05 3.81 3.23 2.87 2.63 2.37 1.89 1.88 1.54 1.52 1.48 1.20 1.20 1.03 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 2.00 255 224 262 233 263 257 214 234 266 219 256 245 272 271 253 225 241 226 217 221 227 O O O O O O O O O O O O O O O O O O O O O -26.124 2.00 796 A 8.84 6.80 6.50 6.40 5.61 5.32 5.30 4.90 3.89 3.82 3.34 2.85 2.57 2.55 2.35 2.27 2.22 1.81 1.68 1.52 1.31 1.11 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 2.00 214 240 253 222 263 245 219 234 213 244 256 255 272 225 217 271 227 249 233 237 246 221 O O O O O O O O O O O O O O O O O O O O O O -26.088 2.00 797 A 9.92 9.43 8.80 6.55 6.38 5.34 5.21 4.59 4.05 3.69 3.68 3.24 2.59 2.11 1.88 1.76 1.33 1.28 1.16 1.02 1.01 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 2.00 228 237 222 241 244 253 225 213 217 271 234 257 226 240 249 256 233 224 247 263 227 O O O O O O O O O O O O O O O O O O O O O -26.075 2.00 798 A 9.80 9.79 7.80 5.98 5.42 4.94 4.30 4.15 3.75 3.51 2.70 2.64 2.39 2.33 2.27 2.26 1.93 1.43 1.25 1.19 1.08 1.01 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 2.00 251 249 246 257 271 272 221 217 266 226 214 224 262 228 227 255 245 244 265 229 237 233 O O O O O O O O O O O O O O O O O O O O O O -26.055 2.00 799 A 10.81 9.63 7.59 7.44 7.19 6.43 6.06 6.06 6.04 5.88 5.16 4.54 1.23 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 2.00 262 272 233 245 271 244 263 234 217 224 249 255 256 O O O O O O O O O O O O O -25.926 2.00 800 A 23.10 15.86 7.25 7.24 4.93 3.31 2.54 2.33 2.12 1.66 1.54 1.43 1.14 1.06 1.05 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 -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 2.00 219 235 236 218 246 251 223 237 264 225 232 266 257 255 258 O O O O O O O O O O O O O O O -25.893 2.00 801 A 11.16 9.15 8.19 7.99 7.68 7.42 6.84 6.19 5.16 3.63 2.59 1.58 1.29 1.16 1.02 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 -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 2.00 225 230 237 256 265 266 218 250 236 253 257 222 244 272 233 O O O O O O O O O O O O O O O -25.869 2.00 802 A 59.91 3.36 2.80 2.79 2.14 1.86 1.76 1.69 1.60 1.60 1.57 1.56 1.28 1.12 1.07 2 2 3 2 2 2 2 2 2 2 2 2 2 2 3 S S D:xy S S S S S S S S S S S D:z2 -27.198 -27.198 -4.382 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 2.00 2.00 0.80 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 230 236 281 227 255 226 262 221 247 228 225 241 266 263 281 O O W O O O O O O O O O O O W -25.845 2.00 803 A 17.47 11.84 9.93 6.77 3.96 3.55 2.74 2.62 2.62 2.59 2.59 2.07 1.82 1.68 1.57 1.48 1.48 1.29 1.22 1.12 1.06 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 2.00 264 266 251 250 218 221 228 219 245 226 256 240 229 235 233 261 213 217 214 230 222 O O O O O O O O O O O O O O O O O O O O O -25.825 2.00 804 A 27.98 12.65 9.75 6.23 4.08 3.19 2.30 2.10 2.07 1.78 1.56 1.50 1.49 1.45 1.45 1.25 1.10 1.08 1.01 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 S S S S S S S S 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 -27.198 -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 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 247 229 258 240 241 213 266 244 217 215 249 218 257 227 228 285 225 237 219 O O O O O O O O O O O O O O O W O O O -25.820 2.00 805 A 12.51 11.60 7.95 6.80 5.30 5.04 3.57 3.50 3.28 2.99 2.90 2.65 2.64 2.43 2.27 2.19 1.96 1.50 1.43 1.22 1.11 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 2.00 256 265 225 236 213 250 251 218 237 230 266 247 264 227 222 214 261 241 244 228 240 O O O O O O O O O O O O O O O O O O O O O -25.802 2.00 806 A 6.78 6.66 5.47 4.80 4.49 4.34 4.31 4.20 4.11 4.11 4.10 4.08 3.71 3.68 3.62 3.37 3.13 2.50 2.43 2.20 1.50 1.07 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 2.00 214 246 234 263 257 262 255 217 245 224 271 253 237 251 222 272 244 247 249 228 233 261 O O O O O O O O O O O O O O O O O O O O O O -25.795 2.00 807 A 25.30 17.71 15.10 6.36 3.41 2.92 2.87 1.69 1.66 1.63 1.63 1.57 1.53 1.04 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 -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 2.00 247 258 229 230 226 233 224 221 272 241 253 228 222 227 O O O O O O O O O O O O O O -25.764 2.00 808 A 43.85 37.11 1.97 1.75 1.54 1.11 2 2 3 3 3 2 S S D:yz D:x2-y2 D:yz S -27.198 -27.198 -4.382 -4.382 -4.382 -27.198 2.00 2.00 0.80 0.80 0.80 2.00 258 229 280 289 289 262 O O W W W O -25.748 2.00 809 A 19.81 12.69 6.33 6.26 5.63 4.32 3.62 3.47 2.75 2.64 2.55 2.37 2.31 2.22 2.21 2.02 1.45 1.29 1.27 1.17 1.15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 S S S S S S S S S S S S S S S S S S D:xy 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 -4.382 -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 0.80 2.00 2.00 247 215 221 227 255 234 230 229 233 263 224 259 223 271 226 232 240 261 285 249 241 O O O O O O O O O O O O O O O O O O W O O -25.725 2.00 810 A 73.93 5.36 3.32 2.70 1.47 1.29 1.25 1.03 2 2 3 2 3 2 4 2 S S D:x2-y2 S D:z2 S P:x S -27.198 -27.198 -4.382 -27.198 -4.382 -27.198 -46.382 -27.198 2.00 2.00 0.80 2.00 0.80 2.00 2.00 2.00 223 232 277 218 277 261 277 219 O O W O W O W O -25.707 2.00 811 A 25.79 9.82 7.94 6.70 4.86 3.79 3.75 2.85 2.65 2.60 2.20 2.18 2.13 2.03 2.03 1.77 1.20 1.12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 215 229 258 261 232 226 241 249 240 213 233 259 224 272 245 271 262 247 O O O O O O O O O O O O O O O O O O -25.701 2.00 812 A 57.42 4.15 2.69 2.51 2.29 2.24 2.15 1.90 1.88 1.69 1.62 1.50 1.00 2 2 2 2 2 2 3 2 2 2 2 2 2 S S S S S S D:x2-y2 S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 2.00 2.00 2.00 232 223 233 261 226 236 279 259 229 241 258 245 272 O O O O O O W O O O O O O -25.686 2.00 813 A 66.59 5.51 2.97 2.61 1.93 1.79 1.44 1.20 1.12 1.09 1.09 2 2 2 3 2 2 2 3 2 2 4 S S S D:x2-y2 S S S D:xz S S P:x -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 -46.382 2.00 2.00 2.00 0.80 2.00 2.00 2.00 0.80 2.00 2.00 2.00 261 232 264 288 262 256 265 288 251 266 288 O O O W O O O W O O W -25.682 2.00 814 A 9.30 8.89 8.35 8.12 7.87 6.28 6.19 5.35 5.34 4.46 3.33 3.28 2.31 2.19 1.98 1.82 1.70 1.21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 246 253 222 232 263 271 217 244 214 224 249 264 234 256 255 265 251 236 O O O O O O O O O O O O O O O O O O -25.675 2.00 815 A 9.55 9.30 6.82 5.49 5.33 5.11 5.05 4.39 4.34 3.61 3.60 3.20 2.63 2.31 1.96 1.94 1.88 1.82 1.61 1.59 1.54 1.25 1.22 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 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 -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 2.00 228 257 245 272 215 262 217 233 271 240 246 218 250 263 225 255 265 253 224 213 222 261 258 266 214 O O O O O O O O O O O O O O O O O O O O O O O O O -25.670 2.00 816 A 36.96 5.00 4.01 3.60 3.44 3.39 3.18 2.68 2.47 2.33 2.06 1.84 1.79 1.71 1.66 1.62 1.59 1.53 1.46 1.39 1.19 1.13 1.08 1.08 1.06 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 3 2 S S S S S S S S S S S S S S S D:x2-y2 S S S S S S S D:xy 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 -4.382 -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 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 215 234 244 245 214 240 213 249 228 255 227 262 229 221 247 276 257 261 271 222 258 217 246 276 241 O O O O O O O O O O O O O O O W O O O O O O O W O -25.626 2.00 817 A 39.88 4.26 4.12 4.03 3.73 3.66 3.33 3.16 2.19 2.00 1.92 1.66 1.59 1.52 1.35 1.34 1.31 1.03 1.02 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 3 2 2 2 S S S S S S S S S S S S D:yz S S D:x2-y2 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 -4.382 -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 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 0.80 2.00 2.00 2.00 259 221 262 257 237 224 255 235 226 251 246 236 290 225 250 290 214 265 213 O O O O O O O O O O O O W O O W O O O -25.613 2.00 818 A 34.20 4.63 4.14 4.07 3.23 3.08 2.74 2.70 2.70 2.68 2.64 2.63 1.84 1.74 1.74 1.68 1.65 1.57 1.39 1.34 1.30 1.23 1.05 1.01 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S D:yz 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 -4.382 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 259 237 272 235 225 254 249 251 227 236 241 213 234 290 263 218 256 250 265 214 253 217 243 266 O O O O O O O O O O O O O W O O O O O O O O O O -25.609 2.00 819 A 76.04 3.80 2.18 1.62 1.35 1.27 1.03 2 3 2 3 4 2 2 S D:x2-y2 S D:z2 P:x S S -27.198 -4.382 -27.198 -4.382 -46.382 -27.198 -27.198 2.00 0.80 2.00 0.80 2.00 2.00 2.00 254 286 259 286 286 250 255 O W O W W O O -25.578 2.00 820 A 67.70 4.77 3.17 1.89 1.88 1.37 1.35 1.19 1.15 1.11 1.03 1.01 2 2 3 3 2 2 2 2 2 2 2 4 S S D:xz D:z2 S S S S S S S P:z -27.198 -27.198 -4.382 -4.382 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -46.382 2.00 2.00 0.80 0.80 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 243 216 283 283 218 221 225 245 227 244 224 283 O O W W O O O O O O O W -25.575 2.00 821 A 52.99 4.97 3.11 2.75 2.31 2.30 2.12 1.89 1.84 1.77 1.74 1.70 1.66 1.44 1.19 1.17 1.05 1.03 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S D:z2 S S S S S S S S S S S S S S S -27.198 -27.198 -4.382 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 0.80 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 231 233 278 227 243 234 228 249 236 226 213 219 216 225 217 221 262 237 O O W O O O O O O O O O O O O O O O -25.553 2.00 822 A 13.48 7.05 6.40 6.19 5.94 5.65 5.42 5.13 4.27 4.01 2.51 2.49 2.47 2.40 2.05 1.99 1.89 1.89 1.67 1.61 1.14 1.00 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 2.00 231 226 240 216 244 241 243 221 272 227 262 213 271 233 224 234 255 254 249 222 263 245 O O O O O O O O O O O O O O O O O O O O O O -25.552 2.00 823 A 12.46 11.05 10.32 7.19 5.35 3.70 3.13 2.65 2.58 2.46 2.13 2.12 1.88 1.76 1.69 1.65 1.60 1.54 1.41 1.38 1.38 1.33 1.25 1.23 1.19 1.08 1.05 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 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 -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 -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 2.00 235 231 237 236 225 218 234 244 219 243 226 233 227 224 262 272 214 245 240 217 249 228 241 257 222 271 263 213 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -25.541 2.00 824 A 71.42 6.40 6.15 4.04 2 2 2 3 S S S D:xz -27.198 -27.198 -27.198 -4.382 2.00 2.00 2.00 0.80 216 231 243 275 O O O W -25.524 2.00 825 A 19.04 10.11 9.28 9.14 7.45 7.45 3.97 2.99 2.88 2.77 1.94 1.90 1.61 1.54 1.52 1.44 1.22 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 2.00 269 250 264 251 256 265 266 263 255 246 221 227 235 234 224 214 237 O O O O O O O O O O O O O O O O O -25.520 2.00 826 A 64.78 4.07 3.19 2.86 2.85 2.53 1.75 1.43 1.07 1.02 2 2 2 3 2 2 2 3 2 4 S S S D:xz S S S D:z2 S P:z -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 -27.198 -4.382 -27.198 -46.382 2.00 2.00 2.00 0.80 2.00 2.00 2.00 0.80 2.00 2.00 269 251 265 291 250 266 240 291 244 291 O O O W O O O W O W -25.505 2.00 827 A 82.65 5.02 1.46 1.04 2 3 4 3 S D:z2 P:z D:xz -27.198 -4.382 -46.382 -4.382 2.00 0.80 2.00 0.80 260 287 287 287 O W W W -25.473 2.00 828 A 20.50 10.68 9.76 5.60 4.93 4.50 3.83 3.53 3.50 2.68 2.26 1.77 1.58 1.54 1.51 1.27 1.27 1.15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 242 213 249 217 253 244 222 240 271 241 227 234 224 221 272 248 214 255 O O O O O O O O O O O O O O O O O O -25.464 2.00 829 A 53.35 4.04 3.63 2.62 2.47 2.31 2.19 2.07 1.77 1.70 1.56 1.46 1.43 1.34 1.28 1.10 1.05 1.05 2 2 2 2 3 2 2 2 2 2 2 2 2 2 3 2 2 2 S S S S D:xz S S S S S S S S S D:z2 S S S -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 242 240 227 234 282 221 271 224 263 214 249 253 246 255 282 251 265 250 O O O O W O O O O O O O O O W O O O -25.459 2.00 830 A 11.65 8.58 8.53 7.68 5.87 5.65 4.84 4.31 3.99 3.64 2.54 1.87 1.82 1.73 1.54 1.43 1.40 1.38 1.32 1.04 1.04 1.02 1.00 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 2.00 242 272 241 226 262 257 245 233 221 228 224 214 234 213 251 250 255 265 227 235 246 263 256 O O O O O O O O O O O O O O O O O O O O O O O -25.424 2.00 831 A 68.94 14.26 2.86 2.35 1.79 1.37 1.05 2 2 3 3 2 2 4 S S D:xz D:z2 S S P:z -27.198 -27.198 -4.382 -4.382 -27.198 -27.198 -46.382 2.00 2.00 0.80 0.80 2.00 2.00 2.00 270 248 292 292 241 213 292 O O W W O O W -25.386 2.00 832 A 71.00 15.05 3.98 1.08 2 2 3 2 S S D:xz S -27.198 -27.198 -4.382 -27.198 2.00 2.00 0.80 2.00 248 270 284 252 O O W O -24.035 2.00 833 A 25.22 17.54 14.13 4.97 4.55 4.32 3.98 3.30 3.22 2.95 -2.73 2.29 2.20 1.60 1.57 1.53 1.32 1.29 1.21 -1.01 1.01 2 2 2 2 1 1 1 1 1 1 2 2 1 1 2 2 1 2 1 3 1 S S S S S S P:y S S S P:y S S P:y S S S S P:x S S -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -7.353 -6.581 -6.581 -6.581 5.519 -15.871 -6.581 -5.048 -15.871 -15.871 -6.581 -15.871 -5.048 11.266 -6.581 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 2.00 1.00 0.67 2.00 2.00 1.00 2.00 0.67 0.00 1.00 14 7 6 17 97 98 209 103 104 91 6 1 92 7 12 13 111 2 14 14 112 C C C C H H N H H H C C H C C C H C C C H -23.953 2.00 834 A 26.45 19.37 13.48 5.68 4.54 4.34 3.76 3.36 -2.72 2.65 2.41 2.26 1.69 1.51 1.35 1.27 1.26 1.10 -1.03 1.01 2 2 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 3 1 S S S S S S S S P:y P:y S S S S P:y P:z P:y S S P:z -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 5.519 -7.353 -6.581 -6.581 -15.871 -6.581 -5.048 -5.048 -5.048 -6.581 11.266 -7.353 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 2.00 1.00 0.67 0.67 0.67 1.00 0.00 1.00 60 63 57 4 205 206 67 68 57 212 199 200 58 74 63 4 57 75 60 212 C C C C H H H H C N H H C H C C C H C N -23.918 2.00 835 A 26.85 19.39 13.87 5.35 4.34 4.10 3.46 3.32 3.26 2.67 2.60 -2.14 1.89 1.65 1.11 1.09 1.08 -1.03 2 2 2 2 1 1 1 1 1 1 1 2 2 2 1 1 1 3 S S S S S S S S P:x S S P:x S S S P:x S S -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -7.353 -6.581 -6.581 5.519 -15.871 -15.871 -6.581 -5.048 -6.581 11.266 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 2.00 2.00 1.00 0.67 1.00 0.00 38 37 39 36 158 157 155 156 211 159 160 39 40 43 153 37 154 38 C C C C H H H H N H H C C C H C H C -23.829 2.00 836 A 26.55 19.71 13.25 5.91 4.53 4.39 3.83 3.38 2.38 2.33 2.13 -1.96 1.73 1.52 1.25 1.16 1.04 -1.02 2 2 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 3 S S S S S S S S S P:x S P:x S S P:z S P:z S -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -7.353 -6.581 5.519 -15.871 -6.581 -7.353 -6.581 -5.048 11.266 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 2.00 1.00 1.00 1.00 0.67 0.00 27 30 24 33 131 132 137 138 125 210 126 24 25 143 210 144 27 27 C C C C H H H H H N H C C H N H C C -23.709 2.00 837 A 24.15 15.77 12.53 6.17 5.05 4.48 4.46 3.98 2.84 2.74 2.64 2.50 2.48 -2.13 1.94 1.43 1.20 2 2 2 2 2 1 2 1 1 1 2 1 1 2 1 1 1 S S S S S S S S S S S S P:x P:x P:z P:z S -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -7.353 5.519 -7.353 -5.048 -6.581 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 0.00 1.00 0.67 1.00 54 53 55 59 56 194 52 193 191 192 62 195 212 55 212 53 203 C C C C C H C H H H C H N C N C H -23.649 2.00 838 A 22.84 13.96 12.35 5.33 4.67 4.59 3.84 3.72 3.47 2.80 -2.68 2.49 2.34 2.23 1.98 1.64 1.55 1.12 1.09 1.05 2 2 2 2 1 2 2 1 1 1 2 1 1 2 2 2 1 1 1 1 S S S S S S S S P:x S P:x S S S S S P:z S S P:x -15.871 -15.871 -15.871 -15.871 -6.581 -15.871 -15.871 -6.581 -7.353 -6.581 5.519 -6.581 -6.581 -15.871 -15.871 -15.871 -7.353 -6.581 -6.581 -5.048 2.00 2.00 2.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 0.00 1.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 0.67 12 9 1 15 96 8 16 95 209 89 1 101 102 2 11 13 209 87 99 16 C C C C H C C H N H C H H C C C N H H C -23.607 2.00 839 A 25.93 17.01 13.60 4.82 4.67 4.50 4.35 3.43 3.27 3.21 2.79 2.46 -1.96 1.49 1.33 1.23 1.08 1.05 2 2 2 1 1 1 2 2 1 1 1 2 2 1 1 1 1 2 S S S S S P:y S S S S S S P:y S P:y P:z S S -15.871 -15.871 -15.871 -6.581 -6.581 -7.353 -15.871 -15.871 -6.581 -6.581 -6.581 -15.871 5.519 -6.581 -5.048 -5.048 -6.581 -15.871 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 1.00 0.67 0.67 1.00 2.00 44 47 41 170 169 211 50 42 175 176 163 45 41 165 47 44 182 48 C C C H H N C C H H H C C H C C H C -23.504 2.00 840 A 17.68 13.24 10.70 10.13 8.40 7.40 3.18 2.96 2.69 2.50 2.31 2.20 1.92 1.91 1.89 1.62 1.49 1.36 1.30 1.29 1.24 -1.03 2 2 2 2 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 S S S S S S S S S S S P:y S S S S P:x S P:z S S P:z -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -7.353 -15.871 -6.581 -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 2.00 1.00 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 1.00 0.00 29 22 26 32 23 21 136 135 35 121 122 210 20 129 141 142 210 124 210 119 120 26 C C C C C C H H C H H N C H H H N H N H H C -23.388 2.00 841 A 18.41 14.49 11.45 8.23 6.94 4.19 3.74 3.56 3.50 3.21 2.51 2.35 2.00 1.84 1.81 1.21 1.05 2 2 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 S S S S S P:z S S S S S S S P:x S S S -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -7.353 -6.581 -6.581 -6.581 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 1.00 1.00 13 2 10 8 15 209 11 88 19 85 87 94 83 209 84 93 86 C C C C C N C H C H H H H N H H H -23.386 2.00 842 A 13.79 12.33 9.92 9.35 8.21 6.87 2.97 2.81 2.54 2.27 2.22 2.18 2.14 1.89 1.74 1.53 1.52 1.50 1.41 -1.36 1.36 1.10 1.09 2 2 2 2 2 2 1 1 1 1 1 2 2 2 2 1 1 1 1 2 1 2 1 S S S S S S S S P:x S S S S S S S P:y S S P:x S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -7.353 -6.581 -6.581 -15.871 -15.871 -15.871 -15.871 -6.581 -7.353 -6.581 -6.581 5.519 -6.581 -15.871 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 0.00 1.00 2.00 1.00 61 59 58 56 62 64 198 207 212 208 203 53 3 54 5 66 212 202 197 58 69 55 204 C C C C C C H H N H H C C C C H N H H C H C H -23.267 2.00 843 A 16.84 11.85 10.69 10.56 8.04 6.01 5.95 3.37 3.22 3.21 2.63 -2.29 1.69 1.65 1.59 1.53 1.51 1.18 1.09 1.06 1.05 2 2 2 2 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 S S S S S P:z S S S S S P:z S S S S S S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -6.581 -6.581 -6.581 -6.581 5.519 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 0.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 45 40 43 42 48 211 46 162 172 171 161 42 167 51 178 177 165 166 49 174 173 C C C C C N C H H H H C H C H H H H C H H -23.249 2.00 844 A 10.26 9.25 9.12 7.48 7.41 6.32 5.52 5.04 4.25 2.24 2.12 1.92 1.92 1.88 1.85 1.72 1.68 1.50 1.34 1.29 1.27 1.26 1.21 1.18 1.11 1.01 2 2 2 2 2 2 2 2 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 S S S S S S S S S P:y S S S S S P:z 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 -15.871 -6.581 -6.581 -6.581 -15.871 -7.353 -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 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 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 28 25 22 29 21 32 23 31 26 210 20 124 133 128 35 210 129 121 34 119 120 141 122 136 127 134 C C C C C C C C C N C H H H C N H H C H H H H H H H -23.030 2.00 845 A 15.88 11.10 6.37 6.00 4.75 4.55 3.81 3.49 3.15 2.92 2.49 2.33 2.28 2.05 1.69 1.64 1.37 1.33 1.28 1.23 1.22 1.19 1.17 1.12 1.03 2 2 2 2 2 2 2 2 1 2 2 2 1 1 2 1 2 2 1 1 1 1 1 1 1 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 -15.871 -15.871 -15.871 -15.871 -15.871 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54 69 203 52 66 56 204 202 201 70 4 65 56 C C C C C C C C H H C N C H H C H C H H H H C H C -22.852 2.00 847 A 16.31 11.57 6.89 6.50 5.61 4.30 3.66 3.49 3.25 2.84 2.69 2.45 2.34 2.19 1.75 1.71 1.38 1.35 1.28 1.18 1.18 1.09 1.05 1.01 2 2 2 2 2 2 2 2 1 1 2 2 2 1 1 2 2 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 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -15.871 -15.871 -21.259 -6.581 -6.581 -15.871 -15.871 -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 1.00 1.00 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 1.00 28 31 25 21 22 32 34 29 133 134 30 20 210 139 128 35 33 140 122 119 120 121 135 147 C C C C C C C C H H C C N H H C C H H H H H H H -22.827 2.00 848 A 13.92 10.10 9.78 7.43 4.94 3.83 3.36 2.69 2.66 2.39 2.39 2.22 2.09 2.09 2.03 1.96 1.93 1.64 1.49 1.48 1.41 1.41 1.23 1.14 1.07 -1.07 1.03 2 2 2 2 2 2 2 2 1 2 2 2 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 S S S S S S S S S S S S S S S S S P:x S S P:x S S S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -15.871 -21.259 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -7.353 -15.871 -6.581 -5.048 -6.581 -6.581 -6.581 -15.871 3.073 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 0.67 1.00 1.00 1.00 2.00 0.00 1.00 43 46 45 48 40 37 42 47 167 49 211 36 174 173 172 171 51 211 44 177 40 168 178 161 50 168 165 C C C C C C C C H C N C H H H H C N C H C H H H C H H -21.946 2.00 849 A 14.23 13.52 11.87 6.72 4.29 3.91 3.72 3.61 3.25 3.16 2.65 2.56 2.51 2.43 2.33 2.33 1.52 -1.45 1.35 1.34 1.29 1.04 1.04 2 2 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 S S S P:z S S S S S S S P:y S P:y S S S P:y P:x S S S P:z -15.871 -15.871 -15.871 -7.353 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -7.353 -6.581 -5.048 -15.871 -6.581 -6.581 5.519 -7.353 -6.581 -15.871 -6.581 -5.048 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 0.67 2.00 1.00 1.00 0.00 1.00 1.00 2.00 1.00 0.67 57 4 63 212 55 76 199 200 75 67 52 212 74 60 53 68 196 60 212 195 56 197 63 C C C N C H H H H H C N H C C H H C N H C H C -21.920 2.00 850 A 15.10 12.68 12.00 8.10 4.36 3.66 3.57 3.12 3.07 2.96 2.90 2.88 2.48 2.36 2.24 -2.22 1.32 1.29 1.20 -1.06 2 2 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 2 2 2 S S S P:y S S S S S S S S S S P:y P:y S S S P:y -15.871 -15.871 -15.871 -7.353 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -5.048 5.519 -6.581 -15.871 -15.871 5.519 2.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 0.67 0.00 1.00 2.00 2.00 0.00 17 6 7 209 110 112 1 103 91 9 111 16 92 104 14 14 90 11 14 7 C C C N H H C H H C H C H H C C H C C C -21.884 2.00 851 A 14.39 14.36 9.91 5.59 4.38 4.37 4.20 3.84 3.73 3.31 3.28 3.03 2.68 -2.05 1.90 1.81 1.71 -1.42 1.24 1.11 1.06 1.01 2 2 2 1 1 1 1 2 2 1 1 1 2 2 1 1 1 2 2 1 1 1 S S S P:x S S S S S S S P:y S P:x S S P:x P:x S S S P:x -15.871 -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -7.353 -15.871 5.519 -6.581 -6.581 -5.048 5.519 -15.871 -6.581 -6.581 -5.048 2.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 2.00 0.00 1.00 1.00 0.67 0.00 2.00 1.00 1.00 0.67 36 39 37 211 159 160 152 47 41 154 153 211 50 38 156 155 38 37 48 164 175 37 C C C N H H H C C H H N C C H H C C C H H C -21.815 2.00 852 A 14.95 14.34 11.99 6.15 4.20 4.13 4.00 3.69 3.49 3.15 2.69 2.38 2.36 2.02 1.80 1.65 1.46 -1.33 1.29 1.23 1.14 1.05 2 2 2 1 1 1 1 1 1 1 1 2 1 2 1 2 2 2 2 2 1 1 S S S P:z S P:x S S S S S S S S P:x S S P:x S S S S -15.871 -15.871 -15.871 -7.353 -6.581 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -5.048 -15.871 -15.871 5.519 -15.871 -15.871 -6.581 -6.581 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 2.00 0.67 2.00 2.00 0.00 2.00 2.00 1.00 1.00 24 33 30 210 145 210 125 126 144 137 143 26 138 23 27 21 20 27 32 35 123 130 C C C N H N H H H H H C H C C C C C C C H H -21.628 2.00 853 A 13.93 10.36 9.31 5.58 5.30 4.09 3.47 3.34 3.22 2.97 2.96 2.67 1.70 1.69 1.68 1.58 1.56 1.52 1.52 1.46 1.33 1.23 -1.17 1.16 1.16 -1.15 1.11 1.10 2 2 2 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 2 1 2 2 2 1 S S S S S S P:x S S P:z S S P:x S S P:x S S S S P:y S P:x S S P:z S S -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -7.353 -6.581 -6.581 -7.353 -15.871 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -15.871 -15.871 -6.581 -7.353 -6.581 5.519 -6.581 -15.871 5.519 -15.871 -6.581 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 0.67 1.00 1.00 0.67 1.00 2.00 2.00 1.00 1.00 1.00 0.00 1.00 2.00 0.00 2.00 1.00 52 55 53 62 3 188 212 190 189 212 56 195 54 192 191 53 196 58 64 72 212 73 54 71 4 54 54 66 C C C C C H N H H N C H C H H C H C C H N H C H C C C H -21.609 2.00 854 A 12.09 10.61 9.38 8.48 7.39 7.26 5.52 3.06 2.87 2.86 2.70 2.53 2.23 2.10 2.02 1.73 1.69 1.66 1.33 1.06 -1.04 1.04 2 2 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 S S P:z S S S S S S S S S S S S S S S P:x S P:x S -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 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 5.519 -15.871 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 1.00 1.00 1.00 1.00 0.67 1.00 0.00 2.00 10 19 209 2 16 1 9 89 83 82 87 81 84 108 80 107 109 88 12 91 12 6 C C N C C C C H H H H H H H H H H H C H C C -21.444 2.00 855 A 10.98 10.54 10.44 6.85 5.39 3.61 3.27 3.16 2.84 2.72 2.50 2.31 2.10 1.98 -1.81 1.73 1.69 1.57 1.40 1.28 1.24 1.12 1.09 1.06 1.06 1.05 1.00 1.00 2 2 2 1 2 1 2 1 1 1 2 2 1 1 2 2 1 2 1 1 1 1 2 1 2 1 2 1 S S S P:y S S S S S S S S S P:y P:y S S S S S P:x S S S S S S P:z -15.871 -15.871 -15.871 -7.353 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -5.048 5.519 -15.871 -6.581 -15.871 -6.581 -6.581 -7.353 -6.581 -15.871 -6.581 -15.871 -6.581 -15.871 -7.353 2.00 2.00 2.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 2.00 2.00 1.00 0.67 0.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 2.00 1.00 50 41 47 211 46 163 49 184 175 183 36 40 176 44 44 48 182 42 164 161 211 174 37 173 38 165 51 211 C C C N C H C H H H C C H C C C H C H H N H C H C H C N -21.427 2.00 856 A 13.69 10.57 10.46 7.40 6.22 5.35 4.76 3.82 3.25 3.16 2.43 2.09 1.96 1.91 1.83 1.72 1.70 1.54 -1.40 1.37 1.19 1.18 1.12 1.02 2 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 S S S S S P:y S S S S S S S S S S S P:x P:y P:y P:z S S P:z -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -7.353 5.519 -5.048 -7.353 -6.581 -6.581 -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 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.67 1.00 1.00 1.00 0.67 35 32 26 20 21 210 23 149 151 150 129 117 141 130 142 118 116 210 29 29 210 120 119 32 C C C C C N C H H H H H H H H H H N C C N H H C -21.400 2.00 857 A 12.84 11.00 9.03 7.30 5.54 3.47 3.44 3.30 2.95 2.95 2.82 2.56 2.53 2.51 2.24 2.17 1.84 -1.83 1.67 1.55 1.46 1.37 1.35 1.32 2 2 2 1 2 2 2 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 S S S P:x S S S S S S S S S S S P:x S P:x S S S P:z S S -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -5.048 -6.581 5.519 -6.581 -6.581 -6.581 -7.353 -6.581 -6.581 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 0.67 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 11 18 8 209 16 9 19 10 113 94 2 106 1 114 115 15 93 15 108 105 88 209 107 109 C C C N C C C C H H C H C H H C H C H H H N H H -21.336 2.00 858 A 11.13 9.08 8.53 8.46 6.74 6.46 3.96 3.71 3.70 2.92 2.52 2.33 2.15 2.06 1.86 1.85 1.78 1.61 1.56 1.18 1.16 1.16 1.07 1.02 1.01 -1.00 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 S S S S S S P:y S P:x S S S S S S S S S S P:z S S P:y S S P:x -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 -15.871 -7.353 -6.581 -6.581 -5.048 -6.581 -15.871 5.519 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 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1.85 1.84 1.69 1.64 1.47 -1.41 1.16 1.16 2 2 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 S S S P:z S S S S S S S S S P:z S S S S S P:z S S -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 5.519 -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 0.67 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 48 51 46 211 42 40 49 162 177 178 187 185 180 45 161 173 174 181 165 45 166 179 C C C N C C C H H H H H H C H H H H H C H H -20.614 2.00 861 A 6.80 6.78 6.33 5.48 4.88 3.53 3.27 3.14 2.89 2.69 2.65 2.09 2.09 1.99 1.98 1.94 1.90 1.81 1.71 1.61 1.50 1.47 1.47 1.43 1.40 1.38 1.37 1.33 1.28 1.18 -1.15 1.15 1.09 1.08 2 2 2 2 2 2 2 2 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S P:y S S P:x S S P:x S P:y P:x -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -5.048 -15.871 -15.871 -5.048 -6.581 -6.581 5.519 -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 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 0.67 2.00 2.00 0.67 1.00 1.00 0.00 1.00 0.67 0.67 18 17 14 16 19 11 8 209 12 98 110 13 113 111 97 112 108 1 114 82 115 10 109 107 6 2 15 9 81 93 15 80 7 7 C C C C C C C N C H H C H H H H H C H H H C H H C C C C H H C H C C -20.522 2.00 862 A 9.53 5.86 5.28 4.53 4.38 3.91 3.43 3.27 3.11 3.01 2.89 2.64 2.47 2.02 1.98 1.87 1.55 1.55 1.54 1.44 1.44 1.39 1.37 1.32 1.21 1.19 1.19 1.17 1.13 1.11 1.10 1.10 1.09 1.09 1.03 1.00 2 2 2 2 2 2 2 2 2 1 2 2 1 1 2 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 S S S P:z S S S S P:y S S S S S P:z P:x -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -15.871 -15.871 -6.581 -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 -5.048 -6.581 -6.581 -6.581 -6.581 -7.353 -6.581 -6.581 -6.581 -6.581 -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 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 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 5 3 58 64 52 4 212 60 54 77 61 59 79 72 56 78 73 188 76 62 206 71 202 64 189 190 208 69 212 201 205 74 75 193 63 62 C C C C C C N C C H C C H H C H H H H C H H H C H H H H N H H H H H C C -20.403 2.00 863 A 9.75 5.25 5.04 4.84 4.44 3.86 3.80 3.47 3.02 2.95 2.94 2.79 2.68 2.21 1.82 1.74 1.66 1.64 1.38 1.35 1.35 1.30 1.30 1.28 1.28 1.27 1.25 1.23 2 2 2 2 2 2 2 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -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 -6.581 -6.581 -6.581 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 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 34 20 25 35 33 31 27 210 146 28 22 29 148 147 117 145 132 149 118 116 23 127 150 151 143 128 144 131 C C C C C C C N H C C C H H H H H H H H C H H H H H H H -20.298 2.00 864 A 7.93 6.48 4.67 4.44 4.09 4.06 4.02 3.80 3.34 3.22 2.54 2.36 1.99 1.95 1.93 1.83 1.81 1.76 1.64 1.52 1.49 1.46 1.44 1.43 1.37 1.36 1.36 1.26 1.21 1.17 1.11 1.01 1.01 2 2 2 2 2 2 2 2 2 2 1 2 1 1 1 2 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 P:x S S S S S S S P:x P:x S S S S S S P:x S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -6.581 -15.871 -6.581 -7.353 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -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 1.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 49 51 36 46 38 40 42 48 50 211 180 44 185 211 181 43 152 187 45 165 179 39 37 157 158 153 154 184 161 46 162 166 177 C C C C C C C C C N H C H N H C H H C H H C C H H H H H H C H H H -19.953 2.00 865 A 25.02 21.92 5.11 4.81 4.71 4.66 4.09 4.01 2.71 2.59 2.42 2.34 1.54 1.44 1.27 1.16 4 4 2 2 2 2 2 2 1 1 3 3 1 1 1 1 S S S S S S S S P:x P:z P:y P:y P:x P:z P:y P:y -19.242 -19.242 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -9.955 -9.955 -7.047 -7.047 -9.955 -9.955 -9.955 -9.955 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 273 274 239 220 252 238 267 268 239 252 274 273 267 238 220 268 Se Se O O O O O O O O Se Se O O O O -19.904 2.00 866 A 9.90 9.70 6.38 4.71 4.25 4.18 4.04 3.81 3.73 3.61 3.37 3.27 3.08 3.06 2.97 2.29 1.99 1.81 1.53 1.53 -1.47 1.24 1.24 1.15 1.13 1.12 1.11 1.09 2 2 1 1 2 1 1 1 2 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 S S P:z S S S S P:z S S S S S S S S P:y P:x S S P:z P:z P:x S S S S S -15.871 -15.871 -7.353 -6.581 -15.871 -6.581 -6.581 -5.048 -15.871 -15.871 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -5.048 -5.048 -6.581 -6.581 5.519 -5.048 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 2.00 2.00 1.00 1.00 2.00 1.00 1.00 0.67 2.00 2.00 1.00 1.00 1.00 2.00 2.00 1.00 0.67 0.67 1.00 1.00 0.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 60 4 212 206 54 76 74 63 52 57 200 205 75 59 3 199 57 55 193 188 63 56 212 194 189 72 190 203 C C N H C H H C C C H H H C C H C C H H C C N H H H H H -19.779 2.00 867 A 9.49 9.35 5.36 4.56 4.05 4.03 3.99 3.97 3.64 3.63 3.47 3.41 3.26 3.00 2.60 2.29 1.94 1.42 1.39 1.36 1.33 1.28 1.12 1.10 1.07 1.07 1.06 1.05 1.01 1.00 2 2 1 1 1 2 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:z S S S S S S S S S S S S P:x P:z S S S S P:z P:x P:y S S S P:y S P:y -15.871 -15.871 -7.353 -6.581 -6.581 -15.871 -6.581 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -7.353 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 2.00 2.00 1.00 1.00 1.00 2.00 1.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 27 33 210 132 145 24 143 29 22 35 20 126 131 144 125 210 30 135 149 121 117 26 30 24 150 136 151 23 118 30 C C N H H C H C C C C H H H H N C H H H H C C C H H H C H C -19.699 2.00 868 A 6.93 6.47 5.65 5.07 4.96 4.21 3.98 3.23 3.22 2.92 2.80 2.56 2.55 2.43 2.36 2.06 1.87 1.74 1.68 1.60 1.55 1.54 1.45 1.40 1.38 1.29 1.26 1.25 1.23 1.08 1.03 1.03 1.01 2 1 2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 S P:y S S S S S S S S S S S P:x S P:x S S S P:x P:x P:z S S S S S S S S S S P:y -15.871 -7.353 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -7.353 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -5.048 2.00 1.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 0.67 17 209 14 12 18 16 15 111 110 92 6 98 96 1 112 7 113 95 108 8 11 209 97 114 1 107 109 115 7 90 13 88 14 C N C C C C C H H H C H H C H C H H H C C N H H C H H H C H C H C -19.672 2.00 869 A 9.50 9.22 5.79 5.23 4.31 4.24 3.90 3.09 3.03 2.85 2.84 2.27 2.20 1.99 1.88 1.81 1.77 1.76 1.73 1.70 1.68 1.67 1.64 1.33 1.30 1.10 1.09 1.09 1.08 1.07 2 2 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 2 1 2 S S S S P:y S S P:x S S S S P:y S S S P:x S S S S S S S S P:x P:z S P:y S -15.871 -15.871 -15.871 -15.871 -7.353 -6.581 -6.581 -7.353 -6.581 -6.581 -6.581 -6.581 -5.048 -15.871 -6.581 -15.871 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -5.048 -7.353 -15.871 -5.048 -15.871 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 2.00 1.00 2.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 0.67 1.00 2.00 0.67 2.00 44 50 38 36 211 170 184 211 169 182 183 152 47 51 157 39 37 160 153 154 159 164 158 41 45 47 211 43 41 49 C C C C N H H N H H H H C C H C C H H H H H H C C C N C C C -19.468 2.00 870 A 13.47 13.06 6.21 5.44 4.87 4.47 4.19 4.14 4.03 3.60 3.51 2.75 2.35 2.32 1.66 1.36 1.30 1.29 1.15 1.05 1.04 1.02 1.00 2 2 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 S S P:z S S S S S S P:z S P:y S S S S S S S P:z S P:x P:x -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -5.048 -6.581 -5.048 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -15.871 -5.048 -5.048 2.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 0.67 1.00 0.67 2.00 2.00 1.00 1.00 1.00 1.00 1.00 0.67 2.00 0.67 0.67 13 19 209 82 80 86 6 85 81 10 91 2 17 14 97 111 98 92 110 6 2 7 10 C C N H H H C H H C H C C C H H H H H C C C C -19.219 2.00 871 A 23.18 20.26 5.05 4.84 4.71 4.51 4.00 3.79 3.75 2.93 2.77 2.09 1.93 1.89 1.83 1.74 1.66 1.62 1.20 4 4 2 2 2 2 2 2 1 1 1 1 5 1 1 5 1 1 1 S S S S S S S S P:z P:x P:x P:x S P:z P:y S P:z P:y P:x -19.242 -19.242 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -9.955 -9.955 -9.955 -9.955 3.579 -9.955 -9.955 3.579 -9.955 -9.955 -9.955 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.33 1.33 1.33 1.33 0.00 1.33 1.33 0.00 1.33 1.33 1.33 274 273 268 267 220 252 238 239 252 239 267 268 274 238 268 273 220 220 238 Se Se O O O O O O O O O O Se O O Se O O O -19.171 2.00 872 A 11.30 10.97 6.17 5.00 4.71 4.28 4.18 3.36 3.32 3.28 3.16 2.93 2.64 2.59 2.47 1.89 1.56 -1.41 1.24 1.21 1.19 1.19 1.07 2 2 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 2 1 1 1 1 1 S S P:y S S S S S S S P:z P:x S S P:z S S P:z S S S S P:y -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -5.048 -5.048 -15.871 -6.581 -7.353 -15.871 -6.581 5.519 -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 0.67 0.67 2.00 1.00 1.00 2.00 1.00 0.00 1.00 1.00 1.00 1.00 0.67 61 5 212 208 77 78 207 79 52 58 64 58 54 202 212 4 188 64 201 190 195 189 64 C C N H H H H H C C C C C H N C H C H H H H C -18.999 2.00 873 A 12.43 11.45 7.50 4.90 4.79 4.65 4.34 3.97 3.60 2.95 2.70 2.61 2.38 2.07 1.82 1.72 -1.34 1.33 1.24 1.21 1.18 1.07 2 2 1 1 1 1 1 1 1 2 2 1 2 1 2 1 2 1 1 1 1 1 S S P:y S S S S P:y S S S S S P:z S P:x P:y S P:x S S S -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -15.871 -15.871 -6.581 -15.871 -5.048 -15.871 -5.048 5.519 -6.581 -7.353 -6.581 -6.581 -6.581 2.00 2.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 2.00 2.00 1.00 2.00 0.67 2.00 0.67 0.00 1.00 1.00 1.00 1.00 1.00 28 34 210 146 134 147 133 31 148 25 35 128 29 25 33 25 31 124 210 149 127 129 C C N H H H H C H C C H C C C C C H N H H H -18.968 2.00 874 A 8.83 8.48 4.55 4.35 4.19 3.66 3.61 3.38 2.95 2.72 2.69 2.53 2.48 2.40 2.25 2.15 2.02 1.79 1.77 1.50 1.49 1.47 1.42 1.41 1.34 1.31 1.23 1.21 1.11 2 2 1 1 2 1 1 1 2 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 2 S S P:x S S S S P:y S P:x S P:z S S S S S S S S S S S S S S S S S -15.871 -15.871 -7.353 -6.581 -15.871 -6.581 -6.581 -7.353 -15.871 -5.048 -15.871 -5.048 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -15.871 2.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 0.67 2.00 0.67 1.00 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 1.00 1.00 2.00 45 51 211 172 50 171 185 211 36 48 44 42 187 42 41 186 184 182 165 183 163 152 170 166 49 38 154 153 39 C C N H C H H N C C C C H C C H H H H H H H H H C C H H C -18.748 2.00 875 A 9.41 8.45 7.02 4.98 4.48 4.33 3.85 3.43 3.13 2.90 2.86 2.81 2.72 2.45 2.20 2.01 1.99 1.53 1.42 1.41 1.35 1.24 1.13 1.02 2 2 1 2 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 S S P:x S S S S S S S P:x S S S S S S S S S P:x S S S -15.871 -15.871 -7.353 -15.871 -15.871 -6.581 -15.871 -6.581 -6.581 -15.871 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -5.048 -15.871 -6.581 -15.871 2.00 2.00 1.00 2.00 2.00 1.00 2.00 1.00 1.00 2.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 0.67 2.00 1.00 2.00 3 59 212 52 56 72 55 73 71 54 62 204 203 188 198 189 190 53 196 197 56 5 193 62 C C N C C H C H H C C H H H H H H C H H C C H C -18.688 2.00 876 A 8.81 8.56 8.26 7.21 4.95 4.52 3.84 3.45 3.13 2.96 2.84 2.80 2.68 2.66 2.60 2.34 2.04 1.88 1.69 1.46 1.45 1.39 1.32 1.31 1.27 2 1 2 2 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 S P:x S S S S S S P:x S S S S S S S P:x S S S P:x S P:x S S -15.871 -7.353 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -5.048 -15.871 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 2.00 1.00 2.00 2.00 2.00 2.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 2.00 0.67 2.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 18 209 15 16 1 12 113 108 11 114 109 107 115 99 100 8 8 9 89 95 9 96 12 94 90 C N C C C C H H C H H H H H H C C C H H C H C H H -18.631 2.00 877 A 8.97 7.05 6.08 5.17 4.38 4.25 4.18 3.64 3.35 3.32 3.18 2.88 2.42 2.34 2.30 2.29 2.21 1.64 1.57 1.46 1.46 1.44 1.42 1.40 1.21 1.19 2 2 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 S S S S S P:x S S P:z S S S S S S S S P:y S S P:z S S S P:y S -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -6.581 -15.871 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -7.353 -6.581 -6.581 -5.048 -15.871 -6.581 -6.581 -5.048 -15.871 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 2.00 1.00 1.00 0.67 2.00 20 22 35 23 29 210 117 26 210 118 116 149 122 124 151 150 121 210 135 136 21 21 123 130 32 32 C C C C C N H C N H H H H H H H H N H H C C H H C C -18.540 2.00 878 A 9.90 9.30 6.32 3.93 3.69 3.53 3.53 3.36 3.31 3.19 2.88 2.87 2.46 2.36 2.30 1.90 1.86 1.78 1.70 1.67 1.52 1.51 1.31 1.29 1.21 1.14 1.14 1.05 1.03 2 2 1 1 2 1 1 2 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 S S P:z S S P:x S S S S S S S S P:z S S S S S S S S P:x S S P:x P:x S -15.871 -15.871 -7.353 -6.581 -15.871 -5.048 -6.581 -15.871 -15.871 -6.581 -15.871 -6.581 -15.871 -6.581 -5.048 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -15.871 2.00 2.00 1.00 1.00 2.00 0.67 1.00 2.00 2.00 1.00 2.00 1.00 2.00 1.00 0.67 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 2.00 43 49 211 180 51 40 168 39 36 167 45 181 40 179 46 37 162 160 152 185 154 153 172 48 187 186 46 38 42 C C N H C C H C C H C H C H C C H H H H H H H C H H C C C -17.946 2.00 879 A 9.15 6.23 5.57 4.34 4.10 3.90 3.64 3.08 2.80 2.67 2.63 2.44 2.41 2.09 2.08 2.01 1.71 1.70 1.54 1.40 1.37 1.35 1.30 1.27 1.17 1.12 1.10 1.10 1.02 2 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 S S S S S S S S S P:y S S S P:y S S S P:z S S S S P:x S S S P:z P:x S -15.871 -6.581 -6.581 -15.871 -15.871 -6.581 -21.259 -6.581 -6.581 -5.048 -6.581 -6.581 -15.871 -5.048 -6.581 -6.581 -15.871 -5.048 -6.581 -15.871 -15.871 -15.871 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 2.00 1.00 1.00 2.00 2.00 1.00 2.00 1.00 1.00 0.67 1.00 1.00 2.00 0.67 1.00 1.00 2.00 0.67 1.00 2.00 2.00 2.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 63 67 68 58 4 74 212 75 201 60 195 202 55 57 76 196 57 4 200 5 64 60 61 197 205 78 55 60 198 C H H C C H N H H C H H C C H H C C H C C C C H H H C C H -17.902 2.00 880 A 7.73 5.29 4.46 3.33 3.25 3.18 3.14 2.87 2.58 2.46 2.32 2.23 2.21 2.11 2.10 2.00 1.99 1.92 1.86 1.82 1.69 1.64 1.63 1.52 1.49 1.42 1.31 1.30 1.26 1.24 1.12 1.11 1.07 2 1 1 2 2 2 1 2 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 S S S S S S S S S P:y S S P:y S S S S S S S S S S S P:x S S P:y S S S P:y S -15.871 -6.581 -6.581 -15.871 -21.259 -15.871 -6.581 -15.871 -6.581 -5.048 -15.871 -6.581 -5.048 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -5.048 -15.871 -6.581 -7.353 -15.871 -6.581 -6.581 -5.048 -6.581 2.00 1.00 1.00 2.00 2.00 2.00 1.00 2.00 1.00 0.67 2.00 1.00 0.67 2.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 0.67 2.00 1.00 1.00 2.00 1.00 1.00 0.67 1.00 7 103 104 17 209 10 111 2 112 14 1 93 6 19 89 8 90 83 80 18 110 87 88 94 17 15 84 209 14 97 82 13 81 C H H C N C H C H C C H C C H C H H H C H H H H C C H N C H H C H -17.816 2.00 881 A 9.43 6.36 5.96 4.13 4.05 3.90 3.36 3.17 3.05 2.94 2.67 2.65 2.44 2.29 2.17 2.07 2.07 1.69 1.66 1.48 1.47 1.46 -1.35 1.34 1.33 1.31 1.24 1.09 2 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 2 2 1 1 1 S S S S S S S S S P:x S S S P:y S S P:y P:y S S P:z S P:y S S S P:z S -15.871 -6.581 -6.581 -15.871 -15.871 -6.581 -21.259 -6.581 -6.581 -5.048 -15.871 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -15.871 -15.871 -5.048 -6.581 5.519 -15.871 -15.871 -6.581 -7.353 -6.581 2.00 1.00 1.00 2.00 2.00 1.00 2.00 1.00 1.00 0.67 2.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 2.00 2.00 0.67 1.00 0.00 2.00 2.00 1.00 1.00 1.00 30 137 138 25 33 143 210 144 127 24 26 129 128 33 130 145 30 27 27 24 27 131 30 34 31 126 210 147 C H H C C H N H H C C H H C H H C C C C C H C C C H N H -17.707 2.00 882 A 5.62 4.95 4.80 4.38 4.21 4.19 4.06 4.02 3.82 3.12 2.69 2.57 2.56 2.43 2.35 2.29 2.22 2.21 2.20 2.20 1.99 1.94 1.68 1.65 1.55 1.47 1.46 1.44 1.37 1.36 1.30 1.27 1.25 1.22 1.12 -1.03 1 2 1 2 1 2 1 1 1 1 2 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 S S S S S S S S S S S S S S P:y P:z S S P:y S S P:z S S P:z P:y P:y S P:y P:x S P:x S S S P:z -6.581 -15.871 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -15.871 -5.048 -5.048 -15.871 -21.259 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -15.871 5.519 1.00 2.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 2.00 0.67 0.67 2.00 2.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 2.00 0.00 157 38 158 47 160 37 159 155 156 175 41 176 50 39 39 39 42 211 38 182 165 38 164 183 37 37 41 166 44 47 184 44 153 154 36 38 H C H C H C H H H H C H C C C C C N C H H C H H C C C H C C H C H H C C -17.637 2.00 883 A 8.44 5.82 5.60 3.61 3.13 3.02 2.82 2.72 2.65 2.33 2.30 2.20 2.06 2.05 2.01 1.96 1.82 1.82 1.67 1.54 1.45 1.42 1.36 1.22 1.22 1.20 1.19 1.17 1.15 1.14 1.10 1.02 2 1 1 2 1 1 2 1 2 2 2 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S P:z S P:y P:y P:x S S S S P:z -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -15.871 -15.871 -15.871 -21.259 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -15.871 -6.581 -6.581 -6.581 -5.048 2.00 1.00 1.00 2.00 1.00 1.00 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 2.00 1.00 0.67 1.00 0.67 0.67 0.67 2.00 1.00 1.00 1.00 0.67 37 156 155 36 154 153 49 158 38 47 40 211 42 43 161 157 152 165 175 162 50 180 36 166 37 38 38 51 182 176 181 37 C H H C H H C H C C C N C C H H H H H H C H C H C C C C H H H C -17.574 2.00 884 A 5.60 5.59 5.10 4.29 3.66 3.15 2.95 2.83 2.81 2.75 2.60 2.51 2.37 2.35 2.25 2.10 2.00 1.95 1.85 1.78 1.71 1.67 1.62 1.54 1.51 1.47 1.32 1.31 1.29 1.23 1.12 1.09 1.04 1.01 2 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 S S S S S S S S S S S S S P:x S P:z S P:z S S P:z S P:y S S S S S S S S P:x P:z S -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -15.871 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -15.871 -6.581 -5.048 -6.581 -5.048 -21.259 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -15.871 -5.048 -5.048 -6.581 2.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 2.00 1.00 0.67 1.00 0.67 1.00 0.67 2.00 1.00 0.67 1.00 0.67 2.00 1.00 2.00 1.00 1.00 2.00 1.00 2.00 0.67 0.67 1.00 7 104 97 14 91 103 98 8 94 112 10 17 92 6 88 14 99 6 2 93 7 83 14 209 111 9 110 84 6 80 19 17 8 96 C H H C H H H C H H C C H C H C H C C H C H C N H C H H C H C C C H -17.494 2.00 885 A 12.03 8.27 7.90 5.35 4.88 4.30 4.30 4.27 4.23 3.97 3.16 2.52 1.90 1.83 1.53 1.53 1.48 1.26 1.24 -1.22 1.21 -1.10 1.10 1.01 2 1 1 1 2 1 1 1 1 2 1 1 1 2 2 2 1 1 1 2 1 2 1 2 S S S P:z S S S S S S P:x S P:x S S S S P:z P:x P:x S P:z S S -15.871 -6.581 -6.581 -5.048 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -5.048 -6.581 -5.048 -15.871 -15.871 -15.871 -6.581 -5.048 -5.048 5.519 -6.581 5.519 -6.581 -15.871 2.00 1.00 1.00 0.67 2.00 1.00 1.00 1.00 1.00 2.00 0.67 1.00 0.67 2.00 2.00 2.00 1.00 0.67 0.67 0.00 1.00 0.00 1.00 2.00 53 191 192 54 52 194 193 189 190 54 52 188 53 56 62 3 199 53 55 53 68 54 205 63 C H H C C H H H H C C H C C C C H C C C H C H C -17.325 2.00 886 A 12.40 9.34 8.69 5.68 5.54 5.37 4.54 4.19 4.19 3.43 3.25 2.66 2.26 1.53 1.49 1.46 1.28 1.24 1.06 1.03 1.02 2 1 1 1 2 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 P:z P:y P:x S S P:z P:y P:z P:x S P:y P:x -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -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 2.00 1.00 1.00 1.00 2.00 1.00 2.00 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 9 101 102 95 12 96 16 107 109 12 12 16 108 89 9 9 1 9 91 1 1 C H H H C H C H H C C C H H C C C C H C C -17.278 2.00 887 A 6.89 5.48 4.08 3.80 3.69 3.49 3.23 2.76 2.75 2.75 2.70 2.49 2.47 2.33 2.33 2.21 2.15 2.07 2.03 1.91 1.78 1.69 1.60 1.57 1.31 1.31 1.30 1.28 1.18 1.16 1.15 1.13 1.03 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 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 P:z S P:z P:z P:y S S S S P:z P:y S S P:z S -15.871 -15.871 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -15.871 -6.581 -21.259 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 2.00 2.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 0.67 1.00 0.67 0.67 0.67 2.00 1.00 2.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 32 21 141 142 35 20 120 119 125 151 150 131 138 118 116 27 30 149 27 117 24 35 29 23 132 210 126 22 20 137 144 32 136 C C H H C C H H H H H H H H H C C H C H C C C C H N H C C H H C H -17.273 2.00 888 A 4.93 4.26 4.19 4.13 3.96 3.79 3.61 3.38 3.25 3.01 2.87 2.79 2.71 2.53 2.52 2.44 2.39 2.19 1.95 1.81 1.79 1.78 1.77 1.76 1.67 1.53 1.43 1.35 1.34 1.25 1.16 1.01 1 1 1 1 2 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 1 S S S S S S S S P:z S S S S P:x S S P:z S P:x S S P:z S S S S P:x P:x P:z P:z S S -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -15.871 -5.048 -6.581 -15.871 -6.581 -6.581 -5.048 -15.871 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -21.259 -15.871 -15.871 -5.048 -5.048 -5.048 -5.048 -15.871 -6.581 1.00 1.00 1.00 1.00 2.00 1.00 2.00 2.00 0.67 1.00 2.00 1.00 1.00 0.67 2.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 2.00 1.00 205 200 206 68 60 199 63 57 57 194 54 193 195 60 55 196 55 75 63 67 192 60 191 212 4 53 57 54 54 4 62 197 H H H H C H C C C H C H H C C H C H C H H C H N C C C C C C C H -17.079 2.00 889 A 6.37 5.97 5.72 5.70 5.54 5.16 3.85 3.20 3.15 2.65 2.41 2.40 2.19 2.13 1.99 1.96 1.88 1.87 1.71 1.62 1.59 1.44 -1.42 -1.37 1.31 1.26 1.22 1.20 1.15 1.03 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 2 1 2 1 2 1 1 S S S S S S P:z P:z P:z S S S S S P:z S S S S S S S P:z P:z S S P:y S S P:z -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -15.871 -15.871 -6.581 -5.048 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 5.519 5.519 -6.581 -15.871 -5.048 -15.871 -6.581 -5.048 2.00 1.00 1.00 1.00 2.00 1.00 0.67 0.67 0.67 1.00 1.00 2.00 2.00 1.00 0.67 1.00 1.00 1.00 2.00 1.00 1.00 1.00 0.00 0.00 1.00 2.00 0.67 2.00 1.00 0.67 32 136 135 141 29 142 29 26 32 130 129 21 26 126 35 151 120 150 35 119 132 121 32 29 122 22 24 24 131 27 C H H H C H C C C H H C C H C H H H C H H H C C H C C C H C -17.064 2.00 890 A 10.21 8.10 7.16 7.01 6.10 5.44 4.55 4.09 3.53 3.41 3.38 3.26 3.24 2.98 2.68 2.07 2.04 -1.85 1.66 -1.59 1.40 1.19 1.17 1.11 1.09 1.01 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 1 2 2 1 1 1 S S S S S S P:z P:z P:z S S P:x S P:z S S S P:z S P:z S S S S S P:y -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -5.048 -5.048 -5.048 -15.871 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -15.871 5.519 -6.581 5.519 -6.581 -15.871 -15.871 -6.581 -6.581 -5.048 2.00 1.00 1.00 1.00 2.00 1.00 0.67 0.67 0.67 2.00 1.00 0.67 1.00 0.67 1.00 1.00 2.00 0.00 1.00 0.00 1.00 2.00 2.00 1.00 1.00 0.67 62 66 65 203 59 204 56 62 59 3 73 59 71 3 198 197 64 62 72 59 69 56 5 70 199 61 C H H H C H C C C C H C H C H H C C H C H C C H H C -17.015 2.00 891 A 5.80 5.32 5.21 4.84 4.67 4.52 3.39 3.06 3.05 2.89 2.56 2.56 2.45 2.40 2.19 2.11 2.09 2.09 2.04 1.74 1.69 1.66 1.64 1.63 1.57 1.41 1.34 1.32 1.25 1.20 1.12 1.05 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 2 2 S S S S S S S S P:z S P:z S P:z S P:y P:y S P:y S P:z S S S S S S S P:y P:z S S S -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -15.871 -5.048 -5.048 -15.871 -5.048 -15.871 -5.048 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -5.048 -5.048 -6.581 -15.871 -21.259 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 2.00 0.67 0.67 2.00 0.67 2.00 0.67 2.00 1.00 1.00 1.00 1.00 2.00 1.00 0.67 0.67 1.00 2.00 2.00 121 21 22 119 120 122 125 123 22 124 24 131 23 23 23 21 24 22 31 27 27 118 138 132 116 20 139 20 21 126 30 210 H C C H H H H H C H C H C C C C C C C C C H H H H C H C C H C N -16.989 2.00 892 A 7.31 6.92 6.89 5.52 5.19 4.58 4.55 4.16 3.96 3.84 3.59 3.03 2.55 2.25 1.86 1.79 1.77 1.75 1.71 1.65 1.38 1.36 1.29 1.25 -1.00 1 2 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 2 1 1 2 S S S S S S P:z P:z S S S S S P:x S S S P:y S P:z S S S P:x P:z -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -15.871 -15.871 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -15.871 -5.048 -15.871 -21.259 -6.581 -5.048 5.519 1.00 2.00 1.00 2.00 1.00 1.00 0.67 0.67 1.00 1.00 2.00 2.00 1.00 0.67 1.00 1.00 1.00 0.67 2.00 0.67 2.00 2.00 1.00 0.67 0.00 176 47 169 44 163 170 41 44 183 175 50 41 164 50 184 161 182 44 40 47 49 211 160 47 44 H C H C H H C C H H C C H C H H H C C C C N H C C -16.862 2.00 893 A 11.30 8.20 6.47 5.58 4.44 4.15 3.55 3.51 3.41 3.39 3.30 2.85 2.48 2.30 2.27 1.88 -1.76 1.69 1.69 1.61 1.50 1.25 1.19 -1.15 1.11 1.09 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 2 2 1 1 S S S S S S P:z S P:z S S S P:x S P:z P:z P:z S S S S S S P:z P:z S -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -15.871 -6.581 -5.048 -6.581 -5.048 -5.048 5.519 -6.581 -6.581 -15.871 -6.581 -15.871 -15.871 5.519 -5.048 -6.581 2.00 1.00 1.00 2.00 1.00 1.00 0.67 1.00 0.67 1.00 2.00 1.00 0.67 1.00 0.67 0.67 0.00 1.00 1.00 2.00 1.00 2.00 2.00 0.00 0.67 1.00 11 106 105 18 114 115 15 99 11 100 15 113 15 87 18 8 11 85 84 10 89 1 13 15 1 95 C H H C H H C H C H C H C H C C C H H C H C C C C H -16.759 2.00 894 A 7.57 5.32 5.11 4.87 4.80 3.98 3.86 3.74 3.28 3.10 3.07 2.75 2.72 2.56 2.49 2.49 2.32 2.13 2.11 1.99 1.98 1.87 1.81 1.49 1.49 1.49 1.43 1.42 1.32 1.31 1.30 -1.15 1.07 2 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 S S S S S S S S P:z S S S S S S S P:y P:x S P:y P:z S S P:x P:x P:x S S P:y P:z P:x P:y S -15.871 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -7.353 -5.048 -5.048 -15.871 -6.581 -5.048 -5.048 -5.048 5.519 -6.581 2.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 0.67 1.00 1.00 2.00 1.00 1.00 2.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 2.00 1.00 0.67 0.67 0.67 0.00 1.00 48 178 51 177 46 187 174 173 43 167 168 49 186 185 43 171 45 46 181 48 40 162 179 211 40 45 45 180 51 42 42 48 161 C H C H C H H H C H H C H H C H C C H C C H H N C C C H C C C C H -16.724 2.00 895 A 6.92 5.98 5.84 4.84 4.81 4.53 3.67 3.66 3.42 3.35 2.85 2.78 2.61 2.37 2.31 2.28 2.28 2.12 2.11 2.02 2.01 1.96 1.82 1.66 1.66 1.45 1.41 1.37 1.25 1.03 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 S S S P:y S P:z S S S S S S P:z P:x S S S S S P:z S S S S S P:z P:z S P:z P:x -15.871 -6.581 -6.581 -5.048 -15.871 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -5.048 -5.048 -15.871 -6.581 -6.581 -6.581 -15.871 -5.048 -15.871 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 2.00 1.00 1.00 0.67 2.00 0.67 1.00 1.00 1.00 1.00 1.00 2.00 0.67 0.67 2.00 1.00 1.00 1.00 2.00 0.67 2.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 10 84 85 2 13 13 86 83 87 81 88 19 8 19 11 106 94 100 15 15 2 99 105 80 82 11 2 89 1 10 C H H C C C H H H H H C C C C H H H C C C H H H H C C H C C -16.720 2.00 896 A 10.94 7.89 7.04 5.69 5.24 5.00 4.82 4.57 4.12 3.46 3.01 2.61 2.31 1.97 1.89 1.88 1.37 1.15 1.07 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 S S S P:y S S S S P:x S P:z S S P:y P:y S S S S -15.871 -6.581 -6.581 -5.048 -6.581 -15.871 -6.581 -15.871 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -7.353 -6.581 -15.871 -6.581 -6.581 2.00 1.00 1.00 0.67 1.00 2.00 1.00 2.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 2.00 1.00 1.00 64 70 69 61 207 5 79 61 58 78 5 77 208 64 212 201 62 65 200 C H H C H C H C C H C H H C N H C H H -16.559 2.00 897 A 11.96 8.35 7.23 5.66 5.06 4.51 4.46 4.40 3.52 3.38 2.86 2.69 2.36 1.81 1.78 1.58 1.51 -1.37 1.01 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 S S S S S S S P:y S P:z P:x S S S P:x P:y P:x P:x S -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -7.353 -5.048 5.519 -6.581 2.00 1.00 1.00 1.00 2.00 1.00 2.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.00 1.00 31 140 139 133 28 148 34 28 147 25 34 134 146 127 28 210 31 31 126 C H H H C H C C H C C H H H C N C C H -16.556 2.00 898 A 7.06 5.69 5.54 5.21 4.85 3.80 3.70 3.39 3.37 3.15 3.12 3.07 2.97 2.65 2.58 2.41 2.21 2.10 2.03 1.95 1.85 1.80 1.74 1.72 1.64 1.51 1.50 1.11 1.02 2 1 2 1 1 2 1 1 1 2 2 1 1 1 1 2 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 P:z S S S P:x P:x S P:y P:y S S S P:x S P:y P:y -15.871 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -5.048 -6.581 -15.871 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 2.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 0.67 1.00 2.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 46 173 48 174 178 49 167 177 171 43 51 181 187 43 179 45 168 46 45 180 45 48 186 172 165 49 185 51 40 C H C H H C H H H C C H H C H C H C C H C C H H H C H C C -15.980 2.00 899 A 10.63 7.48 6.82 6.82 5.33 5.31 5.16 5.08 4.57 3.66 3.41 2.82 2.52 2.44 2.29 1.38 1.37 1.31 1.26 1.25 1.05 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 P:y S P:y P:z P:z P:y P:x P:x S P:z S S P:y P:x S S P:y S P:z P:y S S -7.353 -6.581 -5.048 -7.353 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -7.353 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -15.871 -15.871 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 1.00 1.00 1.00 0.67 1.00 0.67 0.67 2.00 2.00 209 92 8 209 2 6 6 14 93 1 89 87 15 209 98 99 1 83 6 7 10 6 N H C N C C C C H C H H C N H H C H C C C C -15.827 2.00 900 A 15.10 6.58 4.92 4.60 4.59 4.22 4.18 4.06 3.90 3.61 3.35 2.76 2.69 2.47 2.37 2.37 2.14 1.85 1.76 1.38 1.33 1.19 1.17 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 P:y S S P:y P:y P:z P:y P:x P:z P:x S S P:x S S P:z P:z S S P:z S S P:z P:y -7.353 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -7.353 -15.871 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 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 1.00 1.00 0.67 1.00 2.00 1.00 0.67 1.00 1.00 0.67 0.67 211 159 166 40 39 38 41 42 39 39 161 163 45 160 157 42 211 42 162 41 172 175 44 47 N H H C C C C C C C H H C H H C N C H C H H C C -15.826 2.00 901 A 13.46 7.40 6.53 6.44 5.92 5.08 4.60 4.44 3.74 3.00 2.06 1.91 1.75 1.75 1.73 1.73 1.70 1.57 1.54 1.48 1.31 1.31 1.30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 P:y P:y P:z S S P:z P:x P:y S S P:y P:z P:x S P:y P:x S P:z P:y S S P:y S -7.353 -5.048 -5.048 -6.581 -6.581 -7.353 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -15.871 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 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 0.67 2.00 0.67 0.67 1.00 1.00 0.67 1.00 212 55 58 195 202 212 57 56 199 197 63 55 61 193 54 54 58 61 57 208 198 58 67 N C C H H N C C H H C C C H C C C C C H H C H -15.684 2.00 902 A 18.93 6.82 6.67 6.60 6.47 6.22 3.82 3.34 2.81 1.73 1.73 1.68 1.62 1.61 1.58 1.53 1.36 1.35 1.28 1.24 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 P:x P:y P:y S P:z S S P:x S P:x P:y P:z S P:z S S P:z S P:x P:x S -7.353 -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 -15.871 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 1.00 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 2.00 1.00 0.67 1.00 0.67 0.67 1.00 210 25 26 128 24 129 125 23 123 26 28 27 135 29 25 124 23 137 30 29 134 N C C H C H H C H C C C H C C H C H C C H -15.445 2.00 903 A 8.37 7.01 6.79 6.27 4.49 3.83 3.77 3.26 3.17 3.04 2.88 2.83 2.56 2.46 2.13 2.11 2.07 1.79 1.62 1.35 1.32 1.27 1.24 1.23 1.23 1.10 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 P:z P:x P:x S P:z P:z P:z S P:x P:y P:y S P:x S S P:x P:y P:y S S S P:x S S S S -5.048 -7.353 -5.048 -6.581 -5.048 -7.353 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -7.353 -5.048 -6.581 -15.871 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 0.67 1.00 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 0.67 1.00 0.67 1.00 2.00 1.00 0.67 1.00 1.00 1.00 1.00 57 212 57 200 60 212 55 196 60 55 54 199 61 206 205 56 212 58 194 58 201 63 208 207 191 198 C N C H C N C H C C C H C H H C N C H C H C H H H H -15.419 2.00 904 A 15.98 10.19 5.03 4.10 3.58 3.44 2.98 2.81 2.78 2.64 2.63 2.10 2.03 1.96 1.86 1.65 1.62 1.48 1.44 1.43 1.39 1.27 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 P:x P:x S P:z S P:x P:y P:z P:x S S S P:z P:y P:z P:z P:y S S P:x S S S -7.353 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -7.353 -5.048 -7.353 -6.581 -15.871 -5.048 -15.871 -6.581 -6.581 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 2.00 0.67 2.00 1.00 1.00 209 2 88 14 94 8 6 8 13 97 91 87 7 1 209 6 209 90 8 6 11 104 85 N C H C H C C C C H H H C C N C N H C C C H H -15.367 2.00 905 A 15.26 10.66 6.29 4.56 4.40 3.59 2.93 2.79 2.68 2.30 1.99 1.99 1.75 1.70 1.51 1.51 1.43 1.38 1.34 1.32 1.28 1.27 1.18 1.10 1.09 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 2 P:x P:x P:y S P:y S P:x S P:x S P:z S P:z P:z S P:y P:y S P:x S S P:z S P:z P:x S S -7.353 -5.048 -5.048 -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 -5.048 -6.581 -5.048 -6.581 -6.581 -7.353 -6.581 -5.048 -5.048 -6.581 -15.871 1.00 0.67 0.67 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 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 2.00 211 41 39 160 38 163 44 164 39 158 41 169 40 44 165 40 42 155 37 161 174 211 170 45 45 172 46 N C C H C H C H C H C H C C H C C H C H H N H C C H C -15.276 2.00 906 A 10.16 9.25 6.84 5.96 5.17 4.32 3.27 3.02 2.83 2.78 2.56 2.53 2.47 2.11 1.99 1.45 1.42 1.41 1.38 1.29 1.12 1.11 1.10 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:y S P:x P:x P:x S P:y P:z S P:z S S P:x P:z S S S P:z S P:x S S S -5.048 -7.353 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -7.353 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -15.871 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 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 0.67 1.00 2.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 24 210 126 26 27 24 130 27 210 125 23 131 132 29 28 127 25 136 24 133 25 134 141 124 C N H C C C H C N H C H H C C H C H C H C H H H -14.927 2.00 907 A 11.80 8.15 7.58 4.96 4.57 3.45 3.43 3.33 3.24 2.29 1.92 1.85 1.73 1.69 1.42 1.42 1.36 1.27 1.25 1.23 1.22 1.21 1.15 1.07 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 P:y P:z P:z P:y S P:y P:x P:x S S S P:y S P:z P:z S P:z P:z P:y P:y S P:y P:x P:y -7.353 -7.353 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -15.871 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 5.519 -5.048 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 2.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.00 0.67 209 209 6 1 91 13 12 1 90 85 96 12 1 14 15 98 2 1 6 10 86 7 1 2 N N C C H C C C H H H C C C C H C C C C H C C C -14.872 2.00 908 A 14.12 7.86 5.97 4.62 4.46 3.40 3.17 2.85 2.38 2.28 2.24 2.16 2.02 1.95 1.87 1.85 1.82 1.60 1.57 1.30 1.27 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 P:x P:x P:z P:z P:y S P:y P:y S P:x P:y P:x P:x S S P:y P:x P:x S S S S -7.353 -5.048 -7.353 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -15.871 -5.048 -5.048 5.519 -6.581 -6.581 -6.581 -6.581 1.00 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 2.00 0.67 0.67 0.00 1.00 1.00 1.00 1.00 212 56 212 59 57 198 58 60 205 55 54 60 63 194 56 63 54 56 201 204 68 197 N C N C C H C C H C C C C H C C C C H H H H -14.803 2.00 909 A 16.64 9.05 5.24 4.01 3.96 3.88 3.71 2.90 2.70 2.61 2.55 2.44 2.30 2.19 2.02 1.77 1.65 1.42 1.40 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 P:z P:z S P:z P:z P:y P:x P:y P:y P:y P:y S P:x P:z S S S S S P:z -7.353 -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 -15.871 -6.581 -6.581 -6.581 -6.581 5.519 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 0.67 2.00 1.00 1.00 1.00 1.00 0.00 211 40 162 39 44 41 43 38 211 37 42 158 38 47 40 169 165 168 156 40 N C H C C C C C N C C H C C C H H H H C -14.746 2.00 910 A 6.57 5.69 5.04 4.88 4.67 4.50 4.47 4.17 3.53 3.20 3.10 2.91 2.60 2.48 2.41 2.26 2.08 2.03 1.85 1.75 1.72 1.67 1.63 1.57 1.46 1.28 1.27 1.17 1.16 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 S P:z P:x P:x P:y P:z S S P:z P:y P:y P:x S S S P:z P:z P:y S S P:x S S S S S S S -5.048 -5.048 -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 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 0.67 0.67 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 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 14 12 96 12 6 2 1 1 97 95 7 8 9 13 92 98 89 9 6 15 90 86 14 102 104 91 101 88 87 94 C C H C C C C C H H C C C C H H H C C C H H C H H H H H H H -14.723 2.00 911 A 18.17 6.40 4.89 3.86 3.66 3.02 2.37 2.23 2.00 1.98 1.97 1.90 1.83 1.79 1.68 1.66 1.61 1.53 1.46 1.45 1.40 1.39 1.36 1.35 1.27 1.10 1.08 1.00 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 2 1 1 P:z P:z P:y P:x S P:x S P:x P:x P:z P:y S S P:z P:z S P:x P:y S P:x P:y P:x P:z P:y S P:z S P:y -7.353 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -7.353 -15.871 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -7.353 -5.048 -5.048 -6.581 5.519 -6.581 -5.048 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 2.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.00 1.00 0.67 210 23 22 24 124 23 131 26 27 27 210 23 136 30 29 127 30 27 122 25 29 210 25 25 138 23 123 21 N C C C H C H C C C N C H C C H C C H C C N C C H C H C -14.609 2.00 912 A 8.43 6.25 4.52 4.49 4.02 3.49 3.42 3.33 3.25 2.93 2.56 2.54 2.46 2.46 2.45 2.44 2.08 2.07 2.06 1.79 1.71 1.70 1.69 1.66 1.57 1.32 1.21 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 1 1 1 1 1 1 P:y P:y S P:y P:y P:x S P:y S P:z P:z S S P:y S S P:y P:z P:y P:x P:x P:z P:z S P:x S S P:x S S -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -7.353 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 56 59 207 58 54 61 198 55 206 212 61 201 203 53 193 195 212 58 62 64 57 55 60 204 54 194 65 60 197 70 C C H C C C H C H N C H H C H H N C C C C C C H C H H C H H -14.508 2.00 913 A 6.47 5.81 5.50 5.11 4.90 3.34 3.25 3.03 3.03 2.95 2.82 2.79 2.70 2.39 2.31 2.26 2.10 2.01 1.84 1.83 1.83 1.76 1.73 1.67 1.64 1.23 1.22 1.20 1.13 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:z P:x P:y P:y P:z S P:y S P:z S P:z S P:x S P:y S P:y S S S P:x S P:y S P:z P:x S P:z P:z P:y -5.048 -7.353 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -7.353 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 0.67 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 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 38 211 42 40 37 157 43 171 45 165 211 155 39 170 37 161 38 156 158 159 44 162 45 167 41 40 154 48 39 46 C N C C C H C H C H N H C H C H C H H H C H C H C C H C C C -14.401 2.00 914 A 6.80 6.54 5.74 5.35 5.23 4.20 3.93 3.48 3.31 3.00 2.96 2.69 2.67 2.52 2.41 2.29 2.14 2.07 1.91 1.57 1.56 1.45 1.21 1.10 1.08 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:y P:z P:y S S S S P:y S P:y S P:x S S P:x S P:z P:z P:x P:y S P:y P:x -5.048 -5.048 -5.048 -7.353 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -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 -6.581 -5.048 -5.048 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 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 1.00 0.67 0.67 25 22 23 210 28 26 133 124 121 132 27 127 23 129 29 122 119 21 135 21 31 32 22 123 29 24 C C C N C C H H H H C H C H C H H C H C C C C H C C -14.334 2.00 915 A 7.11 6.30 5.79 5.22 5.07 3.73 3.26 2.81 2.72 1.76 1.70 1.61 1.57 1.45 1.42 1.31 1.28 1.27 1.21 1.17 1.11 1 1 1 1 1 1 1 1 1 3 3 1 1 3 3 3 3 3 3 3 3 P:y P:x P:y P:y P:x P:y P:y P:x P:y D:x2-y2 D:x2-y2 P:z P:x D:z2 D:x2-y2 D:xz D:xy D:x2-y2 D:xz D:z2 D:z2 -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 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 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 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 227 246 221 234 214 255 224 263 263 290 279 255 224 281 277 276 281 288 285 279 277 O O O O O O O O O W W O O W W W W W W W W -14.298 2.00 916 A 4.90 4.65 3.36 3.16 2.55 2.34 2.30 2.26 2.25 2.18 2.07 2.06 1.95 1.88 1.86 1.74 1.73 1.69 1.69 1.68 1.60 1.59 1.56 1.41 1.37 1.26 1.22 1.21 1.19 1.17 1.17 1.16 1.16 1.05 1 1 1 1 1 1 1 3 1 1 1 1 1 3 1 1 1 1 1 3 1 1 1 1 3 3 1 1 1 1 1 1 1 1 P:y P:y P:y P:z P:y P:y P:y D:xz P:z P:y P:y P:z P:y D:xz P:x P:y P:y P:x P:y D:xy P:x P:y P:z P:x D:x2-y2 D:x2-y2 P:x P:y 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 -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 -4.382 -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 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 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 240 226 244 228 227 233 262 289 257 221 241 222 213 280 271 249 272 233 234 280 246 271 253 214 282 287 253 255 245 245 222 217 217 224 O O O O O O O W O O O O O W O O O O O W O O O O W W O O O O O O O O -14.278 2.00 917 A 5.12 5.05 4.22 4.18 4.09 3.47 3.43 3.32 3.07 2.65 2.49 2.46 2.43 2.12 2.12 2.04 2.02 1.75 1.75 1.47 1.38 1.34 1.20 1 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:y P:y P:z P:y P:y P:y P:y P:z P:z P:y P:y P:z P:z P:y P:z P:y P:y P:x P:x D:z2 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 -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 1.33 0.80 1.33 1.33 241 213 240 228 226 244 249 272 257 222 233 262 253 217 245 245 217 271 271 253 281 222 233 O O O O O O O O O O O O O O O O O O O O W O O -14.184 2.00 918 A 10.67 10.40 7.94 6.62 6.46 5.42 3.44 2.15 1.95 1.75 1.73 1.56 1.25 1.21 1.13 3 3 1 1 1 1 1 1 1 1 1 1 3 1 1 P:y P:y P:x P:z P:x P:z P:x P:y P:y P:x P:z P:z D:xz P:z P:x -7.047 -7.047 -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 0.80 1.33 1.33 273 274 268 238 267 220 238 252 239 225 218 236 283 252 219 Se Se O O O O O O O O O O W O O -14.180 2.00 919 A 8.31 7.19 6.04 5.97 4.90 4.86 3.20 2.21 2.14 1.83 1.74 1.69 1.65 1.65 1.51 1.50 1.38 1.29 1.28 1.27 1.25 1.25 1.20 1.10 1.06 1.06 1.04 1.02 1 1 1 1 1 1 1 1 3 1 3 3 3 3 1 1 1 3 1 1 3 1 1 1 3 3 1 1 P:x P:z P:x P:z P:z P:z P:x P:x D:z2 P:z D:z2 D:xz P:y P:y P:x P:x P:x D:z2 P:z P:z D:x2-y2 P:z P:x P:x D:xz D:xy 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 -7.047 -7.047 -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 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 0.80 1.33 1.33 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 235 218 219 237 225 236 236 264 277 250 279 275 273 274 225 251 218 278 266 265 282 256 268 265 282 278 267 220 O O O O O O O O W O W W Se Se O O O W O O W O O O W W O O -14.114 2.00 920 A 6.57 5.80 5.66 5.38 5.14 4.58 4.01 3.95 3.62 3.48 3.15 2.47 2.41 2.32 2.24 2.14 2.06 2.03 1.86 1.81 1.71 1.61 1.48 1.41 1.31 1.18 1.14 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 P:z P:z P:z P:z S S P:y P:z S P:x P:z P:x P:x P:z P:y P:y S S P:x P:z S S P:z S S P:x P:x S P:y S -5.048 -7.353 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -7.353 -5.048 -5.048 -5.048 -6.581 -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 0.67 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 0.67 0.67 1.00 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 9 209 12 14 95 98 12 2 101 14 7 8 209 16 1 9 96 97 17 15 87 102 6 110 109 12 1 90 10 107 C N C C H H C C H C C C N C C C H H C C H H C H H C C H C H -14.106 2.00 921 A 17.14 10.67 5.71 4.52 4.16 3.91 3.25 2.60 2.48 1.97 1.68 1.41 1.29 1.22 1.21 1.05 1 3 1 1 1 1 1 1 3 3 3 1 3 4 3 2 P:x P:x P:z P:x P:z P:z P:x P:x D:xz P:z P:z P:y P:y P:x D:z2 S -9.955 -7.047 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -7.047 -7.047 -9.955 -7.047 3.786 -4.382 -27.198 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 0.00 0.80 2.00 239 273 238 220 252 239 268 237 279 274 273 268 274 273 282 239 O Se O O O O O O W Se Se O Se Se W O -14.095 2.00 922 A 8.67 7.84 6.80 6.60 5.46 4.21 3.94 2.38 2.35 2.17 1.77 1.75 1.59 1.52 1.47 1.42 1.40 1.21 1.17 1.16 1 1 1 1 1 1 1 1 3 1 1 1 3 3 1 3 1 3 1 1 P:x P:z P:x P:z P:z P:z P:x P:x D:xz P:x P:z P:z D:xz D:x2-y2 P:x D:z2 P:z D:xz P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -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 0.80 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 0.80 1.33 1.33 264 250 251 266 265 256 265 256 292 235 237 218 284 287 219 286 225 291 266 250 O O O O O O O O W O O O W W O W O W O O -14.083 2.00 923 A 10.58 9.99 4.08 4.00 3.98 3.87 3.45 3.21 3.21 3.00 2.97 2.13 2.05 1.98 1.96 1.94 1.76 1.67 1.65 1.59 1.53 1.43 1.34 1.33 1.26 1.20 1.14 1.12 1.12 1.09 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z S P:y P:z S P:y P:y P:x S S P:y S S S P:y S P:y S S P:z S S P:x S S P:x P:x S S -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -7.353 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -7.353 -6.581 -6.581 -5.048 -6.581 -6.581 -7.353 -5.048 -6.581 -6.581 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 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 53 54 60 194 59 57 192 52 212 63 191 193 62 203 200 189 56 205 55 76 196 212 198 190 4 206 65 212 60 204 68 C C C H C C H C N C H H C H H H C H C H H N H H C H H N C H H -13.993 2.00 924 A 10.37 7.63 5.04 3.88 3.73 3.28 3.15 2.89 2.75 2.73 2.64 1.77 1.67 1.54 1.18 1.16 1 3 1 1 1 1 3 3 3 1 3 1 1 1 1 1 P:z P:z P:z P:z P:y P:y P:x P:y P:z P:z P:y P:x P:y P:z P:z P:x -9.955 -7.047 -9.955 -9.955 -9.955 -9.955 -7.047 -7.047 -7.047 -9.955 -7.047 -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 1.33 252 274 220 268 220 238 273 273 273 239 274 267 267 238 251 252 O Se O O O O Se Se Se O Se O O O O O -13.979 2.00 925 A 5.77 5.30 4.22 3.95 3.31 2.86 2.75 2.51 2.38 2.36 2.29 2.29 2.22 2.21 2.20 2.16 2.14 2.13 2.11 1.97 1.97 1.75 1.74 1.62 1.49 1.43 1.39 1.34 1.33 1.28 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 1 1 1 1 1 1 1 1 P:y P:x P:y P:x S P:y S S S P:y P:y P:y P:z P:x S S P:z P:y P:z S P:z S S P:z P:y S P:y S S P:x S -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -7.353 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -7.353 -6.581 -5.048 -6.581 -6.581 -9.955 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 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 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.33 0.67 1.00 0.67 1.00 1.00 0.67 1.00 37 44 43 41 156 38 170 162 169 46 211 40 40 42 155 164 37 36 211 167 36 153 168 252 44 154 50 173 158 47 184 C C C C H C H H H C N C C C H H C C N H C H H O C H C H H C H -13.933 2.00 926 A 5.66 4.92 4.70 4.64 3.18 2.77 2.00 1.96 1.67 1.64 1.41 1.39 1.15 1.07 1.06 1.03 1 3 1 1 1 1 3 1 1 1 1 1 1 3 1 1 P:z P:z P:y P:x P:x P:y P:z P:y P:y P:y P:z P:x P:y P:x P:x S -9.955 -7.047 -9.955 -9.955 -9.955 -5.048 -7.047 -5.048 -5.048 -9.955 -9.955 -5.048 -5.048 -7.047 -5.048 -6.581 1.33 1.33 1.33 1.33 1.33 0.67 1.33 0.67 0.67 1.33 1.33 0.67 0.67 1.33 0.67 1.00 252 273 220 238 239 15 274 8 11 268 267 14 17 274 7 93 O Se O O O C Se C C O O C C Se C H -13.923 2.00 927 A 6.76 4.96 3.88 3.48 3.01 2.95 2.79 2.77 2.52 2.31 2.24 2.02 1.77 1.58 1.54 1.49 1.46 1.41 1.37 1.29 1.24 1.20 1.19 1.15 1.15 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 3 1 1 1 P:y P:y P:y P:x P:z P:y S P:x S S P:y P:x S P:x P:y P:z P:x S P:z P:y S S P:z S P:x P:z -5.048 -5.048 -5.048 -5.048 -9.955 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -9.955 -5.048 -7.047 -9.955 -6.581 -5.048 -9.955 -6.581 -6.581 -7.047 -6.581 -5.048 -5.048 0.67 0.67 0.67 0.67 1.33 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.33 0.67 1.33 1.33 1.00 0.67 1.33 1.00 1.00 1.33 1.00 0.67 0.67 15 8 11 14 252 17 93 7 99 103 7 13 100 238 6 273 239 105 6 220 111 98 274 110 2 17 C C C C O C H C H H C C H O C Se O H C O H H Se H C C -13.887 2.00 928 A 5.93 5.06 4.34 4.28 4.09 3.64 3.01 2.35 2.18 2.15 2.03 1.92 1.66 1.32 1.28 1.16 1.05 1 3 1 1 1 1 1 1 1 1 1 1 1 1 3 1 3 P:x P:x P:y P:y P:x P:y P:y P:z P:y P:z P:x P:x P:y P:y D:x2-y2 P:y D:xz -9.955 -7.047 -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 1.33 1.33 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 0.80 267 274 234 268 246 255 227 267 221 255 252 214 213 267 279 240 285 O Se O O O O O O O O O O O O W O W -13.882 2.00 929 A 6.53 5.99 4.58 4.20 3.95 2.27 2.16 2.03 1.95 1.93 1.82 1.75 1.75 1.58 1.54 1.51 1.40 1.28 1.26 1.24 1.22 1.20 1.14 1.08 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 3 1 1 1 P:y P:y P:y P:x P:y S P:y P:x P:y S P:y P:z P:x P:y P:y S S P:y P:y S P:y P:z S S D:x2-y2 S P:x S -9.955 -9.955 -5.048 -5.048 -5.048 -6.581 -9.955 -5.048 -5.048 -6.581 -9.955 -5.048 -5.048 -9.955 -7.353 -6.581 -6.581 -9.955 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -4.382 -6.581 -9.955 -6.581 1.33 1.33 0.67 0.67 0.67 1.00 1.33 0.67 0.67 1.00 1.33 0.67 0.67 1.33 1.00 1.00 1.00 1.33 0.67 1.00 0.67 0.67 1.00 1.00 0.80 1.00 1.33 1.00 221 227 59 63 62 68 234 60 56 204 224 60 4 255 212 66 206 263 3 74 63 4 197 67 277 203 263 65 O O C C C H O C C H O C C O N H H O C H C C H H W H O H -13.877 2.00 930 A 5.83 4.98 2.88 2.76 2.65 2.55 2.38 2.36 1.95 1.57 1.56 1.54 1.44 1.36 1.28 1.25 1.22 1.22 1.13 1.11 1.04 1 1 1 1 1 1 3 1 1 1 1 3 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:x P:y P:x P:y P:y P:x P:x D:x2-y2 S P:y P:x P:z P:y S P:x P:x P:z -9.955 -9.955 -5.048 -9.955 -5.048 -5.048 -7.047 -9.955 -9.955 -9.955 -9.955 -4.382 -6.581 -9.955 -5.048 -9.955 -5.048 -6.581 -9.955 -5.048 -5.048 1.33 1.33 0.67 1.33 0.67 0.67 1.33 1.33 1.33 1.33 1.33 0.80 1.00 1.33 0.67 1.33 0.67 1.00 1.33 0.67 0.67 221 227 59 224 63 62 274 263 268 263 224 277 68 241 60 267 56 204 246 4 60 O O C O C C Se O O O O W H O C O C H O C C -13.863 2.00 931 A 4.87 4.59 3.76 3.42 3.22 2.60 2.54 2.29 2.15 2.06 2.01 2.00 1.90 1.81 1.76 1.73 1.72 1.66 1.27 1.17 1.15 1.06 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 S P:x P:y P:y S P:x S S S P:x S S P:z P:z P:z S S P:z -5.048 -5.048 -5.048 -7.353 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -9.955 -5.048 -5.048 -6.581 -6.581 -9.955 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 1.00 1.33 0.67 0.67 1.00 1.00 1.33 29 32 22 210 136 21 29 32 121 26 141 142 135 35 122 119 228 24 21 120 150 257 C C C N H C C C H C H H H C H H O C C H H O -13.851 2.00 932 A 4.32 4.14 3.66 3.57 3.40 3.37 2.98 2.40 2.35 2.22 2.15 1.96 1.73 1.72 1.65 1.61 1.56 1.44 1.36 1.26 1.24 1.20 1.19 1.12 1.00 1 1 1 1 1 3 1 1 1 1 3 3 3 1 3 1 3 1 3 1 1 1 3 1 1 P:z P:z P:y P:y P:z D:xz P:x P:z P:x P:x D:yz D:xy D:xz P:x D:xz P:x D:z2 P:y D:z2 P:y P:y P:y P:x P:z P:x -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 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -7.047 -9.955 -9.955 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 0.80 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 222 253 249 244 257 289 253 228 214 222 285 280 280 267 276 246 276 262 281 271 272 217 274 249 271 O O O O O W O O O O W W W O W O W O W O O O Se O O -13.833 2.00 933 A 7.13 6.59 6.28 5.16 4.84 4.84 3.56 3.33 3.02 2.50 2.36 2.31 2.13 2.07 2.03 1.98 1.97 1.81 1.69 1.52 1.47 1.42 1.42 1.40 1.37 1.33 1.28 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:x P:x P:z P:z S P:y S P:y P:x S S P:x S S P:y S P:y P:x S S S P:x P:z P:z S P:y S P:x P:y -5.048 -5.048 -5.048 -5.048 -6.581 -7.353 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 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 0.67 0.67 27 30 33 30 138 210 132 27 21 131 143 26 122 120 22 137 24 23 144 145 123 22 22 23 130 21 126 20 33 C C C C H N H C C H H C H H C H C C H H H C C C H C H C C -13.817 2.00 934 A 9.23 7.97 4.72 3.53 3.32 3.31 3.18 3.03 3.02 1.78 1.51 1.51 1.46 1.43 1.36 1.33 1.14 1.14 1.14 1.11 1.05 1 1 1 1 1 1 1 1 1 3 1 1 1 3 1 1 3 1 1 1 3 P:y P:y P:y P:x P:y P:y P:y P:z P:y D:x2-y2 P:y P:y P:y D:x2-y2 P:y P:y D:x2-y2 P:y P:z P:z D:x2-y2 -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 -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 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 0.80 240 213 226 271 271 241 217 217 262 291 227 234 244 275 221 245 287 249 257 245 282 O O O O O O O O O W O O O W O O W O O O W -13.802 2.00 935 A 10.22 9.25 4.93 3.91 3.78 3.48 2.89 2.64 2.53 2.52 2.03 1.79 1.77 1.75 1.53 1.51 1.34 1.19 1.16 1.13 1.08 1.01 1 1 1 1 1 1 3 1 3 1 1 1 1 1 3 1 3 3 1 1 3 1 P:y P:y P:y P:y P:y P:y D:x2-y2 P:z D:x2-y2 P:y P:y P:y P:z P:y D:xy P:x D:x2-y2 D:x2-y2 P:y P:x D:x2-y2 P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33 0.80 1.33 241 226 213 240 272 262 287 245 292 245 233 217 217 249 283 214 275 283 224 233 278 271 O O O O O O W O W O O O O O W O W W O O W O -13.759 2.00 936 A 6.53 6.08 5.64 3.23 2.93 2.43 2.42 2.34 2.26 2.22 2.06 1.89 1.70 1.69 1.64 1.63 1.46 1.43 1.38 1.25 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 P:y S P:x S S P:x P:z P:z S P:z P:z P:x P:x P:y P:x P:y P:z P:z P:y S -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -9.955 -9.955 -5.048 -7.353 -5.048 -5.048 -9.955 -5.048 -5.048 -5.048 -6.581 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.33 1.33 0.67 1.00 0.67 0.67 1.33 0.67 0.67 0.67 1.00 45 42 172 45 166 171 42 37 38 165 257 228 39 211 48 36 272 39 42 44 185 C C H C H H C C C H O O C N C C O C C C H -13.743 2.00 937 A 4.49 4.19 4.16 3.62 3.08 2.03 1.94 1.84 1.84 1.83 1.59 1.42 1.32 1.27 1.19 1.16 1.15 1.11 1.11 1.09 1.08 1.07 1.03 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:z P:y P:z P:y P:x P:y P:z P:y P:y P:y P:y P:x P:x P:y P:y S P:z P:y S P:x -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -7.047 -9.955 -5.048 -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 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 0.67 1.33 1.33 1.33 0.67 1.33 1.33 1.33 0.67 1.00 1.33 1.33 1.00 1.33 246 214 257 228 272 61 233 274 234 58 224 268 255 45 267 263 263 42 208 267 262 172 233 O O O O O C O Se O C O O O C O O O C H O O H O -13.739 2.00 938 A 4.93 4.74 4.08 3.78 3.71 3.35 2.58 2.24 1.76 1.60 1.55 1.22 1.21 1.13 1.05 1.04 1.03 1 1 1 1 1 1 1 1 3 1 1 1 1 3 1 1 1 P:y P:y P:z P:z P:x P:x P:x P:x P:x P:y P:y P:y 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 -7.047 -9.955 -9.955 -9.955 -9.955 -7.047 -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 1.33 244 249 222 253 214 246 253 222 274 234 224 255 267 273 268 257 238 O O O O O O O O Se O O O O Se O O O -13.713 2.00 939 A 12.51 10.68 6.78 4.03 3.11 2.68 2.11 2.08 2.08 2.03 1.96 1.74 1.65 1.47 1.46 1.45 1.32 1.27 1.24 1.22 1.10 1.05 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S S P:y S P:y P:x P:z S P:z S S P:y P:z P:z P:y P:z P:x P:x P:y P:y S S -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -7.353 -6.581 -9.955 -6.581 -6.581 -5.048 -5.048 -9.955 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.33 1.00 1.00 0.67 0.67 1.33 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 61 58 208 202 53 207 52 54 212 201 228 77 191 64 5 257 5 64 53 57 61 54 193 190 C C H H C H C C N H O H H C C O C C C C C C H H -13.617 2.00 940 A 7.26 5.98 5.64 4.51 3.68 3.19 3.11 3.01 2.97 2.29 2.25 2.09 2.06 1.99 1.89 1.82 1.81 1.75 1.64 1.60 1.52 1.50 1.42 1.41 1.34 1.33 1.26 1.22 1.16 1.15 1.14 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 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:x S S P:z S P:y P:x P:x P:z S P:y P:z S S S P:z S S S P:z P:y S S P:y P:z P:x P:z S S S P:y -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 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -7.353 -5.048 -5.048 -5.048 -6.581 -6.581 -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 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 0.67 0.67 0.67 1.00 1.00 1.00 0.67 15 11 13 2 88 100 7 106 8 6 10 19 94 18 17 85 99 104 6 105 84 92 15 2 112 103 209 1 7 11 91 82 114 9 C C C C H H C H C C C C H C C H H H C H H H C C H H N C C C H H H C -13.561 2.00 941 A 8.53 6.85 6.41 5.81 4.15 3.95 3.62 3.56 3.21 3.20 2.69 2.38 2.33 2.13 2.08 1.78 1.60 1.58 1.58 1.47 1.38 1.33 1.26 1.24 1.21 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 1 1 1 1 P:x P:x S S P:y P:z S P:y P:x P:x P:y P:z S S P:x S P:z S P:y P:z P:y P:y P:y P:y S P:x S -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 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -7.353 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 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 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 1.00 28 25 134 128 25 25 127 28 32 31 34 28 133 146 29 141 29 135 35 24 210 26 23 32 142 30 151 C C H H C C H C C C C C H H C H C H C C N C C C H C H -13.557 2.00 942 A 7.81 6.81 5.97 5.31 4.62 3.46 3.27 3.08 3.03 2.83 2.58 2.49 2.39 2.36 2.34 2.32 2.25 2.17 1.80 1.70 1.64 1.49 1.45 1.37 1.31 1.31 1.30 1.19 1 1 1 1 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:y P:x P:z P:y S S S P:z S S S P:y S P:y S P:x S S P:x S S P:y S S P:y -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -7.353 -6.581 -5.048 -6.581 -7.353 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 43 47 46 40 44 50 42 176 161 170 44 168 167 173 211 174 45 175 211 182 169 41 165 162 49 163 171 47 C C C C C C C H H H C H H H N H C H N H H C H H C H H C -13.462 2.00 943 A 13.05 10.01 7.87 5.98 3.96 3.54 3.24 3.19 3.06 2.64 2.15 2.08 2.05 1.63 1.46 1.42 1.26 1.25 1.14 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 P:y P:y S P:z S S S S P:x P:x P:z P:x S P:x P:z S P:y P:y P:z P:x P:z -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -7.353 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 0.67 0.67 1.00 0.67 1.00 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 0.67 0.67 63 4 67 60 199 76 74 206 55 54 59 57 75 212 63 203 62 57 52 56 56 C C H C H H H H C C C C H N C H C C C C C -13.402 2.00 944 A 13.22 10.50 7.19 6.62 5.91 3.75 3.00 2.45 2.41 2.29 1.94 1.76 1.57 1.55 1.36 1.20 1.18 1.17 1.09 1 1 1 1 1 3 1 1 3 1 1 1 1 1 1 3 3 3 4 P:z P:z P:z P:z P:x D:z2 P:z P:z D:z2 P:x P:x P:z P:y P:x P:z D:xy P:z D:xz D:z2 -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 -4.382 -7.047 -4.382 4.723 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 0.80 1.33 0.80 0.00 218 236 237 225 236 277 250 265 279 225 218 266 220 265 256 283 273 279 277 O O O O O W O O W O O O O O O W Se W W -13.385 2.00 945 A 6.55 5.74 5.27 4.71 4.64 4.09 3.58 3.44 3.44 3.21 2.74 2.61 2.48 2.34 2.14 2.13 2.07 1.93 1.85 1.83 1.62 1.60 1.51 1.46 1.41 1.19 1.18 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 P:z P:z P:x S S S S S P:x P:x P:x P:x P:y P:y P:z P:y P:y P:x S P:y S P:y S S P:y P:y S S -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -7.353 -6.581 -6.581 0.67 0.67 0.67 1.00 1.00 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 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 7 17 13 103 111 112 104 91 17 7 209 10 10 19 6 9 7 2 85 1 80 17 86 83 16 209 90 84 C C C H H H H H C C N C C C C C C C H C H C H H C N H H -13.357 2.00 946 A 16.68 9.56 9.52 4.53 4.51 3.44 2.05 1.94 1.73 1.60 1.57 1.48 1.33 1.21 1 1 1 1 1 1 1 1 3 3 3 1 1 3 P:x P:x P:x P:z P:x P:z P:z P:z D:xz D:x2-y2 D:xy P:z P:x D:x2-y2 -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 -4.382 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 0.80 235 219 264 218 251 250 237 236 275 282 278 266 225 287 O O O O O O O O W W W O O W -13.325 2.00 947 A 10.86 7.85 7.21 5.43 5.09 3.76 3.71 3.10 3.03 2.81 1.95 1.93 1.87 1.82 1.66 1.58 1.31 1.27 1.24 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y S P:x P:y S S S S P:z P:x P:z P:x S P:z P:z P:x S P:x P:z -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -7.353 -5.048 -6.581 -5.048 -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 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 33 30 137 30 27 145 125 132 143 26 22 210 21 144 29 24 24 121 23 20 C C H C C H H H H C C N C H C C C H C C -13.292 2.00 948 A 7.21 5.53 4.89 4.86 4.15 2.72 2.59 2.32 2.24 2.00 1.62 1.58 1.52 1.47 1.42 1.38 1.34 1.30 1.28 1.20 1.16 1.07 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 3 1 1 P:z P:z P:x P:z P:z P:x P:x P:x S P:z P:z P:z D:yz P:z P:y P:x S P:y P:y P:x P:x D:z2 S P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -5.048 -6.581 -9.955 -5.048 -9.955 -4.382 -9.955 -5.048 -5.048 -6.581 -5.048 -5.048 -9.955 -9.955 -4.382 -6.581 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 0.67 0.67 1.00 1.33 0.67 1.33 0.80 1.33 0.67 0.67 1.00 0.67 0.67 1.33 1.33 0.80 1.00 1.33 265 250 265 256 266 256 38 36 152 236 39 225 288 218 39 44 175 37 50 236 264 286 160 237 O O O O O O C C H O C O W O C C H C C O O W H O -13.291 2.00 949 A 5.32 4.67 4.61 3.53 3.24 3.14 2.91 2.85 2.76 2.75 2.74 2.48 2.38 2.27 2.09 2.04 1.88 1.86 1.80 1.63 1.60 1.33 1.26 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 P:x P:x S P:z P:z P:y P:z P:y P:x S P:y P:x P:z S P:z P:y S P:x P:y P:z P:z P:x S S P:z P:x P:z -5.048 -5.048 -6.581 -9.955 -5.048 -5.048 -9.955 -5.048 -5.048 -6.581 -5.048 -9.955 -9.955 -6.581 -9.955 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -9.955 -6.581 -6.581 -5.048 -5.048 -5.048 0.67 0.67 1.00 1.33 0.67 0.67 1.33 0.67 0.67 1.00 0.67 1.33 1.33 1.00 1.33 0.67 1.00 0.67 0.67 0.67 0.67 1.33 1.00 1.00 0.67 0.67 0.67 38 36 152 265 39 39 250 37 44 175 50 265 256 160 266 47 170 47 36 47 37 256 159 184 38 37 44 C C H O C C O C C H C O O H O C H C C C C O H H C C C -13.239 2.00 950 A 14.39 9.41 8.33 8.13 6.26 4.84 3.82 2.10 1.90 1.28 1.27 1.21 1.01 1 1 1 1 1 1 1 1 3 1 1 3 3 P:x P:x P:z P:x P:x P:z P:z P:z D:xz P:x P:x D:xz D:xz -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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 264 235 250 251 219 266 218 237 284 250 266 275 291 O O O O O O O O W O O W W -13.153 2.00 951 A 6.03 5.83 5.77 5.43 5.22 3.33 3.18 2.63 2.58 2.38 2.25 2.08 2.07 2.01 1.96 1.96 1.78 1.77 1.77 1.64 1.60 1.60 1.59 1.44 1.42 1.32 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y S P:y P:z P:z S P:z P:y S P:y P:y P:z S P:x P:y S S S P:x S P:x P:y P:y P:y -5.048 -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 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 0.67 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 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 12 17 1 7 110 14 6 17 108 7 11 112 9 16 8 93 14 15 99 90 86 13 104 16 8 1 2 C C C C H C C C H C C H C C C H C C H H H C H C C C C -13.062 2.00 952 A 8.49 6.03 5.82 5.34 4.12 3.78 3.72 3.39 3.23 3.17 2.59 2.44 2.19 2.16 2.01 1.93 1.90 1.85 1.66 1.62 1.57 1.49 1.36 1.28 1.18 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 P:z P:z S P:x P:x P:x P:y P:z P:x S P:x P:y S S S P:x P:x P:z P:x S S S S S S P:y P:y -5.048 -5.048 -6.581 -5.048 -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 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 52 53 188 4 63 54 62 54 55 75 57 3 66 68 192 58 212 56 59 199 71 190 198 76 196 55 53 C C H C C C C C C H C C H H H C N C C H H H H H H C C -13.021 2.00 953 A 6.67 6.63 5.13 3.86 3.75 3.71 3.32 3.27 3.02 2.95 2.55 2.43 2.43 2.40 2.30 2.03 2.01 1.85 1.82 1.61 1.60 1.33 1.29 1.24 1.13 1.09 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 P:y P:z P:y P:z P:z S P:y S S S S S P:y P:x P:y S P:z S P:x S P:z P:y S S P:y S P:x P:x -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -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 -7.353 -6.581 -5.048 -5.048 0.67 0.67 0.67 0.67 0.67 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 1.00 1.00 0.67 0.67 36 47 37 50 41 154 39 163 175 152 156 176 46 38 43 183 42 160 45 165 48 38 159 167 211 177 37 36 C C C C C H C H H H H H C C C H C H C H C C H H N H C C -12.985 2.00 954 A 4.10 1.97 1.97 1.83 1.77 1.54 1.51 1.49 1.45 1.40 1.39 1.28 1.23 1.21 1.21 1.16 1.13 1.11 1.10 1.10 1.06 1.06 1.04 1.04 1.04 1.04 1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 3 1 1 3 1 1 1 1 1 1 P:y P:z P:y S P:x P:y P:y P:y P:y P:y P:z P:z P:y D:yz P:x P:y P:z P:z D:yz P:z P:y D:xy P:y P:y S P:y P:y P:z -5.048 -9.955 -5.048 -6.581 -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 -5.048 -4.382 -9.955 -9.955 -4.382 -5.048 -5.048 -6.581 -9.955 -9.955 -5.048 0.67 1.33 0.67 1.00 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 0.67 0.80 1.33 1.33 0.80 0.67 0.67 1.00 1.33 1.33 0.67 10 253 19 83 222 264 236 13 265 218 224 234 225 277 262 235 246 9 279 221 250 287 17 7 80 256 237 16 C O C H O O O C O O O O O W O O O C W O O W C C H O O C -12.968 2.00 955 A 6.67 3.40 2.59 2.33 2.31 2.18 1.82 1.82 1.72 1.69 1.54 1.50 1.44 1.29 1.27 1.22 1.14 1.13 1.12 1.11 1.09 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 P:y P:y S P:y P:y P:y S P:z P:z P:y P:y S P:z P:y S S P:z P:z S P:x P:y P:x P:x -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 -9.955 -6.581 -6.581 -9.955 -5.048 -6.581 -5.048 -9.955 -9.955 -9.955 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 1.33 1.00 1.00 1.33 0.67 1.00 0.67 1.33 1.33 1.33 10 19 83 17 13 7 80 9 16 14 2 81 6 218 110 89 220 1 111 19 236 268 222 C C H C C C H C C C C H C O H H O C H C O O O -12.946 2.00 956 A 6.88 4.76 2.03 1.98 1.92 1.89 1.88 1.87 1.76 1.56 1.46 1.45 1.41 1.22 1.13 1.12 1.02 1 1 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:y P:y P:x P:z P:y P:z P:z P:y P:y P:z S P:y P:x P:z -9.955 -9.955 -7.047 -7.047 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -5.048 -5.048 -6.581 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 0.67 0.67 1.00 1.33 1.33 1.33 220 268 273 274 267 238 33 238 267 219 239 10 30 144 252 266 268 O O Se Se O O C O O O O C C H O O O -12.932 2.00 957 A 6.09 3.93 3.19 2.85 2.35 2.30 2.27 2.11 2.10 2.00 1.98 1.97 1.94 1.92 1.91 1.76 1.66 1.61 1.56 1.42 1.36 1.36 1.35 1.18 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:z P:z S P:y P:z P:z P:z S P:y P:x P:y P:x S S S S P:x P:z P:x P:z S P:y P:x P:z P:y -5.048 -5.048 -6.581 -5.048 -9.955 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -9.955 -5.048 -5.048 0.67 0.67 1.00 0.67 1.33 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 0.67 1.00 0.67 1.33 0.67 0.67 33 30 144 23 220 27 26 138 29 35 24 21 120 145 149 124 20 22 32 32 116 21 268 25 35 C C H C O C C H C C C C H H H H C C C C H C O C C -12.859 2.00 958 A 5.09 4.26 4.20 4.00 3.75 3.67 3.24 3.10 2.51 2.45 2.42 2.23 2.10 2.03 1.95 1.91 1.86 1.82 1.80 1.76 1.73 1.57 1.50 1.45 1.43 1.29 1.26 1.15 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 P:y S P:z P:y P:x S P:y P:y P:x S P:y P:y P:y S P:x P:x S P:y P:z P:z P:x S P:y P:x S P:z S S S S -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -7.353 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 4 76 61 60 4 195 63 55 60 189 52 64 53 74 64 57 70 5 63 212 63 75 57 5 208 55 191 77 207 79 C H C C C H C C C H C C C H C C H C C N C H C C H C H H H H -12.847 2.00 959 A 5.97 5.84 5.26 4.61 4.43 3.88 3.58 3.19 3.13 2.88 2.64 2.60 2.48 2.07 1.77 1.76 1.71 1.69 1.66 1.54 1.52 1.50 1.49 1.47 1.33 1.28 1.14 1.06 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S P:y P:z S P:y P:z P:x P:z S S P:x P:y P:x P:x P:x P:x S P:z P:z S P:x S P:z S P:z P:x S P:y -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -7.353 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -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 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 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 36 153 159 39 39 160 50 37 36 211 175 155 37 47 42 47 38 45 184 48 51 152 39 154 40 177 47 44 182 48 C H H C C H C C C N H H C C C C C C H C C H C H C H C C H C -12.824 2.00 960 A 5.29 4.73 3.12 2.76 2.69 2.63 2.61 2.39 2.38 2.34 2.19 1.93 1.89 1.74 1.67 1.62 1.58 1.48 1.38 1.37 1.36 1.32 1.22 1.21 1.13 1.13 1.06 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 P:y P:y P:x P:z S S S P:y P:z S S S P:x P:x P:x S P:x P:y P:z S P:y P:z S P:x P:z S P:z P:y P:x -5.048 -5.048 -5.048 -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 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 0.67 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 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 16 9 6 8 92 110 108 17 19 94 107 102 15 10 14 84 12 1 10 81 7 18 82 11 13 106 11 12 13 C C C C H H H C C H H H C C C H C C C H C C H C C H C C C -12.803 2.00 961 A 5.30 3.85 3.69 3.52 3.30 3.20 3.04 2.91 1.70 1.52 1.48 1.38 1.34 1.28 1.23 1.23 1.14 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y P:x P:y S P:x P:y S S S S P:z P:y P:x P:y S -5.048 -9.955 -9.955 -9.955 -9.955 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -9.955 -6.581 0.67 1.33 1.33 1.33 1.33 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.33 1.00 64 227 246 221 214 55 69 5 52 196 78 190 198 56 53 61 241 195 C O O O O C H C C H H H H C C C O H -12.789 2.00 962 A 5.41 4.28 4.01 3.71 3.57 3.50 1.90 1.87 1.58 1.49 1.30 1.27 1.23 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:z P:z P:y P:x P:x P:z P:z 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 -5.048 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 241 226 213 228 257 240 222 253 222 253 64 228 257 O O O O O O O O O O C O O -12.784 2.00 963 A 4.34 4.34 4.11 4.10 4.08 2.71 2.57 2.31 2.14 2.10 1.66 1.40 1.19 1.12 1.07 1.06 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 P:x P:y P:x P:x P:y P:y P:y S P:y P:x P:z P:z D:x2-y2 P:y P:z P:y P:x S -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -6.581 -5.048 -5.048 -9.955 -9.955 -4.382 -5.048 -5.048 -9.955 -9.955 -6.581 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.00 0.67 0.67 1.33 1.33 0.80 0.67 0.67 1.33 1.33 1.00 246 227 214 64 221 213 240 69 55 5 222 253 276 52 56 250 253 198 O O O C O O O H C C O O W C C O O H -12.720 2.00 964 A 3.32 3.24 3.17 3.06 2.92 2.81 2.74 2.58 2.48 2.40 2.14 2.03 1.97 1.87 1.81 1.64 1.63 1.53 1.53 1.43 1.32 1.25 1.18 1.18 1.17 1.16 1.13 1.00 1 1 1 1 1 1 1 1 1 1 3 1 1 3 1 1 1 3 1 1 1 1 1 3 1 1 3 1 P:x P:z P:y P:z P:y P:y P:y P:x P:z P:y D:z2 P:y P:y D:xz P:z P:z P:z D:yz P:z P:y P:x P:y P:y D:x2-y2 P:y P:y D:z2 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 -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 -4.382 -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 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 0.80 1.33 246 228 241 257 226 213 240 214 222 221 281 227 236 289 227 253 221 279 234 245 253 265 249 288 217 244 276 218 O O O O O O O O O O W O O W O O O W O O O O O W O O W O -12.685 2.00 965 A 5.16 4.76 4.09 3.82 3.07 3.01 2.96 2.94 2.49 2.45 2.36 2.36 2.25 2.01 1.85 1.71 1.69 1.67 1.64 1.61 1.51 1.36 1.32 1.30 1.26 1.20 1.19 1.18 1.18 1.16 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 P:y S P:z P:z S P:y P:y P:z P:x P:y P:x P:y S P:z S S P:y S P:z P:x P:z P:y P:x P:y S S P:y P:x S S S P:z -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -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 -6.581 -7.353 -5.048 -6.581 -6.581 -6.581 -5.048 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 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 1.00 1.00 0.67 1.00 1.00 1.00 0.67 33 145 30 33 129 34 27 27 30 26 24 32 143 28 144 146 35 150 31 210 26 23 31 28 134 140 210 28 117 141 131 20 C H C C H C C C C C C C H C H H C H C N C C C C H H N C H H H C -12.674 2.00 966 A 6.78 4.71 3.75 2.95 2.88 2.61 2.57 1.93 1.63 1.45 1.44 1.42 1.42 1.37 1.36 1.35 1.23 1.20 1.19 1.18 1.15 1.15 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 P:z S P:z P:x P:z S P:z P:x P:z P:x P:x P:z S P:z P:y P:x S P:x P:z S S S S -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -9.955 -5.048 -6.581 -9.955 -9.955 -5.048 -6.581 -9.955 -5.048 -6.581 -6.581 -6.581 -6.581 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.33 0.67 1.00 1.33 1.33 0.67 1.00 1.33 0.67 1.00 1.00 1.00 1.00 52 188 53 64 57 200 54 5 59 4 257 56 76 246 228 3 70 253 4 79 189 72 201 C H C C C H C C C C O C H O O C H O C H H H H -12.665 2.00 967 A 3.37 3.22 2.87 2.82 2.55 2.27 2.22 1.96 1.96 1.78 1.67 1.66 1.66 1.46 1.35 1.31 1.21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 P:y P:y P:y P:y P:y P:x P:z P:x P:x P:y P:z P:z P:x S P:y P:z D:xz -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 -6.581 -9.955 -9.955 -4.382 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 1.00 1.33 1.33 0.80 244 234 255 249 224 271 16 263 253 217 222 9 228 108 263 214 281 O O O O O O C O O O O C O H O O W -12.643 2.00 968 A 3.30 2.94 2.91 2.58 2.26 2.22 2.14 1.86 1.72 1.69 1.55 1.51 1.49 1.42 1.38 1.35 1.28 1.23 1.21 1.15 1.10 1.06 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 3 1 1 1 3 3 3 P:y P:z P:y P:y P:y P:y P:y P:y P:z P:y P:x P:y P:x P:x D:x2-y2 P:y P:y D:xy P:z P:z P:y D:x2-y2 D:xy 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 -4.382 -9.955 -9.955 -4.382 -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 0.80 1.33 1.33 0.80 1.33 1.33 1.33 0.80 0.80 0.80 234 217 224 255 271 263 264 249 255 244 263 219 241 213 283 262 233 287 245 263 272 289 275 291 O O O O O O O O O O O O O O W O O W O O O W W W -12.640 2.00 969 A 3.00 3.00 2.94 2.86 2.70 2.65 2.29 2.01 1.96 1.89 1.88 1.78 1.74 1.70 1.69 1.57 1.50 1.44 1.33 1.32 1.29 1.28 1.25 1.25 1.22 1.11 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 1 1 3 1 1 1 1 3 3 1 P:y P:y P:y P:y P:y P:x P:z P:y P:y P:y P:z P:y P:x P:y P:y P:y P:y P:x P:y P:y P:z D:xz P:z P:y P:x P:y D:x2-y2 D:yz P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -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 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 0.80 1.33 245 226 241 272 217 214 257 262 240 221 253 244 233 213 227 233 249 271 218 263 228 280 221 265 257 225 277 277 271 O O O O O O O O O O O O O O O O O O O O O W O O O O W W O -12.623 2.00 970 A 2.46 2.45 1.84 1.74 1.67 1.60 1.35 1.35 1.27 1.23 1.22 1.21 1.20 1.13 1.12 1.11 1.10 1.08 1.08 1.07 1.07 1.03 1 1 1 1 1 1 1 1 1 3 3 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:x P:z P:x P:z P:y P:x D:x2-y2 D:xz S P:z P:z P:z P:y P:x P:z S P:x P:z P:x -5.048 -9.955 -9.955 -9.955 -5.048 -5.048 -9.955 -9.955 -9.955 -4.382 -4.382 -6.581 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -5.048 0.67 1.33 1.33 1.33 0.67 0.67 1.33 1.33 1.33 0.80 0.80 1.00 1.33 1.33 0.67 1.33 1.33 1.33 1.00 1.33 1.33 0.67 31 214 228 222 34 64 249 235 272 280 281 139 246 255 52 246 249 234 147 257 253 5 C O O O C C O O O W W H O O C O O O H O O C -12.616 2.00 971 A 7.83 5.13 3.63 3.22 2.81 2.30 2.04 1.98 1.86 1.70 1.65 1.52 1.47 1.44 1.41 1.39 1.30 1.25 1.23 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 P:z P:z S S P:x S P:x P:y P:z S P:z P:x S S P:x S S P:z P:y S P:x -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 -6.581 -5.048 -6.581 -6.581 -5.048 -9.955 -6.581 -5.048 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 1.00 0.67 1.00 1.00 0.67 1.33 1.00 0.67 31 34 139 147 35 148 32 23 25 124 28 26 140 130 31 117 151 20 233 149 34 C C H H C H C C C H C C H H C H H C O H C -12.608 2.00 972 A 5.50 3.79 3.28 2.77 2.60 2.31 2.25 1.92 1.80 1.74 1.70 1.67 1.62 1.58 1.50 1.42 1.33 1.28 1.24 1.22 1.16 1.06 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S P:z P:y P:x S P:z P:z P:z S P:y P:x S P:x S S S P:x P:z S S P:z S -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 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 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 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 16 9 108 8 10 15 109 11 1 19 82 19 18 101 12 94 83 113 6 15 89 87 12 80 C C H C C C H C C C H C C H C H H H C C H H C H -12.584 2.00 973 A 4.36 2.94 2.93 2.56 2.16 2.12 1.77 1.71 1.63 1.59 1.56 1.54 1.44 1.40 1.35 1.31 1.28 1.27 1.22 1.19 1.09 1.09 1.06 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 1 1 1 P:z P:z S P:z P:y S S P:x S P:z P:y P:z P:z S P:x P:x P:x P:x P:z P:x P:x P:x S P:y P:z S -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -9.955 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -9.955 -5.048 -5.048 -5.048 -9.955 -6.581 -5.048 -9.955 -6.581 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.33 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.33 0.67 0.67 0.67 1.33 1.00 0.67 1.33 1.00 48 50 177 47 44 183 176 232 162 51 47 41 36 184 45 41 37 244 40 48 40 271 163 46 245 186 C C H C C H H O H C C C C H C C C O C C C O H C O H -12.536 2.00 974 A 4.07 2.48 2.26 2.20 2.11 1.89 1.87 1.69 1.67 1.67 1.56 1.35 1.32 1.29 1.26 1.21 1.17 1.15 1.13 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 P:z P:x S P:x P:z S P:x P:z P:x P:x P:z P:x P:x P:z P:z S P:x D:z2 P:z P:y -5.048 -9.955 -6.581 -5.048 -9.955 -6.581 -9.955 -9.955 -9.955 -5.048 -5.048 -9.955 -5.048 -5.048 -5.048 -6.581 -5.048 -4.382 -9.955 -5.048 0.67 1.33 1.00 0.67 1.33 1.00 1.33 1.33 1.33 0.67 0.67 1.33 0.67 0.67 0.67 1.00 0.67 0.80 1.33 0.67 48 220 177 48 245 178 232 217 234 51 45 239 44 51 42 187 50 283 272 47 C O H C O H O O O C C O C C C H C W O C -12.519 2.00 975 A 3.05 2.40 2.16 1.86 1.75 1.66 1.53 1.52 1.46 1.34 1.32 1.28 1.18 1.12 1.12 1.09 1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 P:x P:x P:x P:z P:z P:y P:z P:z P:y P:z P:y P:x D:x2-y2 P:x 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 -5.048 -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 0.67 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 262 223 233 233 262 264 238 224 272 20 245 238 277 263 239 271 217 271 O O O O O O O O O C O O W O O O O O -12.504 2.00 976 A 9.52 7.16 5.70 4.36 3.81 3.05 2.80 2.58 2.47 2.36 1.99 1.86 1.76 1.72 1.50 1.36 1.32 1.27 1.17 1.09 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:x P:z P:x P:z P:z S S S P:x P:y S S P:z P:x P:z P:z P:z P:x P:x -5.048 -6.581 -5.048 -5.048 -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 0.67 1.00 0.67 0.67 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 3 72 59 62 62 56 57 200 73 65 53 52 197 190 212 55 54 3 55 54 52 C H C C C C C H H H C C H H N C C C C C C -12.474 2.00 977 A 6.06 5.21 3.40 3.14 3.01 2.77 2.66 2.36 2.19 2.15 1.54 1.48 1.36 1.33 1.26 1.13 1.11 1.10 1.09 1.02 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:z P:z P:y S P:z P:x P:z P:y P:y S S S P:x P:z P:y P:y S -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 0.67 1.00 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 0.67 0.67 0.67 0.67 1.00 35 149 20 32 31 29 117 34 23 26 22 32 141 147 148 35 21 24 21 123 C H C C C C H C C C C C H H H C C C C H -12.469 2.00 978 A 2.43 1.60 1.49 1.43 1.38 1.38 1.32 1.30 1.26 1.22 1.21 1.09 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z S P:x P:x P:z P:y S P:y S P:y S P:x -5.048 -9.955 -5.048 -6.581 -5.048 -5.048 -5.048 -9.955 -6.581 -5.048 -6.581 -5.048 -6.581 -9.955 0.67 1.33 0.67 1.00 0.67 0.67 0.67 1.33 1.00 0.67 1.00 0.67 1.00 1.33 41 232 50 164 51 48 45 227 178 35 149 48 165 271 C O C H C C C O H C H C H O -12.446 2.00 979 A 5.84 4.04 3.22 2.77 2.47 1.90 1.88 1.82 1.48 1.45 1.24 1.14 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y S S S P:y P:y S S P:x S P:x -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -9.955 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.33 56 3 62 197 73 198 52 55 189 71 4 65 255 C C C H H H C C H H C H O -12.438 2.00 980 A 2.81 2.38 2.03 1.86 1.84 1.82 1.76 1.71 1.25 1.24 1.20 1.14 1.14 1.11 1.10 1.07 1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:z S P:z P:y P:x P:x P:z S P:z P:x S P:y P:y P:z P:y P:x -9.955 -6.581 -5.048 -6.581 -5.048 -9.955 -5.048 -5.048 -9.955 -6.581 -5.048 -9.955 -6.581 -9.955 -5.048 -5.048 -9.955 -5.048 1.33 1.00 0.67 1.00 0.67 1.33 0.67 0.67 1.33 1.00 0.67 1.33 1.00 1.33 0.67 0.67 1.33 0.67 223 118 20 123 21 234 23 20 238 119 23 238 126 220 24 24 224 21 O H C H C O C C O H C O H O C C O C -12.430 2.00 981 A 3.02 2.39 2.16 2.06 2.00 1.95 1.83 1.61 1.58 1.49 1.41 1.34 1.32 1.24 1.18 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 P:y P:y S P:y P:y P:y P:y P:x S P:z S P:y P:x S P:y S S P:y P:y P:y S -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 -6.581 -6.581 -5.048 -9.955 -5.048 -6.581 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 1.00 1.00 0.67 1.33 0.67 1.00 56 3 111 1 17 14 62 17 197 16 90 2 7 73 52 89 107 55 247 7 110 C C H C C C C C H C H C C H C H H C O C H -12.396 2.00 982 A 2.35 2.34 1.80 1.77 1.69 1.56 1.45 1.31 1.24 1.21 1.19 1.18 1.17 1.00 1 1 1 1 1 1 1 3 1 1 1 3 1 3 P:z P:x P:x P:z P:x P:x P:y D:xy P:y P:z P:z D:xy P:y D:yz -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -5.048 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 0.67 0.80 268 255 224 226 252 221 238 277 249 233 262 280 1 287 O O O O O O O W O O O W C W -12.382 2.00 983 A 2.91 2.29 2.13 1.92 1.51 1.25 1.24 1.22 1.20 1.18 1.17 1.17 1.15 1.09 1.09 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z S P:x P:y P:y S P:x P:x S P:z P:z P:z P:z -5.048 -9.955 -9.955 -5.048 -6.581 -9.955 -9.955 -5.048 -6.581 -9.955 -5.048 -6.581 -9.955 -5.048 -9.955 -9.955 0.67 1.33 1.33 0.67 1.00 1.33 1.33 0.67 1.00 1.33 0.67 1.00 1.33 0.67 1.33 1.33 20 239 267 21 117 263 268 24 118 227 26 126 244 22 238 271 C O O C H O O C H O C H O C O O -12.368 2.00 984 A 3.29 3.25 3.20 2.90 2.76 2.75 2.12 1.71 1.59 1.59 1.55 1.33 1.31 1.31 1.30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:z S P:z S P:x S P:z P:y S P:x S P:x -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -9.955 -5.048 -6.581 -7.353 -6.581 -5.048 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.33 0.67 1.00 1.00 1.00 0.67 16 15 18 1 113 11 87 8 107 268 9 89 209 109 2 C C C C H C H C H O C H N H C -12.360 2.00 985 A 2.77 2.67 2.37 2.36 1.63 1.59 1.56 1.39 1.21 1.17 1.12 1.11 1.07 1.04 1.02 1.02 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 P:x P:x S P:z P:x P:x P:z P:z S P:x P:z P:x P:x P:x P:y P:z D:xz P:x -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -9.955 -9.955 -6.581 -5.048 -9.955 -9.955 -5.048 -9.955 -5.048 -9.955 -4.382 -7.353 0.67 0.67 1.00 0.67 0.67 0.67 1.33 1.33 1.00 0.67 1.33 1.33 0.67 1.33 0.67 1.33 0.80 1.00 18 15 113 11 7 8 268 267 92 17 271 228 6 234 16 238 291 209 C C H C C C O O H C O O C O C O W N -12.340 2.00 986 A 4.15 2.80 2.49 2.48 2.35 2.20 2.09 1.71 1.62 1.46 1.44 1.42 1.30 1.22 1.22 1.19 1.11 1.08 1.08 1.08 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z S S S P:x P:x P:x P:x P:z P:x P:z P:x S P:x P:x S S P:z P:x -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -9.955 -5.048 -9.955 -5.048 -9.955 -5.048 -9.955 -6.581 -9.955 -5.048 -6.581 -6.581 -5.048 -5.048 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.33 0.67 1.33 0.67 1.33 0.67 1.33 1.00 1.33 0.67 1.00 1.00 0.67 0.67 26 24 20 117 126 151 32 220 35 238 21 218 22 239 143 223 40 129 130 33 43 C C C H H H C O C O C O C O H O C H H C C -12.331 2.00 987 A 2.95 2.69 2.52 1.74 1.59 1.57 1.54 1.47 1.45 1.45 1.36 1.35 1.24 1.13 1.12 1.11 1.06 1.03 1.02 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 3 1 P:x P:x P:x P:y D:xy P:x P:x P:x P:x P:y P:x P:x P:x P:y P:y P:y P:x D:x2-y2 P:z -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 -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 1.33 0.80 1.33 252 267 268 224 277 264 250 254 214 262 261 265 221 221 223 272 224 286 239 O O O O W O O O O O O O O O O O O W O -12.294 2.00 988 A 3.19 3.03 2.36 2.05 1.59 1.45 1.32 1.11 1.06 1.03 1.03 1 1 1 1 3 1 1 1 1 1 1 P:y S P:y P:y D:z2 P:y P:x P:x P:y P:y P:y -5.048 -6.581 -5.048 -5.048 -4.382 -9.955 -9.955 -5.048 -5.048 -7.353 -9.955 0.67 1.00 0.67 0.67 0.80 1.33 1.33 0.67 0.67 1.00 1.33 4 74 57 60 280 228 228 20 3 212 229 C H C C W O O C C N O -12.283 2.00 989 A 1.99 1.91 1.85 1.20 1.19 1.18 1.13 1.12 1.10 1.10 1.09 1.09 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x S S P:z P:x P:y S P:y P:z P:z P:z -5.048 -5.048 -5.048 -6.581 -6.581 -9.955 -5.048 -5.048 -6.581 -9.955 -9.955 -9.955 -9.955 0.67 0.67 0.67 1.00 1.00 1.33 0.67 0.67 1.00 1.33 1.33 1.33 1.33 20 23 26 118 123 241 35 4 74 267 220 219 243 C C C H H O C C H O O O O -12.258 2.00 990 A 2.12 1.84 1.72 1.59 1.52 1.45 1.31 1.23 1.13 1.12 1.02 1 1 1 1 1 1 1 1 1 1 1 P:z P:y S P:y P:z S P:x P:z P:y S P:z -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -9.955 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.33 19 47 184 50 10 82 2 13 44 81 268 C C H C C H C C C H O -12.249 2.00 991 A 3.03 2.92 2.59 2.49 2.13 2.03 2.00 1.91 1.82 1.65 1.58 1.47 1.46 1.44 1.43 1.41 1.31 1.30 1.24 1.10 1.09 1.09 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 P:z P:y S P:y P:x S P:z P:y P:y P:z S S P:z S P:x P:z P:y P:z P:x S S S S P:z -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 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 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 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 19 47 184 50 2 82 10 40 44 13 81 88 38 161 15 41 46 36 50 183 113 157 153 8 C C H C C H C C C C H H C H C C C C C H H H H C -12.238 2.00 992 A 7.01 6.72 6.21 5.06 4.46 4.13 3.48 3.06 2.49 2.33 2.17 2.10 2.05 1.98 1.73 1.64 1.61 1.57 1.13 1.10 1.10 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:x P:x P:z S P:z P:y P:x P:z P:y P:y S P:z S P:x S P:x P:y S P:x P:z P:x P:z -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 5.519 -5.048 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.00 0.67 43 40 49 180 46 38 37 43 36 46 154 37 173 36 158 46 40 161 39 36 40 38 C C C H C C C C C C H C H C H C C H C C C C -12.216 2.00 993 A 1.81 1.78 1.72 1.68 1.58 1.43 1.39 1.20 1.20 1.20 1.19 1.18 1.13 1.13 1.12 1.06 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 3 1 1 P:z P:z P:y P:y P:x S S P:z S P:y P:x D:x2-y2 P:y P:z S D:xy P:x P:z -5.048 -9.955 -5.048 -5.048 -5.048 -6.581 -6.581 -9.955 -6.581 -9.955 -9.955 -4.382 -5.048 -5.048 -6.581 -4.382 -5.048 -9.955 0.67 1.33 0.67 0.67 0.67 1.00 1.00 1.33 1.00 1.33 1.33 0.80 0.67 0.67 1.00 0.80 0.67 1.33 19 246 18 11 6 92 82 252 111 235 240 285 8 10 114 282 17 268 C O C C C H H O H O O W C C H W C O -12.185 2.00 994 A 2.20 1.93 1.63 1.56 1.54 1.40 1.32 1.32 1.32 1.31 1.29 1.27 1.22 1.20 1.18 1.12 1.12 1.11 1.09 1.08 1.08 1.08 1.06 1.00 1.00 1 1 1 3 1 3 1 1 1 1 3 1 1 1 1 1 3 3 3 1 1 1 1 1 1 P:z P:z P:z D:yz P:x D:yz P:z P:y P:x P:z D:z2 P:x P:y P:x P:z P:y D:xz D:x2-y2 D:xz P:z P:z P:z P:z P:x P:z -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 -4.382 -4.382 -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 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 225 213 241 292 253 284 238 252 257 272 282 213 250 237 227 218 277 290 279 216 237 221 220 218 249 O O O W O W O O O O W O O O O O W W W O O O O O O -12.173 2.00 995 A 5.04 4.44 3.99 3.99 3.67 3.38 3.27 2.88 2.76 2.60 2.44 1.72 1.68 1.56 1.28 1.21 1.08 1.04 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 S S S S S P:x P:z P:x S S P:z P:z P:x S -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 18 11 6 8 92 115 94 88 106 2 8 17 93 114 18 11 14 111 C C C C H H H H H C C C H H C C C H -12.129 2.00 996 A 1.92 1.49 1.47 1.37 1.29 1.26 1.21 1.20 1.18 1.16 1.12 1.07 1.01 1 3 3 1 1 1 3 3 1 1 1 1 3 P:y D:x2-y2 D:x2-y2 P:y P:y P:y D:xy D:x2-y2 S P:z P:y P:x D:z2 -9.955 -4.382 -4.382 -9.955 -9.955 -5.048 -4.382 -4.382 -6.581 -5.048 -7.353 -9.955 -4.382 1.33 0.80 0.80 1.33 1.33 0.67 0.80 0.80 1.00 0.67 1.00 1.33 0.80 214 285 281 257 246 4 276 276 74 19 212 215 289 O W W O O C W W H C N O W -12.116 2.00 997 A 7.99 7.49 4.48 4.17 3.53 3.31 2.84 2.63 2.63 2.61 2.15 2.14 1.99 1.96 1.77 1.69 1.66 1.63 1.51 1.50 1.27 1.26 1.22 1.09 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S P:z S S P:y P:y P:z S S P:z P:z P:z S S P:x P:x S P:y P:y P:x S S P:y -5.048 -5.048 -6.581 -5.048 -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 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 0.67 0.67 1.00 0.67 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 1.00 0.67 0.67 0.67 1.00 1.00 0.67 5 64 77 58 79 202 61 3 63 193 200 57 61 4 189 71 54 52 70 62 52 55 204 208 59 C C H C H H C C C H H C C C H H C C H C C C H H C -12.070 2.00 998 A 4.47 4.15 2.59 2.22 1.94 1.72 1.61 1.43 1.38 1.37 1.35 1.35 1.34 1.19 1.16 1.14 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:y P:y S P:z P:y S P:z P:y P:y S P:x P:x P:y P:x P:x -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -7.353 -5.048 -6.581 -9.955 -9.955 -5.048 -5.048 -5.048 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.33 1.33 0.67 0.67 0.67 33 143 24 27 148 34 31 127 25 210 25 126 266 218 26 28 33 C H C C H C C H C N C H O O C C C -12.048 2.00 999 A 2.32 1.80 1.56 1.52 1.34 1.27 1.25 1.17 1.15 1.14 1.14 1.13 1.12 1.06 1 1 1 1 1 1 1 3 1 1 1 1 1 1 P:y P:z S P:x P:z P:x P:x D:x2-y2 P:x P:y P:x P:z P:z P:y -5.048 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -5.048 -9.955 -9.955 -9.955 -5.048 0.67 1.33 1.00 1.33 1.33 1.33 1.33 0.80 1.33 0.67 1.33 1.33 1.33 0.67 33 219 143 244 235 218 233 280 237 27 236 264 232 24 C O H O O O O W O C O O O C -12.009 2.00 1000 A 3.89 2.62 2.61 2.41 2.27 2.25 2.05 1.92 1.63 1.50 1.34 1.20 1.18 1.16 1.10 1.10 1.09 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 P:y P:y S P:x P:y S P:x P:y P:y P:x P:y P:y P:y P:x P:y S P:y S P:x S -5.048 -5.048 -6.581 -9.955 -5.048 -6.581 -5.048 -7.353 -5.048 -5.048 -9.955 -5.048 -5.048 -5.048 -9.955 -6.581 -5.048 -6.581 -9.955 -6.581 0.67 0.67 1.00 1.33 0.67 1.00 0.67 1.00 0.67 0.67 1.33 0.67 0.67 0.67 1.33 1.00 0.67 1.00 1.33 1.00 40 46 161 232 49 182 42 211 45 50 265 50 47 41 217 166 41 179 272 173 C C H O C H C N C C O C C C O H C H O H -12.005 2.00 1001 A 2.84 2.83 2.59 2.08 2.03 2.01 1.96 1.50 1.42 1.41 1.40 1.39 1.39 1.37 1.31 1.27 1.24 1.23 1.22 1.18 1.10 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 P:z P:z P:y S P:y P:x S P:z P:y S P:z P:x P:y P:x P:y P:y S P:y S P:z P:y S S -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -9.955 -5.048 -6.581 -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 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.33 0.67 1.00 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 14 17 8 112 12 9 97 235 18 80 10 16 19 1 6 11 107 2 93 6 16 96 111 C C C H C C H O C H C C C C C C H C H C C H H -11.970 2.00 1002 A 2.60 2.52 1.86 1.81 1.81 1.78 1.72 1.70 1.68 1.55 1.53 1.51 1.26 1.24 1.20 1.15 1.09 1.05 1.04 1.00 1.00 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 1 P:y P:y P:y P:y D:yz P:y P:y S P:z P:z P:x P:x P:y P:z P:y P:z S P:z D:yz D:xz P:z -5.048 -5.048 -5.048 -9.955 -4.382 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -4.382 -4.382 -9.955 0.67 0.67 0.67 1.33 0.80 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 0.80 0.80 1.33 40 46 49 228 281 222 245 161 255 263 229 236 266 234 217 230 173 233 283 280 224 C C C O W O O H O O O O O O O O H O W W O -11.963 2.00 1003 A 1.61 1.45 1.34 1.26 1.25 1.24 1.17 1.12 1.09 1 1 3 1 1 1 1 1 1 P:x P:x D:yz P:z P:y P:x P:y P:y P:y -9.955 -9.955 -4.382 -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 1.33 1.33 249 262 289 235 235 250 257 214 271 O O W O O O O O O -11.941 2.00 1004 A 2.83 2.69 2.33 1.98 1.75 1.66 1.56 1.46 1.34 1.27 1.23 1.21 1.18 1.12 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:y P:x P:x S P:x S S P:y P:y P:y P:y P:y P:y -6.581 -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 1.00 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 0.67 146 34 28 31 34 128 35 150 135 40 20 46 22 49 31 H C C C C H C H H C C C C C C -11.932 2.00 1005 A 1.78 1.49 1.43 1.33 1.28 1.27 1.27 1.20 1.14 1.14 1.14 1.12 1.11 1.07 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:y P:x S P:y S P:x P:z P:z P:z P:y P:y P:y P:x S -9.955 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 1.33 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 232 146 34 35 128 28 164 31 39 36 38 46 40 49 41 150 O H C C H C H C C C C C C C C H -11.894 2.00 1006 A 2.15 2.12 2.06 2.04 1.68 1.67 1.44 1.35 1.27 1.23 1.22 1.19 1.18 1.10 1.09 1.06 1.03 1.00 1 3 1 1 1 1 1 3 1 3 3 1 3 1 1 1 1 3 P:y D:yz P:z P:y P:y P:z P:x D:xy P:x D:xy D:yz P:y D:z2 P:x P:z P:z P:z D:yz -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 0.80 222 276 244 214 230 215 227 288 241 277 282 229 280 224 240 219 221 287 O W O O O O O W O W W O W O O O O W -11.885 2.00 1007 A 3.18 2.57 2.05 1.74 1.42 1.35 1.32 1.31 1.25 1.11 1.02 1 1 1 3 1 1 1 3 1 1 1 P:y P:y P:y D:yz P:z P:y P:y D:xy P:y P:x P:x -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 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 228 257 237 279 227 246 230 290 236 222 229 O O O W O O O W O O O -11.856 2.00 1008 A 2.80 2.79 2.58 2.29 1.86 1.82 1.51 1.43 1.37 1.17 1.06 3 1 1 1 1 1 3 1 1 1 1 D:xy P:y P:x P:y P:y P:z D:x2-y2 P:y P:x P:y P:z -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 289 253 258 222 246 262 285 230 226 247 271 W O O O O O W O O O O -11.834 2.00 1009 A 1.96 1.95 1.68 1.61 1.52 1.46 1.39 1.37 1.36 1.25 1.13 1.13 1.12 1.09 1.04 1.04 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 3 P:x P:y P:y P:x P:y P:x P:x D:xz P:z P:y P:x P:y P:x P:x P:z D:x2-y2 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 219 222 218 266 257 234 229 288 224 255 236 249 224 271 255 281 O O O O O O O W O O O O O O O W -11.817 2.00 1010 A 1.41 1.16 1.12 1.02 1.02 1 1 1 1 1 P:y P:z P:z S P:x -5.048 -9.955 -9.955 -6.581 -9.955 0.67 1.33 1.33 1.00 1.33 51 235 232 185 237 C O O H O -11.808 2.00 1011 A 3.03 2.93 2.89 2.67 2.54 2.22 2.21 2.16 2.15 2.04 1.97 1.78 1.66 1.28 1.26 1.24 1.21 1.13 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x P:x P:x P:x P:z P:z P:z S P:z P:x P:y P:y P:y P:z P:x P:z S S -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -9.955 -5.048 -5.048 -5.048 -5.048 -7.353 -6.581 -6.581 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.33 0.67 0.67 0.67 0.67 1.00 1.00 1.00 194 190 52 53 55 54 59 3 52 196 54 62 230 54 52 53 57 212 188 199 H H C C C C C C C H C C O C C C C N H H -11.789 2.00 1012 A 2.24 1.96 1.95 1.89 1.88 1.68 1.53 1.52 1.43 1.26 1.22 1.15 1.14 1.13 1.12 1.09 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 P:y P:y P:z P:x P:z P:z P:x P:y P:x P:y P:z P:z P:y P:y D:yz 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 -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 0.80 1.33 1.33 1.33 264 233 272 262 219 251 265 235 255 213 247 217 244 246 285 250 241 271 O O O O O O O O O O O O O O W O O O -11.765 2.00 1013 A 4.61 1.89 1.78 1.62 1.54 1.37 1.28 1.17 1.12 1.09 1.09 1.01 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x S P:y P:y S S P:x P:z S P:z S -9.955 -9.955 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 1.33 1.33 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 247 247 96 12 16 88 90 57 6 107 17 199 O O H C C H H C C H C H -11.760 2.00 1014 A 1.84 1.70 1.61 1.40 1.39 1.38 1.30 1.30 1.26 1.22 1.15 1.13 1.09 1.09 1.04 1.02 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 3 1 1 P:z P:x P:x P:y P:z P:z P:x P:z P:x P:z P:z P:z D:yz P:y P:x D:yz 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 -4.382 -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 0.80 1.33 1.33 0.80 1.33 1.33 249 217 234 243 245 247 245 272 220 230 244 239 284 223 224 283 249 248 O O O O O O O O O O O O W O O W O O -11.745 2.00 1015 A 3.01 2.58 2.46 2.37 2.37 2.32 2.20 2.20 2.15 2.14 2.07 2.06 1.53 1.48 1.46 1.26 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S P:y P:z P:y S P:x S P:y P:z S P:x P:z P:x P:y S -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 -5.048 -5.048 -5.048 -6.581 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 0.67 0.67 0.67 1.00 36 48 160 39 46 51 158 45 185 38 43 154 51 49 48 42 187 C C H C C C H C H C C H C C C C H -11.713 2.00 1016 A 2.38 1.97 1.83 1.77 1.60 1.59 1.56 1.40 1.27 1.27 1.26 1.13 1.03 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:z P:x P:z P:x P:y -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -9.955 -9.955 -5.048 -5.048 -9.955 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.33 1.33 0.67 0.67 1.33 57 199 4 60 75 61 205 5 217 263 63 58 228 C H C C H C H C O O C C O -11.695 2.00 1017 A 1.60 1.59 1.43 1.34 1.32 1.21 1.21 1.14 1.11 1.08 1.07 1.04 1.01 1 1 1 1 1 1 1 1 1 3 3 1 1 P:x P:x P:x P:y S P:y P:z P:x P:x D:xy D:yz P:y S -9.955 -5.048 -9.955 -5.048 -6.581 -9.955 -9.955 -5.048 -5.048 -4.382 -4.382 -5.048 -6.581 1.33 0.67 1.33 0.67 1.00 1.33 1.33 0.67 0.67 0.80 0.80 0.67 1.00 234 58 230 61 78 263 225 57 5 279 292 19 80 O C O C H O O C C W W C H -11.669 2.00 1018 A 6.32 5.69 5.47 5.40 3.67 3.22 2.90 2.53 2.34 2.03 1.95 1.55 1.38 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z S S P:y P:z P:y P:z S S P:z P:x S P:z -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -7.353 -5.048 -6.581 -5.048 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 19 6 91 80 13 17 2 14 97 112 209 7 82 2 C C H H C C C C H H N C H C -11.664 2.00 1019 A 2.12 2.12 2.03 1.99 1.86 1.78 1.76 1.71 1.63 1.47 1.41 1.36 1.35 1.35 1.34 1.31 1.30 1.21 1.10 1.08 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 S P:z S P:z P:x S P:z P:y S P:z P:z P:z P:y P:z P:x P:x S P:y P:z D:yz P:x -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -9.955 -5.048 -9.955 -9.955 -5.048 -6.581 -5.048 -5.048 -4.382 -5.048 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.33 0.67 1.33 1.33 0.67 1.00 0.67 0.67 0.80 0.67 118 35 125 22 24 121 29 20 131 20 21 272 22 240 223 33 144 32 27 291 27 H C H C C H C C H C C O C O O C H C C W C -11.654 2.00 1020 A 3.13 2.07 2.07 1.92 1.83 1.60 1.49 1.46 1.37 1.32 1.32 1.27 1.23 1.16 1.06 1.04 1 1 1 1 1 3 1 1 1 1 1 3 1 1 1 1 P:z P:z P:z P:z P:x D:yz P:x P:z P:x P:x P:y D:z2 P:y P:y P:x P:y -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 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 1.33 246 226 272 249 224 287 257 247 233 228 234 285 221 260 244 246 O O O O O W O O O O O W O O O O -11.642 2.00 1021 A 2.61 2.55 2.21 2.02 1.94 1.65 1.63 1.56 1.53 1.45 1.24 1.20 1.18 1.18 1.07 1.05 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:y P:z P:z P:z P:z P:y P:z S P:y P:y P:x -6.581 -5.048 -5.048 -6.581 -5.048 -9.955 -5.048 -5.048 -5.048 -5.048 -9.955 -5.048 -6.581 -5.048 -5.048 -5.048 1.00 0.67 0.67 1.00 0.67 1.33 0.67 0.67 0.67 0.67 1.33 0.67 1.00 0.67 0.67 0.67 78 5 61 202 58 230 35 3 29 64 229 58 208 4 61 62 H C C H C O C C C C O C H C C C -11.628 2.00 1022 A 3.76 3.48 3.19 3.05 2.80 2.73 2.67 2.47 2.27 2.17 2.15 2.10 1.87 1.81 1.24 1.17 1.08 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:x P:z P:x P:x P:x P:z S P:x P:z P:z P:x P:y P:y P:x -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -9.955 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -9.955 -5.048 -5.048 -9.955 1.00 1.00 1.00 0.67 0.67 0.67 1.33 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.33 0.67 0.67 1.33 125 144 131 24 34 24 223 27 33 27 147 28 25 33 216 30 31 219 H H H C C C O C C C H C C C O C C O -11.611 2.00 1023 A 2.30 1.86 1.82 1.60 1.53 1.27 1.17 1.07 1.07 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:x S P:z P:x P:y P:x P:z P:z -5.048 -5.048 -5.048 -9.955 -6.581 -9.955 -5.048 -5.048 -5.048 -9.955 -5.048 0.67 0.67 0.67 1.33 1.00 1.33 0.67 0.67 0.67 1.33 0.67 29 26 35 237 147 232 34 20 28 260 25 C C C O H O C C C O C -11.579 2.00 1024 A 3.14 2.23 2.00 1.91 1.81 1.53 1.51 1.19 1.16 1.14 1.13 1.10 1.09 1.08 1.03 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 P:x P:z P:x P:z P:z P:z P:x P:x P:x D:z2 P:z P:z P:x P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -5.048 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.67 1.33 1.33 252 260 223 272 267 268 261 264 270 292 249 270 34 266 269 O O O O O O O O O W O O C O O -11.557 2.00 1025 A 3.67 2.72 2.59 2.16 1.67 1.63 1.59 1.56 1.46 1.40 1.36 1.17 1.16 1.11 1.08 1.03 1.02 1.01 1 1 1 1 1 1 3 1 1 3 3 1 1 3 3 3 1 3 P:x P:x P:x P:x P:y P:y D:xz P:x P:z D:xz D:xy P:y P:x D:xy D:xy D:xy P:x D:xz -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 -4.382 -4.382 -4.382 -9.955 -4.382 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 0.80 0.80 0.80 1.33 0.80 251 256 229 266 222 232 286 264 254 280 291 269 252 279 280 277 214 288 O O O O O O W O O W W O O W W W O W -11.532 2.00 1026 A 2.48 2.22 2.10 1.82 1.70 1.65 1.51 1.43 1.27 1.24 1.24 1.18 1.17 1.12 1.11 1.04 1 1 1 1 1 1 1 1 1 1 3 3 1 3 1 1 P:z P:z P:y P:x P:y P:y P:x P:z P:z P:x D:yz D:yz P:y D:xy P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33 237 219 253 219 270 214 235 241 257 255 283 292 243 292 247 239 O O O O O O O O O O W W O W O O -11.496 2.00 1027 A 4.21 2.08 1.99 1.81 1.69 1.48 1.37 1.31 1.23 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:z P:x P:z P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 219 236 246 223 224 235 257 235 225 254 232 O O O O O O O O O O O -11.485 2.00 1028 A 3.58 2.56 2.22 2.01 1.76 1.53 1.51 1.49 1.49 1.48 1.40 1.34 1.24 1.22 1.21 1.15 1.13 1.13 1.10 1.08 1.02 1.02 1.01 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 3 1 P:z P:x P:x P:x P:y P:x P:y P:x P:x D:xz P:z P:y P:x P:x P:y P:z P:z P:x P:x P:y P:z D:yz P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -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 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 1.33 225 235 219 220 240 233 226 249 217 277 256 272 251 218 215 265 224 237 236 249 243 292 241 O O O O O O O O O W O O O O O O O O O O O W O -11.469 2.00 1029 A 3.65 3.02 2.67 2.24 2.17 1.77 1.67 1.49 1.26 1.22 1.20 1.15 1.12 1.09 1.08 1.07 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 1 P:z P:z P:z P:y P:y P:x P:z P:z P:y P:z P:z P:y P:x P:y P:z D:yz D:xy 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 -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 0.80 0.80 1.33 237 218 225 227 214 237 230 236 255 255 219 229 263 225 245 281 277 238 O O O O O O O O O O O O O O O W W O -11.465 2.00 1030 A 4.38 4.09 3.71 3.08 2.51 2.49 1.57 1.56 1.56 1.56 1.55 1.44 1.37 1.33 1.28 1.20 1.19 1.13 1.12 1.10 1.09 1.08 1.07 1.02 1.01 1 1 1 1 1 1 1 3 3 1 1 3 1 1 1 1 1 1 1 3 3 1 1 1 1 P:z P:x P:z P:y P:z P:x P:z D:xz D:xy P:y P:y D:yz P:y P:z P:z P:z P:z P:y P:z D:xy D:z2 P:y P:z P:z P:y -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 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 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 0.80 0.80 1.33 1.33 1.33 1.33 250 256 266 258 265 266 251 287 286 224 221 289 234 263 256 262 268 254 264 290 291 227 234 271 246 O O O O O O O W W O O W O O O O O O O W W O O O O -11.456 2.00 1031 A 3.86 3.29 3.27 3.20 2.94 2.47 2.37 2.34 2.05 2.04 1.72 1.66 1.63 1.61 1.50 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z S S P:x P:z S P:z P:z P:x P:z S P:z P:x P:x -5.048 -9.955 -5.048 -6.581 -6.581 -9.955 -5.048 -6.581 -5.048 -5.048 -9.955 -5.048 -6.581 -5.048 -9.955 -5.048 0.67 1.33 0.67 1.00 1.00 1.33 0.67 1.00 0.67 0.67 1.33 0.67 1.00 0.67 1.33 0.67 44 266 41 169 163 251 50 183 42 51 264 48 186 45 261 50 C O C H H O C H C C O C H C O C -11.433 2.00 1032 A 1.55 1.44 1.39 1.37 1.33 1.24 1.22 1.19 1.19 1.18 1.17 1.16 1.07 1.06 1 1 3 1 1 1 1 1 1 1 1 1 1 1 P:z P:z D:xz P:z P:z S P:x P:x P:z P:z P:z P:x P:y S -5.048 -9.955 -4.382 -5.048 -5.048 -6.581 -9.955 -9.955 -5.048 -5.048 -9.955 -9.955 -5.048 -6.581 0.67 1.33 0.80 0.67 0.67 1.00 1.33 1.33 0.67 0.67 1.33 1.33 0.67 1.00 44 256 286 56 59 169 256 247 3 41 254 250 5 163 C O W C C H O O C C O O C H -11.414 2.00 1033 A 3.97 3.85 3.63 2.13 1.88 1.82 1.70 1.63 1.49 1.47 1.44 1.32 1.31 1.14 1.13 1.09 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 P:z S P:x S S P:x P:x S P:y S S P:y S P:y P:x P:z -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -7.353 -5.048 -6.581 -5.048 -6.581 -6.581 -9.955 -6.581 -5.048 -5.048 -9.955 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.33 1.00 0.67 0.67 1.33 56 59 3 203 62 73 198 212 4 197 5 75 199 256 72 60 57 256 C C C H C H H N C H C H H O H C C O -11.388 2.00 1034 A 2.16 1.98 1.70 1.70 1.66 1.65 1.50 1.43 1.22 1.16 1.16 1.14 1.12 1.10 1.08 1.06 1.05 1.01 1 1 1 1 3 1 3 1 1 1 1 1 1 1 1 1 3 1 P:z P:z P:x P:z D:z2 P:x D:yz P:x P:z P:z P:y P:x P:z P:x P:x P:y D:z2 P:z -9.955 -9.955 -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 -4.382 -9.955 1.33 1.33 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 0.80 1.33 251 244 243 236 284 248 282 270 234 264 242 250 218 260 247 232 283 269 O O O O W O W O O O O O O O O O W O -11.376 2.00 1035 A 5.56 4.46 4.24 3.69 3.37 3.03 2.26 2.07 1.86 1.59 1.50 1.49 1.36 1.31 1.25 1.12 1.11 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:z P:z S P:x P:z S S S S P:y S P:x P:x P:y P:y P:z P:z P:y -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -7.353 -5.048 -5.048 -5.048 5.519 -5.048 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.00 0.67 15 18 99 11 8 114 110 93 113 17 94 17 209 18 15 12 15 14 C C H C C H H H H C H C N C C C C C -11.362 2.00 1036 A 2.70 2.29 2.24 1.74 1.48 1.46 1.38 1.36 1.33 1.33 1.31 1.31 1.26 1.17 1.14 1.07 1.01 1.01 1 1 1 1 1 3 1 3 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:x S D:xz P:y D:yz P:z P:x P:z P:z P:z S P:x P:z S P:x -5.048 -5.048 -6.581 -9.955 -6.581 -4.382 -9.955 -4.382 -9.955 -5.048 -5.048 -9.955 -9.955 -6.581 -7.353 -9.955 -6.581 -5.048 0.67 0.67 1.00 1.33 1.00 0.80 1.33 0.80 1.33 0.67 0.67 1.33 1.33 1.00 1.00 1.33 1.00 0.67 25 28 128 225 147 278 231 278 229 34 26 244 233 134 210 232 130 33 C C H O H W O W O C C O O H N O H C -11.356 2.00 1037 A 2.90 2.35 2.01 1.71 1.22 1.22 1.16 1.13 1.12 1.09 1.06 1.06 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x S S P:y P:y S P:z S S P:y P:x P:z -5.048 -5.048 -9.955 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 0.67 0.67 1.33 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 34 28 223 147 121 31 42 166 44 186 118 23 25 15 C C O H H C C H C H H C C C -11.328 2.00 1038 A 1.39 1.37 1.28 1.25 1.24 1.22 1.22 1.04 1.00 1 1 3 1 1 1 1 1 1 P:x P:y D:xy P:x P:y P:x P:y P:z P:x -9.955 -9.955 -4.382 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 0.80 0.67 1.33 1.33 1.33 1.33 1.33 223 237 292 34 248 272 255 247 247 O O W C O O O O O -11.308 2.00 1039 A 1.84 1.77 1.71 1.71 1.69 1.68 1.64 1.61 1.53 1.53 1.38 1.37 1.36 1.28 1.24 1.18 1.18 1.10 1.07 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 S P:z S P:y S S P:y P:z P:y S P:z P:x P:y P:z P:x D:x2-y2 P:z P:y P:x S -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -9.955 -9.955 -5.048 -6.581 -5.048 -9.955 -9.955 -5.048 -9.955 -4.382 -9.955 -9.955 -9.955 -6.581 1.00 0.67 1.00 0.67 1.00 1.00 1.33 1.33 0.67 1.00 0.67 1.33 1.33 0.67 1.33 0.80 1.33 1.33 1.33 1.00 158 36 159 39 153 160 254 251 38 157 38 221 258 43 225 286 237 214 256 154 H C H C H H O O C H C O O C O W O O O H -11.275 2.00 1040 A 2.20 2.06 1.72 1.64 1.56 1.56 1.32 1.26 1.25 1.22 1.22 1.22 1.21 1.16 1.08 1 1 1 1 1 1 1 3 3 1 1 1 1 1 1 P:z P:x P:x P:x P:z P:y P:z D:xz D:xz P:y P:z P:x P:z P:z P:x -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 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 1.33 232 254 246 223 261 247 223 287 277 240 265 237 236 260 264 O O O O O O O W W O O O O O O -11.271 2.00 1041 A 2.13 1.99 1.82 1.78 1.46 1.44 1.35 1.25 1.18 1.05 1.03 1.00 1.00 1 1 1 1 1 1 1 1 3 1 1 1 1 P:y P:y P:y P:x P:y P:y P:x P:y D:yz P:y P:z P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 230 258 266 233 225 251 225 246 289 272 272 225 214 O O O O O O O O W O O O O -11.252 2.00 1042 A 2.90 1.80 1.72 1.67 1.52 1.51 1.51 1.49 1.47 1.43 1.42 1.36 1.30 1.29 1.18 1.18 1.16 1.09 1.01 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 3 P:y P:y P:z P:x S P:z P:x P:y D:z2 P:z P:z S P:z S P:z P:z P:y P:x D:xz -9.955 -9.955 -9.955 -9.955 -6.581 -5.048 -9.955 -9.955 -4.382 -9.955 -9.955 -6.581 -9.955 -6.581 -5.048 -9.955 -9.955 -9.955 -4.382 1.33 1.33 1.33 1.33 1.00 0.67 1.33 1.33 0.80 1.33 1.33 1.00 1.33 1.00 0.67 1.33 1.33 1.33 0.80 247 258 222 219 89 12 253 244 289 253 271 95 269 109 16 258 254 257 285 O O O O H C O O W O O H O H C O O O W -11.244 2.00 1043 A 4.13 1.86 1.78 1.67 1.51 1.34 1.33 1.31 1.21 1.21 1.16 1.14 1.13 1.09 1.07 1.06 1 1 1 1 1 1 3 1 1 1 1 1 1 3 1 3 P:x P:y P:x P:x P:x S D:x2-y2 P:z P:y P:x S P:x S D:x2-y2 P:z D:xz -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -4.382 -5.048 -9.955 -9.955 -6.581 -9.955 -6.581 -4.382 -5.048 -4.382 1.33 1.33 1.33 1.33 1.33 1.00 0.80 0.67 1.33 1.33 1.00 1.33 1.00 0.80 0.67 0.80 230 247 259 263 213 89 281 12 234 246 95 214 109 290 16 290 O O O O O H W C O O H O H W C W -11.222 2.00 1044 A 1.71 1.57 1.50 1.45 1.35 1.34 1.34 1.32 1.29 1.29 1.29 1.19 1.18 1.06 1.05 1.05 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z S P:z P:z P:x P:z P:z P:x P:z P:y P:z P:z P:z S P:z P:x -5.048 -9.955 -6.581 -5.048 -5.048 -9.955 -5.048 -5.048 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -6.581 -9.955 -9.955 0.67 1.33 1.00 0.67 0.67 1.33 0.67 0.67 1.33 1.33 1.33 0.67 1.33 1.33 1.00 1.33 1.33 39 225 160 44 36 237 46 43 224 231 231 51 256 226 158 251 261 C O H C C O C C O O O C O O H O O -11.211 2.00 1045 A 3.75 3.45 2.54 2.19 2.06 2.03 1.81 1.63 1.62 1.60 1.55 1.42 1.33 1.28 1.19 1.09 1.05 1.04 1.02 1.01 1 1 1 1 1 1 3 1 1 1 3 1 1 1 1 1 1 3 1 3 P:x P:x P:x P:z P:x P:z D:z2 P:z P:z P:z D:z2 P:y P:x P:x P:z P:x P:z D:z2 P:x D:z2 -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 -4.382 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 0.80 243 216 270 243 261 264 283 235 269 266 292 241 242 250 260 237 219 282 265 275 O O O O O O W O O O W O O O O O O W O W -11.202 2.00 1046 A 2.56 2.10 2.04 1.99 1.90 1.85 1.60 1.57 1.49 1.31 1.26 1.22 1.15 1.10 1.09 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S P:y P:x P:x P:y P:z P:y P:y P:x P:x P:x S P:x P:z -6.581 -6.581 -6.581 -5.048 -9.955 -5.048 -5.048 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -6.581 -9.955 -5.048 1.00 1.00 1.00 0.67 1.33 0.67 0.67 1.33 1.33 1.33 0.67 1.33 1.33 1.00 1.33 0.67 81 87 85 2 230 19 13 241 257 258 13 226 258 89 246 1 H H H C O C C O O O C O O H O C -11.194 2.00 1047 A 3.94 2.74 2.64 1.90 1.55 1.53 1.49 1.44 1.43 1.43 1.33 1.31 1.29 1.27 1.27 1.19 1.19 1.17 1.05 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 1 P:y P:x P:z S P:y P:y P:z P:x P:z S P:y P:z S P:z P:y S P:y P:y D:xy D:xz P:y -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -5.048 -9.955 -6.581 -5.048 -9.955 -6.581 -9.955 -9.955 -4.382 -4.382 -9.955 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.00 0.67 1.33 1.00 0.67 1.33 1.00 1.33 1.33 0.80 0.80 1.33 230 214 228 195 222 229 245 246 257 189 54 258 202 58 228 193 219 259 276 281 215 O O O H O O O O O H C O H C O H O O W W O -11.181 2.00 1048 A 4.05 2.05 1.86 1.70 1.69 1.66 1.63 1.57 1.56 1.47 1.26 1.15 1.12 1.10 1.09 1.07 1.05 1 1 1 1 1 1 1 1 1 1 3 3 1 1 1 1 1 P:y P:z S P:x P:x P:x P:z P:y P:x P:x D:xy D:z2 P:y P:y P:x P:x P:x -9.955 -9.955 -6.581 -9.955 -9.955 -5.048 -9.955 -5.048 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -5.048 -9.955 1.33 1.33 1.00 1.33 1.33 0.67 1.33 0.67 1.33 1.33 0.80 0.80 1.33 1.33 1.33 0.67 1.33 229 217 166 251 215 42 222 42 247 253 276 280 246 249 221 51 234 O O H O O C O C O O W W O O O C O -11.173 2.00 1049 A 5.12 4.12 3.88 3.26 3.03 2.03 1.67 1.58 1.58 1.52 1.30 1.18 1.10 1.09 1.08 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 P:x S S P:x S P:x P:x P:y P:z P:y P:z P:y P:z P:y P:y D:yz -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -5.048 -4.382 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.33 0.67 1.33 1.33 1.33 1.33 0.67 0.80 19 85 81 13 87 2 10 13 259 2 241 243 247 253 17 283 C H H C H C C C O C O O O O C W -11.137 2.00 1050 A 3.32 2.77 2.61 2.30 2.03 1.89 1.62 1.42 1.35 1.34 1.26 1.23 1.22 1.21 1.19 1.19 1.15 1.14 1.14 1.11 1.09 1.08 1.06 1.00 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 3 3 1 1 1 P:z P:x P:z P:z P:y P:x P:x P:y P:y P:x P:x P:x P:y P:z P:x P:x D:x2-y2 P:y P:y P:y D:yz D:xy 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 -4.382 -9.955 -9.955 -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 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 1.33 1.33 1.33 256 219 237 218 234 214 226 215 217 235 272 271 213 263 215 246 285 219 259 224 291 290 221 255 241 O O O O O O O O O O O O O O O O W O O O W W O O O -11.115 2.00 1051 A 4.10 1.78 1.77 1.62 1.53 1.48 1.45 1.41 1.34 1.33 1.31 1.28 1.27 1.22 1.11 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:y P:y P:z P:z P:z P:x P:z P:x P:z P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 260 223 215 229 254 247 269 256 255 267 263 215 237 231 245 265 O O O O O O O O O O O O O O O O -11.103 2.00 1052 A 3.80 3.78 2.88 2.85 1.90 1.88 1.85 1.83 1.64 1.57 1.48 1.43 1.40 1.37 1.37 1.29 1.23 1.07 1.03 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:x P:y P:x P:z P:x D:xy P:x P:y P:x P:x P:x P:z P:z P:y P:x 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 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 257 272 233 261 244 258 228 254 289 235 258 257 252 248 222 237 249 214 263 O O O O O O O O W O O O O O O O O O O -11.092 2.00 1053 A 7.89 3.00 2.09 1.86 1.76 1.61 1.41 1.29 1.25 1.25 1.24 1.18 1.16 1.13 1.10 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 P:z P:x P:z P:z P:y P:y P:x P:y P:x P:y P:y P:z P:z D:yz 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 -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 0.80 1.33 1.33 266 251 250 269 213 240 264 229 250 224 262 234 240 291 256 217 O O O O O O O O O O O O O W O O -11.083 2.00 1054 A 5.24 2.50 2.22 1.74 1.69 1.65 1.65 1.61 1.41 1.18 1.15 1.13 1.06 1.05 1.05 1.05 1.00 1 1 1 3 1 3 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y D:yz P:z D:z2 P:z S P:y P:x P:z P:z P:y P:y P:y P:y S -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -6.581 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -5.048 -5.048 -6.581 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.00 1.33 1.33 1.33 0.67 1.33 1.33 0.67 0.67 1.00 258 215 229 276 262 289 213 195 242 245 237 58 215 248 54 55 202 O O O W O W O H O O O C O O C C H -11.081 2.00 1055 A 4.95 3.80 2.02 1.94 1.77 1.76 1.74 1.56 1.51 1.50 1.34 1.33 1.32 1.24 1.18 1.15 1.07 1.06 1.06 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 P:z P:z P:z P:z P:x P:z P:z P:y P:x P:y P:y P:y D:x2-y2 P:z P:z P:z 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 -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 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 229 225 237 235 247 236 242 229 225 245 258 225 280 247 239 218 218 262 229 O O O O O O O O O O O O W O O O O O O -11.043 2.00 1056 A 3.39 1.96 1.58 1.41 1.39 1.34 1.22 1.17 1.17 1.14 1.06 1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:y P:y P:x P:x P:z P:z P:x S P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -5.048 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 0.67 258 216 251 215 249 264 219 243 259 220 76 214 61 O O O O O O O O O O H O C -11.038 2.00 1057 A 4.29 3.48 2.98 2.69 1.63 1.63 1.24 1.18 1.17 1.11 1.10 1.04 1.01 1 1 1 1 1 1 1 1 1 3 1 1 1 P:y P:z P:y P:x P:x P:x P:z P:y P:z D:z2 P:x P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -5.048 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.67 215 256 229 247 254 251 260 251 247 280 265 248 45 O O O O O O O O O W O O C -11.034 2.00 1058 A 4.35 2.87 2.44 2.31 2.00 1.74 1.66 1.59 1.55 1.45 1.33 1.26 1.14 1.13 1.11 1.09 1.09 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:z P:z S P:x S S P:y P:z P:z S P:x P:x P:z S P:x P:z -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -9.955 -7.353 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.33 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 36 152 39 49 180 37 153 171 51 256 211 159 38 48 46 187 42 38 C H C C H C H H C O N H C C C H C C -11.002 2.00 1059 A 7.15 5.50 5.01 4.63 3.81 2.88 2.76 2.19 1.29 1.25 1.16 1.09 1.05 1.03 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:z S P:y P:x P:x P:y S -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -9.955 -5.048 -5.048 -5.048 -6.581 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.33 0.67 0.67 0.67 1.00 34 25 28 148 133 127 145 33 147 258 27 31 31 144 C C C H H H H C H O C C C H -10.990 2.00 1060 A 2.41 1.79 1.70 1.61 1.52 1.50 1.50 1.32 1.26 1.20 1.11 1.08 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:z P:y P:z P:y S P:y P:z S S P:x P:z S -6.581 -5.048 -5.048 -9.955 -5.048 -5.048 -6.581 -9.955 -9.955 -6.581 -6.581 -5.048 -5.048 -6.581 1.00 0.67 0.67 1.33 0.67 0.67 1.00 1.33 1.33 1.00 1.00 0.67 0.67 1.00 76 34 28 215 25 4 133 247 230 148 79 61 60 207 H C C O C C H O O H H C C H -10.978 2.00 1061 A 4.13 3.96 3.54 2.81 2.57 1.83 1.72 1.48 1.47 1.38 1.29 1.25 1.24 1.16 1.14 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:y P:x P:z P:x P:x P:z P:x P:y S S S P:z P:x -5.048 -5.048 -5.048 -9.955 -5.048 -5.048 -5.048 -5.048 -9.955 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 0.67 0.67 0.67 1.33 0.67 0.67 0.67 0.67 1.33 0.67 0.67 1.00 1.00 1.00 0.67 0.67 36 37 36 259 37 39 46 49 230 38 37 155 152 76 38 39 C C C O C C C C O C C H H H C C -10.971 2.00 1062 A 5.05 2.59 2.43 2.28 2.08 1.54 1.54 1.52 1.47 1.24 1.24 1.19 1.06 1.05 1.05 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 P:y P:z P:x P:z P:y P:x P:x P:z P:y P:y P:x P:z D:x2-y2 P:y P:y -9.955 -5.048 -5.048 -5.048 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -5.048 -4.382 -9.955 -5.048 1.33 0.67 0.67 0.67 1.33 1.33 0.67 1.33 1.33 1.33 1.33 0.67 0.80 1.33 0.67 259 37 36 36 215 230 37 230 234 227 232 39 281 247 37 O C C C O O C O O O O C W O C -10.953 2.00 1063 A 8.13 3.39 3.31 3.30 2.71 2.71 1.80 1.78 1.57 1.51 1.32 1.29 1.16 1.02 1 1 1 1 1 1 1 1 1 1 3 3 1 1 P:y P:x P:z P:y P:y S P:y P:y P:y P:y D:yz D:xz P:z P:z -9.955 -9.955 -9.955 -9.955 -5.048 -6.581 -5.048 -5.048 -9.955 -9.955 -4.382 -4.382 -9.955 -5.048 1.33 1.33 1.33 1.33 0.67 1.00 0.67 0.67 1.33 1.33 0.80 0.80 1.33 0.67 258 247 229 247 17 110 7 14 215 259 289 285 242 18 O O O O C H C C O O W W O C -10.940 2.00 1064 A 8.15 1.76 1.74 1.44 1.40 1.19 1.14 1.01 1.01 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:z P:x 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 258 259 263 258 215 232 217 220 223 O O O O O O O O O -10.925 2.00 1065 A 3.11 2.92 1.80 1.71 1.40 1.36 1.24 1.12 1.12 1.12 1.10 1.07 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:y P:x P:x P:x -5.048 -5.048 -5.048 -5.048 -9.955 -5.048 -7.353 -5.048 -9.955 -9.955 -5.048 -5.048 0.67 0.67 0.67 0.67 1.33 0.67 1.00 0.67 1.33 1.33 0.67 0.67 53 52 51 42 261 41 211 50 215 230 55 3 C C C C O C N C O O C C -10.913 2.00 1066 A 3.81 3.45 3.01 1.84 1.83 1.62 1.48 1.39 1.33 1.28 1.27 1.24 1.20 1.19 1.07 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:y P:x S P:y P:x S P:x S P:z P:y P:z S P:x P:z -9.955 -5.048 -5.048 -5.048 -5.048 -6.581 -9.955 -5.048 -6.581 -9.955 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 1.33 0.67 0.67 0.67 0.67 1.00 1.33 0.67 1.00 1.33 1.00 0.67 0.67 0.67 1.00 0.67 0.67 230 53 52 52 3 190 229 55 72 261 193 51 55 42 195 54 41 O C C C C H O C H O H C C C H C C -10.883 2.00 1067 A 2.73 1.90 1.57 1.57 1.46 1.37 1.28 1.13 1.12 1.09 1.03 1.01 1 1 1 1 1 1 1 1 3 1 1 1 P:x P:y P:y P:z P:z P:y P:y P:z D:x2-y2 P:y P:z S -9.955 -9.955 -9.955 -5.048 -5.048 -9.955 -9.955 -9.955 -4.382 -9.955 -5.048 -6.581 1.33 1.33 1.33 0.67 0.67 1.33 1.33 1.33 0.80 1.33 0.67 1.00 215 215 241 51 42 267 268 245 276 245 41 187 O O O C C O O O W O C H -10.875 2.00 1068 A 3.60 3.26 2.50 2.39 1.85 1.82 1.64 1.39 1.35 1.30 1.24 1.21 1.17 1.10 1.08 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:y P:x P:y S P:y P:x P:z P:y S P:y -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -5.048 -9.955 -6.581 -5.048 -5.048 -9.955 -5.048 -6.581 -9.955 1.33 1.33 1.33 1.33 1.00 1.33 0.67 1.33 1.00 0.67 0.67 1.33 0.67 1.00 1.33 229 254 231 216 129 215 29 230 135 34 20 216 35 146 258 O O O O H O C O H C C O C H O -10.842 2.00 1069 A 6.69 4.58 4.14 3.12 3.12 2.53 2.33 2.26 2.23 1.90 1.17 1.06 1.03 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:z P:z P:y S P:z S P:y S P:x S P:z P:z -9.955 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -9.955 -6.581 -9.955 -6.581 -5.048 -5.048 1.33 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.33 1.00 1.33 1.00 0.67 0.67 215 52 53 60 4 55 76 63 206 230 194 214 188 3 62 O C C C C C H C H O H O H C C -10.815 2.00 1070 A 4.08 3.06 3.04 2.96 2.47 2.32 2.16 2.01 1.99 1.95 1.80 1.53 1.52 1.48 1.42 1.36 1.28 1.25 1.23 1.21 1.17 1.05 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S P:x S S P:y P:x P:x S S P:y P:x P:z P:x P:y S S P:y S P:z P:z P:x P:x -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -9.955 -9.955 -5.048 -6.581 -6.581 -5.048 -6.581 -9.955 -9.955 -9.955 -9.955 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.33 1.33 0.67 1.00 1.00 0.67 1.00 1.33 1.33 1.33 1.33 29 129 135 26 136 150 35 35 22 151 130 26 23 231 247 20 121 122 29 116 232 216 242 215 C H H C H H C C C H H C C O O C H H C H O O O O -10.801 2.00 1071 A 2.92 2.36 2.31 2.28 2.12 1.79 1.38 1.26 1.17 1.07 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S P:x P:z S P:y P:y P:z P:x P:y P:y -5.048 -5.048 -6.581 -9.955 -5.048 -6.581 -9.955 -5.048 -9.955 -5.048 -9.955 -9.955 0.67 0.67 1.00 1.33 0.67 1.00 1.33 0.67 1.33 0.67 1.33 1.33 4 60 206 247 63 107 259 16 258 17 213 218 C C H O C H O C O C O O -10.785 2.00 1072 A 6.53 5.23 4.82 4.18 2.56 1.91 1.80 1.49 1.35 1.07 1.04 1 1 1 1 1 1 1 1 1 2 1 P:z S P:z P:z P:y S S S P:x P:z P:x -5.048 -6.581 -5.048 -5.048 -9.955 -6.581 -6.581 -6.581 -9.955 5.519 -5.048 0.67 1.00 0.67 0.67 1.33 1.00 1.00 1.00 1.33 0.00 0.67 4 206 63 60 215 205 68 200 254 63 63 C H C C O H H H O C C -10.773 2.00 1073 A 3.56 2.09 1.86 1.76 1.65 1.65 1.43 1.39 1.34 1.30 1.25 1.11 1.10 1.10 1.08 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:x P:y P:y P:z P:x P:z P:y S P:x P:y P:y P:z P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -6.581 -9.955 -5.048 -9.955 -9.955 -9.955 -5.048 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.00 1.33 0.67 1.33 1.33 1.33 0.67 230 238 233 261 216 215 4 254 231 230 206 242 55 263 216 255 63 O O O O O O C O O O H O C O O O C -10.763 2.00 1074 A 7.61 5.81 4.95 2.28 1.98 1.94 1.78 1.75 1.69 1.66 1.57 1.37 1.26 1.25 1.16 1.15 1.12 1.07 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:y P:z P:y P:y P:y P:z P:y P:y P:x 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 259 259 254 269 255 257 265 262 221 260 227 241 263 267 259 229 215 218 O O O O O O O O O O O O O O O O O O -10.761 2.00 1075 A 11.19 9.75 8.44 7.00 6.92 6.17 3.97 3.87 2.34 2.30 1.96 1.93 1.71 1.61 1.58 1.25 1.15 1.06 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 S P:z S P:z P:z S S P:x P:x P:y P:x S P:z P:y P:x S S S -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 5.519 -5.048 -5.048 -6.581 -6.581 -6.581 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.00 0.67 0.67 1.00 1.00 1.00 104 7 97 14 17 112 98 17 7 14 16 91 7 7 9 103 111 108 H C H C C H H C C C C H C C C H H H -10.744 2.00 1076 A 2.44 2.33 1.88 1.62 1.35 1.21 1.16 1.15 1.14 1.12 1.10 1.06 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:x P:x P:y P:y P:z P:z P:y 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 -5.048 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 259 229 271 259 215 216 240 216 231 231 271 258 59 230 O O O O O O O O O O O O C O -10.740 2.00 1077 A 3.42 3.11 2.82 2.42 2.17 1.89 1.75 1.65 1.43 1.39 1.20 1.17 1.13 1.10 1.10 1.07 1.06 1.06 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:x P:y P:y S P:z P:y S P:x P:x P:x P:x P:z P:x S S S P:z -9.955 -5.048 -9.955 -9.955 -5.048 -9.955 -6.581 -9.955 -5.048 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -6.581 -6.581 -9.955 1.33 0.67 1.33 1.33 0.67 1.33 1.00 1.33 0.67 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.00 1.00 1.33 231 59 232 254 3 261 71 260 56 203 259 261 269 256 258 222 204 198 197 247 O C O O C O H O C H O O O O O O H H H O -10.727 2.00 1078 A 2.62 2.58 2.48 2.20 2.05 1.88 1.78 1.66 1.62 1.52 1.46 1.40 1.28 1.16 1.12 1.11 1.05 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:x P:y P:y P:x P:y P:y P:z P:z P:z P:x P:y P:y -6.581 -6.581 -5.048 -9.955 -5.048 -5.048 -9.955 -9.955 -9.955 -5.048 -9.955 -5.048 -9.955 -5.048 -9.955 -5.048 -9.955 1.00 1.00 0.67 1.33 0.67 0.67 1.33 1.33 1.33 0.67 1.33 0.67 1.33 0.67 1.33 0.67 1.33 132 145 33 230 30 27 263 261 231 59 243 33 223 27 246 3 259 H H C O C C O O O C O C O C O C O -10.718 2.00 1079 A 4.29 2.65 2.10 1.99 1.76 1.70 1.59 1.52 1.50 1.42 1.41 1.40 1.32 1.30 1.28 1.15 1.14 1.13 1.04 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:x P:z P:z P:x P:x P:z S P:y P:y P:x P:x P:y S P:y -9.955 -6.581 -9.955 -5.048 -6.581 -5.048 -9.955 -9.955 -5.048 -5.048 -9.955 -6.581 -5.048 -5.048 -9.955 -9.955 -5.048 -6.581 -5.048 1.33 1.00 1.33 0.67 1.00 0.67 1.33 1.33 0.67 0.67 1.33 1.00 0.67 0.67 1.33 1.33 0.67 1.00 0.67 261 132 260 33 152 30 250 248 27 38 265 145 37 36 231 251 27 156 33 O H O C H C O O C C O H C C O O C H C -10.702 2.00 1080 A 5.99 4.81 3.96 3.12 2.62 2.24 1.95 1.90 1.57 1.57 1.52 1.52 1.49 1.43 1.33 1.33 1.31 1.24 1.14 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 3 3 1 1 1 3 1 1 1 3 P:z P:x P:z P:z P:x P:z P:z P:z P:x P:y P:x D:xz D:z2 P:x P:x P:z D:xz P:z P:x P:z D:xz -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 -4.382 -9.955 -5.048 -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 0.80 0.80 1.33 1.33 1.33 0.80 1.33 0.67 1.33 0.80 243 216 231 225 236 223 237 232 251 243 242 277 275 235 232 242 283 270 16 235 279 O O O O O O O O O O O W W O O O W O C O W -10.699 2.00 1081 A 10.01 8.31 4.54 3.92 3.62 3.11 1.81 1.60 1.50 1.44 1.40 1.27 1.17 1.16 1.04 1.02 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 P:x P:x S P:x P:x P:x P:x P:x P:x P:y S P:y P:x P:z P:y P:x -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -9.955 -5.048 5.519 -9.955 -6.581 -5.048 5.519 -5.048 -9.955 5.519 0.67 0.67 1.00 0.67 0.67 0.67 1.33 0.67 0.00 1.33 1.00 0.67 0.00 0.67 1.33 0.00 16 9 108 12 1 18 247 11 9 258 113 1 16 11 247 12 C C H C C C O C C O H C C C O C -10.692 2.00 1082 A 4.42 3.69 3.35 3.14 2.95 2.82 2.73 2.53 2.45 2.25 1.80 1.70 1.65 1.57 1.44 1.39 1.25 1.25 1.20 1.03 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:y P:x S P:x P:y P:x P:y P:y P:z P:x P:y P:y P:y P:z P:z P:y -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 -5.048 -5.048 -5.048 -5.048 -7.353 -9.955 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 0.67 0.67 0.67 0.67 1.00 1.33 132 32 35 33 21 30 145 27 20 20 27 35 33 21 33 32 30 27 210 263 H C C C C C H C C C C C C C C C C C N O -10.681 2.00 1083 A 3.79 3.71 3.48 3.34 3.17 2.62 2.59 1.80 1.80 1.74 1.67 1.48 1.31 1.29 1.28 1.10 1.04 1.04 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 P:z P:x P:x P:z P:z P:x P:y P:x P:x P:x P:z P:x S -6.581 -5.048 -5.048 -6.581 -6.581 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -5.048 -5.048 -5.048 -9.955 -9.955 -5.048 -6.581 1.00 0.67 0.67 1.00 1.00 1.33 0.67 1.33 1.33 1.33 1.33 0.67 0.67 0.67 1.33 1.33 0.67 1.00 156 37 36 154 152 243 38 231 231 261 232 38 50 47 260 254 36 158 H C C H H O C O O O O C C C O O C H -10.668 2.00 1084 A 4.56 4.05 3.99 2.38 2.30 2.24 2.13 2.08 1.60 1.56 1.43 1.40 1.38 1.31 1.25 1.22 1.15 1.11 1 1 1 1 3 1 1 1 3 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:z D:xz P:z P:x P:x D:xz P:x P:x P:x P:z P:z P:z P:x P:z P:y -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 -9.955 -9.955 -9.955 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 1.33 1.33 1.33 254 260 254 248 286 242 270 231 287 242 266 232 264 216 243 250 223 261 O O O O W O O O W O O O O O O O O O -10.652 2.00 1085 A 8.94 5.40 3.73 2.83 2.73 2.29 2.24 2.10 2.10 1.55 1.40 1.38 1.33 1.24 1.15 1.07 1.04 1.03 1 1 3 1 3 1 1 1 1 1 1 1 1 1 1 1 3 1 P:x P:z D:z2 P:x D:xz P:z P:z P:z P:z P:x P:x P:x P:z P:z P:y P:z D:xz P:z -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 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 1.33 269 261 291 248 288 254 260 264 270 270 261 232 265 242 269 216 286 251 O O W O W O O O O O O O O O O O W O -10.624 2.00 1086 A 4.63 2.25 2.00 1.82 1.82 1.76 1.70 1.51 1.49 1.45 1.45 1.37 1.37 1.30 1.14 1.06 1.03 1.02 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:y S S P:z P:z P:y S P:y P:x P:z P:z P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -6.581 -6.581 -9.955 -9.955 -5.048 -6.581 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 0.67 1.00 1.00 1.33 1.33 0.67 1.00 1.33 0.67 1.33 1.33 1.33 1.33 254 231 261 232 242 37 156 152 242 270 36 154 243 38 235 243 218 252 O O O O O C H H O O C H O C O O O O -10.622 2.00 1087 A 8.27 6.64 5.04 4.61 4.01 4.00 1.54 1.40 1.32 1.29 1.17 1.15 1.14 1.10 1.08 1.06 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 S P:x S S P:x P:x P:z P:z P:z S S P:x P:z P:z S S -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -9.955 -6.581 -6.581 5.519 -5.048 -9.955 -6.581 -6.581 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.33 1.00 1.00 0.00 0.67 1.33 1.00 1.00 68 63 75 205 60 4 54 52 229 190 188 63 53 259 192 199 H C H H C C C C O H H C C O H H -10.613 2.00 1088 A 3.76 2.15 2.06 1.80 1.69 1.67 1.45 1.35 1.23 1.21 1.21 1.17 1.16 1.14 1.13 1.11 1.11 1.09 1.05 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 P:z P:z P:y P:z P:y S P:x P:x P:z P:z P:x P:x D:x2-y2 P:z P:x P:y P:x P:x S P:x P:z -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -4.382 -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 1.00 1.33 0.67 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 248 237 216 270 215 68 242 63 236 215 261 219 284 256 232 263 225 230 75 265 232 O O O O O H O C O O O O W O O O O O H O O -10.605 2.00 1089 A 2.57 1.91 1.66 1.61 1.57 1.48 1.42 1.35 1.34 1.29 1.24 1.21 1.16 1.16 1.11 1.08 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y S P:z P:x P:x P:y P:y P:z P:y P:x S P:x P:x P:z P:z P:y P:z -6.581 -9.955 -6.581 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -5.048 -9.955 -9.955 -9.955 -5.048 1.00 1.33 1.00 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 1.00 1.33 0.67 1.33 1.33 1.33 0.67 103 223 111 248 242 259 7 229 246 259 261 104 215 16 242 243 227 7 H O H O O O C O O O O H O C O O O C -10.603 2.00 1090 A 1.90 1.64 1.58 1.38 1.37 1.25 1.22 1.18 1.15 1.12 1.11 1.09 1.02 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:y P:y S P:y S P:x P:y P:y P:y P:z P:y P:y -9.955 -9.955 -5.048 -9.955 -9.955 -6.581 -5.048 -6.581 -9.955 -5.048 -9.955 -5.048 -9.955 -9.955 -9.955 1.33 1.33 0.67 1.33 1.33 1.00 0.67 1.00 1.33 0.67 1.33 0.67 1.33 1.33 1.33 215 247 7 259 254 68 14 103 253 17 249 18 213 227 248 O O C O O H C H O C O C O O O -10.587 2.00 1091 A 4.90 4.73 2.88 2.86 2.42 2.06 1.90 1.50 1.48 1.42 1.33 1.29 1.26 1.02 1.01 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 P:z P:z P:z P:x P:z P:x P:y P:x P:y P:y P:y P:y P:z D:yz 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 -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 0.80 1.33 1.33 1.33 216 243 231 242 242 216 248 232 244 270 262 272 260 292 241 228 257 O O O O O O O O O O O O O W O O O -10.572 2.00 1092 A 2.73 2.30 2.24 2.06 1.99 1.84 1.52 1.48 1.43 1.30 1.28 1.28 1.25 1.25 1.19 1.18 1.14 1.13 1.11 1.10 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 3 1 P:y P:y P:x P:y P:y P:y P:y P:y P:y P:y P:z P:y D:xy P:x P:x P:z P:x P:y P:z P:y D:yz P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 234 224 214 260 242 227 254 249 223 271 231 262 277 258 246 270 229 231 248 213 287 221 O O O O O O O O O O O O W O O O O O O O W O -10.559 2.00 1093 A 2.24 2.07 2.00 1.91 1.61 1.47 1.44 1.43 1.36 1.33 1.29 1.29 1.29 1.16 1.12 1.11 1.09 1.06 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:z P:y P:y P:y P:x P:x P:z P:z P:x P:z P:z 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 -5.048 -9.955 -5.048 -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 0.67 1.33 0.67 1.33 1.33 1.33 259 230 233 229 258 234 272 245 259 214 228 241 229 215 52 257 54 262 230 224 O O O O O O O O O O O O O O C O C O O O -10.524 2.00 1094 A 4.33 2.81 2.51 1.78 1.75 1.70 1.63 1.55 1.45 1.43 1.40 1.35 1.21 1.21 1.18 1.18 1.14 1.10 1.08 1.07 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 S S P:y P:x P:x S P:z P:x P:x P:x P:y P:y P:x P:z P:y P:x P:z P:z P:x P:z P:y S -6.581 -6.581 -9.955 -9.955 -5.048 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -5.048 -5.048 -5.048 -9.955 -9.955 -5.048 -9.955 -9.955 -6.581 1.00 1.00 1.33 1.33 0.67 1.00 1.33 1.33 1.33 1.33 1.33 0.67 1.33 0.67 0.67 0.67 1.33 1.33 0.67 1.33 1.33 1.00 103 111 247 215 7 104 230 243 259 225 229 7 231 7 1 17 259 237 6 258 261 112 H H O O C H O O O O O C O C C C O O C O O H -10.513 2.00 1095 A 4.80 4.12 3.53 3.35 2.90 2.71 2.46 2.21 1.56 1.41 1.39 1.13 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:y P:z P:z S P:z P:y P:y P:y P:x P:y P:x -9.955 -6.581 -5.048 -9.955 -9.955 -6.581 -9.955 -5.048 -5.048 -5.048 -9.955 -9.955 -9.955 1.33 1.00 0.67 1.33 1.33 1.00 1.33 0.67 0.67 0.67 1.33 1.33 1.33 260 67 63 269 270 74 248 4 57 60 269 248 260 O H C O O H O C C C O O O -10.499 2.00 1096 A 4.45 3.13 2.55 2.54 2.28 2.22 1.93 1.55 1.29 1.16 1.16 1.15 1.14 1.14 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:z S P:z P:z S P:z P:x P:x P:y P:x P:x S P:y P:z -6.581 -6.581 -5.048 -6.581 -5.048 -9.955 -6.581 -9.955 -9.955 -5.048 -5.048 -9.955 -9.955 -6.581 -5.048 -5.048 1.00 1.00 0.67 1.00 0.67 1.33 1.00 1.33 1.33 0.67 0.67 1.33 1.33 1.00 0.67 0.67 138 131 30 144 27 216 155 270 229 23 50 243 223 153 33 33 H H C H C O H O O C C O O H C C -10.493 2.00 1097 A 7.23 5.19 4.64 3.58 3.45 2.93 1.94 1.44 1.27 1.10 1.07 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 2 1 S P:z S S P:z P:z P:z S P:z P:x S P:z S -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -9.955 -6.581 -9.955 -5.048 -6.581 5.519 -6.581 1.00 0.67 1.00 1.00 0.67 0.67 1.33 1.00 1.33 0.67 1.00 0.00 1.00 138 30 144 131 27 33 270 155 269 30 125 30 137 H C H H C C O H O C H C H -10.490 2.00 1098 A 2.35 1.82 1.75 1.71 1.53 1.50 1.38 1.35 1.33 1.30 1.27 1.26 1.22 1.21 1.11 1.11 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 P:z S S S P:z P:x P:z P:z P:x S P:x P:z P:z S S S P:x P:x P:z P:z -9.955 -6.581 -6.581 -6.581 -5.048 -9.955 -5.048 -9.955 -5.048 -6.581 -9.955 -9.955 -5.048 -6.581 -6.581 -6.581 -9.955 -5.048 -5.048 -5.048 1.33 1.00 1.00 1.00 0.67 1.33 0.67 1.33 0.67 1.00 1.33 1.33 0.67 1.00 1.00 1.00 1.33 0.67 0.67 0.67 215 138 103 191 54 258 53 247 7 189 229 237 30 111 131 144 242 17 52 27 O H H H C O C O C H O O C H H H O C C C -10.482 2.00 1099 A 5.64 4.88 4.39 4.17 3.10 2.35 2.24 2.19 2.06 1.36 1.35 1.18 1.15 1.09 1.08 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 S P:z P:z S P:z P:x S S P:x P:x S S S P:x P:z S P:x -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -9.955 -6.581 -6.581 -6.581 -5.048 5.519 -6.581 -9.955 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.33 1.00 1.00 1.00 0.67 0.00 1.00 1.33 191 54 53 189 52 53 188 193 52 258 68 67 77 63 53 155 229 H C C H C C H H C O H H H C C H O -10.471 2.00 1100 A 3.02 2.06 2.01 1.76 1.67 1.33 1.29 1.28 1.14 1.06 1 1 1 1 1 1 1 1 1 1 P:x P:z S P:z P:y P:z P:z S P:y S -9.955 -9.955 -6.581 -9.955 -5.048 -9.955 -9.955 -6.581 -5.048 -6.581 1.33 1.33 1.00 1.33 0.67 1.33 1.33 1.00 0.67 1.00 223 216 67 248 63 231 260 74 15 156 O O H O C O O H C H -10.464 2.00 1101 A 5.59 3.51 3.17 2.92 2.85 2.65 2.30 2.24 1.95 1.90 1.72 1.70 1.68 1.60 1.38 1.38 1.34 1.24 1.13 1.05 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 S S S S S P:z P:y P:x S S S P:z P:y P:z P:z P:y P:z P:y P:x P:y P:z P:x -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -9.955 -6.581 -6.581 -6.581 -9.955 -5.048 -9.955 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -9.955 -5.048 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.33 1.00 1.00 1.00 1.33 0.67 1.33 0.67 0.67 0.67 0.67 0.67 0.67 1.33 0.67 155 156 153 67 157 37 63 232 154 74 158 242 37 270 36 4 38 57 37 60 260 51 H H H H H C C O H H H O C O C C C C C C O C -10.446 2.00 1102 A 2.79 2.60 2.07 2.04 1.68 1.66 1.37 1.34 1.31 1.26 1.18 1.17 1.17 1.17 1.13 1.06 1.02 1.02 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 S S P:z S P:y P:y S S P:x P:z S P:y P:x -5.048 -5.048 -9.955 -9.955 -9.955 -6.581 -6.581 -9.955 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -9.955 -6.581 -9.955 -5.048 0.67 0.67 1.33 1.33 1.33 1.00 1.00 1.33 1.00 0.67 0.67 1.00 1.00 0.67 1.33 1.00 1.33 0.67 15 18 248 260 254 114 67 269 115 8 63 99 100 7 260 108 271 17 C C O O O H H O H C C H H C O H O C -10.425 2.00 1103 A 4.29 3.96 2.82 2.40 2.24 1.94 1.93 1.86 1.84 1.78 1.70 1.54 1.50 1.45 1.40 1.37 1.31 1.08 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 P:z S S P:x P:x P:y P:x P:z P:z P:y P:y P:z P:x P:x P:z P:z P:z P:z P:x D:xz -9.955 -6.581 -6.581 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -5.048 -5.048 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 1.33 1.00 1.00 1.33 1.33 0.67 1.33 1.33 1.33 0.67 0.67 1.33 1.33 0.67 1.33 1.33 1.33 1.33 1.33 0.80 270 137 143 269 251 30 248 254 243 24 33 256 242 30 223 237 266 225 235 286 O H H O O C O O O C C O O C O O O O O W -10.394 2.00 1104 A 6.80 6.10 5.52 2.49 1.51 1.43 1.36 1.35 1.26 1.25 1.18 1.17 1.15 1.09 1.06 1.04 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 3 1 1 3 1 1 1 P:z P:z P:x P:y P:y P:y P:y P:y P:y P:y P:x D:yz P:z P:y 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 -4.382 -9.955 -9.955 -7.047 -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 0.80 1.33 1.33 1.33 1.33 1.33 1.33 248 270 248 261 254 232 270 243 248 226 254 284 260 240 274 272 244 252 O O O O O O O O O O O W O O Se O O O -10.381 2.00 1105 A 9.08 5.54 4.07 4.03 3.08 2.94 1.82 1.79 1.44 1.37 1.37 1.09 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x P:y P:y P:y P:y P:x P:x P:x S S P:z -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -9.955 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.33 137 143 30 30 24 33 27 33 27 24 127 145 270 H H C C C C C C C C H H O -10.362 2.00 1106 A 4.38 2.35 2.34 2.32 2.11 2.06 1.99 1.67 1.64 1.64 1.44 1.19 1.16 1.12 1.05 1.02 1.01 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:z P:x P:y D:yz P:y P:z P:y P:y S P:x P:z P:y P:y -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -5.048 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 1.33 1.33 0.67 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.67 1.33 1.00 1.33 1.33 1.33 1.33 231 242 43 269 231 242 260 278 254 217 49 216 167 254 249 223 248 O O C O O O O W O O C O H O O O O -10.331 2.00 1107 A 6.60 6.33 5.72 5.17 4.25 3.59 3.49 1.92 1.59 1.36 1.35 1.26 1.22 1.17 1.08 1.02 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 P:z S P:z S S P:z P:y S P:y P:y P:z P:y P:y S P:y P:x -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 5.519 -5.048 -5.048 -6.581 -7.353 -5.048 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.00 0.67 0.67 1.00 1.00 0.67 9 101 16 109 108 12 12 95 9 15 9 18 16 98 209 14 C H C H H C C H C C C C C H N C -10.320 2.00 1108 A 5.36 3.23 3.16 2.38 1.63 1.49 1.43 1.41 1.40 1.38 1.15 1.11 1.08 1.07 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S S P:x P:z S P:y S S P:z P:z P:z P:x S P:y -5.048 -5.048 -6.581 -6.581 -9.955 -9.955 -6.581 -9.955 -6.581 -6.581 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 0.67 0.67 1.00 1.00 1.33 1.33 1.00 1.33 1.00 1.00 1.33 1.33 1.33 1.33 1.00 1.33 43 49 168 167 251 255 179 270 181 162 237 263 221 260 161 232 C C H H O O H O H H O O O O H O -10.314 2.00 1109 A 5.67 4.98 3.71 3.64 3.58 3.21 2.91 2.58 2.43 2.27 1.44 1.43 1.11 1.07 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:z S P:x P:y P:y P:x P:x P:x S S P:x P:z P:y -6.581 -5.048 -9.955 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -9.955 -6.581 -6.581 -5.048 -9.955 -5.048 1.00 0.67 1.33 1.00 0.67 0.67 0.67 0.67 0.67 1.33 1.00 1.00 0.67 1.33 0.67 170 50 242 184 44 44 47 47 50 232 164 169 41 216 43 H C O H C C C C C O H H C O C -10.290 2.00 1110 A 3.89 2.94 2.83 2.49 2.30 2.05 2.02 2.01 1.90 1.90 1.86 1.86 1.81 1.65 1.62 1.45 1.43 1.31 1.28 1.26 1.25 1.05 1.05 1.05 1.01 1 1 1 1 1 1 1 1 1 1 3 1 1 1 3 1 3 1 1 1 3 1 1 1 1 P:x P:y P:x P:x P:z P:y P:z P:z P:y P:z D:z2 P:z P:x P:x D:yz P:y D:xz P:z P:z P:z D:xz P:y 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 -4.382 -9.955 -9.955 -9.955 -4.382 -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 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 245 235 262 233 240 219 214 246 236 222 289 227 226 241 279 265 290 228 226 262 281 264 263 240 253 O O O O O O O O O O W O O O W O W O O O W O O O O -10.265 2.00 1111 A 2.48 2.34 2.23 1.99 1.81 1.79 1.74 1.69 1.57 1.56 1.51 1.44 1.41 1.37 1.32 1.31 1.31 1.29 1.26 1.24 1.13 1.12 1.07 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:z P:z P:x P:z P:y P:x P:y P:x P:x P:x D:z2 P:z P:y P:y P:y P:x P:y P:z P:y P:z S -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -6.581 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.00 223 224 249 263 221 213 255 218 215 216 257 214 228 285 234 237 250 243 241 225 231 53 244 192 O O O O O O O O O O O O O W O O O O O O O C O H -10.251 2.00 1112 A 6.63 3.49 2.09 2.07 1.98 1.92 1.77 1.71 1.60 1.59 1.57 1.41 1.34 1.20 1.07 1.06 1.06 1 1 1 1 1 1 1 1 1 3 1 1 3 1 1 1 1 P:y P:y P:z P:x P:y P:y P:x P:y P:y D:xy P:y P:z D:yz P:y P:z P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -5.048 -9.955 -4.382 -9.955 -9.955 -9.955 -5.048 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.67 1.33 0.80 1.33 1.33 1.33 0.67 256 225 271 217 270 266 259 261 254 287 43 234 277 251 255 237 49 O O O O O O O O O W C O W O O O C -10.245 2.00 1113 A 6.18 5.89 3.49 3.35 3.27 3.22 3.04 2.93 2.83 2.76 1.88 1.57 1.25 1.19 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S S P:z P:y P:y P:y P:z S S S P:y P:z P:z P:z S -5.048 -6.581 -6.581 -5.048 -5.048 -9.955 -9.955 -5.048 -6.581 -6.581 -6.581 -5.048 -9.955 -9.955 -5.048 -6.581 0.67 1.00 1.00 0.67 0.67 1.33 1.33 0.67 1.00 1.00 1.00 0.67 1.33 1.33 0.67 1.00 53 192 190 62 52 251 219 3 194 191 189 54 224 263 59 66 C H H C C O O C H H H C O O C H -10.234 2.00 1114 A 4.09 3.90 3.42 3.34 2.51 1.62 1.60 1.59 1.52 1.51 1.43 1.33 1.24 1.15 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 P:y P:y P:y P:y P:x P:y S P:z P:y P:y P:x P:y P:y D:yz P:z -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -5.048 1.33 1.33 1.33 1.33 1.33 0.67 1.00 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.67 251 266 237 219 272 53 192 234 260 248 233 269 216 284 62 O O O O O C H O O O O O O W C -10.226 2.00 1115 A 11.27 9.88 5.33 5.13 3.63 3.47 3.44 3.22 2.91 2.54 2.09 1.96 1.69 1.60 1.39 1.26 1.24 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 P:z P:z S P:z S S P:y P:y S S S P:z P:y P:z P:y 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 5.519 -5.048 -6.581 5.519 -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 0.00 0.67 1.00 0.00 1.00 32 35 141 29 142 150 21 20 151 135 136 26 22 32 23 149 35 120 C C H C H H C C H H H C C C C H C H -10.212 2.00 1116 A 9.50 7.16 5.85 5.55 4.99 4.08 3.60 3.37 3.33 3.25 2.90 2.55 1.51 1.17 1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 S S S P:y S P:z P:z P:z P:x P:x P:y P:y S P:x P:y P:y -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 -5.048 -9.955 5.519 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 0.67 1.33 0.00 176 183 184 44 169 47 50 44 50 47 47 50 163 44 266 47 H H H C H C C C C C C C H C O C -10.183 2.00 1117 A 7.76 6.44 4.86 3.78 3.68 3.25 2.90 2.40 2.39 2.08 2.04 2.00 1.95 1.75 1.55 1.52 1.52 1.51 1.46 1.41 1.32 1.29 1.18 1.16 1.13 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 2 P:z P:z S P:y P:z P:z S S S P:z S S S P:z S S P:x P:z S P:y S P:x P:x P:y S P:z P:x P:z -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -7.353 -5.048 5.519 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.00 62 3 192 53 59 56 190 194 191 54 65 66 188 53 193 73 54 52 204 52 203 53 52 54 189 212 55 62 C C H C C C H H H C H H H C H H C C H C H C C C H N C C -10.151 2.00 1118 A 5.54 5.25 4.50 4.09 4.00 3.89 3.13 3.06 2.94 2.75 2.69 2.63 2.55 2.35 2.24 2.21 2.17 2.02 1.96 1.75 1.72 1.41 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 2 P:y P:y P:z S P:z S P:y S P:z S S P:y P:y S P:y S S S S S P:y P:y P:y P:z -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -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 -5.048 -5.048 5.519 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 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.00 21 20 22 119 21 120 34 118 20 116 117 22 35 149 32 141 146 121 150 122 29 28 31 21 C C C H C H C H C H H C C H C H H H H H C C C C -10.142 2.00 1119 A 2.89 2.71 2.71 2.46 2.43 2.38 2.20 1.97 1.93 1.93 1.92 1.70 1.70 1.59 1.48 1.39 1.29 1.26 1.26 1.17 1.14 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:z P:x P:z P:x P:x P:x P:z P:z P:x P:x P:z P:x P:x P:x P:z P:x 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 254 223 231 261 270 232 260 243 242 248 227 216 226 221 240 269 213 213 241 216 240 248 O O O O O O O O O O O O O O O O O O O O O O -10.108 2.00 1120 A 4.30 3.89 3.59 3.39 3.29 2.85 2.68 2.53 2.19 1.94 1.78 1.64 1.36 1.36 1.27 1.21 1.06 1.05 1.01 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 S P:z P:y P:x S S P:x P:x S P:y P:y S P:z P:y P:z -5.048 -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 -9.955 -6.581 -5.048 -9.955 -9.955 0.67 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 1.33 1.00 0.67 1.33 1.33 19 13 86 82 102 10 9 13 107 101 19 10 96 16 238 109 9 269 247 C C H H H C C C H H C C H C O H C O O -10.080 2.00 1121 A 6.48 6.22 5.16 5.11 4.95 4.65 4.50 3.61 3.22 3.10 2.96 2.84 2.35 1.90 1.84 1.41 1.41 1.39 1.26 1.11 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 S S S P:z P:y P:z S P:x S S S P:y P:z P:x P:z P:x S -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 5.519 -5.048 -5.048 -5.048 -6.581 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.00 0.67 0.67 0.67 1.00 13 19 82 101 102 86 10 9 9 107 13 109 95 96 16 10 19 16 10 88 C C H H H H C C C H C H H H C C C C C H -10.061 2.00 1122 A 8.86 7.18 5.71 5.55 3.68 3.18 1.48 1.42 1.32 1.23 1.20 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:z P:z S S P:y P:y P:x P:x P:z P:x P:z -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -9.955 -5.048 -5.048 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.33 0.67 0.67 175 182 50 47 176 183 47 50 41 50 242 47 41 H H C C H H C C C C O C C -10.059 2.00 1123 A 5.14 4.74 3.89 3.31 2.52 1.92 1.51 1.45 1.28 1.21 1.14 1.12 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:x P:x S P:y S S S S P:x S -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -9.955 -6.581 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.33 1.00 59 72 3 62 102 9 96 107 66 71 232 101 C H C C H C H H H H O H -10.039 2.00 1124 A 3.34 3.13 2.67 2.44 2.43 2.41 1.84 1.66 1.65 1.59 1.59 1.56 1.51 1.50 1.37 1.36 1.33 1.16 1.14 1.11 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 P:x P:y P:y P:x P:y P:y P:x P:x P:x P:x P:y P:z P:x P:y P:x P:y P:x P:x P:x 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 -5.048 -5.048 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 0.67 1.33 215 221 227 259 234 255 223 247 214 230 230 247 246 224 224 263 272 245 217 11 18 263 O O O O O O O O O O O O O O O O O O O C C O -10.028 2.00 1125 A 5.41 4.59 4.08 4.05 3.89 2.44 2.30 2.14 1.69 1.63 1.48 1.44 1.36 1.36 1.33 1.26 1.19 1.13 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:x S P:x P:z P:x P:z P:y P:y P:y P:y S P:y P:x P:z S P:z P:z P:y P:x -5.048 -6.581 -5.048 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 5.519 0.67 1.00 0.67 1.33 0.67 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.00 1.33 1.33 1.33 0.00 59 72 3 230 62 259 241 226 233 272 65 245 229 258 73 228 234 262 62 C H C O C O O O O O H O O O H O O O C -10.020 2.00 1126 A 2.27 2.22 2.07 2.05 1.99 1.70 1.54 1.51 1.47 1.46 1.44 1.38 1.32 1.31 1.23 1.22 1.20 1.16 1.16 1.10 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 P:y P:x P:y P:x S S P:x P:z P:x S P:y P:y P:z S P:y S P:x P:y P:z P:y S P:y -9.955 -9.955 -9.955 -9.955 -6.581 -6.581 -5.048 -9.955 -9.955 -6.581 -9.955 -5.048 -5.048 -6.581 -9.955 -6.581 -5.048 -9.955 -5.048 -9.955 -6.581 -9.955 1.33 1.33 1.33 1.33 1.00 1.00 0.67 1.33 1.33 1.00 1.33 0.67 0.67 1.00 1.33 1.00 0.67 1.33 0.67 1.33 1.00 1.33 247 229 238 258 102 65 59 243 220 96 260 9 11 73 244 72 62 226 18 220 107 223 O O O O H H C O O H O C C H O H C O C O H O -10.011 2.00 1127 A 4.72 4.47 3.40 2.90 2.63 2.55 2.37 2.33 1.95 1.82 1.58 1.47 1.45 1.25 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:z P:x S P:z S P:y P:y P:y P:x P:z P:z P:y -5.048 -5.048 -5.048 -9.955 -5.048 -6.581 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 0.67 0.67 0.67 1.33 0.67 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 11 18 18 247 11 115 215 106 249 213 240 253 258 229 255 C C C O C H O H O O O O O O O -9.983 2.00 1128 A 2.96 2.26 1.98 1.86 1.82 1.79 1.76 1.60 1.55 1.47 1.42 1.40 1.34 1.33 1.31 1.25 1.16 1.15 1.15 1.11 1.11 1.10 1.08 1.08 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 1 1 1 1 1 1 1 1 P:x S P:x P:z S P:x P:z P:x P:y S P:z P:x P:z P:y P:y P:x P:x P:x P:y P:z P:z P:z P:y P:x P:z P:z P:x -9.955 -6.581 -9.955 -9.955 -6.581 -5.048 -9.955 -9.955 -9.955 -6.581 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 1.33 1.00 1.33 1.33 1.00 0.67 1.33 1.33 1.33 1.00 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 1.33 0.67 1.33 232 175 223 239 182 41 242 230 223 117 22 247 259 220 221 220 243 238 263 50 261 231 215 234 238 47 255 O H O O H C O O O H C O O O O O O O O C O O O O O C O -9.979 2.00 1129 A 5.03 4.33 3.95 3.66 2.94 2.93 2.87 2.70 1.87 1.44 1.16 1.13 1.08 1.02 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:z P:z P:y P:y S P:y P:x P:x P:x P:x P:x P:x P:y P:z -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -9.955 -5.048 -9.955 -5.048 -5.048 -9.955 -5.048 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.33 0.67 1.33 0.67 0.67 1.33 0.67 117 22 20 21 35 29 149 32 22 243 20 220 18 29 239 26 H C C C C C H C C O C O C C O C -9.967 2.00 1130 A 2.82 2.16 1.93 1.93 1.92 1.82 1.77 1.68 1.67 1.66 1.63 1.63 1.56 1.45 1.34 1.30 1.30 1.27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y S P:y S P:x P:y P:y P:z P:z P:z P:z P:x P:z P:z P:y P:z P:z -5.048 -9.955 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -9.955 -5.048 -5.048 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -5.048 0.67 1.33 1.00 0.67 1.00 0.67 0.67 0.67 1.33 0.67 0.67 1.33 1.33 1.33 0.67 1.33 1.33 0.67 18 267 117 29 149 11 35 32 231 20 11 242 223 229 22 268 239 21 C O H C H C C C O C C O O O C O O C -9.959 2.00 1131 A 3.36 2.87 2.56 2.28 2.24 2.17 2.04 2.01 1.87 1.84 1.66 1.54 1.53 1.35 1.28 1.24 1.22 1.18 1.14 1.12 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:x P:x P:x P:z P:z P:z P:y P:z P:x S P:x P:x P:y P:z P:x S S -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -5.048 -9.955 -9.955 -6.581 -6.581 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 0.67 1.33 1.33 1.00 1.00 252 260 243 216 247 248 267 270 248 238 269 259 141 254 258 32 268 220 150 142 O O O O O O O O O O O O H O O C O O H H -9.932 2.00 1132 A 8.52 8.24 5.50 4.59 4.51 3.07 3.07 2.44 1.59 1.25 1.23 1.01 1 1 1 1 1 1 1 1 1 2 1 1 P:x S S P:x S S S P:x S P:x P:x P:y -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 5.519 -9.955 -5.048 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.00 1.33 0.67 32 142 151 35 141 136 150 29 135 32 270 34 C H H C H H H C H C O C -9.907 2.00 1133 A 6.08 6.02 5.32 5.31 4.85 4.76 4.71 4.17 3.98 3.90 3.24 2.98 2.57 2.50 1.69 1.45 1.17 1.17 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 S P:x P:x P:z S S P:x S P:y P:z P:y S S S P:y S P:x S P:z P:x -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 5.519 -6.581 5.519 -5.048 1.00 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 0.67 1.00 0.00 1.00 0.00 0.67 83 10 19 13 84 85 13 80 10 10 19 86 82 81 2 87 10 88 13 2 H C C C H H C H C C C H H H C H C H C C -9.902 2.00 1134 A 2.47 2.41 2.41 2.40 2.26 2.24 1.93 1.84 1.75 1.61 1.60 1.46 1.26 1.25 1.24 1.24 1.22 1.13 1.12 1.09 1.09 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:x P:x P:x P:x P:z P:x P:x P:z P:z S S S P:z P:z P:z P:z P:z S P:x P:z -9.955 -6.581 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -6.581 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 1.33 1.00 1.33 1.33 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.00 1.00 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 232 142 231 216 32 219 236 235 242 218 254 151 136 141 223 225 237 248 260 119 243 243 O H O O C O O O O O O H H H O O O O O H O O -9.863 2.00 1135 A 5.68 5.38 3.53 2.82 2.59 2.43 1.97 1.75 1.63 1.58 1.51 1.42 1.35 1.30 1.26 1.19 1.13 1.01 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 P:x S P:x S S S S P:x P:y P:x S S -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -9.955 -5.048 -6.581 -6.581 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.33 0.67 1.00 1.00 5 64 208 61 70 207 46 120 49 119 65 79 142 32 260 21 73 118 C C H C H H C H C H H H H C O C H H -9.854 2.00 1136 A 8.26 8.13 6.70 4.91 4.74 3.74 3.72 3.45 2.62 2.45 2.13 1.78 1.70 1.62 1.39 1.20 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x S S S S P:x P:z P:z P:x P:z S P:y P:z S S -6.581 -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 -5.048 -6.581 -6.581 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 0.67 0.67 1.00 1.00 120 119 21 118 116 122 121 20 5 64 22 21 208 21 61 70 207 H H C H H H H C C C C C H C C H H -9.832 2.00 1137 A 11.23 10.53 3.61 2.54 2.22 1.90 1.77 1.59 1.36 1.31 1.31 1.26 1.13 1.13 1.07 1.03 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 P:x P:x P:x P:x S P:x P:x S P:x P:y P:z S P:y P:y S S -5.048 -5.048 -5.048 -5.048 -6.581 -9.955 5.519 -6.581 5.519 -9.955 -5.048 -6.581 -5.048 -9.955 -6.581 -6.581 0.67 0.67 0.67 0.67 1.00 1.33 0.00 1.00 0.00 1.33 0.67 1.00 0.67 1.33 1.00 1.00 46 49 40 43 180 220 49 173 46 216 49 174 46 238 181 179 C C C C H O C H C O C H C O H H -9.811 2.00 1138 A 3.77 3.20 3.07 2.47 2.09 2.00 1.92 1.67 1.54 1.49 1.48 1.28 1.25 1.22 1.19 1.17 1.17 1.15 1.13 1.13 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 P:z P:y P:y P:y P:z P:x P:y P:z P:z P:z P:y P:x S P:z P:z P:z P:y P:x P:z P:y P:z P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -5.048 -9.955 -9.955 -6.581 -5.048 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -5.048 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 0.67 1.33 1.33 1.00 0.67 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 0.67 268 252 269 270 242 261 261 5 231 64 260 223 208 61 238 239 243 46 263 267 216 242 49 O O O O O O O C O C O O H C O O O C O O O O C -9.801 2.00 1139 A 3.93 2.63 2.32 2.29 2.05 1.80 1.79 1.77 1.48 1.47 1.45 1.45 1.34 1.33 1.31 1.16 1.13 1.05 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:z P:x P:z P:y P:y P:x P:z P:y P:x P:x 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 -5.048 -9.955 -5.048 -9.955 -5.048 -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 0.67 1.33 1.33 248 270 251 269 267 264 255 223 254 254 265 239 260 49 250 46 261 64 252 216 O O O O O O O O O O O O O C O C O C O O -9.789 2.00 1140 A 5.67 5.20 4.46 2.93 2.76 2.28 2.12 1.96 1.87 1.80 1.66 1.61 1.49 1.47 1.45 1.27 1.10 1.09 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S S S S P:y P:z S P:z S P:z P:x P:z P:y P:x P:x P:z P:x S -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -9.955 -6.581 -9.955 -6.581 -9.955 -5.048 -9.955 -5.048 -5.048 -5.048 -9.955 -9.955 -6.581 0.67 1.00 1.00 1.00 1.00 0.67 1.33 1.00 1.33 1.00 1.33 0.67 1.33 0.67 0.67 0.67 1.33 1.33 1.00 10 84 83 80 81 19 269 85 268 113 261 10 270 2 15 18 266 243 77 C H H H H C O H O H O C O C C C O O H -9.778 2.00 1141 A 6.47 5.22 4.87 3.38 2.64 2.59 1.71 1.70 1.57 1.41 1.38 1.26 1.12 1.05 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S S S P:y S P:y S P:z P:z P:x P:x S P:y P:z -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -9.955 -9.955 -5.048 -9.955 -6.581 -9.955 -9.955 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.33 1.33 0.67 1.33 1.00 1.33 1.33 10 83 84 80 19 81 2 85 261 266 10 264 113 238 254 C H H H C H C H O O C O H O O -9.769 2.00 1142 A 8.97 8.95 8.75 8.43 2.69 2.56 2.55 2.41 2.16 1.55 1.46 1.43 1.10 1.07 1 1 1 1 1 1 1 1 2 1 1 1 2 1 P:y S P:y P:y P:z S S S P:y S P:y S P:y S -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 5.519 -6.581 -7.353 -6.581 5.519 -6.581 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 64 77 5 61 61 69 79 70 64 78 212 65 61 207 C H C C C H H H C H N H C H -9.754 2.00 1143 A 10.12 6.68 6.26 5.87 5.05 4.65 4.54 3.71 3.58 3.48 2.35 1.68 1.51 1.51 1.43 1.37 1.23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:y S P:y S S P:z P:x P:y P:z S P:x S P:x S P:z S P:y -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 5.519 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.00 48 172 51 171 178 51 51 45 48 187 48 185 45 165 45 166 48 C H C H H C C C C H C H C H C H C -9.744 2.00 1144 A 6.96 5.70 4.15 3.35 3.16 2.85 2.32 2.20 2.05 2.04 1.97 1.82 1.81 1.63 1.51 1.48 1.30 1.28 1.18 1.10 1.09 1.02 1.00 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:x P:x P:z P:x P:z P:z S P:y P:x S S S P:x S S P:x S P:x S S S S -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 5.519 -6.581 -6.581 -6.581 -6.581 1.00 0.67 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 0.67 1.00 0.00 1.00 1.00 1.00 1.00 113 15 18 18 11 11 15 106 10 31 115 140 84 34 83 133 28 105 11 114 81 148 80 H C C C C C C H C C H H H C H H C H C H H H H -9.722 2.00 1145 A 9.36 8.47 6.17 4.36 4.30 4.18 4.16 3.56 3.21 1.66 1.34 1.32 1.24 1.17 1.12 1.12 1.11 1.11 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 P:y S S S P:y S P:y S S P:z P:x P:y S P:z S P:z S P:z -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -9.955 -5.048 5.519 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.33 0.67 0.00 1.00 0.67 1.00 0.67 1.00 0.67 62 66 65 204 59 71 3 73 203 215 64 62 70 61 198 5 69 64 C H H H C H C H H O C C H C H C H C -9.712 2.00 1146 A 5.00 4.03 3.58 3.11 3.05 3.00 2.37 2.14 2.12 1.97 1.86 1.63 1.60 1.48 1.47 1.36 1.32 1.27 1.09 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 P:x P:x S P:x S S P:x P:z S P:z S P:x P:x S P:z P:x P:z S S P:x P:z -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -9.955 -9.955 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -9.955 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.33 1.33 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.33 31 34 140 28 133 113 15 18 134 11 148 231 268 106 15 18 31 115 139 11 226 C C H C H H C C H C H O O H C C C H H C O -9.631 2.00 1147 A 4.66 4.41 4.35 3.69 3.57 3.26 2.61 2.43 1.95 1.90 1.83 1.80 1.78 1.74 1.73 1.59 1.42 1.27 1.15 1.15 1.12 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 S S P:z P:y P:x P:z P:z S P:z P:z P:x S P:z P:y P:y S S -5.048 -5.048 -5.048 -9.955 -6.581 -6.581 -5.048 -5.048 -9.955 -5.048 -9.955 -6.581 -9.955 -9.955 -9.955 -6.581 -5.048 -9.955 -9.955 -6.581 -6.581 0.67 0.67 0.67 1.33 1.00 1.00 0.67 0.67 1.33 0.67 1.33 1.00 1.33 1.33 1.33 1.00 0.67 1.33 1.33 1.00 1.00 31 34 28 238 134 146 34 31 238 28 223 133 216 220 223 140 25 252 231 139 128 C C C O H H C C O C O H O O O H C O O H H -9.620 2.00 1148 A 3.86 3.64 2.48 2.47 2.18 2.06 2.01 1.99 1.94 1.83 1.82 1.76 1.68 1.63 1.55 1.32 1.19 1.14 1.12 1.10 1.04 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 P:x P:y P:x P:x P:z P:y P:x P:y S P:y P:z P:x P:x S S P:x P:x P:x P:z P:x P:x P:z P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -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 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 0.67 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 1.33 1.33 1.33 269 239 268 261 227 242 64 267 69 232 234 260 5 78 185 222 267 254 244 244 215 224 247 O O O O O O C O H O O O C H H O O O O O O O O -9.595 2.00 1149 A 7.19 6.14 5.48 4.95 4.05 2.89 2.41 2.25 1.60 1.53 1.45 1.40 1.30 1.27 1.23 1.08 1.00 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:y P:x S P:z P:z P:z P:x S P:y S P:y -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -9.955 -5.048 -6.581 -9.955 -9.955 -9.955 -5.048 -6.581 -5.048 -6.581 -9.955 0.67 1.00 0.67 1.00 1.00 1.00 1.33 0.67 1.00 1.33 1.33 1.33 0.67 1.00 0.67 1.00 1.33 64 69 5 78 70 79 239 58 185 243 220 216 61 208 51 66 242 C H C H H H O C H O O O C H C H O -9.583 2.00 1150 A 2.64 2.23 1.94 1.82 1.74 1.73 1.73 1.65 1.48 1.47 1.47 1.44 1.43 1.36 1.21 1.18 1.14 1.12 1.12 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 P:x S P:x P:z P:y S P:y P:y P:x S S P:y P:x P:z P:y P:x P:y P:x P:z P:x S -5.048 -6.581 -5.048 -9.955 -9.955 -6.581 -5.048 -5.048 -9.955 -6.581 -6.581 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 0.67 1.00 0.67 1.33 1.33 1.00 0.67 0.67 1.33 1.00 1.00 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 1.33 1.00 64 69 5 216 270 78 28 34 262 70 134 248 241 243 31 228 246 245 220 226 79 C H C O O H C C O H H O O O C O O O O O H -9.574 2.00 1151 A 6.76 6.11 4.84 4.44 3.64 3.12 3.02 2.00 1.97 1.84 1.77 1.38 1.21 1.15 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:y P:x S S P:x P:y S P:x P:y P:y P:x S S P:x P:x -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -9.955 -9.955 -5.048 -5.048 -6.581 -6.581 -9.955 5.519 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.33 1.33 0.67 0.67 1.00 1.00 1.33 0.00 28 31 146 139 34 31 147 260 267 34 28 140 133 223 31 C C H H C C H O O C C H H O C -9.561 2.00 1152 A 2.64 2.60 2.44 2.41 2.39 1.83 1.78 1.75 1.74 1.65 1.49 1.44 1.39 1.33 1.26 1.23 1.21 1.20 1.09 1.08 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 P:x S P:y P:y P:x S S P:z P:z P:y P:x P:y P:z P:x S P:z P:z S S P:x P:x P:x -9.955 -6.581 -5.048 -9.955 -9.955 -6.581 -6.581 -5.048 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -6.581 -6.581 -9.955 -9.955 -5.048 1.33 1.00 0.67 1.33 1.33 1.00 1.00 0.67 1.33 0.67 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.00 1.33 1.33 0.67 268 185 51 236 261 186 177 51 243 48 254 265 253 267 181 220 231 173 105 253 241 45 O H C O O H H C O C O O O O H O O H H O O C -9.534 2.00 1153 A 3.86 3.36 3.10 3.04 2.49 2.05 2.00 1.89 1.84 1.81 1.74 1.67 1.61 1.60 1.49 1.46 1.46 1.43 1.31 1.29 1.24 1.09 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 P:z P:y P:z S P:y S P:y S P:z P:x P:x P:x P:z P:y P:y S P:y P:z P:y P:y P:x P:x P:y P:z -9.955 -9.955 -9.955 -6.581 -9.955 -6.581 -5.048 -6.581 -9.955 -5.048 -9.955 -5.048 -5.048 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.00 1.33 1.00 0.67 1.00 1.33 0.67 1.33 0.67 0.67 1.33 1.33 1.00 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 220 239 216 185 236 178 51 187 243 45 220 51 49 265 232 180 270 223 243 48 242 232 216 232 O O O H O H C H O C O C C O O H O O O C O O O O -9.527 2.00 1154 A 3.90 3.27 3.25 3.09 2.50 2.42 1.96 1.71 1.65 1.55 1.42 1.39 1.22 1.22 1.20 1.17 1.16 1.13 1.08 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 P:y P:y P:y P:z P:z P:z P:y P:x P:y P:x P:y P:y P:y P:z P:z P:z S -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -5.048 -6.581 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 0.67 1.00 235 242 228 269 231 264 246 214 264 220 250 218 266 260 250 11 243 251 49 105 O O O O O O O O O O O O O O O C O O C H -9.525 2.00 1155 A 3.98 3.34 2.94 2.72 2.67 2.61 2.42 2.30 2.21 2.14 2.09 2.04 1.92 1.84 1.74 1.48 1.34 1.25 1.24 1.21 1.17 1.15 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 1 1 1 1 1 P:y P:z P:y P:x P:y P:y P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x P:y P:z P:z P:z P:z 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 -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 1.33 235 268 265 269 264 252 252 214 246 248 260 269 270 238 261 268 246 254 264 220 253 236 267 223 266 O O O O O O O O O O O O O O O O O O O O O O O O O -9.498 2.00 1156 A 5.49 3.92 2.95 2.19 2.16 2.11 2.06 1.70 1.53 1.50 1.40 1.38 1.36 1.23 1.18 1.18 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:y P:y P:x P:y P:y P:y P:x P:y P:y P:z S 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 -5.048 -9.955 -9.955 -9.955 -6.581 -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 1.00 1.33 1.33 1.33 1.33 250 218 257 253 254 228 248 216 222 64 246 223 235 70 236 260 271 265 O O O O O O O O O C O O O H O O O O -9.466 2.00 1157 A 6.84 6.35 5.78 3.70 3.59 3.50 3.28 2.35 2.13 2.09 1.85 1.76 1.71 1.52 1.33 1.32 1.21 1.19 1.18 1.18 1.11 1.08 1.07 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 S P:z P:z S S P:z S P:y P:x S P:x S P:y P:y P:z P:y S P:y P:z S P:z P:z P:x P:x -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 5.519 -5.048 -6.581 -5.048 -7.353 -6.581 -5.048 -5.048 -9.955 -5.048 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.33 0.67 180 49 43 185 181 46 173 11 45 106 51 105 49 51 46 18 115 46 211 114 45 51 269 48 H C C H H C H C C H C H C C C C H C N H C C O C -9.456 2.00 1158 A 7.10 5.57 5.47 4.73 4.66 4.20 4.10 3.87 3.25 2.79 2.39 2.14 1.81 1.69 1.49 1.27 1.16 1.08 1.08 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:y S S P:z S P:z P:y S S P:z S S P:x P:y P:x S P:x S S P:y -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -9.955 -5.048 -9.955 -6.581 -9.955 -6.581 -6.581 5.519 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.33 0.67 1.33 1.00 1.33 1.00 1.00 0.00 11 105 106 49 180 43 18 114 115 46 99 100 238 15 223 174 232 181 179 11 C H H C H C C H H C H H O C O H O H H C -9.410 2.00 1159 A 5.15 3.68 3.64 3.47 3.31 3.02 2.62 2.44 2.07 2.05 2.04 1.92 1.84 1.82 1.75 1.47 1.42 1.35 1.33 1.32 1.23 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 P:z P:x P:x P:z P:x P:x P:y P:x P:z P:z S S P:x P:z P:x P:y P:y P:x P:z S P:x S P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -6.581 -6.581 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -6.581 -9.955 -6.581 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.00 1.00 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.00 1.33 1.00 1.33 239 238 232 267 220 252 11 223 260 270 106 105 260 242 239 18 239 270 254 114 248 115 238 O O O O O O C O O O H H O O O C O O O H O H O -9.381 2.00 1160 A 6.29 4.92 4.66 3.45 3.12 3.10 3.03 2.18 1.92 1.88 1.62 1.57 1.50 1.42 1.41 1.37 1.34 1.24 1.24 1.14 1.13 1.09 1.08 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 P:y P:y P:y P:z S S P:y S S P:z P:x P:x P:x P:x P:y P:z P:z P:z P:y P:z P:z P:z P:y P:x P:y -9.955 -9.955 -9.955 -5.048 -6.581 -6.581 -9.955 -6.581 -6.581 -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 -9.955 -9.955 -5.048 1.33 1.33 1.33 0.67 1.00 1.00 1.33 1.00 1.00 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 1.33 1.33 0.67 252 239 267 31 140 139 238 148 147 248 258 254 231 267 31 254 215 34 236 239 238 240 242 242 28 O O O C H H O H H O O O O O C O O C O O O O O O C -9.357 2.00 1161 A 7.30 6.37 5.61 4.85 4.11 4.04 3.97 2.56 2.09 1.62 1.56 1.34 1.22 1.16 1.11 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S P:y P:y S S P:z P:y P:y S P:y P:x P:y P:x P:z S -5.048 -6.581 -6.581 -9.955 -9.955 -6.581 -6.581 -5.048 -5.048 -9.955 -6.581 -5.048 -9.955 -5.048 -5.048 -5.048 -6.581 0.67 1.00 1.00 1.33 1.33 1.00 1.00 0.67 0.67 1.33 1.00 0.67 1.33 0.67 0.67 0.67 1.00 31 139 140 239 238 147 148 34 31 267 134 34 231 28 31 25 133 C H H O O H H C C O H C O C C C H -9.335 2.00 1162 A 8.22 7.46 5.68 5.33 4.88 4.50 4.25 4.19 2.09 1.95 1.90 1.89 1.46 1.40 1.39 1.38 1.32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:z P:x P:z P:x P:y P:y S S P:x P:y S S P:x -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -9.955 -6.581 -6.581 -9.955 -5.048 -6.581 -6.581 -9.955 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.33 1.00 1.00 1.33 0.67 1.00 1.00 1.33 177 186 187 178 51 51 48 48 49 252 179 174 261 46 181 173 268 H H H H C C C C C O H H O C H H O -9.287 2.00 1163 A 8.85 8.42 7.67 7.29 7.08 6.29 2.78 2.46 2.38 1.68 1.50 1.48 1.32 1.25 1.20 1.12 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 S P:y S S P:y S S S P:z P:y S P:y P:z S P:x P:x -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -9.955 -5.048 -6.581 5.519 -9.955 -6.581 -5.048 -5.048 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.33 0.67 1.00 0.00 1.33 1.00 0.67 0.67 174 49 173 179 46 181 168 167 239 43 177 46 268 186 49 51 H C H H C H H H O C H C O H C C -9.236 2.00 1164 A 11.76 5.90 5.03 3.92 3.70 3.46 2.72 2.49 2.42 2.02 1.95 1.82 1.69 1.62 1.55 1.52 1.45 1.37 1.36 1.36 1.23 1.16 1.16 1.11 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 P:x P:x P:z P:x P:z P:z P:z P:y P:z P:y P:y P:y P:y P:x P:x P:x P:y P:y P:y P:x P:y P:z S P:x P:z S -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -6.581 -9.955 -9.955 -6.581 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.00 1.33 1.33 1.00 252 220 268 248 270 267 239 269 238 216 243 260 238 258 267 270 267 261 223 254 49 260 174 268 231 179 O O O O O O O O O O O O O O O O O O O O C O H O O H -9.181 2.00 1165 A 6.05 5.98 5.91 5.53 5.32 3.55 3.54 3.18 3.12 2.95 2.24 1.77 1.62 1.47 1.39 1.22 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:x P:x P:y P:x P:y P:z P:y P:z P:y P:z P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 225 235 219 237 236 218 218 237 225 252 219 239 237 236 232 225 259 O O O O O O O O O O O O O O O O O -9.148 2.00 1166 A 10.18 7.56 5.69 3.13 3.07 2.89 2.78 2.12 1.93 1.84 1.69 1.62 1.39 1.31 1.29 1.27 1.27 1.24 1.05 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 P:x P:y P:z P:z P:y P:y P:z P:x P:z P:z P:x P:x P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 266 256 251 256 251 250 264 265 264 219 252 224 228 230 234 265 233 239 229 O O O O O O O O O O O O O O O O O O O -9.089 2.00 1167 A 3.68 3.59 3.47 3.45 3.02 2.81 2.78 2.50 2.36 2.27 2.27 2.11 1.97 1.96 1.81 1.68 1.68 1.67 1.66 1.56 1.48 1.47 1.39 1.36 1.33 1.33 1.18 1.11 1.09 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 1 P:z P:x P:x P:x P:y P:z P:z P:y P:x P:y P:z P:x P:x P:y P:y P:y P:z P:z P:x P:z P:z P:x P:x P:x P:y P:z P:z P:z P:y P:z P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 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1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 251 237 250 251 256 235 228 225 222 218 265 256 253 236 219 225 230 264 266 265 237 266 246 247 257 226 233 O O O O O O O O O O O O O O O O O O O O O O O O O O O -9.005 2.00 1169 A 4.72 3.89 3.75 3.72 3.37 2.83 2.69 2.68 2.43 2.22 2.14 2.09 2.08 1.89 1.87 1.82 1.77 1.71 1.68 1.63 1.55 1.54 1.53 1.52 1.50 1.28 1.24 1.22 1.17 1.14 1.10 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:x P:z P:x P:z P:x P:y P:x P:x P:z P:z P:x P:x P:x P:z P:z P:z P:x P:y P:x P:x P:y P:z P:x P:y P:y P:x P:y 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 -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 1.33 229 247 221 226 252 263 247 258 233 215 234 255 238 239 267 240 227 222 239 213 246 270 263 245 253 215 224 232 257 214 229 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.983 2.00 1170 A 5.21 5.05 4.29 3.55 3.43 2.17 2.13 1.85 1.74 1.72 1.69 1.63 1.60 1.60 1.53 1.53 1.51 1.48 1.41 1.38 1.35 1.35 1.26 1.25 1.25 1.19 1.18 1.13 1.11 1.10 1.07 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:y P:x P:z P:z P:x P:z P:z P:x P:y P:z P:z P:z P:y P:x P:z P:z P:y P:z P:z P:x P:x P:z P:x P:z P:z P:x P:x P:x P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -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 1.33 246 214 230 228 259 259 221 255 244 267 229 271 215 238 268 224 230 224 239 217 248 247 238 258 227 252 251 249 226 240 244 252 245 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.918 2.00 1171 A 5.51 3.29 3.18 3.15 2.89 2.87 2.63 2.55 2.44 2.40 2.37 2.32 2.14 2.13 2.10 2.10 1.98 1.97 1.93 1.77 1.75 1.67 1.54 1.49 1.43 1.42 1.27 1.18 1.17 1.14 1.12 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 P:z P:x P:z P:z P:x P:y P:x P:z P:z P:x P:z P:y P:x P:x P:y P:y P:x P:z P:y P:x P:z P:y P:x P:z P:y P:z P:y P:y P:z P:y P:x P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -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 1.33 233 224 226 263 255 257 272 262 245 234 241 245 245 241 239 228 227 227 214 221 240 224 268 272 262 244 222 268 230 252 266 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.895 2.00 1172 A 4.72 4.66 4.34 4.03 3.86 3.19 2.93 2.73 2.60 2.58 2.46 2.45 2.30 2.29 2.02 1.85 1.69 1.69 1.60 1.57 1.55 1.37 1.36 1.32 1.30 1.29 1.27 1 1 1 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:y P:x P:y P:x P:x P:x P:z P:z P:x P:y P:x P:x P:y P:y P:z P:z P:y P:z P:y P:y P:x P:x P:x P:x P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -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 1.33 244 234 253 249 222 227 221 213 271 240 263 217 255 217 263 252 226 249 267 213 246 271 237 220 238 230 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.885 2.00 1173 A 6.91 6.40 5.33 5.05 4.90 3.95 3.00 2.85 2.78 2.27 1.62 1.58 1.31 1.26 1.24 1.14 1.08 1.07 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 3 1 1 P:x P:z P:x P:z P:x P:z P:z P:x P:z P:z P:y P:x P:x P:y D:xy P:x D:yz 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 -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 0.80 1.33 1.33 262 224 271 234 245 217 255 217 272 263 271 272 255 217 287 258 277 249 271 O O O O O O O O O O O O O O W O W O O -8.825 2.00 1174 A 6.21 5.98 4.42 3.73 2.95 2.78 2.75 2.73 2.60 2.30 1.98 1.88 1.84 1.66 1.56 1.50 1.46 1.39 1.35 1.34 1.27 1.25 1.18 1.14 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 P:x P:y P:x P:y P:y P:z P:x P:z P:x P:y P:x P:y P:z P:z P:z P:x P:z P:y P:y P:z P:z P:x P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 244 257 233 222 233 222 240 223 226 253 253 263 272 249 215 257 225 262 271 255 262 266 247 263 225 232 O O O O O O O O O O O O O O O O O O O O O O O O O O -8.814 2.00 1175 A 8.96 5.56 3.44 2.87 2.31 2.27 2.18 2.17 2.12 2.10 2.02 1.61 1.60 1.58 1.56 1.55 1.55 1.50 1.45 1.40 1.40 1.30 1.30 1.27 1.24 1.16 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 1 1 1 1 1 1 1 P:y P:z P:y P:y P:y P:y P:x P:z P:z P:z P:z P:x P:y P:x P:x P:z P:x P:y P:z P:z P:x P:z P:z P:z P:x 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 -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 1.33 214 214 245 229 217 222 234 219 213 245 217 215 271 228 240 216 241 235 229 247 216 249 258 263 243 224 266 272 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.765 2.00 1176 A 5.24 4.79 4.52 3.65 3.11 2.80 2.54 2.54 2.41 2.38 2.24 2.22 2.01 1.90 1.71 1.52 1.38 1.34 1.23 1.19 1.12 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 1 1 P:y P:y P:y P:y P:y P:x P:y P:x P:z P:z P:y P:z P:x P:z P:y P:y P:y P:x P:y P:x 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 252 239 232 238 219 221 246 256 226 240 223 244 213 246 225 214 266 241 263 227 234 266 218 270 O O O O O O O O O O O O O O O O O O O O O O O O -8.755 2.00 1177 A 8.28 7.88 5.86 5.42 5.08 4.69 3.75 3.01 2.65 2.55 2.40 1.65 1.45 1.45 1.38 1.26 1.26 1.23 1.17 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:x P:x P:x P:x P:z P:z P:z P:x P:y P:x P:z P:y P:y P:x P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 257 253 222 228 253 228 258 229 222 215 230 257 259 244 228 265 247 249 253 247 O O O O O O O O O O O O O O O O O O O O -8.744 2.00 1178 A 4.47 4.41 2.99 2.66 2.65 2.06 1.86 1.82 1.81 1.81 1.80 1.78 1.71 1.68 1.56 1.51 1.48 1.41 1.34 1.34 1.33 1.31 1.25 1.24 1.20 1.17 1.13 1.08 1.08 1.08 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 P:y P:z P:y P:y P:y P:y P:x P:z P:z P:y P:y P:y P:y P:y P:z P:z P:z P:y P:y P:y P:y P:x P:z P:z P:y P:y P:x P:z 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 -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 1.33 257 246 214 246 254 253 253 234 241 261 220 252 231 239 264 213 251 268 250 267 238 259 233 232 256 265 221 219 227 255 255 247 255 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.658 2.00 1179 A 5.37 5.21 3.57 3.18 3.06 3.00 2.85 2.84 2.47 2.40 2.21 2.19 1.90 1.64 1.47 1.42 1.41 1.40 1.40 1.31 1.28 1.27 1.26 1.24 1.23 1.22 1.21 1.11 1.09 1.08 1.06 1.05 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:x P:x P:z P:z P:y P:y P:x P:y P:z P:x P:x P:z P:x P:z P:x P:x P:y P:z P:x P:x P:z P:z P:x P:x P:x 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 -9.955 -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 1.33 218 231 237 221 222 213 226 216 254 236 242 227 240 258 253 225 236 216 220 243 214 253 242 218 225 228 257 245 263 222 259 232 238 237 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.650 2.00 1180 A 5.45 5.27 4.62 3.25 3.06 3.03 2.71 2.67 2.58 2.44 2.38 2.34 2.20 2.01 1.81 1.65 1.57 1.55 1.52 1.45 1.44 1.31 1.28 1.27 1.20 1.15 1.10 1.06 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:x P:z P:x P:y P:z P:x P:y P:y P:y P:z P:y P:z P:x P:x P:x P:z P:y P:y P:z P:y P:z P:z P:x 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 234 230 261 227 241 256 252 246 249 248 214 230 254 243 264 247 263 231 251 247 268 271 254 267 221 221 242 255 240 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.648 2.00 1181 A 4.60 4.04 3.06 2.88 2.80 2.66 2.41 2.32 2.24 2.16 2.08 2.06 1.99 1.98 1.95 1.92 1.65 1.61 1.47 1.46 1.43 1.42 1.40 1.38 1.33 1.33 1.20 1.17 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:z P:z P:z P:x P:y P:y P:y P:y P:x P:x P:x P:y P:y P:z P:z P:z P:x P:y P:y P:y P:z P:z P:y P:y P:x P:x 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 -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 1.33 230 229 226 259 257 228 260 229 213 228 221 238 239 223 251 221 250 222 253 252 240 258 218 246 257 225 223 261 259 233 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.630 2.00 1182 A 10.26 6.71 4.58 2.66 2.60 2.38 2.25 1.97 1.92 1.90 1.83 1.82 1.72 1.61 1.61 1.52 1.46 1.45 1.43 1.43 1.27 1.13 1.06 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:z P:x P:z P:x P:y P:y P:x P:y P:x P:y P:x P:x P:y P:z P:x P:x P:z P:z P:x P:x 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 218 223 255 241 247 254 243 229 270 234 263 244 241 269 261 213 265 216 251 220 263 232 247 218 214 O O O O O O O O O O O O O O O O O O O O O O O O O -8.616 2.00 1183 A 5.64 3.90 3.67 3.44 3.19 2.84 2.75 2.57 2.35 2.25 2.08 1.99 1.91 1.88 1.86 1.66 1.64 1.64 1.61 1.60 1.58 1.54 1.49 1.47 1.32 1.25 1.12 1.11 1.08 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 1 P:z P:z P:x P:y P:z P:x P:z P:x P:z P:x P:z P:x P:z P:y P:y P:z P:z P:x P:y P:x P:y P:z P:z P:y P:y P:y P:x P:z P:x P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 219 232 224 223 247 255 246 236 234 247 214 215 236 224 216 244 259 234 254 213 243 220 241 219 233 269 216 258 237 268 235 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.596 2.00 1184 A 7.16 4.47 4.06 3.85 3.58 3.29 3.27 3.23 2.49 2.45 2.31 2.26 2.17 2.01 1.85 1.74 1.67 1.66 1.51 1.48 1.45 1.41 1.28 1.11 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:x P:z P:y P:x P:y P:y P:y P:z P:z P:x P:z P:z P:z P:y P:z P:x P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 264 232 245 247 260 249 243 269 219 245 216 217 230 236 269 229 236 264 233 244 217 248 237 215 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O -8.580 2.00 1185 A 4.28 3.63 3.47 3.25 3.03 2.89 2.53 2.45 2.37 2.37 2.36 2.10 2.01 1.87 1.84 1.76 1.66 1.61 1.55 1.54 1.39 1.37 1.25 1.21 1.20 1.16 1.06 1.05 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:z P:x P:x P:y P:x P:z P:x P:x P:x P:x P:x P:y P:y P:x P:z P:z P:y P:x P:x P:y P:x P:x P:x P:y P:y 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 1.33 266 272 229 249 269 272 259 241 215 228 257 226 239 270 227 240 271 267 260 253 214 240 256 262 243 260 266 252 244 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.548 2.00 1186 A 7.51 7.38 3.22 2.89 2.70 2.62 2.37 2.33 2.30 1.76 1.72 1.68 1.51 1.44 1.42 1.42 1.37 1.35 1.29 1.23 1.20 1.16 1.13 1.13 1.11 1.07 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 1 1 1 1 1 P:x P:z P:x P:y P:x P:x P:z P:x P:z P:y P:x P:z P:x P:z P:y P:y P:x P:y P:x P:z P:x P:z P:z P:y P:z P:z P:y P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -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 1.33 218 223 216 222 225 270 232 234 249 257 230 216 236 246 232 225 243 260 258 258 265 247 265 252 215 233 243 239 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.537 2.00 1187 A 4.47 4.15 3.67 3.57 3.13 2.96 2.67 2.48 2.33 2.19 2.10 2.03 1.90 1.82 1.81 1.74 1.73 1.72 1.61 1.56 1.54 1.51 1.48 1.42 1.39 1.29 1.24 1.23 1.19 1.17 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 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:z P:z P:z P:x P:y P:x P:x P:x P:z P:y P:y P:x P:z P:y P:x P:y P:y P:z P:y P:y P:z P:x P:x P:z P:y P:y P:y 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 -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 1.33 266 246 228 240 227 230 259 237 213 250 215 229 219 261 258 220 214 241 267 257 219 247 243 262 247 224 244 252 251 253 257 264 236 233 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.518 2.00 1188 A 3.89 3.52 3.42 3.24 3.21 3.07 2.97 2.94 2.89 2.87 2.64 2.50 2.42 2.18 1.79 1.65 1.54 1.48 1.42 1.38 1.34 1.30 1.25 1.24 1.24 1.17 1.12 1.11 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 1 1 P:z P:y P:y P:y P:z P:x P:x P:x P:x P:x P:z P:z P:y P:x P:z P:z P:z P:y P:y P:z P:x P:z P:y P:z P:y P:z P:x 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 258 253 256 251 215 259 229 236 243 258 272 221 222 240 271 247 232 271 246 246 227 219 225 235 214 251 213 213 262 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.482 2.00 1189 A 10.54 5.55 3.86 3.15 2.72 2.57 2.46 2.40 2.19 2.12 2.10 1.95 1.74 1.69 1.65 1.65 1.64 1.49 1.42 1.34 1.33 1.27 1.25 1.18 1.14 1.09 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:x P:z P:z P:x P:z P:y P:z P:z P:x P:z P:x P:x P:y P:z P:z P:x P:x P:z P:y P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 235 231 231 242 236 232 236 239 232 223 233 229 219 234 218 233 227 264 216 227 220 235 242 233 269 257 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.468 2.00 1190 A 13.43 9.60 4.25 4.02 3.89 3.85 3.66 2.84 2.36 1.91 1.85 1.72 1.45 1.44 1.41 1.34 1.24 1.20 1.08 1.03 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:z P:x P:x P:z P:z P:y P:x P:x P:x P:z P:z P:y P:x P:z P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 264 260 269 261 265 270 269 265 261 250 221 243 219 256 269 236 260 233 259 232 263 236 O O O O O O O O O O O O O O O O O O O O O O -8.453 2.00 1191 A 9.24 8.72 5.36 4.21 4.19 3.86 3.28 3.26 2.81 2.19 2.01 1.96 1.85 1.78 1.75 1.40 1.37 1.21 1.18 1.15 1.06 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:z P:x P:x P:x P:y P:y P:z P:z P:z P:x P:z P:x P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 250 235 254 254 242 248 221 248 231 231 223 226 242 264 260 250 265 246 218 266 228 O O O O O O O O O O O O O O O O O O O O O -8.438 2.00 1192 A 6.58 4.48 4.06 3.88 3.73 3.62 2.95 2.46 2.36 2.32 2.02 1.99 1.85 1.73 1.58 1.56 1.50 1.45 1.44 1.44 1.43 1.40 1.38 1.37 1.33 1.26 1.24 1.20 1.09 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 1 1 1 1 P:x P:z P:x P:z P:y P:x P:z P:y P:x P:y P:z P:x P:z P:x P:y P:z P:x P:x P:z P:z P:z P:x P:z P:z P:x P:x P:z 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 -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 1.33 265 265 255 261 261 270 232 242 262 254 264 250 240 236 266 224 266 218 214 270 233 215 223 268 257 260 246 236 237 243 228 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.414 2.00 1193 A 3.92 3.75 3.72 3.62 3.36 3.29 3.29 3.11 2.79 2.68 2.65 2.10 2.08 2.01 1.93 1.88 1.82 1.66 1.54 1.45 1.42 1.38 1.37 1.37 1.32 1.30 1.19 1.10 1.07 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 P:x P:x P:x P:x P:z P:x P:z P:z P:x P:y P:x P:z P:z P:y P:z P:z P:x P:x P:x P:z P:x P:x P:x P:z P:z P:z P:z P:z P: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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 238 234 252 229 239 224 267 233 220 217 242 215 219 224 213 244 256 237 217 272 216 230 239 232 259 247 262 225 238 256 241 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.391 2.00 1194 A 4.98 4.44 4.25 4.24 3.83 3.39 3.26 2.72 2.53 2.29 2.28 2.20 2.04 1.99 1.94 1.63 1.61 1.57 1.52 1.46 1.44 1.20 1.17 1.09 1.08 1.07 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:z P:z P:z P:z P:x P:z P:x P:x P:z P:z P:z P:y P:z P:y P:y P:y P:x 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 -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 1.33 266 243 250 219 254 235 268 259 261 231 263 215 220 233 252 263 246 214 219 215 238 256 248 242 230 224 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.380 2.00 1195 A 5.31 4.36 3.33 3.32 3.15 2.90 2.74 2.71 2.34 2.29 2.13 2.09 1.96 1.91 1.81 1.73 1.70 1.64 1.64 1.63 1.45 1.38 1.38 1.32 1.22 1.16 1.16 1.10 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 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:z P:y P:x P:z P:x P:y P:y P:x P:z P:z P:y P:z P:z P:z P:x P:z P:y P:y P:z P:z P:x P:x P:x P:x P:z P:x P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 258 255 257 233 231 267 263 237 262 271 268 219 271 268 262 247 226 234 267 232 255 256 268 231 229 242 263 217 230 260 269 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.375 2.00 1196 A 6.85 3.71 3.41 2.79 2.68 2.63 2.58 2.31 2.27 2.27 2.06 1.96 1.92 1.86 1.75 1.70 1.68 1.66 1.56 1.55 1.53 1.51 1.50 1.46 1.32 1.20 1.19 1.19 1.13 1.12 1.12 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 P:z P:z P:y P:x P:z P:x P:x P:z P:z P:z P:z P:y P:z P:z P:x P:x P:y P:x P:y P:y P:z P:x P:z P:y P:z P:z P:x P:y P:y 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 -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 1.33 219 245 243 258 216 225 216 225 244 247 230 231 220 255 213 220 245 231 271 263 246 259 249 253 234 261 243 242 267 235 245 227 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.353 2.00 1197 A 6.27 4.12 3.62 3.18 3.13 2.97 2.71 2.56 2.52 2.48 2.27 2.23 2.06 1.91 1.83 1.70 1.56 1.49 1.47 1.45 1.43 1.35 1.35 1.33 1.32 1.24 1.19 1.13 1.10 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 1 1 1 P:x P:y P:x P:z P:x P:x P:x P:x P:z P:x P:y P:y P:x P:x P:x P:x P:x P:y P:x P:x P:y P:z P:z P:x P:x P:x P:y P:x P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 266 254 245 240 233 225 255 228 272 244 242 214 229 221 268 269 249 233 270 247 253 259 271 256 265 231 222 241 269 253 266 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.329 2.00 1198 A 4.03 3.91 3.78 3.78 3.68 3.38 3.08 2.87 2.71 2.68 2.48 2.45 2.44 2.29 1.88 1.84 1.78 1.74 1.64 1.58 1.58 1.57 1.57 1.55 1.47 1.46 1.40 1.34 1.27 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 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:z P:x P:x P:z P:y P:z P:y P:z P:x P:z P:y P:x P:x P:y P:z P:z P:y P:z P:z P:z P:z P:y P:y P:y P:x P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 252 259 245 215 249 220 244 217 272 242 267 256 230 270 224 266 257 256 271 248 247 268 254 217 223 271 216 272 245 269 243 217 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.308 2.00 1199 A 8.04 5.88 5.28 3.36 2.87 2.77 2.56 2.39 2.38 2.24 2.06 1.94 1.87 1.78 1.77 1.61 1.54 1.53 1.52 1.48 1.36 1.36 1.35 1.18 1.18 1.13 1.11 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:x P:x P:y P:y P:x P:z P:y P:x P:y P:x P:z P:z P:y P:y P:x P:z P:x P:x P:y P:x 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 -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 1.33 217 237 215 224 214 237 242 232 216 244 223 222 249 242 256 250 257 226 272 262 231 250 248 214 243 219 217 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.284 2.00 1200 A 8.91 4.80 4.67 4.01 4.00 3.68 3.36 3.16 3.00 2.79 2.57 2.30 2.12 2.00 1.68 1.51 1.51 1.49 1.42 1.32 1.26 1.22 1.21 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 P:x P:z P:z P:y P:x P:z P:x P:x P:z P:y P:z P:y P:z P:z P:y P:z P:y P:y P:x P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 221 251 254 223 250 248 248 270 271 254 258 269 262 264 248 226 251 225 259 234 263 255 261 266 235 O O O O O O O O O O O O O O O O O O O O O O O O O -8.275 2.00 1201 A 5.82 5.01 4.29 4.20 4.11 3.84 3.81 2.69 2.47 2.46 2.14 2.08 2.03 2.00 1.86 1.70 1.66 1.63 1.44 1.40 1.35 1.34 1.30 1.19 1.10 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:y P:y P:x P:y P:x P:y P:x P:x P:z P:y P:x P:y P:y P:x P:z P:z P:x P:z P:x P:x P:x P:x P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 266 225 226 237 240 256 213 256 261 265 270 239 218 220 272 251 241 259 237 238 265 227 225 268 257 248 217 O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.270 2.00 1202 A 7.81 6.87 6.68 4.48 4.16 3.86 3.35 2.99 2.19 2.13 1.99 1.68 1.60 1.52 1.43 1.37 1.36 1.36 1.30 1.27 1.19 1.17 1.13 1.13 1.11 1.11 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:y P:z P:z P:z P:z P:x P:x P:z P:z P:y P:y P:y P:x P:z P:y P:y P:y P:y P:z P:x P:z P:z P:z P:x P:x P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 260 226 251 262 258 221 270 254 235 223 242 264 244 221 231 266 218 262 260 231 267 213 252 242 256 239 249 250 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.262 2.00 1203 A 5.94 4.13 4.00 3.85 3.07 2.95 2.84 2.64 2.60 2.06 2.04 2.04 1.90 1.90 1.66 1.63 1.60 1.57 1.55 1.55 1.43 1.42 1.40 1.20 1.19 1.17 1.17 1.16 1.14 1.08 1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:y P:y P:y P:z P:x P:x P:x P:x P:z P:y P:y P:z P:y P:y P:z P:y P:z P:z P:y P:z P:z P:x P:y P:z P:x P:y P:x P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 226 227 260 219 236 251 261 221 256 263 259 224 264 231 268 261 246 251 232 265 227 252 263 221 240 225 267 249 218 260 241 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.249 2.00 1204 A 13.23 11.12 8.42 4.82 4.77 3.62 3.50 3.47 2.27 2.08 1.64 1.58 1.25 1.21 1.18 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:z P:x P:z P:x P:z P:z P:y P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 227 240 232 261 269 242 227 269 264 240 234 235 264 226 271 O O O O O O O O O O O O O O O -8.196 2.00 1205 A 9.99 7.38 6.28 6.17 5.63 5.56 5.46 2.83 2.72 2.62 2.32 2.32 2.26 1.74 1.68 1.19 1.13 1.12 1.11 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:x P:y P:y P:x P:y P:z P:z P:z P:x P:y P:x P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 241 248 213 213 270 216 217 235 216 240 227 218 243 236 250 218 243 272 242 241 O O O O O O O O O O O O O O O O O O O O -8.184 2.00 1206 A 6.30 3.62 3.26 2.84 2.76 2.71 2.52 2.20 2.16 2.08 1.98 1.91 1.73 1.71 1.71 1.64 1.61 1.60 1.60 1.58 1.54 1.49 1.43 1.42 1.41 1.39 1.39 1.39 1.31 1.21 1.10 1.08 1.08 1.05 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 1 1 1 1 P:y P:z P:y P:y P:y P:z P:y P:y P:z P:y P:y P:y P:z P:x P:y P:y P:y P:z P:y P:x P:z P:y P:z P:z P:x P:x P:z P:z P:z P:x P:z P:z P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 252 271 248 239 242 262 235 260 213 216 225 218 227 213 251 250 269 226 231 240 258 265 255 264 269 244 272 233 240 249 249 244 229 255 234 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.175 2.00 1207 A 7.66 7.48 6.95 5.70 4.06 3.68 2.84 2.83 2.52 2.50 2.33 2.08 1.95 1.71 1.68 1.64 1.36 1.31 1.23 1.20 1.12 1.08 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 P:y P:x P:y P:y P:z P:z P:y P:y P:y P:x P:y P:y P:x P:y P:z P:y P:z P:y P:z 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 -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 1.33 250 241 270 235 272 241 237 264 243 213 236 256 217 249 259 251 249 239 248 218 270 265 213 251 O O O O O O O O O O O O O O O O O O O O O O O O -8.144 2.00 1208 A 7.09 6.70 5.81 5.75 3.51 2.90 2.69 2.38 2.33 2.28 2.21 2.12 1.92 1.88 1.85 1.81 1.78 1.71 1.71 1.63 1.54 1.52 1.44 1.41 1.36 1.33 1.16 1.12 1.09 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:y P:x P:x P:x P:y P:y P:x P:z P:y P:z P:z P:z P:z P:y P:x P:x P:z P:x P:y P:x P:y P:y P:x 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 236 237 262 265 271 245 213 245 251 257 221 218 240 241 217 224 256 217 226 226 228 234 253 263 225 266 272 227 263 271 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.096 2.00 1209 A 6.62 6.08 4.04 3.77 3.73 3.66 3.57 3.29 3.26 2.99 2.96 2.92 2.55 2.15 1.58 1.46 1.38 1.38 1.34 1.33 1.31 1.25 1.17 1.16 1.13 1.12 1.11 1.08 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:y P:y P:y P:z P:y P:z P:z P:y P:z P:y P:x P:z P:z P:z P:z P:y P:y P:x P:y P:y P:y P:x P:z P:z P:x P:y 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 1.33 251 264 265 224 250 246 234 235 263 218 272 214 255 251 257 233 255 249 263 213 219 262 253 219 257 271 237 270 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.046 2.00 1210 A 4.36 3.66 3.13 3.03 2.88 2.80 2.60 2.56 2.30 2.29 2.19 2.10 1.91 1.78 1.73 1.71 1.64 1.55 1.45 1.36 1.34 1.34 1.32 1.29 1.27 1.23 1.20 1.20 1.15 1.12 1.12 1.10 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 1 1 1 1 1 1 P:z P:z P:x P:z P:y P:z P:x P:z P:y P:y P:y P:x P:x P:x P:x P:x P:z P:z P:z P:x P:z P:y P:z P:x P:x P:x P:x P:z P:y P:z P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 221 241 226 271 250 262 227 263 236 260 265 245 222 224 241 257 227 254 233 266 226 223 261 231 262 236 234 253 270 224 232 255 272 221 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.014 2.00 1211 A 10.08 7.45 5.83 5.64 5.52 3.97 2.79 2.55 1.94 1.65 1.57 1.53 1.52 1.45 1.37 1.34 1.29 1.28 1.21 1.15 1.15 1.09 1.07 1.05 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:y P:x P:y P:x P:z P:z P:x P:y P:y P:x P:x P:y P:z P:z P:z P:y P:z P:x 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 1.33 240 213 244 264 249 218 217 224 214 244 242 228 233 262 270 255 235 272 246 251 213 241 248 216 237 O O O O O O O O O O O O O O O O O O O O O O O O O -8.007 2.00 1212 A 6.06 5.86 5.40 5.38 4.51 4.44 4.38 3.73 3.57 2.95 2.69 2.66 2.01 1.65 1.58 1.49 1.20 1.17 1.11 1.03 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:x P:x P:z P:z P:z P:z P:x P:z P:x P:y 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 -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 1.33 233 272 255 234 226 244 245 263 221 249 227 241 233 225 256 213 225 256 240 235 O O O O O O O O O O O O O O O O O O O O -7.866 2.00 1213 A 7.54 4.67 4.35 4.29 4.07 3.80 3.73 3.69 3.15 2.98 2.94 2.70 2.67 2.50 2.43 2.38 1.83 1.74 1.69 1.68 1.60 1.56 1.55 1.53 1.46 1.45 1.31 1.29 1.25 1.23 1.20 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 1 1 1 1 P:z P:z P:x P:x P:x P:z P:y P:z P:x P:y P:x P:z P:y P:y P:z P:x P:z P:x P:z P:z P:x P:y P:y P:y P:y P:y P:x 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 -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 1.33 214 253 222 272 217 262 236 246 245 219 262 221 253 246 213 253 224 241 241 222 224 256 222 235 218 250 249 233 255 214 234 245 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -7.855 2.00 1214 A 10.18 5.65 5.16 4.18 3.99 3.83 3.83 3.26 3.00 2.91 2.40 2.24 2.03 2.02 1.97 1.93 1.66 1.63 1.54 1.53 1.34 1.23 1.17 1.12 1.11 1.10 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 P:x P:z P:y P:x P:z P:y P:z P:x P:z P:y P:z P:y P:z P:z P:z P:x P:y P:x P:x P:z P:y P:x P:x P:y P:x P:x P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 257 271 265 228 263 228 227 222 224 266 234 218 257 214 244 217 264 241 253 241 257 266 227 219 271 240 224 263 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -7.808 2.00 1215 A 7.52 6.00 5.89 4.94 3.96 3.91 3.70 3.68 3.36 3.31 3.14 3.10 2.79 2.55 2.34 2.15 2.02 1.93 1.60 1.54 1.51 1.41 1.39 1.32 1.25 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 P:x P:x P:y P:z P:y P:z P:y P:y P:z P:y P:y P:y P:y P:y P:x P:z P:y P:x P:z P:x P:x P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 226 240 235 221 237 213 250 264 234 251 228 225 256 218 272 244 246 249 224 228 213 246 244 214 227 241 O O O O O O O O O O O O O O O O O O O O O O O O O O -7.714 2.00 1216 A 10.95 10.61 7.15 6.38 6.28 5.65 3.95 3.51 3.14 2.58 2.50 2.36 1.99 1.68 1.65 1.48 1.43 1.37 1.33 1.29 1.12 1.09 1.09 1.02 1 1 1 4 4 1 3 3 1 1 1 1 1 1 1 1 1 3 1 3 1 1 1 1 P:y P:y P:y S S P:y P:y P:y P:y P:z P:x P:y P:z P:z P:z P:x P:z P:z P:x P:z P:x P:y P:x P:x -9.955 -9.955 -9.955 -19.242 -19.242 -9.955 -7.047 -7.047 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -7.047 -9.955 -7.047 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 2.00 2.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 268 220 267 274 273 238 274 273 252 238 267 239 252 251 239 239 233 274 255 273 237 214 245 220 O O O Se Se O Se Se O O O O O O O O O Se O Se O O O O -7.665 2.00 1217 A 6.59 6.15 6.13 5.59 4.44 3.86 3.75 3.06 2.86 2.70 2.58 2.55 2.43 2.27 2.21 2.10 2.06 1.93 1.89 1.89 1.86 1.71 1.63 1.57 1.50 1.23 1.22 1.22 1.19 1.18 1.14 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 1 1 1 P:y P:z P:y P:x P:z P:x P:z P:x P:y P:x P:y P:y P:y P:y P:z P:x P:z P:x P:z P:y P:y P:z P:z P:z P:z P:x P:y P:x P:x P:y 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 -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 1.33 236 227 265 241 234 222 224 272 228 228 256 225 237 218 246 249 244 262 253 251 246 255 241 221 262 253 253 233 236 264 222 224 233 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -7.638 2.00 1218 A 6.22 5.06 5.05 4.75 4.71 4.64 4.63 4.58 3.81 3.74 3.60 3.08 2.84 2.67 2.64 2.59 2.08 2.03 1.98 1.96 1.84 1.81 1.53 1.41 1.38 1.28 1.23 1.17 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:y P:x P:y P:y P:y P:x P:y P:y P:z P:x P:y P:x P:z P:x P:x P:y P:z P:y P:y P:z P:z P:y 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 1.33 272 246 221 218 249 264 250 246 226 251 235 234 240 228 213 213 228 257 237 244 266 219 271 214 249 240 263 217 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -3.680 0.00 1219 A 5.68 5.25 4.07 3.94 3.82 3.64 3.53 3.45 3.34 2.85 2.83 2.58 2.36 2.19 2.15 1.92 1.92 1.90 1.90 1.79 1.72 1.57 1.56 1.46 1.46 1.45 1.18 1.18 1.17 1.09 1.04 1.04 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 3 1 1 3 3 1 1 3 3 3 1 3 3 D:yz D:xy D:xy D:yz D:xy D:yz D:xy D:x2-y2 D:xy D:yz D:yz D:xy D:yz D:xy D:x2-y2 D:yz D:xy P:z D:x2-y2 D:z2 P:z P:x D:yz D:z2 P:z P:x D:x2-y2 D:yz D:x2-y2 P:z D:xz 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 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -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 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 0.80 0.80 279 292 287 277 282 288 275 283 283 286 284 291 275 278 278 291 284 234 291 288 224 272 292 286 263 262 288 282 284 255 283 275 W W W W W W W W W W W W W W W W W O W W O O W W O O W W W O W W -3.477 0.00 1220 A 6.49 5.16 5.05 4.11 4.02 3.68 3.53 3.29 3.27 3.12 2.76 2.51 2.50 2.38 2.33 1.86 1.57 1.57 1.35 1.32 1.31 1.31 1.22 1.18 1.08 3 3 3 3 3 3 3 3 1 3 3 3 1 3 3 1 3 1 3 3 3 3 3 3 3 D:xy D:xy D:xy D:xy D:x2-y2 D:x2-y2 D:xy D:yz P:y D:xz D:z2 D:xy P:y D:xz D:yz P:y D:xy P:y D:yz D:x2-y2 D:yz D:xy D:yz D:xz D:z2 -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 -4.382 -9.955 -4.382 -9.955 -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 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 287 275 292 283 283 278 278 277 218 276 276 282 250 281 275 236 284 265 284 291 286 291 281 290 285 W W W W W W W W O W W W O W W O W O W W W W W W W -3.453 0.00 1221 A 6.86 6.03 5.84 4.90 3.72 3.72 3.72 3.58 3.37 2.71 2.64 2.56 2.15 2.13 1.95 1.78 1.46 1.33 1.27 1.21 1.17 1.08 1.07 1.05 1.02 3 3 3 3 3 3 1 3 3 3 3 1 3 3 3 1 3 1 3 3 3 3 3 3 3 D:yz D:yz D:yz D:yz D:xy D:yz P:y D:z2 D:xy D:z2 D:z2 P:y D:xy D:xz D:x2-y2 P:y D:x2-y2 P:y D:x2-y2 D:yz D:yz D:yz D:x2-y2 D:xy D:x2-y2 -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 -9.955 -4.382 -9.955 -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 1.33 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 0.80 0.80 0.80 0.80 0.80 277 279 288 286 287 291 264 289 291 286 288 235 282 290 289 265 291 236 288 284 282 289 278 290 280 W W W W W W O W W W W O W W W O W O W W W W W W W -2.942 0.00 1222 A 7.57 6.22 5.87 4.18 3.79 3.73 3.66 3.22 2.96 2.48 2.46 2.15 1.70 1.64 1.59 1.58 1.51 1.37 1.31 1.31 1.17 1.05 3 3 3 3 3 3 3 3 3 3 1 3 3 3 1 3 1 3 3 3 1 1 D:z2 D:xz D:z2 D:xy D:xz D:xy D:xz D:yz D:xy D:xy P:x D:xz D:yz D:x2-y2 P:y D:xy P:x D:yz D:xy D:z2 P:x P:z -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 -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 1.33 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 1.33 1.33 285 276 276 292 285 285 290 277 287 284 257 281 286 280 250 290 228 284 275 289 241 221 W W W W W W W W W W O W W W O W O W W W O O -2.909 0.00 1223 A 7.24 7.01 6.43 6.15 5.12 3.47 3.20 2.99 2.49 2.36 2.27 2.23 2.21 1.79 1.68 1.67 1.48 1.42 1.24 1.23 1.18 1.15 1.04 1.03 1.01 3 3 3 3 3 3 3 3 3 3 3 3 1 3 1 3 1 1 3 1 3 1 1 3 3 D:xz D:yz D:xz D:x2-y2 D:z2 D:yz D:yz D:x2-y2 D:xy D:z2 D:yz D:xy P:z D:yz P:z D:xy P:y P:z D:yz P:y D:yz P:x P:z D:xz D:xy -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 0.80 281 279 290 280 289 280 281 289 282 280 282 290 214 277 227 292 235 246 291 236 288 222 253 289 287 W W W W W W W W W W W W O W O W O O W O W O O W W -2.489 0.00 1224 A 5.44 4.18 3.90 3.52 3.30 3.28 3.23 3.23 3.00 2.91 2.88 2.72 2.20 2.11 2.11 2.11 1.96 1.92 1.86 1.81 1.78 1.77 1.59 1.53 1.38 1.30 1.10 3 3 3 3 3 1 1 3 3 3 3 3 3 1 3 3 3 3 3 1 1 3 3 1 3 3 3 D:xy D:z2 D:yz D:xy D:xy P:y P:y D:xz D:yz D:z2 D:x2-y2 D:xz D:xy P:y D:x2-y2 D:xz D:xy D:yz D:xz P:y P:x D:yz D:xy P:x D:yz D:z2 D:yz -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -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 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 0.80 0.80 282 285 279 287 278 237 266 290 288 276 278 276 291 225 291 281 285 277 285 256 272 286 290 257 282 288 291 W W W W W O O W W W W W W O W W W W W O O W W O W W W -2.472 0.00 1225 A 4.62 3.79 3.52 3.34 3.30 3.23 3.18 3.06 2.47 2.37 2.30 2.30 2.29 2.12 2.09 2.08 1.95 1.90 1.84 1.71 1.71 1.65 1.55 1.47 1.23 1.22 1.15 1.12 1.10 1.03 3 3 3 3 1 3 3 1 3 3 3 3 3 3 3 1 3 3 1 1 3 3 3 1 1 3 3 3 3 3 D:x2-y2 D:yz D:yz D:z2 P:y D:yz D:xz P:y D:xy D:xy D:xy D:x2-y2 D:yz D:x2-y2 D:xy P:z D:yz D:yz P:y P:z D:z2 D:xz D:z2 P:y P:z D:xy D:xy D:yz D:z2 D:xy -4.382 -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 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 0.80 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 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 280 284 277 289 219 286 281 251 283 284 292 283 280 289 275 214 275 281 256 234 280 290 286 225 224 278 287 279 275 279 W W W W O W W O W W W W W W W O W W O O W W W O O W W W W W -2.187 0.00 1226 A 10.43 5.80 4.01 3.77 3.51 3.32 2.79 2.50 2.37 1.57 1.51 1.49 1.44 1.38 1.37 1.34 1.32 1.30 1.28 1.24 1.23 1.11 1.07 1.06 3 3 3 3 1 3 1 3 3 1 3 1 3 1 3 1 3 1 3 3 1 3 3 3 D:xy D:xy D:x2-y2 D:yz P:y D:yz P:y D:xy D:xy P:z D:xz P:z D:z2 P:x D:yz P:x D:xy P:z D:yz D:xy P:x D:z2 D:xy D:x2-y2 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 279 288 281 288 232 277 261 292 287 227 277 221 275 230 282 241 282 263 284 284 226 283 276 278 W W W W O W O W W O W O W O W O W O W W O W W W -2.167 0.00 1227 A 12.26 7.10 6.14 4.85 3.76 2.77 2.13 2.07 2.02 1.87 1.81 1.72 1.58 1.50 1.44 1.22 1.19 1.19 1.15 1.00 3 3 1 3 3 1 3 3 3 3 3 3 3 1 3 3 3 3 3 1 D:xy D:xy P:y D:yz D:x2-y2 P:y D:xy D:xz D:xz D:yz D:xy D:yz D:xy P:x D:xy D:z2 D:x2-y2 D:yz D:x2-y2 P:z -4.382 -4.382 -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 -4.382 -4.382 -9.955 0.80 0.80 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 0.80 0.80 1.33 279 288 232 279 281 261 282 277 288 286 275 291 283 230 287 275 278 281 288 227 W W O W W O W W W W W W W O W W W W W O -2.086 0.00 1228 A 21.31 8.43 4.87 3.19 3.19 2.71 2.70 2.56 2.14 1.96 1.95 1.89 1.49 1.41 1.34 1.21 1.16 1.09 1.02 3 1 3 3 1 3 3 3 1 3 3 3 3 3 1 3 3 3 3 D:xy P:y D:xy D:x2-y2 P:y D:x2-y2 D:z2 D:yz P:x D:yz D:yz D:x2-y2 P:z D:yz P:y D:x2-y2 D:xy D:xz D:z2 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -7.047 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 277 223 286 276 254 286 280 278 215 287 276 277 273 288 231 285 276 278 289 W O W W O W W W O W W W Se W O W W W W -2.033 0.00 1229 A 4.38 2.86 2.77 2.75 2.55 2.54 2.30 2.22 2.18 2.17 1.96 1.87 1.78 1.76 1.67 1.65 1.64 1.60 1.56 1.48 1.45 1.38 1.38 1.34 1.32 1.28 1.27 1.26 1.19 1.19 1.18 1.17 1.14 1.13 1.12 3 3 3 3 3 3 3 3 3 3 1 3 3 1 3 3 3 3 3 1 3 1 1 1 3 3 3 1 1 3 1 1 1 1 3 D:yz D:xy D:yz D:x2-y2 D:xy D:yz D:xy D:yz D:xy D:xy P:y D:xy D:yz P:y D:z2 D:yz D:xy D:yz D:yz P:y D:yz P:y P:y P:y D:xz D:x2-y2 D:xy P:y P:y D:z2 P:y P:y P:y P:y D:xy -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 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 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 277 278 275 280 291 284 275 286 282 287 219 283 279 218 285 288 292 281 283 236 292 235 251 265 281 289 290 250 225 276 266 264 256 237 279 W W W W W W W W W W O W W O W W W W W O W O O O W W W O O W O O O O W -2.000 0.00 1230 A 6.79 5.00 4.79 3.67 3.12 2.87 2.83 2.67 2.59 2.39 1.99 1.99 1.96 1.94 1.91 1.57 1.53 1.48 1.42 1.35 1.19 1.14 1.10 1.06 3 3 3 1 3 3 1 1 3 3 3 3 1 3 3 3 3 3 3 3 3 3 3 3 D:yz D:yz D:xz P:y D:yz D:xz P:z P:y D:yz D:yz P:x D:xy P:y P:x D:xy D:xy D:z2 D:z2 D:x2-y2 D:xy P:z P:z D:xy D:xy -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -7.047 -4.382 -9.955 -7.047 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -7.047 -7.047 -4.382 -4.382 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 283 292 281 243 287 290 230 270 291 281 274 289 260 273 283 278 289 280 290 277 274 273 275 287 W W W O W W O O W W Se W O Se W W W W W W Se Se W W -1.988 0.00 1231 A 7.11 5.93 3.95 3.49 3.31 3.06 3.04 2.93 2.53 2.52 2.12 2.11 2.08 2.05 1.95 1.79 1.75 1.66 1.57 1.52 1.36 1.20 1.18 1.17 3 3 3 3 1 3 3 3 1 3 3 1 3 3 3 3 3 3 3 1 1 3 3 1 D:xy P:x P:x D:yz P:y D:z2 D:x2-y2 D:xz P:x D:yz D:yz P:z D:yz D:xy D:xy D:z2 D:xz P:z D:xz P:y P:x D:yz D:xz P:z -4.382 -7.047 -7.047 -4.382 -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 -7.047 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 0.80 1.33 1.33 0.80 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 1.33 0.80 1.33 1.33 0.80 0.80 1.33 286 273 274 278 254 280 285 281 229 281 285 230 282 280 290 285 278 274 286 231 247 283 280 247 W Se Se W O W W W O W W O W W W W W Se W O O W W O -1.968 0.00 1232 A 5.71 4.62 4.35 3.66 3.62 3.60 3.31 2.73 2.68 2.51 2.50 2.27 2.26 2.10 2.07 2.02 2.00 1.87 1.77 1.77 1.54 1.36 1.36 1.30 1.23 1.13 1.03 3 3 3 3 1 1 3 3 3 3 1 3 1 3 3 3 3 3 1 3 1 3 1 1 3 1 3 D:xy D:yz D:yz D:x2-y2 P:x P:y D:yz D:xz D:yz D:xy P:y D:yz P:y D:yz D:xy D:xy D:xz D:xz P:z D:xz P:y D:yz P:y P:y D:x2-y2 P:z D:xy -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 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -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 1.33 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 0.80 289 291 284 285 258 269 287 285 276 275 248 275 216 278 291 282 289 280 215 276 242 292 247 260 291 247 279 W W W W O O W W W W O W O W W W W W O W O W O O W O W -1.939 0.00 1233 A 8.33 6.19 4.72 4.00 3.60 3.45 3.14 2.74 2.48 2.44 2.26 2.21 2.07 2.01 1.93 1.75 1.69 1.59 1.23 1.22 1.07 1.07 1.06 3 3 1 3 3 3 3 1 1 3 3 3 3 1 3 1 1 3 3 3 1 3 3 D:xz D:xz P:z D:xz D:z2 D:z2 D:z2 P:x P:z D:z2 D:x2-y2 D:yz D:xz P:x D:x2-y2 P:x P:x D:yz D:x2-y2 D:xz P:y D:xy D:x2-y2 -4.382 -4.382 -9.955 -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 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 0.80 0.80 1.33 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 1.33 0.80 0.80 0.80 1.33 0.80 0.80 279 277 232 278 283 279 282 243 223 275 283 283 282 242 275 231 216 275 281 287 243 288 279 W W O W W W W O O W W W W O W O O W W W O W W -1.910 0.00 1234 A 6.13 5.38 3.68 3.52 3.38 2.24 2.23 1.97 1.91 1.81 1.73 1.67 1.37 1.33 1.32 1.31 1.27 1.25 1.20 1.20 1.19 1.12 3 3 3 3 3 3 3 3 3 3 3 3 3 1 1 3 3 3 3 3 1 3 D:yz D:z2 D:yz D:yz D:z2 D:xy D:xy D:xy D:xz D:xz D:xy D:xz D:yz P:y P:z D:x2-y2 D:xz D:xy D:yz D:xy P:y 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 -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 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 277 285 281 288 280 288 291 292 277 285 285 280 287 261 223 285 278 287 286 275 266 282 W W W W W W W W W W W W W O O W W W W W O W -1.886 0.00 1235 A 10.62 7.55 5.20 4.79 3.92 3.79 3.01 2.98 2.72 2.25 1.65 1.58 1.55 1.51 1.50 1.47 1.45 1.41 1.34 1.28 1.19 3 3 3 1 3 1 1 3 1 3 3 3 3 3 1 1 3 3 3 3 3 D:yz D:yz D:yz P:y D:xy P:y P:y D:z2 P:z D:yz D:x2-y2 D:xy P:z D:z2 P:y P:y D:xy D:xy D:x2-y2 D:yz D:yz -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -7.047 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 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 0.80 0.80 0.80 0.80 287 278 291 260 277 231 269 289 258 289 280 291 274 282 242 223 282 288 289 282 283 W W W O W O O W O W W W Se W O O W W W W W -1.875 0.00 1236 A 5.73 3.62 3.16 3.09 2.58 2.45 2.09 1.97 1.93 1.79 1.73 1.71 1.68 1.62 1.55 1.52 1.44 1.43 1.41 1.38 1.37 1.24 1.23 1.16 1.16 1.07 1.02 3 3 3 3 3 3 3 3 3 1 3 3 3 3 1 3 3 3 3 1 3 3 3 3 1 1 3 D:x2-y2 D:xy D:yz D:xz D:yz D:xy D:yz D:yz D:xz P:z D:yz D:x2-y2 D:z2 D:xz P:z D:yz D:z2 D:yz D:x2-y2 P:z D:yz D:yz D:xy D:yz P:y P:z D:z2 -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 -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 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 1.33 1.33 0.80 280 290 289 288 292 287 290 277 285 258 286 288 289 281 259 281 290 280 289 261 284 291 283 279 270 230 292 W W W W W W W W W O W W W W O W W W W O W W W W O O W -1.846 0.00 1237 A 3.36 3.33 2.91 2.79 2.78 2.55 2.52 2.43 2.30 2.24 2.20 1.92 1.88 1.78 1.72 1.68 1.64 1.58 1.58 1.36 1.28 1.25 1.21 1.14 1.10 1.05 1.03 1.02 3 3 3 3 3 3 3 3 3 3 3 1 3 3 3 1 3 3 3 1 1 1 3 1 1 3 1 3 D:xy D:z2 D:xz D:yz D:z2 D:yz D:xz D:xz D:xy D:x2-y2 D:z2 P:z D:xy D:xy P:x P:x D:xz D:z2 D:xz P:z P:y P:x D:xy P:x P:y D:yz P:z D:xz -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 -7.047 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -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 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 275 291 288 284 288 282 279 287 286 281 285 261 288 279 273 269 281 292 291 232 242 260 290 270 248 285 247 286 W W W W W W W W W W W O W W Se O W W W O O O W O O W O W -1.843 0.00 1238 A 7.44 3.88 3.46 3.12 3.00 2.94 2.58 2.43 2.17 2.16 2.07 1.96 1.86 1.73 1.69 1.57 1.56 1.54 1.44 1.42 1.32 1.29 1.23 1.17 1.16 1.15 1.09 1.06 1.03 1.03 1.00 3 3 3 1 3 3 3 3 3 3 3 1 3 3 1 3 1 1 1 3 3 3 3 1 3 3 3 1 1 3 3 D:xz D:xy D:xz P:z D:z2 D:z2 D:xz D:yz D:yz D:yz D:yz P:z D:xz D:x2-y2 P:x D:x2-y2 P:z P:x P:x D:yz D:xz D:z2 P:x P:y D:z2 D:xz D:xy P:x P:x D:yz D:xy -4.382 -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 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -7.047 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 0.80 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 1.33 0.80 1.33 1.33 1.33 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 1.33 0.80 0.80 286 289 287 254 288 284 285 282 288 285 276 247 291 280 260 284 261 258 248 279 288 291 273 242 292 280 285 229 269 287 290 W W W O W W W W W W W O W W O W O O O W W W Se O W W W O O W W -1.812 0.00 1239 A 5.94 4.59 3.81 3.78 3.70 3.63 3.37 2.72 2.41 2.30 2.13 1.88 1.79 1.66 1.50 1.48 1.45 1.38 1.27 1.25 1.16 1.15 3 3 3 1 3 3 3 1 3 3 3 3 3 3 1 1 1 3 3 3 3 3 D:yz D:xy D:xy P:y D:xy D:yz D:yz P:z D:xy D:yz D:x2-y2 P:x D:yz D:xy P:x P:y P:y D:xy D:xy D:xy D:xz D:xy -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -7.047 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 276 275 289 216 287 281 275 215 280 283 284 273 291 283 258 269 243 282 291 286 280 292 W W W O W W W O W W W Se W W O O O W W W W W -1.784 0.00 1240 A 5.79 4.69 3.53 3.48 3.44 3.41 2.44 2.10 1.88 1.72 1.62 1.59 1.54 1.44 1.40 1.38 1.37 1.36 1.30 1.21 1.15 1.09 1.07 1.06 1.05 1.05 1.03 1.02 1.02 1.01 3 3 3 3 3 3 3 3 3 1 3 3 3 3 1 3 1 3 3 3 3 3 1 3 3 3 1 3 1 1 D:xz D:xz D:xy D:xz D:xy D:yz D:z2 D:x2-y2 D:z2 P:z D:xy D:xy D:xy D:xy P:z D:xz P:z D:xy D:yz D:z2 D:x2-y2 D:xy P:y D:z2 D:xy D:z2 P:x D:yz P:z P:z -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 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 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 0.80 1.33 0.80 1.33 1.33 277 290 283 279 284 277 290 283 275 263 291 282 289 290 224 276 223 277 292 289 275 278 225 288 292 276 272 288 271 232 W W W W W W W W W O W W W W O W O W W W W W O W W W O W O O -1.767 0.00 1241 A 6.94 5.64 3.63 2.82 2.66 2.41 1.98 1.97 1.92 1.90 1.72 1.70 1.64 1.61 1.52 1.45 1.40 1.36 1.36 1.34 1.33 1.32 1.26 1.17 1.13 1.12 1.12 1.11 1.07 1.01 3 3 3 3 1 3 3 3 3 3 3 3 1 3 3 3 3 3 3 3 3 1 1 3 3 1 1 1 1 1 D:yz D:yz D:xy D:xy P:y D:z2 D:yz D:z2 D:yz D:z2 D:z2 D:xz P:z D:x2-y2 D:xy D:xz D:xz D:x2-y2 D:yz D:xz P:x P:x P:x D:xy D:xz P:x P:x P:x 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 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -7.047 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -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 1.33 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 1.33 1.33 1.33 279 282 292 287 237 289 276 283 288 280 290 283 227 289 282 285 277 278 287 278 274 262 226 275 289 257 241 231 242 272 W W W W O W W W W W W W O W W W W W W W Se O O W W O O O O O -1.741 0.00 1242 A 5.31 4.11 4.02 3.58 3.21 2.87 2.86 2.62 2.58 2.31 2.08 2.06 2.02 1.81 1.67 1.61 1.49 1.49 1.35 1.27 1.23 1.18 1.12 1.08 1.01 3 3 3 3 3 3 3 3 3 3 1 3 3 1 3 3 1 3 3 1 1 3 1 3 3 D:yz D:yz D:yz D:yz D:yz D:yz D:xz D:yz D:yz D:z2 P:y D:xz D:yz P:y D:xy D:xz P:y D:yz D:z2 P:y P:y D:xz P:y D:z2 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 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -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 0.80 1.33 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 1.33 0.80 0.80 291 275 279 286 283 292 276 284 282 284 248 281 287 242 284 290 269 278 292 256 216 285 270 276 292 W W W W W W W W W W O W W O W W O W W O O W O W W -1.726 0.00 1243 A 8.09 7.65 3.52 3.35 3.24 3.15 2.61 2.49 2.37 2.33 2.27 2.06 1.85 1.65 1.64 1.52 1.41 1.39 1.07 1.05 1.05 1.04 1.01 3 3 3 3 3 1 3 3 3 1 3 3 3 3 3 1 3 1 1 3 3 3 3 D:xy D:xy D:xz D:xy D:z2 P:y D:xz D:xz D:xy P:y D:x2-y2 D:xz D:xy D:z2 D:x2-y2 P:z D:x2-y2 P:z P:y D:yz D:z2 D:yz D:xz -4.382 -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 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 0.80 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 1.33 0.80 1.33 1.33 0.80 0.80 0.80 0.80 292 284 286 278 276 251 276 288 275 248 278 281 282 280 284 214 289 254 235 289 282 275 287 W W W W W O W W W O W W W W W O W O O W W W W -1.679 0.00 1244 A 4.94 3.78 3.50 3.27 2.79 2.49 2.43 2.37 2.33 2.01 1.98 1.95 1.91 1.90 1.65 1.63 1.61 1.58 1.53 1.47 1.46 1.38 1.19 1.11 1.09 1.06 1.06 3 3 3 3 3 3 3 3 3 1 3 3 3 3 1 3 3 1 3 3 3 3 3 3 3 3 3 D:yz D:yz P:x P:x D:xy D:xy D:x2-y2 D:xz D:x2-y2 P:y D:xz D:yz P:z D:yz P:x D:yz D:z2 P:z D:z2 P:z D:z2 D:xy D:x2-y2 D:x2-y2 D:xy D:xy D:yz -4.382 -4.382 -7.047 -7.047 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -7.047 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -7.047 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 292 284 273 274 282 291 291 281 281 270 290 277 274 275 240 286 275 213 290 273 289 287 290 278 275 279 278 W W Se Se W W W W W O W W Se W O W W O W Se W W W W W W W -1.625 0.00 1245 A 7.55 6.45 4.31 3.51 3.05 3.04 3.02 2.70 2.39 2.32 2.27 2.09 2.03 1.66 1.66 1.64 1.50 1.32 1.10 1.09 1.09 1.05 3 3 3 3 3 1 3 3 3 1 3 3 3 3 3 3 1 1 1 1 3 3 D:xz D:xz D:xy P:x D:xy P:z D:x2-y2 D:xy D:x2-y2 P:z D:yz D:x2-y2 P:x D:xz D:z2 D:yz P:y P:z P:y P:y D:yz D:xy -4.382 -4.382 -4.382 -7.047 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -7.047 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 0.80 0.80 0.80 1.33 0.80 1.33 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 1.33 0.80 0.80 277 279 286 273 287 223 283 288 285 232 277 288 274 278 279 292 254 221 219 261 286 279 W W W Se W O W W W O W W Se W W W O O O O W W -1.547 0.00 1246 A 5.91 4.97 4.26 3.40 2.92 2.90 2.62 1.98 1.97 1.83 1.69 1.53 1.34 1.30 1.28 1.25 1.24 1.21 1.20 1.16 1.12 1.08 1.04 1.03 3 3 3 3 3 3 3 1 3 1 3 3 1 3 1 3 1 3 3 3 3 3 1 3 D:xy D:xy D:xz D:x2-y2 D:xy D:xy D:xz P:y D:xz P:y D:xz D:yz P:y D:x2-y2 P:z D:z2 P:z D:z2 D:x2-y2 D:xz D:x2-y2 D:xz P:z D:x2-y2 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -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 1.33 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 286 288 277 285 279 277 286 254 287 261 279 275 223 281 254 285 223 288 284 288 277 278 232 276 W W W W W W W O W O W W O W O W O W W W W W O W -1.477 0.00 1247 A 13.98 6.09 4.80 4.74 4.01 2.58 2.32 2.26 2.14 1.98 1.88 1.26 1.01 1.01 3 3 1 3 1 3 3 3 3 3 3 3 3 3 D:xz D:xz P:z D:z2 P:z D:z2 D:x2-y2 D:xz D:yz D:xy D:z2 D:xy D:yz D:xz -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 286 288 254 288 261 284 285 278 279 292 291 277 292 287 W W O W O W W W W W W W W W -1.432 0.00 1248 A 8.63 5.74 5.30 4.99 3.55 3.13 2.82 2.76 2.65 2.42 2.12 2.01 1.99 1.88 1.74 1.50 1.49 1.34 1.15 1.05 3 3 3 3 3 3 1 1 1 3 1 3 3 1 3 1 3 3 3 1 D:xz D:z2 D:z2 D:z2 D:xz D:x2-y2 P:x P:x P:x D:xz P:x D:yz D:xz P:z D:x2-y2 P:z D:yz D:x2-y2 D:xy P:x -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 1.33 278 282 283 275 282 275 242 231 243 283 216 277 287 216 282 242 284 283 279 237 W W W W W W O O O W O W W O W O W W W O -1.417 0.00 1249 A 8.03 5.38 3.77 3.65 3.26 2.92 2.69 2.61 2.43 2.17 2.14 1.76 1.76 1.65 1.64 1.55 1.46 1.25 1.24 1.22 1.22 1.18 1.17 1.13 1.04 1.03 1.00 3 3 3 3 3 1 3 3 3 1 3 3 1 3 1 1 3 1 3 1 3 1 1 3 3 3 3 D:yz D:yz D:yz D:x2-y2 P:z P:y D:yz D:z2 D:yz P:y D:z2 D:yz P:z D:z2 P:y P:z P:z P:y D:x2-y2 P:z D:yz P:z P:y P:y D:xy D:z2 D:xz -4.382 -4.382 -4.382 -4.382 -7.047 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -7.047 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -7.047 -4.382 -4.382 -4.382 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 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 0.80 0.80 0.80 278 292 287 280 274 231 282 280 283 270 275 289 229 282 260 226 273 243 289 252 291 258 242 273 275 287 277 W W W W Se O W W W O W W O W O O Se O W O W O O Se W W W -1.379 0.00 1250 A 7.31 5.54 5.04 4.65 3.57 3.39 2.85 2.70 2.48 2.44 2.36 2.07 1.96 1.96 1.87 1.66 1.65 1.57 1.47 1.47 1.30 1.10 3 3 3 3 3 3 1 1 3 3 3 1 3 3 1 1 3 1 3 3 3 1 D:xz D:z2 D:z2 D:z2 D:x2-y2 D:xz P:x P:x D:xy D:xy D:xz P:z D:yz D:x2-y2 P:z P:x D:x2-y2 P:x D:xy D:x2-y2 D:xy P:x -4.382 -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 -9.955 -4.382 -9.955 -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 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 1.33 0.80 0.80 0.80 1.33 287 284 291 292 284 291 270 260 291 276 292 248 275 281 269 248 283 269 287 292 286 256 W W W W W W O O W W W O W W O O W O W W W O -1.267 0.00 1251 A 4.85 3.23 3.22 2.85 2.67 2.39 2.35 2.33 2.08 2.06 2.03 1.98 1.81 1.75 1.67 1.66 1.64 1.57 1.51 1.38 1.35 1.33 1.15 1.13 1.06 1.05 1.01 1.00 3 3 3 3 3 3 1 3 3 3 1 3 3 3 3 3 3 3 3 1 3 1 3 3 3 1 1 3 D:z2 D:xy D:yz D:yz D:z2 D:yz P:y D:yz D:xy D:xy P:y D:yz P:z D:z2 D:yz D:xz D:xz P:z D:yz P:z D:yz P:y D:z2 D:xy D:x2-y2 P:y P:z D:yz -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -7.047 -4.382 -4.382 -4.382 -4.382 -7.047 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 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 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 0.80 1.33 1.33 0.80 280 275 289 281 285 278 216 275 291 287 229 292 273 290 285 285 280 274 283 247 290 269 278 277 281 258 230 291 W W W W W W O W W W O W Se W W W W Se W O W O W W W O O W -1.250 0.00 1252 A 4.29 4.20 3.78 3.61 3.23 3.22 2.41 2.24 2.22 2.01 1.90 1.77 1.71 1.63 1.55 1.52 1.50 1.41 1.37 1.20 1.19 1.09 1.06 1.05 1.02 1.02 3 3 3 3 3 3 3 3 3 3 1 3 3 3 3 1 1 3 3 3 1 1 1 3 3 1 D:x2-y2 D:xy D:x2-y2 D:xy D:xy D:yz D:xy D:x2-y2 D:xz D:yz P:x D:xz D:z2 D:yz D:xy P:x P:y D:xy D:xy D:xz P:y P:x P:y D:z2 D:xz P:y -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 -9.955 -4.382 -4.382 -4.382 -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 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 1.33 285 290 281 279 276 287 277 290 287 283 259 291 292 291 286 234 247 292 281 292 230 255 260 284 285 243 W W W W W W W W W W O W W W W O O W W W O O O W W O -1.212 0.00 1253 A 4.91 4.38 4.22 4.02 3.92 3.38 3.10 3.05 2.74 2.35 1.99 1.70 1.63 1.52 1.49 1.49 1.47 1.47 1.36 1.32 1.23 1.10 1.07 3 3 3 3 3 1 3 3 1 3 3 3 1 3 3 3 3 1 3 1 3 3 1 D:yz D:yz D:yz D:xy D:xy P:y D:yz P:x P:y P:x D:xy D:xy P:y P:z D:xy D:yz D:yz P:z D:xy P:x D:z2 D:z2 P:y -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -7.047 -9.955 -7.047 -4.382 -4.382 -9.955 -7.047 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 1.33 282 284 276 289 284 248 283 274 242 273 282 275 243 273 288 289 291 215 283 258 290 285 268 W W W W W O W Se O Se W W O Se W W W O W O W W O -1.177 0.00 1254 A 5.75 4.55 3.42 3.30 2.86 2.49 2.35 2.05 1.81 1.77 1.69 1.65 1.63 1.60 1.60 1.53 1.46 1.32 1.28 1.23 1.04 3 3 3 3 3 3 3 3 3 1 1 3 3 1 3 3 3 4 3 3 3 P:z D:xz D:yz P:z P:x D:z2 D:x2-y2 D:z2 D:xy P:x P:z D:yz D:yz P:y D:xy D:xz D:x2-y2 S D:x2-y2 D:xy D:xy -7.047 -4.382 -4.382 -7.047 -7.047 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -19.242 -4.382 -4.382 -4.382 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 0.80 0.80 2.00 0.80 0.80 0.80 273 281 278 274 273 285 289 282 286 239 252 286 292 231 278 290 280 274 284 279 276 Se W W Se Se W W W W O O W W O W W W Se W W W -1.115 0.00 1255 A 4.74 4.51 3.85 3.35 3.00 2.71 2.60 2.25 2.04 1.92 1.82 1.77 1.56 1.45 1.30 1.24 1.22 1.20 1.10 1.08 1.04 1.02 1.01 3 3 3 3 3 3 3 3 3 3 3 3 3 1 1 1 3 3 1 1 3 1 1 D:yz D:yz D:xy D:yz D:xy D:xz D:xy D:yz D:yz D:yz D:x2-y2 D:xy D:yz P:z P:x P:y D:xy D:x2-y2 P:y P:x D:z2 P:x P:x -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -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 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 1.33 1.33 279 288 292 286 277 290 279 287 277 281 281 278 291 227 234 266 286 276 256 224 288 241 272 W W W W W W W W W W W W W O O O W W O O W O O -1.090 0.00 1256 A 7.23 6.90 3.16 3.08 2.89 2.57 2.36 2.22 2.06 2.06 1.69 1.68 1.65 1.60 1.54 1.37 1.26 1.24 1.21 1.20 1.17 1.15 1.13 1.11 1.08 1.00 3 3 1 1 3 3 3 3 4 4 3 1 3 1 1 3 1 3 2 3 3 3 3 1 3 1 P:y P:y P:y P:y P:z D:x2-y2 D:z2 P:z S S D:z2 P:x D:yz P:x P:z D:xy P:z D:x2-y2 D:z2 D:yz D:z2 P:x D:x2-y2 P:x D:z2 P:x -7.047 -7.047 -9.955 -9.955 -7.047 -4.382 -4.382 -7.047 -19.242 -19.242 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 8.574 -4.382 -4.382 -7.047 -4.382 -9.955 -4.382 -9.955 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 2.00 2.00 0.80 1.33 0.80 1.33 1.33 0.80 1.33 0.80 0.00 0.80 0.80 1.33 0.80 1.33 0.80 1.33 273 274 220 268 274 280 278 273 273 274 275 268 291 267 220 282 216 282 274 276 291 274 285 269 284 231 Se Se O O Se W W Se Se Se W O W O O W O W Se W W Se W O W O -1.049 0.00 1257 A 3.98 3.45 2.53 2.49 2.32 2.19 2.14 1.94 1.85 1.84 1.71 1.65 1.52 1.44 1.43 1.43 1.39 1.37 1.28 1.26 1.22 1.21 1.18 1.18 1.18 1.08 1.05 1.05 3 3 3 3 3 3 3 3 3 3 3 3 3 1 1 3 1 1 3 3 1 3 1 3 3 3 3 3 D:xy D:xy D:yz D:yz D:yz D:yz D:xy D:xz D:yz D:xz D:xz D:xy P:y P:y P:z D:x2-y2 P:y P:x D:x2-y2 D:xy P:x D:yz P:y D:x2-y2 D:yz D:yz 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 -7.047 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -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 0.80 0.80 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 283 289 291 276 278 285 284 285 283 281 290 280 274 243 233 284 248 258 281 282 229 281 269 280 275 284 292 291 W W W W W W W W W W W W Se O O W O O W W O W O W W W W W -1.022 0.00 1258 A 7.21 5.11 4.99 4.48 3.29 2.62 2.58 2.43 2.28 1.85 1.85 1.73 1.73 1.58 1.55 1.54 1.47 1.30 1.23 1.20 1.15 1.04 1.00 3 3 3 3 3 3 3 3 3 1 1 3 3 3 3 1 3 1 1 1 3 3 1 D:xy D:yz D:yz D:z2 D:xy D:xy D:yz D:xz D:xy P:z P:x D:xy D:xy D:xy D:z2 P:y D:yz P:x P:z P:z D:z2 D:x2-y2 P:y -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 -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 1.33 1.33 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 0.80 0.80 1.33 275 282 287 289 284 292 291 276 291 262 217 283 289 278 290 219 281 213 244 240 276 278 260 W W W W W W W W W O O W W W W O W O O O W W O -0.922 0.00 1259 A 4.26 4.06 3.74 2.36 2.08 2.05 1.88 1.81 1.76 1.67 1.61 1.48 1.41 1.27 1.21 1.18 1.18 1.15 1.10 1.01 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 3 3 3 D:xy P:z D:yz D:xz P:z D:yz D:xy D:yz D:z2 D:xz D:yz D:xz D:yz D:xy P:y P:z P:x D:x2-y2 D:z2 D:z2 -4.382 -7.047 -4.382 -4.382 -7.047 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -7.047 -9.955 -7.047 -4.382 -4.382 -4.382 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 0.80 290 274 275 285 273 281 291 287 281 280 276 290 290 287 273 252 273 288 276 289 W Se W W Se W W W W W W W W W Se O Se W W W -0.824 0.00 1260 A 4.56 4.53 3.14 2.88 1.91 1.85 1.73 1.70 1.70 1.61 1.56 1.50 1.46 1.43 1.30 1.25 1.22 1.15 1.13 1.06 1.06 3 3 3 3 3 3 3 3 3 3 3 3 1 3 1 3 3 1 3 3 3 D:xy D:xy D:xy D:xy D:x2-y2 D:x2-y2 P:x D:z2 D:xz D:x2-y2 D:xy D:yz P:x D:yz P:x D:xy D:xz P:y D:x2-y2 D:z2 D:x2-y2 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -7.047 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 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 1.33 0.80 0.80 1.33 0.80 0.80 0.80 279 286 290 288 288 285 274 286 277 281 277 292 255 279 227 284 286 254 277 285 278 W W W W W W Se W W W W W O W O W W O W W W -0.792 0.00 1261 A 6.19 4.99 4.46 3.17 2.33 2.04 2.03 1.86 1.76 1.50 1.48 1.36 1.32 1.26 1.25 1.23 1.19 1.07 1.07 1.04 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 3 3 1 3 3 P:z D:xz P:z D:z2 D:xz D:xz P:x P:x D:xy D:xz D:x2-y2 D:yz D:x2-y2 P:x D:xy D:z2 D:yz P:x D:z2 D:xz -7.047 -4.382 -7.047 -4.382 -4.382 -4.382 -7.047 -7.047 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 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 1.33 0.80 0.80 0.80 1.33 0.80 0.80 273 279 274 283 283 292 274 273 285 288 291 284 282 243 279 282 286 237 285 277 Se W Se W W W Se Se W W W W W O W W W O W W -0.741 0.00 1262 A 8.61 5.21 4.18 4.08 2.11 1.99 1.94 1.71 1.67 1.66 1.55 1.49 1.44 1.31 1.26 1.14 1.12 1.03 3 3 3 3 1 1 3 3 1 1 3 3 3 1 3 3 3 1 D:xz D:z2 D:xz D:xz P:z P:x P:z D:z2 P:z P:x D:xy D:x2-y2 D:xz P:x D:xz D:z2 D:x2-y2 P:z -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -7.047 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 277 275 279 278 223 218 273 279 232 225 289 278 280 231 283 283 283 216 W W W W O O Se W O O W W W O W W W O -0.716 0.00 1263 A 4.45 4.17 3.42 3.05 2.81 2.70 2.57 2.26 2.24 2.17 2.08 2.06 2.06 1.68 1.67 1.61 1.54 1.51 1.45 1.30 1.26 1.22 1.21 -1.21 1.16 1.15 1.13 1.11 1.10 1.10 3 2 2 2 2 2 3 3 1 2 2 3 2 1 2 1 1 2 2 3 2 3 2 2 2 1 3 2 1 1 P:z S S S S S D:yz D:xz S S S D:z2 S S S S S S S D:yz S D:xy S S S S D:yz S S S -7.047 3.073 3.073 3.073 3.073 3.073 -4.382 -4.382 -6.581 3.073 3.073 -4.382 3.073 -6.581 3.073 -6.581 -6.581 3.073 3.073 -4.382 3.073 -4.382 3.073 3.073 3.073 -6.581 -4.382 3.073 -6.581 -6.581 1.33 0.00 0.00 0.00 0.00 0.00 0.80 0.80 1.00 0.00 0.00 0.80 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.80 0.00 0.80 0.00 0.00 0.00 1.00 0.80 0.00 1.00 1.00 274 68 206 194 67 190 292 277 206 207 189 275 184 194 170 68 67 193 176 289 191 287 175 196 155 190 278 195 184 170 Se H H H H H W W H H H W H H H H H H H W H W H H H H W H H H -0.709 0.00 1264 A 3.49 3.11 2.15 2.05 1.93 1.86 1.82 1.63 1.60 1.43 1.41 1.39 1.35 1.34 1.30 1.28 1.25 1.23 1.21 1.21 1.20 1.13 1.12 1.12 1.03 1.01 3 2 2 2 2 2 3 2 3 3 3 1 3 2 2 3 3 1 3 3 3 2 1 2 1 3 D:yz S S S S S P:z S D:yz D:yz P:z S D:z2 S S D:x2-y2 D:xy S D:xz D:yz D:yz S S S S D:xy -4.382 3.073 3.073 3.073 3.073 3.073 -7.047 3.073 -4.382 -4.382 -7.047 -6.581 -4.382 3.073 3.073 -4.382 -4.382 -6.581 -4.382 -4.382 -4.382 3.073 -6.581 3.073 -6.581 -4.382 0.80 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.80 0.80 1.33 1.00 0.80 0.00 0.00 0.80 0.80 1.00 0.80 0.80 0.80 0.00 1.00 0.00 1.00 0.80 292 68 206 194 67 190 274 207 287 283 273 206 290 170 189 278 278 68 281 278 280 184 194 176 67 279 W H H H H H Se H W W Se H W H H W W H W W W H H H H W -0.700 0.00 1265 A 15.80 15.10 11.90 7.59 7.26 7.20 6.12 5.71 5.27 -4.74 4.05 3.97 3.59 3.25 3.00 -2.74 -2.69 2.57 -2.33 2.26 2.14 2.03 1.95 1.95 1.84 1.78 1.76 -1.55 1.49 -1.46 -1.43 1.39 -1.25 -1.23 -1.21 1.19 -1.11 1.08 -1.07 -1.05 -1.03 2 2 2 1 2 1 2 1 2 2 1 2 2 2 2 3 2 2 2 1 1 1 2 1 2 2 1 1 2 2 3 2 2 2 3 2 2 1 2 3 1 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 P:y S S P:x S S S P:x S P:y S S 3.073 3.073 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 11.266 3.073 3.073 5.519 -6.581 -6.581 -6.581 3.073 -6.581 3.073 3.073 -6.581 -6.581 3.073 5.519 11.266 3.073 5.519 3.073 11.266 3.073 5.519 -6.581 5.519 11.266 -6.581 0.00 0.00 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 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 111 96 91 96 88 111 104 91 80 90 88 112 94 89 107 17 92 110 1 80 94 110 97 104 95 106 89 92 109 12 6 81 17 86 7 101 2 107 2 14 90 H H H H H H H H H H H H H H H C H H C H H H H H H H H H H C C H C H C H C H C C H -0.675 0.00 1266 A 6.20 4.60 2.80 2.64 2.22 2.16 1.84 1.80 1.76 1.67 1.62 1.50 1.40 1.37 1.33 1.28 1.27 1.20 1.17 1.15 1.15 1.15 1.11 1.10 1.06 3 3 3 3 1 3 3 1 3 3 3 3 3 3 3 1 3 3 3 3 1 3 3 3 3 D:xy D:yz D:yz D:yz P:y P:x D:yz P:x D:x2-y2 D:yz D:x2-y2 D:xz D:z2 D:yz P:z P:z D:xz P:z D:xz D:xz P:y D:yz D:x2-y2 D:xz D:yz -4.382 -4.382 -4.382 -4.382 -9.955 -7.047 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -7.047 -9.955 -4.382 -7.047 -4.382 -4.382 -9.955 -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 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 282 284 282 278 242 274 276 240 280 291 291 277 285 275 273 213 288 274 276 279 269 283 275 280 287 W W W W O Se W O W W W W W W Se O W Se W W O W W W W -0.651 0.00 1267 A 12.82 10.65 7.97 7.91 5.50 4.98 4.96 3.76 3.69 3.65 3.64 3.13 3.09 2.92 2.91 -2.44 2.16 -2.16 2.14 2.12 -2.10 2.01 2.01 1.85 -1.78 1.73 -1.59 1.58 -1.55 1.51 1.50 -1.47 1.47 1.45 1.38 1.34 -1.27 1.25 1.24 1.22 1.12 -1.12 -1.10 1.10 -1.10 1.01 -1.00 2 2 1 2 1 1 2 2 2 2 2 2 2 2 2 2 1 2 1 1 2 2 1 1 3 1 2 2 2 2 2 2 2 1 2 2 3 2 1 2 2 2 2 2 3 1 3 S S S S S S S S S S S S S S S P:x S P:x S S S S S S S S P:x S P:x 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 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 5.519 -6.581 5.519 -6.581 -6.581 3.073 3.073 -6.581 -6.581 11.266 -6.581 5.519 3.073 5.519 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 11.266 3.073 -6.581 3.073 3.073 3.073 5.519 3.073 11.266 -6.581 11.266 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 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 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 170 155 170 159 155 159 154 156 175 172 162 67 206 68 176 44 175 40 172 154 164 194 206 162 37 67 39 160 41 190 174 157 195 156 161 158 38 191 194 153 75 163 37 66 36 68 39 H H H H H H H H H H H H H H H C H C H H H H H H C H C H C H H H H H H H C H H H H H C H C H C -0.589 0.00 1268 A 10.74 7.50 6.74 4.75 3.23 3.16 2.77 2.56 2.52 2.34 2.21 2.16 2.07 2.05 2.00 1.53 1.50 1.48 1.36 1.27 1.27 3 3 3 3 3 1 3 1 3 1 1 1 1 3 3 1 1 1 1 3 3 D:xz D:xz D:xz D:z2 D:xz P:z D:xy P:x D:xy P:x P:x P:x P:z D:z2 D:z2 P:x P:z P:x P:z D:x2-y2 D:xz -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -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 -4.382 0.80 0.80 0.80 0.80 0.80 1.33 0.80 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 0.80 286 287 288 292 292 254 286 256 288 260 270 265 261 284 288 266 265 250 256 292 291 W W W W W O W O W O O O O W W O O O O W W -0.556 0.00 1269 A 5.63 4.78 4.71 4.02 3.86 3.85 3.39 3.16 2.91 2.89 2.64 2.61 2.45 2.38 2.31 2.21 2.15 2.05 -1.81 1.80 1.60 1.59 1.58 1.58 1.57 1.56 1.51 1.48 -1.38 1.37 1.28 1.27 1.22 1.21 -1.17 -1.16 1.15 -1.13 1.11 1.02 2 2 2 2 2 2 2 3 1 2 3 2 2 1 2 2 1 2 3 2 3 1 2 2 3 1 1 1 3 1 1 1 1 3 2 2 1 3 1 2 S S S S S S S D:z2 S S D:z2 S S S S S S S S S D:x2-y2 S S S D:xz S S S S S P:z S P:x D:z2 S S S S S S 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -4.382 -6.581 3.073 -4.382 3.073 3.073 -6.581 3.073 3.073 -6.581 3.073 11.266 3.073 -4.382 -6.581 3.073 3.073 -4.382 -6.581 -6.581 -6.581 11.266 -6.581 -9.955 -6.581 -9.955 -4.382 3.073 3.073 -6.581 11.266 -6.581 3.073 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 1.00 0.00 0.80 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.80 1.00 0.00 0.00 0.80 1.00 1.00 1.00 0.00 1.00 1.33 1.00 1.33 0.80 0.00 0.00 1.00 0.00 1.00 0.00 137 144 138 143 121 132 131 291 137 136 284 120 151 132 118 129 121 145 33 133 291 136 147 141 287 145 144 143 30 138 264 129 269 275 130 123 120 27 131 148 H H H H H H H W H H W H H H H H H H C H W H H H W H H H C H O H O W H H H C H H -0.548 0.00 1270 A 7.63 6.32 5.79 3.97 3.12 2.99 2.76 2.57 2.27 2.26 2.16 2.11 2.00 1.96 1.61 1.60 1.58 1.50 1.48 1.44 1.41 1.31 1.29 1.28 1.23 1.22 1.22 1.14 1.09 3 3 3 3 1 1 2 1 3 2 2 3 1 2 2 2 2 1 3 1 2 3 1 2 1 1 2 2 3 D:z2 D:z2 D:xz D:x2-y2 P:z P:x S P:x D:z2 S S D:z2 P:z S S S S P:x D:xz S S D:x2-y2 P:x S S P:z S S D:x2-y2 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 3.073 -9.955 -4.382 3.073 3.073 -4.382 -9.955 3.073 3.073 3.073 3.073 -9.955 -4.382 -6.581 3.073 -4.382 -9.955 3.073 -6.581 -9.955 3.073 3.073 -4.382 0.80 0.80 0.80 0.80 1.33 1.33 0.00 1.33 0.80 0.00 0.00 0.80 1.33 0.00 0.00 0.00 0.00 1.33 0.80 1.00 0.00 0.80 1.33 0.00 1.00 1.33 0.00 0.00 0.80 291 284 287 291 264 269 137 260 292 138 144 287 251 132 143 131 121 266 291 137 136 284 248 120 132 248 151 129 287 W W W W O O H O W H H W O H H H H O W H H W O H H O H H W -0.520 0.00 1271 A 6.48 6.42 5.54 3.59 3.43 3.28 3.17 2.65 2.64 2.29 2.21 1.93 1.87 1.69 1.66 1.62 1.46 1.31 1.22 1.20 3 3 3 3 1 1 3 3 1 3 1 1 3 1 3 3 1 3 3 3 D:z2 D:z2 D:xz D:x2-y2 P:z P:z D:x2-y2 D:z2 P:x D:yz P:x P:x D:x2-y2 P:z D:z2 D:xz P:x D:yz D:xz D:x2-y2 -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 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 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 1.33 0.80 0.80 1.33 0.80 0.80 0.80 282 275 278 275 235 219 282 283 242 283 231 216 283 216 278 282 243 275 283 278 W W W W O O W W O W O O W O W W O W W W -0.482 0.00 1272 A 3.74 3.66 3.22 1.78 1.67 1.53 1.45 1.32 1.27 1.25 1.21 1.14 1.13 1.13 1.05 1.04 1.04 1.03 3 3 3 3 3 3 3 3 3 3 3 3 1 3 1 3 3 3 D:z2 D:x2-y2 D:x2-y2 D:z2 D:yz D:yz D:yz D:z2 D:x2-y2 D:xy D:xy D:x2-y2 P:x D:xy P:y D:x2-y2 D:x2-y2 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 -9.955 -4.382 -9.955 -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 1.33 0.80 1.33 0.80 0.80 0.80 275 276 289 276 284 277 280 283 290 287 281 288 215 285 268 291 280 285 W W W W W W W W W W W W O W O W W W -0.437 0.00 1273 A 3.66 3.41 3.37 3.18 3.17 2.71 2.69 2.42 2.39 2.36 2.31 2.19 2.19 2.15 2.03 1.95 1.95 1.94 1.85 1.79 1.62 1.60 1.59 1.54 1.48 1.47 1.45 1.43 1.38 1.36 -1.35 1.33 1.30 1.29 1.26 1.21 -1.17 -1.16 1.15 1.15 1.11 1.03 1.02 2 3 2 2 3 2 2 2 2 3 1 2 2 2 2 2 1 2 1 2 1 2 1 2 1 2 2 1 1 1 2 1 1 2 1 1 2 2 3 1 1 2 2 S D:z2 S S D:x2-y2 S S S S D:xz 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 P:x P:z D:xy S S S S 3.073 -4.382 3.073 3.073 -4.382 3.073 3.073 3.073 3.073 -4.382 -6.581 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 -6.581 3.073 -6.581 3.073 -6.581 3.073 -6.581 3.073 3.073 -6.581 -6.581 -6.581 5.519 -6.581 -6.581 3.073 -6.581 -6.581 5.519 5.519 -4.382 -6.581 -6.581 3.073 3.073 0.00 0.80 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.80 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.80 1.00 1.00 0.00 0.00 205 280 184 189 281 66 198 176 69 281 205 195 206 193 207 160 195 67 198 75 189 159 91 91 184 155 156 160 206 193 55 67 176 161 66 207 57 6 276 69 159 73 94 H W H H W H H H H W H H 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 C W H H H H -0.423 0.00 1274 A 5.56 5.29 5.08 -4.10 3.00 2.93 2.91 2.58 2.55 2.45 2.36 2.36 2.11 2.06 2.01 1.91 1.85 -1.80 1.74 1.71 1.69 1.66 1.63 1.61 -1.42 -1.39 1.35 1.32 1.31 1.25 1.22 1.21 -1.20 1.20 1.19 1.15 1.12 1.08 1.08 -1.07 1.04 1.04 1 2 3 2 2 2 3 3 1 2 3 3 2 1 3 2 1 2 2 3 1 1 3 3 2 2 1 1 2 2 1 3 2 1 1 1 2 1 1 2 1 3 S S D:z2 P:z S S D:xz D:yz S S D:xz D:z2 S S D:x2-y2 S P:z P:z S P:z S S D:yz D:xy P:z P:z P:z S S S S D:xy P:z P:y S S S P:x P:x P:z P:z D:z2 -6.581 3.073 -4.382 5.519 3.073 3.073 -4.382 -4.382 -6.581 3.073 -4.382 -4.382 3.073 -6.581 -4.382 3.073 -9.955 5.519 3.073 -7.047 -6.581 -6.581 -4.382 -4.382 5.519 5.519 -9.955 -6.581 3.073 3.073 -6.581 -4.382 5.519 -9.955 -6.581 -6.581 3.073 -9.955 -9.955 5.519 -9.955 -4.382 1.00 0.00 0.80 0.00 0.00 0.00 0.80 0.80 1.00 0.00 0.80 0.80 0.00 1.00 0.80 0.00 1.33 0.00 0.00 1.33 1.00 1.00 0.80 0.80 0.00 0.00 1.33 1.00 0.00 0.00 1.00 0.80 0.00 1.33 1.00 1.00 0.00 1.33 1.33 0.00 1.33 0.80 91 91 280 6 89 94 280 278 89 80 281 281 104 94 276 112 233 1 88 274 104 97 281 280 14 7 230 88 97 98 98 276 8 228 112 80 106 228 229 2 229 282 H H W C H H W W H H W W H H W H O C H Se H H W W C C O H H H H W C O H H H O O C O W -0.422 0.00 1275 A 8.95 8.50 -6.55 4.89 4.81 4.13 3.81 3.47 3.42 -2.93 2.74 2.70 2.57 2.36 -2.17 2.01 -1.99 -1.99 1.90 1.86 1.86 1.79 1.75 1.74 1.60 1.56 -1.54 1.44 1.31 1.29 1.22 1.20 1.19 1.12 1.11 1.11 1.07 1.07 1.05 1.04 1.03 1.02 1.01 1 2 2 2 2 1 2 2 1 2 2 1 2 1 2 2 2 2 1 1 2 2 1 1 2 2 2 1 2 2 2 2 2 3 2 1 2 3 3 2 2 3 1 S S P:z S S S S S S P:z S S S S P:z S P:z P:z S S S S S S S S P:z S S S S S S D:x2-y2 S S S D:xz D:z2 S S D:z2 S -6.581 3.073 5.519 3.073 3.073 -6.581 3.073 3.073 -6.581 5.519 3.073 -6.581 3.073 -6.581 5.519 3.073 5.519 5.519 -6.581 -6.581 3.073 3.073 -6.581 -6.581 3.073 3.073 5.519 -6.581 3.073 3.073 3.073 3.073 3.073 -4.382 3.073 -6.581 3.073 -4.382 -4.382 3.073 3.073 -4.382 -6.581 1.00 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 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 1.00 0.00 0.80 0.80 0.00 0.00 0.80 1.00 91 91 6 94 89 89 80 104 94 1 112 104 88 97 7 98 14 8 98 88 106 97 80 112 205 95 2 95 66 189 101 207 184 276 198 205 193 280 280 81 176 281 101 H H C H H H H H H C H H H H C H C C H H H H H H H H C H H H H H H W H H H W W H H W H -0.383 0.00 1276 A 4.41 4.06 2.78 2.56 2.43 2.32 2.12 2.12 1.95 1.91 1.56 1.48 1.43 1.41 1.21 1.20 1.19 1.09 1.04 1.02 1.01 3 3 3 1 3 3 3 3 3 3 3 3 3 3 3 1 3 3 3 1 3 D:z2 D:xz D:x2-y2 P:z D:yz D:z2 D:z2 D:z2 D:yz D:yz D:xy D:xz D:x2-y2 D:x2-y2 D:xy P:y D:yz P:y D:z2 P:y D:yz -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 -9.955 -4.382 -7.047 -4.382 -9.955 -4.382 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 1.33 0.80 1.33 0.80 1.33 0.80 289 285 289 258 289 284 290 285 280 281 289 283 281 291 290 253 290 273 291 228 291 W W W O W W W W W W W W W W W O W Se W O W -0.370 0.00 1277 A 7.81 3.83 2.67 2.52 2.44 2.44 2.21 2.20 1.76 1.73 1.66 1.64 1.60 1.48 1.39 1.10 1.03 3 3 1 3 3 3 3 3 1 1 2 1 3 1 2 1 2 D:x2-y2 D:x2-y2 P:y D:xy D:xy D:yz D:x2-y2 D:x2-y2 P:x P:x S P:x D:yz P:x S P:x S -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 3.073 -9.955 -4.382 -9.955 3.073 -9.955 3.073 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.00 1.33 0.80 1.33 0.00 1.33 0.00 281 276 214 276 290 276 285 290 259 215 207 230 285 234 176 224 205 W W O W W W W W O O H O W O H O H -0.353 0.00 1278 A 10.73 6.31 4.75 4.69 4.53 -4.43 4.17 4.16 4.11 3.97 3.87 3.23 3.15 -3.08 3.06 3.04 3.01 2.95 2.81 2.65 2.60 2.45 2.42 2.07 2.02 2.01 1.90 -1.78 -1.74 1.66 1.60 -1.51 1.43 -1.42 1.41 1.37 1.36 -1.34 1.30 -1.30 -1.28 -1.28 -1.28 1.24 -1.24 -1.21 -1.19 1.18 1.18 1.17 -1.17 1.13 1.07 -1.05 -1.04 2 1 2 2 2 2 1 2 2 2 1 2 1 2 2 2 2 1 2 1 1 1 1 2 1 2 2 2 2 1 1 2 1 2 2 2 2 2 1 2 2 2 3 2 2 2 2 2 2 2 2 1 3 2 2 S S S S S P:z S S S S S S S P:z S S S S S S S S S S S S S P:z P:z S S P:z S P:z S S S P:y S P:y P:z P:z S S P:y P:x P:z S S S S S D:z2 P:z P:y 3.073 -6.581 3.073 3.073 3.073 5.519 -6.581 3.073 3.073 3.073 -6.581 3.073 -6.581 5.519 3.073 3.073 3.073 -6.581 3.073 -6.581 -6.581 -6.581 -6.581 3.073 -6.581 3.073 3.073 5.519 5.519 -6.581 -6.581 5.519 -6.581 5.519 3.073 3.073 3.073 5.519 -6.581 5.519 5.519 5.519 11.266 3.073 5.519 5.519 5.519 3.073 3.073 3.073 3.073 -6.581 -4.382 5.519 5.519 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 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 0.00 0.00 0.00 0.00 0.00 1.00 0.80 0.00 0.00 74 74 200 199 207 60 200 79 206 191 206 68 199 57 195 176 160 207 198 160 198 195 191 161 68 76 203 63 56 176 79 4 158 54 158 184 159 61 161 39 58 61 4 202 38 63 53 154 156 192 196 203 280 55 37 H H H H H C H H H H H H H C H H H H H H H H H H H H H C C H H C H C H H H C H C C C C H C C C H H H H H W C C -0.331 0.00 1279 A 6.08 5.49 2.49 1.85 1.79 1.60 1.58 1.55 1.52 1.46 1.46 1.45 1.44 1.36 1.33 1.22 1.20 1.16 1.08 1.06 1.01 3 3 3 3 3 1 3 3 1 2 1 3 3 3 3 3 3 1 3 1 3 D:x2-y2 P:z D:x2-y2 D:yz D:xz P:x D:x2-y2 P:y S S P:z D:xz D:x2-y2 D:x2-y2 D:yz D:z2 D:z2 P:z D:xz P:x D:xz -4.382 -7.047 -4.382 -4.382 -4.382 -9.955 -4.382 -7.047 -6.581 3.073 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 0.80 1.33 0.80 0.80 0.80 1.33 0.80 1.33 1.00 0.00 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 276 274 281 279 283 215 290 273 160 160 252 290 278 282 281 278 275 214 281 224 279 W Se W W W O W Se H H O W W W W W W O W O W -0.313 0.00 1280 A 8.27 4.63 3.86 3.21 2.48 2.42 2.16 2.15 2.05 1.77 1.71 1.67 1.64 1.56 1.43 1.42 1.41 1.36 1.32 1.14 1.13 -1.13 1.06 1.06 1.02 3 3 3 3 3 3 1 3 3 1 3 1 2 3 2 1 3 1 1 2 3 2 1 1 1 D:x2-y2 D:yz D:z2 D:x2-y2 D:xz D:xy P:y D:xz D:xy P:z D:z2 P:y S D:xz S P:z D:yz S P:z S D:yz P:z P:z P:y P:x -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 3.073 -4.382 3.073 -9.955 -4.382 -6.581 -9.955 3.073 -4.382 5.519 -9.955 -9.955 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.00 0.80 0.00 1.33 0.80 1.00 1.33 0.00 0.80 0.00 1.33 1.33 1.33 285 276 280 280 280 289 222 276 290 215 290 253 206 285 74 244 284 206 249 191 282 60 229 247 258 W W W W W W O W W O W O H W H O W H O H W C O O O -0.302 0.00 1281 A 3.51 3.31 2.63 2.37 2.06 2.03 2.00 1.97 1.95 1.88 1.87 1.79 1.79 1.77 1.77 1.66 1.63 1.60 1.59 1.58 1.56 1.54 1.54 1.51 1.50 -1.37 -1.33 1.33 1.22 1.20 1.20 1.19 1.17 1.17 1.16 1.15 1.09 1.04 1.04 1.04 1.01 2 2 3 2 3 1 2 1 2 1 3 2 2 3 2 3 3 2 2 3 2 1 2 1 2 2 2 2 2 1 2 3 1 2 3 1 1 2 2 2 1 S S D:xz S D:x2-y2 S S S S S D:xy S S D:xy S D:xy D:xz S S D:z2 S S S S S P:y P:y S S S S P:x S S P:x S P:x S S S S 3.073 3.073 -4.382 3.073 -4.382 -6.581 3.073 -6.581 3.073 -6.581 -4.382 3.073 3.073 -4.382 3.073 -4.382 -4.382 3.073 3.073 -4.382 3.073 -6.581 3.073 -6.581 3.073 5.519 5.519 3.073 3.073 -6.581 3.073 -7.047 -6.581 3.073 -7.047 -6.581 -9.955 3.073 3.073 3.073 -6.581 0.00 0.00 0.80 0.00 0.80 1.00 0.00 1.00 0.00 1.00 0.80 0.00 0.00 0.80 0.00 0.80 0.80 0.00 0.00 0.80 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.33 1.00 0.00 1.33 1.00 1.33 0.00 0.00 0.00 1.00 75 73 285 132 285 132 190 75 143 126 289 126 203 284 141 285 289 147 205 289 121 200 200 73 74 24 27 154 151 205 194 274 143 158 273 160 249 66 176 160 190 H H W H W H H H H H W H H W H W W H H W H H H H H C C H H H H Se H H Se H O H H H H -0.292 0.00 1282 A 2.49 2.46 2.40 2.39 2.04 2.00 1.92 1.78 1.75 1.55 1.51 1.45 1.44 1.43 1.42 1.38 1.36 1.35 1.34 1.33 1.31 1.28 1.22 1.14 1.09 1.09 1.04 1.03 1.02 1.01 1.00 3 3 2 3 2 2 2 2 3 1 1 2 2 1 3 2 2 2 2 1 2 2 3 3 1 3 1 3 3 1 1 D:z2 D:xy S D:z2 S S S S D:xz S S S S S D:xy S S S S S S S D:xz D:x2-y2 S D:x2-y2 S D:z2 D:xz S S -4.382 -4.382 3.073 -4.382 3.073 3.073 3.073 3.073 -4.382 -6.581 -6.581 3.073 3.073 -6.581 -4.382 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 -4.382 -4.382 -6.581 -4.382 -6.581 -4.382 -4.382 -6.581 -6.581 0.80 0.80 0.00 0.80 0.00 0.00 0.00 0.00 0.80 1.00 1.00 0.00 0.00 1.00 0.80 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.80 0.80 1.00 0.80 1.00 0.80 0.80 1.00 1.00 280 284 75 290 205 154 73 158 289 160 205 176 103 158 285 66 161 160 157 75 98 153 285 276 103 285 154 284 276 98 176 W W H W H H H H W H H H H H W H H H H H H H W W H W H W W H H -0.283 0.00 1283 A 12.32 9.15 8.86 8.14 6.58 6.23 5.79 5.35 4.10 4.04 -3.50 3.14 -3.02 2.83 2.73 -2.48 -2.45 2.42 2.39 2.34 -1.94 1.83 -1.80 -1.70 1.63 -1.53 -1.52 1.47 -1.41 1.36 1.33 1.20 -1.14 -1.11 1.09 1.05 2 1 2 2 1 2 1 2 2 1 2 2 2 2 2 2 2 2 1 1 2 2 2 3 1 3 2 1 2 1 1 1 2 2 2 1 S S S S S S S S S S P:x S P:x S S P:x P:x S S S P:x S P:y S S S S S P:z S S S P:x P:x S S 3.073 -6.581 3.073 3.073 -6.581 3.073 -6.581 3.073 3.073 -6.581 5.519 3.073 5.519 3.073 3.073 5.519 5.519 3.073 -6.581 -6.581 5.519 3.073 5.519 11.266 -6.581 11.266 3.073 -6.581 5.519 -6.581 -6.581 -6.581 5.519 5.519 3.073 -6.581 0.00 1.00 0.00 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 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 1.00 1.00 1.00 0.00 0.00 0.00 1.00 103 103 98 97 98 96 97 114 99 96 7 106 14 107 112 17 6 87 114 99 2 109 15 14 111 7 105 106 14 87 112 107 1 12 95 92 H H H H H H H H H H C H C H H C C H H H C H C C H C H H C H H H C C H H -0.263 0.00 1284 A 6.48 5.57 5.08 4.65 4.32 -3.49 3.47 -3.37 3.19 3.13 2.84 2.28 2.13 2.02 1.99 -1.95 1.91 -1.90 -1.89 1.84 -1.84 1.76 1.69 1.59 1.50 1.48 1.46 1.43 1.42 1.35 1.33 1.22 1.21 1.14 1.04 1.02 1.01 2 1 2 1 2 2 2 2 1 2 2 2 2 3 2 2 1 2 2 1 2 1 2 1 2 2 1 2 1 3 2 2 2 1 2 1 3 S S S S S P:y S P:y S S S S S D:z2 S P:y S P:y P:y S P:y S S S S S S S S D:yz S S S S S S D:z2 3.073 -6.581 3.073 -6.581 3.073 5.519 3.073 5.519 -6.581 3.073 3.073 3.073 3.073 -4.382 3.073 5.519 -6.581 5.519 5.519 -6.581 5.519 -6.581 3.073 -6.581 3.073 3.073 -6.581 3.073 -6.581 -4.382 3.073 3.073 3.073 -6.581 3.073 -6.581 -4.382 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.80 0.00 0.00 0.00 1.00 0.00 1.00 0.80 132 132 143 126 126 24 147 27 143 121 141 129 137 290 151 33 137 30 23 121 26 129 124 141 75 148 124 103 147 276 144 118 98 103 96 151 275 H H H H H C H C H H H H H W H C H C C H C H H H H H H H H W H H H H H H W -0.241 0.00 1285 A 5.41 4.74 4.60 3.47 3.45 3.08 3.05 2.78 2.63 2.20 2.13 2.06 1.76 1.75 1.67 1.62 -1.59 -1.55 1.44 1.38 1.26 1.24 1.22 1.21 1.15 1.09 3 3 3 3 3 3 2 2 1 1 1 2 1 3 1 1 2 2 3 2 1 2 1 2 3 3 D:z2 D:z2 P:x P:x D:xz D:x2-y2 S S S S P:z S S D:yz P:y P:z P:y P:y D:z2 S P:z S P:z S D:xy D:x2-y2 -4.382 -4.382 -7.047 -7.047 -4.382 -4.382 3.073 3.073 -6.581 -6.581 -9.955 3.073 -6.581 -4.382 -9.955 -9.955 5.519 5.519 -4.382 3.073 -9.955 3.073 -9.955 3.073 -4.382 -4.382 0.80 0.80 1.33 1.33 0.80 0.80 0.00 0.00 1.00 1.00 1.33 0.00 1.00 0.80 1.33 1.33 0.00 0.00 0.80 0.00 1.33 0.00 1.33 0.00 0.80 0.80 289 290 273 274 290 290 132 143 132 126 259 126 143 292 257 272 24 27 284 141 258 147 262 121 292 289 W W Se Se W W H H H H O H H W O O C C W H O H O H W W -0.211 0.00 1286 A 9.04 8.54 3.82 2.07 1.73 1.61 1.57 1.48 1.47 1.21 1.16 1.15 1.14 1.13 1.13 1.06 1.03 3 3 3 1 3 3 3 3 1 1 1 3 3 2 3 2 3 P:x P:z P:x P:y P:z D:z2 D:yz D:xz P:y P:y P:y D:xz D:xy D:yz D:z2 D:xy D:xy -7.047 -7.047 -7.047 -9.955 -7.047 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 8.574 -4.382 8.574 -4.382 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 0.00 0.80 0.00 0.80 274 273 273 220 274 284 280 290 268 238 267 288 285 273 292 274 290 Se Se Se O Se W W W O O O W W Se W Se W -0.185 0.00 1287 A 8.12 7.66 6.39 4.91 4.32 -4.31 4.10 3.85 3.42 3.24 3.16 3.13 2.97 2.87 2.81 2.74 2.67 2.52 2.44 2.42 2.37 -2.01 1.99 1.90 -1.87 -1.84 -1.62 1.61 1.55 1.54 -1.54 1.44 1.44 1.41 -1.36 -1.35 1.31 -1.29 -1.21 1.11 1.10 1.09 -1.07 1.03 2 2 2 1 1 2 2 1 3 2 2 1 2 1 2 2 1 2 2 3 2 2 1 1 2 2 2 2 1 1 2 1 2 2 2 2 1 2 2 1 3 3 2 2 S S S S S P:z S S P:x S S S S S S S S S S P:x S P:x S S P:y P:z P:z S S S P:z S S S P:z P:z S P:z P:y S D:xy D:xy S S 3.073 3.073 3.073 -6.581 -6.581 5.519 3.073 -6.581 -7.047 3.073 3.073 -6.581 3.073 -6.581 3.073 3.073 -6.581 3.073 3.073 -7.047 3.073 5.519 -6.581 -6.581 5.519 5.519 5.519 3.073 -6.581 -6.581 5.519 -6.581 3.073 3.073 5.519 5.519 -6.581 5.519 5.519 -6.581 -4.382 -4.382 3.073 3.073 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.33 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.33 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.80 0.80 0.00 0.00 172 153 156 172 153 39 157 156 274 162 175 159 177 157 169 171 162 160 170 273 174 45 160 175 39 38 37 159 170 169 36 177 183 152 40 41 171 47 40 174 276 281 155 165 H H H H H C H H Se H H H H H H H H H H Se H C H H C C C H H H C H H H C C H C C H W W H H -0.164 0.00 1288 A 12.91 11.27 11.12 10.94 9.24 7.19 -6.55 6.40 -6.28 6.21 6.14 5.87 5.41 5.18 4.99 4.57 3.94 3.73 -3.69 3.35 3.01 2.82 2.79 -2.56 -2.48 2.38 2.36 2.30 -2.20 2.13 -1.92 -1.87 1.75 -1.57 -1.54 -1.51 1.43 -1.40 -1.29 -1.23 -1.21 1.17 -1.07 -1.01 2 1 2 1 2 2 2 2 2 1 2 2 2 2 1 1 1 2 2 2 1 1 1 2 2 2 2 1 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 S S S S S S P:z S P:z S S S S S S S S S P:z S S S S P:z P:x S S S P:z S P:z P:z S P:x P:z P:x S P:x P:x P:x P:z S S P:z 3.073 -6.581 3.073 -6.581 3.073 3.073 5.519 3.073 5.519 -6.581 3.073 3.073 3.073 3.073 -6.581 -6.581 -6.581 3.073 5.519 3.073 -6.581 -6.581 -6.581 5.519 5.519 3.073 3.073 -6.581 5.519 3.073 5.519 5.519 -6.581 5.519 5.519 5.519 -6.581 5.519 5.519 5.519 -5.048 3.073 3.073 -5.048 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 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.67 0.00 0.00 0.67 138 138 131 131 120 133 30 125 27 125 118 144 151 136 120 133 144 135 24 124 118 136 124 29 23 148 121 151 33 150 28 26 135 24 32 22 121 33 21 30 27 143 134 30 H H H H H H C H C H H H H H H H H H C H H H H C C H H H C H C C H C C C H C C C C H H C -0.155 0.00 1289 A 6.15 5.40 4.74 4.74 3.90 3.78 -3.53 3.50 3.14 2.77 2.74 2.53 2.43 2.12 1.92 -1.86 -1.65 1.56 1.55 1.55 1.52 1.34 -1.33 -1.28 1.26 1.23 1.20 1.17 1.16 1.16 1.15 1.13 2 2 1 2 1 1 2 3 2 3 3 2 3 1 3 2 2 2 3 1 2 1 2 2 2 3 2 1 6 2 1 1 S S S S S S P:y P:x S P:x D:xy S D:xy S D:yz P:z P:y S D:xy S S S P:x P:y S D:x2-y2 S S S S P:y S 3.073 3.073 -6.581 3.073 -6.581 -6.581 5.519 -7.047 3.073 -7.047 -4.382 3.073 -4.382 -6.581 -4.382 5.519 5.519 3.073 -4.382 -6.581 3.073 -6.581 5.519 5.519 3.073 -4.382 3.073 -6.581 -6.463 3.073 -9.955 -6.581 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.33 0.00 1.33 0.80 0.00 0.80 1.00 0.80 0.00 0.00 0.00 0.80 1.00 0.00 1.00 0.00 0.00 0.00 0.80 0.00 1.00 2.00 0.00 1.33 1.00 172 156 160 160 172 156 39 274 170 273 281 153 276 170 280 39 37 175 285 153 177 159 45 40 162 289 165 158 281 157 267 162 H H H H H H C Se H Se W H W H W C C H W H H H C C H W H H W H O H -0.087 0.00 1290 A 5.89 2.79 2.72 2.66 2.50 2.26 1.56 1.56 1.51 1.43 1.40 1.39 1.33 1.32 1.31 1.29 1.28 1.24 1.18 1.14 1.08 1.07 1.02 1.01 3 3 3 3 1 2 3 1 1 6 3 1 3 3 2 3 2 1 3 3 3 1 3 1 D:yz D:xy D:x2-y2 D:xy P:y S D:z2 P:y P:y S D:yz P:y P:z D:x2-y2 S D:z2 S P:y D:x2-y2 D:xy D:x2-y2 S D:xz P:y -4.382 -4.382 -4.382 -4.382 -9.955 3.073 -4.382 -9.955 -9.955 -6.463 -4.382 -9.955 -7.047 -4.382 3.073 -4.382 3.073 -9.955 -4.382 -4.382 -4.382 -6.581 -4.382 -9.955 0.80 0.80 0.80 0.80 1.33 0.00 0.80 1.33 1.33 2.00 0.80 1.33 1.33 0.80 0.00 0.80 0.00 1.33 0.80 0.80 0.80 1.00 0.80 1.33 289 290 285 285 257 184 290 258 246 285 290 247 273 281 189 280 68 259 290 276 276 184 290 253 W W W W O H W O O W W O Se W H W H O W W W H W O -0.032 0.00 1291 A 7.21 5.72 5.05 3.57 3.56 3.50 3.15 2.82 2.73 -2.68 2.68 -2.55 2.47 2.33 2.29 2.25 2.23 2.03 1.97 1.94 1.85 1.81 1.80 1.68 1.66 1.65 1.64 1.63 1.60 -1.59 1.52 -1.52 -1.48 1.46 1.46 -1.46 -1.38 1.30 1.22 1.20 1.16 1.16 -1.14 1.12 1.12 1.10 1.06 1.05 1.02 1.01 2 2 1 2 2 1 2 3 2 2 1 2 1 1 1 2 2 2 1 2 1 1 2 1 2 2 1 3 2 2 1 2 2 3 1 2 2 1 2 1 1 2 2 1 3 2 3 1 1 2 S S S S S S S D:xy S P:x S P:x S S S S S S S S S P:y S S S S S D:yz S P:x S P:y P:y D:yz S P:y P:x S S S S S P:y P:y D:xz S D:xy S P:y S 3.073 3.073 -6.581 3.073 3.073 -6.581 3.073 -4.382 3.073 5.519 -6.581 5.519 -6.581 -6.581 -6.581 3.073 3.073 3.073 -6.581 3.073 -6.581 -9.955 3.073 -6.581 3.073 3.073 -6.581 -4.382 3.073 5.519 -6.581 5.519 5.519 -4.382 -6.581 5.519 5.519 -6.581 3.073 -6.581 -6.581 3.073 5.519 -9.955 -4.382 3.073 -4.382 -6.581 -9.955 3.073 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.80 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.33 0.00 1.00 0.00 0.00 1.00 0.80 0.00 0.00 1.00 0.00 0.00 0.80 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.33 0.80 0.00 0.80 1.00 1.33 0.00 184 68 68 189 73 184 75 276 69 60 205 63 75 189 160 154 208 205 73 194 199 222 66 208 160 155 194 276 192 4 69 52 39 280 154 54 57 192 161 66 155 199 50 215 280 183 281 161 229 165 H H H H H H H W H C H C H H H H H H H H H O H H H H H W H C H C C W H C C H H H H H C O W H W H O H 0.085 0.00 1292 A 8.67 7.46 7.30 7.30 6.23 5.24 5.03 4.38 4.06 4.00 3.90 -3.80 -3.26 3.21 3.09 2.99 -2.91 -2.89 -2.82 -2.79 2.77 2.71 2.61 2.50 2.46 2.44 2.35 2.31 2.21 2.20 2.11 2.06 2.05 -1.89 -1.83 1.80 1.71 -1.70 -1.65 1.45 1.45 1.45 -1.27 1.25 -1.20 1.17 -1.16 -1.15 1.11 1.11 -1.10 1.10 -1.09 1.05 1.02 2 2 1 2 1 2 2 2 2 1 2 2 2 1 1 2 2 3 2 2 1 2 1 1 1 1 1 2 2 1 1 2 2 3 2 2 1 2 2 1 1 2 2 1 1 2 2 3 1 1 2 1 1 2 2 S S S S S S S S S S S P:y P:y S S S S S P:x P:y S S S S P:y S S S S S S S S S P:z S S P:z P:x S P:z S P:x P:z S P:x P:z S S P:y S S P:y S P:y 3.073 3.073 -6.581 3.073 -6.581 3.073 3.073 3.073 3.073 -6.581 3.073 5.519 5.519 -6.581 -6.581 3.073 3.073 11.266 5.519 5.519 -6.581 3.073 -6.581 -6.581 -5.048 -6.581 -6.581 3.073 3.073 -6.581 -6.581 3.073 3.073 11.266 5.519 3.073 -6.581 5.519 5.519 -6.581 -5.048 3.073 5.519 -5.048 -6.581 5.519 5.519 11.266 -6.581 -7.353 3.073 -6.581 -5.048 3.073 5.519 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 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.67 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.67 0.00 0.00 0.67 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.67 0.00 0.00 81 110 94 111 111 94 80 104 95 81 109 7 12 96 104 103 86 17 14 14 95 82 110 103 6 88 80 98 88 98 109 106 85 19 8 102 82 12 17 102 6 89 19 8 86 6 16 2 89 209 90 106 7 96 17 H H H H H H H H H H H C C H H H H C C C H H H H C H H H H H H H H C C H H C C H C H C C H C C C H N H H C H C 0.115 0.00 1293 A 8.62 6.97 5.02 4.96 4.90 4.33 4.10 3.87 3.71 3.65 3.64 3.33 -3.12 3.02 2.83 -2.75 -2.58 -2.56 2.55 2.31 2.10 -2.09 2.06 2.05 2.00 1.97 -1.93 -1.89 1.86 1.73 -1.61 1.61 1.58 1.56 -1.54 -1.52 1.45 1.43 -1.36 1.33 -1.33 1.30 1.29 1.27 1.27 1.22 -1.21 1.15 1.12 1.11 1.10 1.07 -1.03 1.00 2 1 1 2 1 1 1 2 2 2 1 2 2 2 1 2 2 2 2 2 1 2 1 1 2 2 3 3 1 2 2 1 2 1 2 3 1 2 1 2 2 2 1 1 1 2 1 1 1 3 1 2 2 1 S S S S S S P:y S S S S S P:x S S P:y P:x P:y S S S P:x P:x S S S S S S S P:y S S S P:y S S S P:x P:y P:y S P:z S S S P:x S P:x D:yz P:z S P:z S 3.073 -6.581 -6.581 3.073 -6.581 -6.581 -5.048 3.073 3.073 3.073 -6.581 3.073 5.519 3.073 -6.581 5.519 5.519 5.519 3.073 3.073 -6.581 5.519 -5.048 -6.581 3.073 3.073 11.266 11.266 -6.581 3.073 5.519 -6.581 3.073 -6.581 5.519 15.427 -6.581 3.073 -5.048 5.519 5.519 -21.259 -5.048 -6.581 -6.581 3.073 -5.048 -6.581 -5.048 -4.382 -5.048 3.073 5.519 -6.581 0.00 1.00 1.00 0.00 1.00 1.00 0.67 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 0.00 0.67 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.67 0.00 0.00 2.00 0.67 1.00 1.00 0.00 0.67 1.00 0.67 0.80 0.67 0.00 0.00 1.00 109 103 88 103 109 92 6 107 108 88 94 85 12 81 85 7 1 19 94 80 107 7 6 81 112 102 9 16 80 101 13 95 92 108 14 209 89 104 1 17 2 209 2 104 91 96 12 96 16 290 6 95 14 102 H H H H H H C H H H H H C H H C C C H H H C C H H H C C H H C H H H C N H H C C C N C H H H C H C W C H C H 0.210 0.00 1294 A 6.48 4.08 4.00 3.46 3.40 3.04 3.00 2.74 2.31 2.17 2.12 2.10 2.00 1.93 1.87 1.82 1.76 1.72 -1.63 1.61 1.49 1.44 1.40 1.37 1.37 1.24 1.22 1.17 -1.11 1.07 1.06 1.05 -1.02 1.02 2 2 3 2 1 2 1 2 2 1 1 2 1 2 3 2 1 2 2 2 1 2 1 2 2 2 3 3 2 1 1 2 3 2 S S D:xy S S S S S S S S S S S D:xy S S S P:x S S S S S S S D:z2 D:z2 P:x S S S S S 3.073 3.073 -4.382 3.073 -6.581 3.073 -6.581 3.073 3.073 -6.581 -6.581 3.073 -6.581 3.073 -4.382 3.073 -6.581 3.073 5.519 3.073 -6.581 3.073 -6.581 3.073 3.073 3.073 -4.382 -4.382 5.519 -6.581 -6.581 3.073 11.266 3.073 0.00 0.00 0.80 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.80 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.80 0.80 0.00 1.00 1.00 0.00 0.00 0.00 72 149 281 195 195 141 72 74 137 200 74 73 149 200 280 79 137 191 53 71 141 138 191 150 190 192 276 281 3 192 73 142 3 189 H H W H H H H H H H H H H H W H H H C H H H H H H H W W C H H H C H 0.254 0.00 1295 A 8.97 5.98 5.93 4.94 4.89 4.85 4.72 4.18 3.73 3.56 3.43 3.26 3.15 3.04 2.95 -2.76 2.73 2.59 -2.55 2.44 2.42 2.20 2.14 -1.85 -1.80 1.80 -1.78 1.76 1.72 1.69 1.59 -1.57 1.55 1.54 -1.52 1.39 -1.39 1.34 1.14 1.12 -1.11 -1.11 1.10 1.09 1.08 -1.06 -1.05 -1.05 -1.05 -1.01 2 2 2 2 1 1 1 1 2 2 2 2 2 2 2 2 1 2 2 1 1 1 2 2 2 1 2 2 2 1 2 2 1 2 3 2 2 1 3 1 2 2 1 2 2 2 1 3 3 2 S S S S S S S S S S S S S S S P:x S S P:x S S S S S S S P:x S S S S P:x S S S S S S D:xy S P:z P:y S S S P:y P:x S S S 3.073 3.073 3.073 3.073 -6.581 -6.581 -6.581 -6.581 3.073 3.073 3.073 3.073 3.073 3.073 3.073 5.519 -6.581 3.073 5.519 -6.581 -6.581 -6.581 3.073 3.073 3.073 -6.581 5.519 3.073 3.073 -6.581 3.073 5.519 -6.581 3.073 11.266 3.073 3.073 -6.581 -4.382 -6.581 5.519 5.519 -6.581 3.073 3.073 5.519 -5.048 11.266 11.266 3.073 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 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 0.00 0.00 1.00 0.80 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 152 163 155 161 152 163 155 161 176 171 174 188 67 156 173 38 67 191 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S S S D:xy S S -4.382 -4.382 -4.382 3.073 3.073 -9.955 3.073 -4.382 -4.382 3.073 -4.382 0.094 -4.382 3.073 -6.581 -6.581 -6.581 3.073 -6.581 3.073 3.073 -4.382 -6.581 -6.581 0.80 0.80 0.80 0.00 0.00 1.33 0.00 0.80 0.80 0.00 0.80 0.00 0.80 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.80 1.00 1.00 290 285 289 72 141 259 149 285 280 137 292 290 276 183 89 137 141 101 72 89 145 281 149 101 W W W H H O H W W H W W W H H H H H H H H W H H 0.330 0.00 1298 A 7.35 7.28 5.80 5.02 4.74 4.01 3.80 3.51 3.45 3.37 2.84 -2.83 2.80 2.55 2.43 -2.18 2.11 2.10 -2.08 -1.94 1.90 1.84 1.83 1.71 1.68 -1.61 1.56 1.46 -1.45 1.42 -1.41 -1.31 1.29 1.25 1.22 -1.21 1.16 1.07 1.07 -1.03 -1.02 1.02 -1.01 1.00 1 2 2 2 2 2 1 1 2 2 2 2 1 1 1 2 1 2 2 2 2 2 2 1 1 2 1 3 2 1 2 2 1 2 2 2 2 2 1 2 2 3 2 1 S S S S S S S S S S S P:y S S S S S S P:x S S S S S S P:x S D:xy P:y S P:z P:y S S S P:y S S S P:z P:x D:yz P:x S -6.581 3.073 3.073 3.073 3.073 3.073 -6.581 -6.581 3.073 3.073 3.073 5.519 -6.581 -6.581 -6.581 3.073 -6.581 3.073 5.519 3.073 3.073 3.073 3.073 -6.581 -6.581 5.519 -6.581 -4.382 5.519 -6.581 5.519 5.519 -6.581 3.073 3.073 5.519 3.073 3.073 -6.581 5.519 5.519 -4.382 5.519 -6.581 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.80 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.80 0.00 1.00 195 195 79 67 198 207 198 67 75 76 69 4 207 79 75 201 76 191 53 70 189 141 199 199 191 55 69 285 63 189 47 55 163 175 137 60 188 200 141 56 52 290 54 175 H H H H H H H H H H H C H H H H H H C H H H H H H C H W C H C C H H H C H H H C C W C H 0.343 0.00 1299 A 6.99 6.90 6.52 4.64 4.05 3.68 3.56 -3.21 3.13 3.08 2.68 2.57 2.13 2.01 1.93 1.93 1.92 1.87 1.85 1.85 -1.82 1.78 1.78 1.76 1.67 1.66 1.64 -1.63 -1.63 1.62 1.56 -1.48 1.47 1.47 -1.47 -1.43 1.38 -1.17 1.10 1.10 1.10 1.08 -1.08 1.04 1 2 2 2 1 2 2 2 1 1 1 1 2 1 2 2 2 2 1 2 2 1 2 1 2 2 2 2 2 1 1 2 2 1 2 2 1 2 2 1 1 2 2 2 S S S S S S S P:z S S S S S S S S S S S S P:z S S S S S S P:x P:z S S P:z S S P:x P:z S P:z S S S S P:y S -6.581 3.073 3.073 3.073 -6.581 3.073 3.073 5.519 -6.581 -6.581 -6.581 -6.581 3.073 -6.581 3.073 3.073 3.073 3.073 -6.581 3.073 5.519 -6.581 3.073 -6.581 3.073 3.073 3.073 5.519 5.519 -6.581 -6.581 5.519 3.073 -6.581 5.519 5.519 -6.581 5.519 3.073 -6.581 -6.581 3.073 5.519 3.073 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 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 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 169 169 174 183 174 69 155 47 155 69 159 183 191 157 177 188 149 181 176 137 44 175 175 153 141 159 153 44 37 177 191 38 145 137 64 36 205 50 172 188 193 72 40 190 H H H H H H H C H H H H H H H H H H H H C H H H H H H C C H H C H H C C H C H H H H C H 0.380 0.00 1300 A 12.81 10.77 8.31 6.99 6.05 -5.75 5.24 -5.23 5.04 4.91 4.52 -4.21 4.11 4.01 3.89 -3.74 3.18 2.98 2.94 2.94 2.77 2.66 2.54 2.33 2.30 2.24 -2.21 2.00 1.98 -1.84 -1.69 1.69 1.63 -1.57 1.53 -1.44 -1.39 -1.18 1.11 2 1 1 1 2 2 1 2 2 2 1 2 2 1 2 2 2 2 1 1 2 2 1 2 1 1 2 1 1 2 2 1 1 2 2 2 2 2 2 S S S S S P:z S P:x S S S P:z S S S P:z S S S S S S S S S S P:z S S P:y P:z S P:x P:z S S P:x P:z S 3.073 -6.581 -6.581 -6.581 3.073 5.519 -6.581 5.519 3.073 3.073 -6.581 5.519 3.073 -6.581 3.073 5.519 3.073 3.073 -6.581 -6.581 3.073 3.073 -6.581 3.073 -6.581 -6.581 5.519 -6.581 -6.581 5.519 5.519 -6.581 -5.048 5.519 3.073 3.073 5.519 5.519 3.073 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 101 101 89 87 89 9 97 2 110 87 110 1 104 104 97 14 107 81 96 95 84 99 88 96 98 107 12 99 84 17 16 81 2 11 95 90 10 17 108 H H H H H C H C H H H C H H H C H H H H H H H H H H C H H C C H C C H H C C H 0.408 0.00 1301 A 4.23 2.92 2.86 2.26 2.15 1.77 1.71 1.62 1.59 1.48 1.46 1.45 1.39 1.35 1.34 1.20 1.13 1.13 1.03 3 3 3 3 3 1 2 2 1 2 2 1 1 3 2 5 1 1 3 D:xy D:yz D:yz D:x2-y2 D:x2-y2 P:y S S S S S S S D:xy S P:y S S D:x2-y2 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 3.073 3.073 -6.581 3.073 3.073 -6.581 -6.581 -4.382 3.073 0.094 -6.581 -6.581 -4.382 0.80 0.80 0.80 0.80 0.80 1.33 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.80 0.00 0.00 1.00 1.00 0.80 285 280 289 289 290 258 190 207 129 198 129 207 198 290 66 289 66 190 276 W W W W W O H H H H H H H W H W H H W 0.440 0.00 1302 A 6.15 4.82 4.58 3.44 2.95 2.89 2.60 2.54 2.52 2.51 2.46 -2.11 1.92 -1.89 1.86 1.83 1.76 1.69 1.64 1.61 1.60 1.53 1.37 1.34 -1.34 1.30 1.18 1.17 -1.12 1.09 1.01 1 2 2 2 2 2 2 1 1 1 1 2 2 2 2 1 2 1 2 1 1 1 2 3 2 3 2 2 2 1 3 S S S S S S S S S S S P:z S P:x S S S S S S S S S D:x2-y2 P:y D:z2 S S P:x S D:z2 -6.581 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 -6.581 -6.581 -6.581 5.519 3.073 5.519 3.073 -6.581 3.073 -6.581 3.073 -6.581 -6.581 -6.581 3.073 -4.382 5.519 -4.382 3.073 3.073 5.519 -6.581 -4.382 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.80 0.00 0.80 0.00 0.00 0.00 1.00 0.80 129 129 147 132 76 67 141 132 147 67 141 32 124 27 150 76 144 128 126 144 124 126 118 276 63 281 146 128 33 150 292 H H H H H H H H H H H C H C H H H H H H H H H W C W H H C H W 0.465 0.00 1303 A 4.07 3.06 3.02 2.94 2.89 2.67 2.48 2.48 2.40 2.36 2.34 -2.24 2.20 2.12 2.07 2.01 1.98 1.89 1.81 1.61 -1.53 1.51 -1.50 1.46 1.40 1.39 1.39 1.36 1.33 1.28 -1.27 1.21 1.18 1.17 1.14 1.13 1.13 1.08 -1.07 1.03 1.03 1.02 1.01 2 1 2 2 1 2 2 1 2 1 2 2 1 2 1 1 2 1 1 2 2 1 2 1 1 2 1 3 2 1 2 2 1 2 2 1 3 2 2 2 1 1 1 S S S S S S S S S S S P:y S S S S S S S S P:z S P:z S S S S D:x2-y2 S S P:x S S S S S D:xy S P:x S S S S 3.073 -6.581 3.073 3.073 -6.581 3.073 3.073 -6.581 3.073 -6.581 3.073 5.519 -6.581 3.073 -6.581 -6.581 3.073 -6.581 -6.581 3.073 5.519 -6.581 5.519 -6.581 -6.581 3.073 -6.581 -4.382 3.073 -6.581 5.519 3.073 -6.581 3.073 3.073 -6.581 -4.382 3.073 5.519 3.073 -6.581 -6.581 -6.581 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.80 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.80 0.00 0.00 0.00 1.00 1.00 1.00 66 169 174 191 66 188 76 191 169 161 207 40 207 69 174 69 176 76 176 158 44 163 53 200 188 160 199 290 161 160 57 190 165 198 145 193 281 165 44 74 205 183 158 H H H H H H H H H H H C H H H H H H H H C H C H H H H W H H C H H H H H W H C H H H H 0.476 0.00 1304 A 2.61 2.59 2.28 2.17 1.95 1.86 1.86 1.78 1.75 1.75 1.69 1.47 1.45 1.42 1.35 1.35 1.34 1.30 1.28 1.20 1.15 1.14 1.14 1.12 1.10 1.10 1.06 -1.05 -1.05 1.03 1.02 2 2 1 2 2 2 2 1 3 3 2 2 1 2 2 3 1 1 2 3 1 3 2 2 3 1 2 2 2 1 2 S S S S S S S S D:z2 D:xy S S S S S D:xy P:y S S D:x2-y2 S D:x2-y2 S S D:z2 S S P:z P:y S S 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 -6.581 -4.382 -4.382 3.073 3.073 -6.581 3.073 3.073 -4.382 -9.955 -6.581 3.073 -4.382 -6.581 -4.382 3.073 3.073 -4.382 -6.581 3.073 5.519 5.519 -6.581 3.073 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.80 0.80 0.00 0.00 1.00 0.00 0.00 0.80 1.33 1.00 0.00 0.80 1.00 0.80 0.00 0.00 0.80 1.00 0.00 0.00 0.00 1.00 0.00 145 188 67 150 67 117 118 145 276 280 190 120 188 69 151 276 215 129 137 275 150 276 110 175 281 69 116 32 63 175 135 H H H H H H H H W W H H H H H W O H H W H W H H W H H C C H H 0.495 0.00 1305 A 3.92 3.59 2.64 2.07 2.03 1.96 1.95 1.70 1.65 1.58 1.47 1.44 1.42 1.37 1.36 1.26 1.12 1.11 1.07 1.05 1.05 -1.04 1.01 -1.01 1.01 1.00 1 2 2 1 3 3 3 2 3 3 3 2 3 2 2 2 3 3 1 1 2 2 3 2 3 2 S S S S D:x2-y2 D:x2-y2 D:z2 S D:xz D:xz D:xy S D:yz S S S D:z2 P:z S S S P:x D:xz P:x D:xy S -6.581 3.073 3.073 -6.581 -4.382 -4.382 -4.382 3.073 -4.382 -4.382 -4.382 3.073 -4.382 3.073 3.073 3.073 -4.382 -7.047 -6.581 -6.581 3.073 5.519 -4.382 5.519 -4.382 3.073 1.00 0.00 0.00 1.00 0.80 0.80 0.80 0.00 0.80 0.80 0.80 0.00 0.80 0.00 0.00 0.00 0.80 1.33 1.00 1.00 0.00 0.00 0.80 0.00 0.80 0.00 129 129 124 124 289 290 279 150 282 278 281 149 285 148 118 144 277 274 144 150 147 33 287 26 290 132 H H H H W W W H W W W H W H H H W Se H H H C W C W H 0.539 0.00 1306 A 5.85 2.36 1.89 1.76 1.69 1.68 1.67 1.62 1.54 1.53 1.51 1.40 1.36 1.30 1.25 1.23 1.19 1.15 1.07 1.06 1.04 1.02 3 3 1 2 3 3 3 3 1 3 4 2 1 2 1 3 3 1 2 4 3 1 D:xz D:xz S S P:y D:x2-y2 P:y D:z2 P:z D:x2-y2 S S S S P:z D:z2 D:z2 S S S D:xy P:x -4.382 -4.382 -6.581 3.073 -7.047 -4.382 -7.047 -4.382 -9.955 -4.382 -19.242 3.073 -6.581 3.073 -9.955 -4.382 -4.382 -6.581 3.073 -19.242 -4.382 -9.955 0.80 0.80 1.00 0.00 1.33 0.80 1.33 0.80 1.33 0.80 2.00 0.00 1.00 0.00 1.33 0.80 0.80 1.00 0.00 2.00 0.80 1.33 275 283 161 154 274 283 273 279 220 289 274 72 165 161 252 277 283 154 165 273 281 268 W W H H Se W Se W O W Se H H H O W W H H Se W O 0.564 0.00 1307 A 10.93 7.30 5.88 4.69 3.84 3.43 3.17 2.77 2.71 2.61 2.50 -2.38 1.98 -1.91 1.66 1.50 1.43 1.28 1.24 -1.17 1.17 1.17 -1.15 1.15 1.07 -1.06 1.05 1.03 2 1 2 2 1 2 1 1 2 2 1 2 1 3 2 2 1 2 2 2 2 2 2 3 2 2 3 3 S S S S S S S S S S S P:x S S S S S S S P:x S S P:x D:z2 S P:z P:y D:xy 3.073 -6.581 3.073 3.073 -6.581 3.073 -6.581 -6.581 3.073 3.073 -6.581 5.519 -6.581 11.266 3.073 3.073 -6.581 3.073 3.073 5.519 3.073 3.073 5.519 -4.382 3.073 5.519 -7.047 -4.382 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 1.33 0.80 145 145 120 137 120 133 137 133 117 135 125 30 135 33 125 76 117 73 72 33 144 148 24 276 118 33 273 280 H H H H H H H H H H H C H C H H H H H C H H C W H C Se W 0.565 0.00 1308 A 11.70 7.49 5.11 -3.00 2.90 2.85 -2.75 2.70 2.50 2.17 2.12 1.98 1.91 1.87 1.71 1.71 1.68 1.64 1.49 1.43 1.33 1.31 1.20 1.16 1.13 1.13 1.10 -1.06 1.05 1.03 1.01 2 1 2 3 1 2 2 1 2 2 2 2 3 2 1 1 1 2 1 2 1 1 3 1 1 1 1 2 1 3 3 S S S S S S P:x S S S S S D:xz S S S S S S S S P:x D:xz S S S S P:y S D:z2 D:z2 3.073 -6.581 3.073 11.266 -6.581 3.073 5.519 -6.581 3.073 3.073 3.073 3.073 -4.382 3.073 -6.581 -6.581 -6.581 3.073 -6.581 -15.871 -6.581 -5.048 -4.382 -6.581 -6.581 -6.581 -6.581 5.519 -6.581 -4.382 -4.382 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.80 0.00 1.00 1.00 1.00 0.00 1.00 2.00 1.00 0.67 0.80 1.00 1.00 1.00 1.00 0.00 1.00 0.80 0.80 152 152 154 36 154 153 36 161 173 76 161 174 275 177 67 177 173 67 153 36 76 39 282 174 159 170 165 63 172 283 277 H H H C H H C H H H H H W H H H H H H C H C W H H H H C H W W 0.595 0.00 1309 A 7.98 5.05 3.76 3.46 2.54 2.38 -2.32 2.29 2.23 2.07 2.04 2.03 1.74 1.71 1.71 1.68 1.52 1.34 1.32 -1.30 1.23 1.17 1.13 1.11 1.10 1.09 1.09 1.09 1.05 -1.04 1.03 2 1 2 1 1 2 2 1 2 1 2 2 2 2 2 2 1 2 2 2 1 2 1 2 2 1 1 1 1 3 2 S S S S S S P:y 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 -6.581 3.073 -6.581 -6.581 3.073 5.519 -6.581 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 5.519 -6.581 3.073 -6.581 3.073 3.073 -6.581 -6.581 -6.581 -6.581 11.266 3.073 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 76 76 67 67 161 154 63 205 66 66 161 190 120 173 145 153 154 174 152 60 145 149 190 106 205 120 173 153 203 4 141 H H H H H H C H H H H H H H H H H H H C H H H H H H H H H C H 0.625 0.00 1310 A 4.49 3.91 2.87 2.64 -2.63 2.45 2.36 2.25 -2.24 2.18 2.16 2.15 2.12 2.05 2.02 -2.00 2.00 1.96 1.93 1.72 1.67 1.66 1.63 1.61 1.57 1.57 1.56 1.50 1.49 1.49 1.49 1.48 1.45 1.38 1.28 -1.21 1.17 1.14 -1.12 1.11 1.01 1 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 1 1 1 1 2 1 1 2 2 2 1 2 3 1 1 1 2 1 2 2 1 2 2 1 2 S S S S P:y S S S P:y S S S S S S P:y S S S S S S S S S S S S D:yz S S S S S S P:y S S P:x S S -6.581 3.073 3.073 3.073 5.519 3.073 3.073 3.073 5.519 3.073 3.073 -6.581 3.073 3.073 3.073 5.519 -6.581 -6.581 -6.581 -6.581 3.073 -6.581 -6.581 3.073 3.073 3.073 -6.581 3.073 -4.382 -6.581 -6.581 -6.581 3.073 -6.581 3.073 5.519 -6.581 3.073 5.519 -6.581 3.073 1.00 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 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.80 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 124 124 110 114 21 116 112 148 23 133 98 120 106 125 120 22 133 112 125 122 107 143 98 118 129 76 110 122 290 114 116 106 143 89 151 17 148 137 14 129 89 H H H H C H H H C H H H H H H C H H H H H H H H H H H H W H H H H H H C H H C H H 0.645 0.00 1311 A 5.03 4.61 3.07 2.85 2.74 2.05 2.04 2.04 1.92 1.89 1.63 1.53 1.48 1.43 1.42 1.37 1.30 1.27 1.22 1.19 1.17 1.15 1.14 -1.13 -1.12 1.12 2 1 3 3 2 3 3 1 1 2 2 2 2 1 3 2 3 1 2 1 1 1 1 2 2 3 S S D:z2 D:xz S D:z2 D:xz S S S S S S S D:xz S D:z2 S S S S S S P:z P:y D:x2-y2 3.073 -6.581 -4.382 -4.382 3.073 -4.382 -4.382 -6.581 -6.581 3.073 3.073 3.073 3.073 -6.581 -4.382 3.073 -4.382 -6.581 3.073 -6.581 -6.581 -6.581 -6.581 5.519 5.519 -4.382 0.00 1.00 0.80 0.80 0.00 0.80 0.80 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.80 0.00 0.80 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.80 175 175 288 291 152 286 287 152 162 162 69 66 174 191 284 191 292 199 198 163 198 66 69 47 45 292 H H W W H W W H H H H H H H W H W H H H H H H C C W 0.664 0.00 1312 A 4.80 3.57 2.74 2.34 2.31 2.29 2.16 2.09 1.97 1.89 1.81 1.78 1.65 1.53 1.39 1.39 1.38 1.37 1.37 1.36 1.32 1.31 -1.19 1.16 -1.14 1.14 1.10 -1.09 1.09 1.08 1.05 1.01 1.00 2 2 1 2 2 2 2 1 1 2 1 1 2 2 2 1 1 1 1 2 3 1 2 2 3 2 1 2 2 2 7 2 1 S S S S S S S S S S S S S S S S S S S S D:xz P:z P:x S S S S P:z S S S S S 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 -6.581 -6.581 3.073 -6.581 -6.581 3.073 3.073 3.073 -6.581 -6.581 -6.581 -6.581 3.073 -4.382 -5.048 5.519 3.073 11.266 3.073 -6.581 5.519 3.073 3.073 1.678 3.073 -6.581 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.80 0.67 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 82 107 82 114 106 98 108 104 107 104 106 98 83 121 151 136 114 108 83 81 291 2 14 175 19 118 121 7 148 136 287 110 151 H H H H H H H H H H H H H H H H H H H H W C C H C H H C H H W H H 0.687 0.00 1313 A 5.26 3.79 2.58 2.39 2.18 2.13 1.97 1.93 1.82 1.79 1.73 -1.73 1.59 1.53 1.52 1.47 1.45 1.38 1.33 1.32 1.27 1.26 1.25 1.22 -1.21 1.20 1.18 1.18 -1.18 -1.11 1.07 2 1 2 1 1 2 1 1 2 2 2 2 2 2 1 2 2 1 2 1 2 1 2 1 2 2 2 1 2 2 1 S S S S S S S S S S S P:x S S S S S S S S S S S S P:y S S S P:y P:z S 3.073 -6.581 3.073 -6.581 -6.581 3.073 -6.581 -6.581 3.073 3.073 3.073 5.519 3.073 3.073 -6.581 3.073 3.073 -6.581 3.073 -6.581 3.073 -6.581 3.073 -6.581 5.519 3.073 3.073 -6.581 5.519 5.519 -6.581 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 175 175 116 162 159 162 136 171 190 159 171 35 187 150 165 122 149 116 121 203 76 132 72 160 21 132 136 190 45 39 122 H H H H H H H H H H H C H H H H H H H H H H H H C H H H C C H 0.722 0.00 1314 A 8.42 8.06 6.08 5.54 4.88 4.75 3.97 -3.18 2.99 -2.94 2.57 2.54 2.42 2.37 2.31 2.28 2.18 2.17 -1.90 -1.82 -1.74 1.70 1.54 -1.51 1.48 1.44 1.43 -1.34 1.33 1.29 -1.27 1.25 1.24 1.23 1.13 1.03 1.01 2 2 2 1 1 1 2 2 2 2 2 1 2 1 2 2 1 1 2 2 3 2 2 2 1 1 1 2 1 2 3 1 1 1 1 1 2 S S S S S S S P:y S P:z S S S S S S S S P:y S S S S P:z S S S P:y P:y S S S S S S P:x S 3.073 3.073 3.073 -6.581 -6.581 -6.581 3.073 5.519 3.073 5.519 3.073 -6.581 3.073 -6.581 3.073 3.073 -6.581 -6.581 5.519 3.073 11.266 3.073 -21.259 5.519 -6.581 -6.581 -6.581 5.519 -5.048 3.073 15.427 -6.581 -6.581 -6.581 -6.581 -5.048 3.073 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 2.00 0.00 1.00 1.00 1.00 0.00 0.67 0.00 0.00 1.00 1.00 1.00 1.00 0.67 0.00 108 112 110 112 108 110 82 17 102 7 101 82 103 96 84 109 104 102 12 111 16 83 209 17 103 101 83 9 6 143 209 84 143 109 99 8 91 H H H H H H H C H C H H H H H H H H C H C H N C H H H C C H N H H H H C H 0.820 0.00 1315 A 3.69 2.87 2.81 2.71 2.42 2.24 2.17 2.13 2.09 2.08 2.03 1.95 1.94 1.92 1.80 1.79 1.77 -1.77 1.77 -1.76 1.74 -1.72 1.71 1.68 1.64 1.62 -1.62 1.51 1.48 1.45 1.39 1.21 -1.19 1.18 1.15 1.09 -1.07 1.00 1 2 1 2 2 1 1 2 2 1 1 2 1 1 1 1 1 2 7 2 1 3 1 2 2 6 2 1 2 2 2 2 2 1 2 1 2 2 P:z S P:y S S S S S S S S S S S S S S P:x S P:y S S S S S S P:z S S S S S P:z S S S P:z S -5.048 3.073 -5.048 3.073 3.073 -6.581 -6.581 3.073 3.073 -6.581 -6.581 -21.259 -6.581 -6.581 -6.581 -6.581 -6.581 5.519 1.678 5.519 -6.581 15.427 -6.581 3.073 3.073 -6.463 5.519 -6.581 3.073 3.073 3.073 3.073 5.519 -6.581 3.073 -6.581 5.519 3.073 0.67 0.00 0.67 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 2.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 55 188 58 76 66 188 206 175 68 171 197 212 66 69 175 159 198 63 276 45 68 212 163 171 159 276 62 76 69 189 198 79 60 191 197 199 41 162 C H C H H H H H H H H N H H H H H C W C H N H H H W C H H H H H C H H H C H 0.830 0.00 1316 A 5.04 4.08 4.06 2.96 2.54 -2.50 2.46 2.40 2.22 2.20 2.19 2.02 2.01 1.91 1.73 1.68 1.61 1.60 1.55 -1.51 1.42 1.41 1.36 1.35 1.33 1.33 -1.30 1.26 1.24 1.23 1.21 1.19 1.19 1.14 1.11 1.11 1.10 -1.09 1.08 1.08 -1.04 1.04 1.02 1 2 7 2 2 2 1 1 2 2 6 1 1 2 1 2 2 2 2 2 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 3 1 1 S S S S S P:x S S S S S P:z S S S S S S S P:y S P:y S S S S P:x S S S S S P:z S P:z S S P:y S S S S S -6.581 3.073 1.678 3.073 3.073 5.519 -6.581 -6.581 3.073 3.073 -6.463 -5.048 -6.581 3.073 -6.581 3.073 3.073 3.073 3.073 5.519 3.073 -5.048 -6.581 -6.581 3.073 -6.581 5.519 -6.581 -6.581 -6.581 -21.259 -6.581 -5.048 3.073 -5.048 -6.581 -6.581 5.519 -6.581 -6.581 15.427 -6.581 -6.581 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 2.00 0.67 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 2.00 1.00 0.67 0.00 0.67 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 137 116 286 137 151 30 116 126 122 117 286 24 122 145 121 147 119 136 139 21 148 25 151 119 146 136 22 139 131 95 210 117 30 114 55 124 125 30 148 145 210 142 147 H H W H H C H H H H W C H H H H H H H C H C H H H H C H H H N H C H C H H C H H N H H 0.877 0.00 1317 A 6.27 5.89 4.77 4.27 4.15 -4.06 3.89 3.79 3.71 3.52 3.33 3.07 2.98 2.59 2.58 -2.57 2.57 2.49 2.43 -2.36 -2.31 -2.15 2.12 2.05 1.97 -1.81 1.81 1.73 1.72 1.71 1.66 1.63 1.50 -1.41 1.34 1.32 1.25 1.19 1.11 1.10 1.05 1.03 1.03 -1.03 2 1 1 2 2 2 1 1 1 1 2 2 2 2 1 2 1 1 2 2 2 3 1 1 2 2 2 2 2 1 2 1 2 2 1 1 1 1 1 1 2 2 1 2 S S P:x S S P:x S S P:z S S S S S S P:x S S S P:z P:y S P:y S P:z P:z P:y S S P:x S S S P:x S S S S P:z S S S S P:y 3.073 -6.581 -5.048 3.073 3.073 5.519 -6.581 -6.581 -5.048 -6.581 3.073 3.073 3.073 3.073 -6.581 5.519 -6.581 -6.581 -21.259 5.519 5.519 15.427 -5.048 -6.581 5.519 5.519 5.519 3.073 3.073 -5.048 3.073 -6.581 3.073 5.519 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 3.073 3.073 -6.581 5.519 0.00 1.00 0.67 0.00 0.00 0.00 1.00 1.00 0.67 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 2.00 0.00 0.00 0.00 0.67 1.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.67 1.00 0.00 0.00 1.00 0.00 152 152 39 155 172 36 162 172 40 170 170 156 177 157 155 44 153 157 211 36 36 211 41 177 37 38 37 176 153 36 188 176 173 45 156 194 183 188 57 158 182 183 159 38 H H C H H C H H C H H H H H H C H H N C C N C H C C C H H C H H H C H H H H C H H H H C 0.898 0.00 1318 A 3.44 3.07 2.89 2.46 2.38 2.29 2.23 2.15 2.02 1.97 1.91 1.85 1.42 1.42 1.36 -1.36 1.35 1.34 1.25 1.22 1.21 1.19 1.13 1.13 1.11 1.10 1.09 1.09 -1.07 1.03 1.02 2 7 6 2 1 3 6 1 2 3 2 1 7 3 2 2 2 3 2 3 3 2 3 1 1 3 3 3 2 1 3 S S S S S D:yz S S S D:z2 S S S D:yz S S S D:x2-y2 S D:z2 D:x2-y2 S D:x2-y2 S S D:x2-y2 D:x2-y2 D:x2-y2 P:z S D:z2 3.073 1.678 -6.463 3.073 -6.581 -4.382 -6.463 -6.581 3.073 -4.382 3.073 -6.581 1.678 -4.382 3.073 3.073 3.073 -4.382 3.073 -4.382 -4.382 3.073 -4.382 -6.581 -6.581 -4.382 -4.382 -4.382 5.519 -6.581 -4.382 0.00 0.00 2.00 0.00 1.00 0.80 2.00 1.00 0.00 0.80 0.00 1.00 0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.80 0.80 0.00 0.80 1.00 1.00 0.80 0.80 0.80 0.00 1.00 0.80 106 290 290 104 104 285 285 106 113 290 108 91 285 290 107 105 109 286 93 281 292 89 290 111 108 283 275 279 7 85 276 H W W H H W W H H W H H W W H H H W H W W H W H H W W W C H W 0.922 0.00 1319 A 9.98 6.62 -3.63 3.40 2.97 2.85 2.83 -2.55 2.21 2.21 2.14 1.81 1.64 1.56 1.56 -1.51 1.41 1.38 1.28 1.21 1.20 1.16 1.11 -1.09 1.09 2 1 2 2 1 1 2 2 1 6 2 1 2 1 3 2 2 1 3 2 2 3 1 2 1 S S P:z S S S S P:z S S S S S P:y D:xz P:y S S D:xy S S D:z2 P:z P:z S 3.073 -6.581 5.519 3.073 -6.581 -6.581 3.073 5.519 -6.581 -6.463 3.073 -6.581 3.073 -5.048 -4.382 5.519 3.073 -6.581 -4.382 3.073 3.073 -4.382 -5.048 5.519 -6.581 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 2.00 0.00 1.00 0.00 0.67 0.80 0.00 0.00 1.00 0.80 0.00 0.00 0.80 0.67 0.00 1.00 188 188 52 79 194 79 208 61 208 281 194 203 203 58 280 63 173 193 280 193 191 278 57 54 67 H H C H H H H C H W H H H C W C H H W H H W C C H 0.943 0.00 1320 A 11.58 7.16 4.74 3.42 2.91 2.74 2.61 2.59 -2.53 2.52 2.44 2.08 -1.97 -1.94 -1.91 1.87 1.82 1.81 1.79 1.71 1.65 -1.51 1.46 1.44 1.43 1.42 1.39 1.30 -1.27 -1.23 1.22 1.17 -1.13 1.13 -1.08 -1.04 2 1 2 2 1 1 2 2 2 2 1 1 2 2 3 1 1 1 1 2 2 2 1 7 1 2 2 2 2 2 2 1 2 1 2 2 S S S S S S S S P:z S S S P:z P:z S S S S S S S P:z S S S S S S P:z P:z S S P:z S P:z P:z 3.073 -6.581 3.073 3.073 -6.581 -6.581 3.073 3.073 5.519 3.073 -6.581 -6.581 5.519 5.519 11.266 -6.581 -6.581 -6.581 -6.581 3.073 3.073 5.519 -6.581 1.678 -6.581 3.073 3.073 3.073 5.519 5.519 3.073 -6.581 5.519 -6.581 5.519 5.519 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 117 117 119 116 119 131 110 145 20 150 135 150 22 30 20 138 104 110 116 72 135 21 145 278 121 138 112 104 7 33 139 72 27 112 29 26 H H H H H H H H C H H H C C C H H H H H H C H W H H H H C C H H C H C C 0.956 0.00 1321 A 2.12 1.79 1.65 1.59 1.51 1.50 1.50 1.44 1.42 1.34 1.32 -1.29 1.25 1.24 1.22 1.21 1.21 1.20 1.14 1.14 1.11 -1.10 1.08 1.07 1.06 1.01 2 2 2 7 7 1 1 3 1 3 2 2 3 3 6 1 1 2 2 1 3 2 3 2 1 2 S S S S S S S D:xz S D:x2-y2 S P:z D:xy D:xy S S S S S S D:x2-y2 P:y D:x2-y2 S S S 3.073 3.073 3.073 1.678 1.678 -6.581 -6.581 -4.382 -6.581 -4.382 3.073 5.519 -4.382 -4.382 -6.463 -6.581 -6.581 3.073 3.073 -6.581 -4.382 5.519 -4.382 3.073 -6.581 3.073 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.80 1.00 0.80 0.00 0.00 0.80 0.80 2.00 1.00 1.00 0.00 0.00 1.00 0.80 0.00 0.80 0.00 1.00 0.00 173 177 117 290 288 177 173 289 138 282 139 30 291 280 290 139 160 120 138 135 291 40 290 72 117 178 H H H W W H H W H W H C W W W H H H H H W C W H H H 0.966 0.00 1322 A 1.95 1.72 1.47 1.45 1.44 1.39 1.33 1.31 1.29 -1.25 1.23 1.16 1.15 1.11 1.08 -1.04 1.03 2 6 2 1 7 1 1 2 3 2 3 3 2 2 2 3 6 S S S S S P:x S S D:xz P:z D:z2 D:x2-y2 S S S S S 3.073 -6.463 3.073 -6.581 1.678 -5.048 -6.581 3.073 -4.382 5.519 -4.382 -4.382 -21.259 3.073 -21.259 15.427 -6.463 0.00 2.00 0.00 1.00 0.00 0.67 1.00 0.00 0.80 0.00 0.80 0.80 2.00 0.00 2.00 0.00 2.00 173 285 107 138 285 39 173 138 276 30 281 277 210 106 211 210 289 H W H H W C H H W C W W N H N N W 1.004 0.00 1323 A 2.35 1.99 1.88 1.75 1.62 1.59 -1.51 1.44 1.38 1.38 1.36 1.28 1.25 1.24 1.16 1.16 1.15 1.14 1.14 1.11 1.09 1.07 1.07 1.06 1.04 1.02 1.01 2 2 1 1 2 2 2 2 1 3 2 2 3 1 2 1 3 3 2 1 2 2 1 2 3 3 1 S S P:x S S S P:z S S D:x2-y2 S S D:xz P:z S S D:xz D:z2 S S S S S S D:z2 D:x2-y2 S 3.073 3.073 -5.048 -6.581 3.073 3.073 5.519 3.073 -6.581 -4.382 3.073 3.073 -4.382 -5.048 3.073 -6.581 -4.382 -4.382 3.073 -6.581 3.073 3.073 -6.581 3.073 -4.382 -4.382 -6.581 0.00 0.00 0.67 1.00 0.00 0.00 0.00 0.00 1.00 0.80 0.00 0.00 0.80 0.67 0.00 1.00 0.80 0.80 0.00 1.00 0.00 0.00 1.00 0.00 0.80 0.80 1.00 188 82 56 188 108 183 52 146 177 282 107 177 275 55 193 160 282 286 173 193 163 208 108 149 278 277 82 H H C H H H C H H W H H W C H H W W H H H H H H W W H 1.030 0.00 1324 A 4.47 3.97 3.57 2.82 2.50 2.07 1.89 1.81 1.67 1.55 1.34 1.33 1.31 1.29 1.22 1.20 1.14 1.12 1.10 1.09 1.08 3 3 3 3 2 3 3 2 3 6 1 2 1 3 1 3 3 3 3 2 3 D:x2-y2 D:x2-y2 D:xy D:z2 S D:xz D:xz S D:xz S S S S D:yz P:z D:xz P:z D:x2-y2 D:xy S D:xz -4.382 -4.382 -4.382 -4.382 3.073 -4.382 -4.382 3.073 -4.382 -6.463 -6.581 3.073 -6.581 -4.382 -9.955 -4.382 -7.047 -4.382 -4.382 3.073 -4.382 0.80 0.80 0.80 0.80 0.00 0.80 0.80 0.00 0.80 2.00 1.00 0.00 1.00 0.80 1.33 0.80 1.33 0.80 0.80 0.00 0.80 278 287 278 277 77 282 283 79 289 280 67 67 77 285 218 278 273 286 280 173 275 W W W W H W W H W W H H H W O W Se W W H W 1.049 0.00 1325 A 3.71 3.66 2.37 2.09 2.05 2.04 2.01 1.95 -1.94 1.87 1.81 1.74 1.54 1.48 1.46 1.46 1.35 1.35 1.30 1.30 -1.26 1.26 1.21 1.18 1.15 -1.14 1.13 1.10 1.10 1.09 1.08 -1.02 1.02 1.02 2 2 2 1 1 1 2 2 2 7 3 1 2 2 2 2 1 1 2 1 2 2 1 1 7 2 2 1 1 1 2 2 6 2 S S S S S S S S P:z S D:z2 S S S S S S S S S S S S S S P:x S S S S S P:y S S 3.073 3.073 3.073 -6.581 -6.581 -6.581 3.073 3.073 5.519 1.678 -4.382 -6.581 3.073 3.073 3.073 3.073 -6.581 -6.581 3.073 -6.581 3.073 3.073 -6.581 -6.581 1.678 5.519 3.073 -6.581 -6.581 -6.581 3.073 5.519 -6.463 3.073 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.80 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 2.00 0.00 183 82 188 183 82 188 108 167 52 281 286 167 181 173 163 107 206 108 182 193 164 110 189 173 283 50 84 163 68 95 206 43 281 66 H H H H H H H H C W W H H H H H H H H H H H H H W C H H H H H C W H 1.056 0.00 1326 A 3.98 3.28 2.81 2.58 2.42 2.21 2.10 2.06 1.81 1.77 1.68 1.67 1.66 1.60 1.59 1.57 -1.50 1.50 -1.47 1.46 1.44 1.43 1.33 1.31 1.28 1.26 1.25 1.22 1.21 1.20 1.17 -1.16 1.12 1.08 1.07 1.07 1.04 -1.02 2 1 1 2 2 2 2 2 1 1 7 1 2 1 1 7 2 1 2 1 1 2 2 2 2 1 2 1 1 6 1 2 2 2 1 1 1 2 S S S S S S S S S S S S S S S S P:y S P:y S S S S S S S S S S S S P:x S S S S P:z P:y 3.073 -6.581 -6.581 3.073 3.073 3.073 3.073 3.073 -6.581 -6.581 1.678 -6.581 3.073 -6.581 -6.581 1.678 5.519 -6.581 5.519 -6.581 -6.581 3.073 3.073 3.073 3.073 -6.581 3.073 -6.581 -6.581 -6.463 -6.581 5.519 3.073 3.073 -6.581 -6.581 -5.048 5.519 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 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 2.00 1.00 0.00 0.00 0.00 1.00 1.00 0.67 0.00 72 137 72 118 137 117 147 177 131 147 278 118 73 177 129 288 30 142 35 104 205 142 173 129 134 117 149 134 156 278 149 3 104 145 200 145 23 28 H H H H H H H H H H W H H H H W C H C H H H H H H H H H H W H C H H H H C C 1.088 0.00 1327 A 2.96 2.30 2.24 2.23 1.94 1.89 1.70 1.58 1.54 1.47 1.40 1.37 1.28 1.23 1.23 1.22 -1.19 -1.13 1.13 1.10 1.09 1.04 1.03 1.03 1.01 2 2 7 1 1 1 2 1 1 6 1 2 3 2 2 2 2 3 2 2 6 1 2 1 7 S S S S P:z S S S P:x S S S D:z2 S S S P:z S S S S P:y S S S 3.073 3.073 1.678 -6.581 -5.048 -6.581 3.073 -6.581 -5.048 -6.463 -6.581 3.073 -4.382 3.073 3.073 -21.259 5.519 15.427 3.073 3.073 -6.463 -5.048 3.073 -6.581 1.678 0.00 0.00 0.00 1.00 0.67 1.00 0.00 1.00 0.67 2.00 1.00 0.00 0.80 0.00 0.00 2.00 0.00 0.00 0.00 0.00 2.00 0.67 0.00 1.00 0.00 117 106 281 106 2 117 82 87 8 281 95 99 286 95 114 209 11 209 85 103 288 6 118 85 276 H H W H C H H H C W H H W H H N C N H H W C H H W 1.121 0.00 1328 A 4.15 3.56 3.12 2.76 2.57 2.39 2.29 2.26 2.13 2.03 1.77 1.68 1.66 1.44 1.44 -1.36 1.22 1.11 1.08 1.07 1.05 1.02 2 2 2 2 1 6 1 1 7 1 1 2 3 2 2 3 2 1 3 2 3 1 S S S S S S S S S S P:x S D:z2 S S S S S D:x2-y2 S D:z2 P:y 3.073 3.073 3.073 3.073 -6.581 -6.463 -6.581 -6.581 1.678 -6.581 -5.048 -21.259 -4.382 3.073 3.073 15.427 3.073 -6.581 -4.382 3.073 -4.382 -5.048 0.00 0.00 0.00 0.00 1.00 2.00 1.00 1.00 0.00 1.00 0.67 2.00 0.80 0.00 0.00 0.00 0.00 1.00 0.80 0.00 0.80 0.67 114 84 110 82 110 289 84 114 289 82 8 209 286 113 150 209 99 150 287 115 287 6 H H H H H W H H W H C N W H H N H H W H W C 1.134 0.00 1329 A 5.58 4.77 3.75 3.04 2.79 2.19 2.01 2.00 1.97 1.94 1.91 1.54 1.46 1.42 1.42 -1.41 -1.38 -1.20 1.19 1.18 1.16 1.14 1.14 -1.13 -1.09 2 2 2 1 1 3 2 1 2 2 1 1 3 1 2 2 2 2 3 2 2 1 2 2 3 S S S S S D:xz S S S S S P:z D:xz S S P:y S S D:z2 S S P:x S S S 3.073 3.073 3.073 -6.581 -6.581 -4.382 3.073 -6.581 3.073 3.073 -6.581 -5.048 -4.382 -6.581 3.073 5.519 3.073 3.073 -4.382 3.073 3.073 -5.048 -21.259 3.073 11.266 0.00 0.00 0.00 1.00 1.00 0.80 0.00 1.00 0.00 0.00 1.00 0.67 0.80 1.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.67 2.00 0.00 0.00 79 77 69 79 77 275 67 69 187 190 67 55 283 190 177 63 186 70 278 192 108 56 212 78 5 H H H H H W H H H H H C W H H C H H W H H C N H C 1.149 0.00 1330 A 4.36 3.16 3.15 3.14 2.89 2.59 2.41 2.41 1.95 1.67 1.54 1.53 1.53 -1.42 1.34 1.32 1.29 -1.28 1.26 1.22 1.21 -1.15 1.14 1.13 1.08 1.06 1.03 1.02 1.02 2 2 1 3 1 2 1 2 1 3 1 3 1 2 3 3 1 2 2 2 3 2 1 2 3 3 2 1 2 S S S D:z2 S S S S S D:z2 S D:z2 S P:z D:xz D:xz S P:x S S D:xz P:x S S D:x2-y2 D:z2 S S S 3.073 3.073 -6.581 -4.382 -6.581 3.073 -6.581 3.073 -6.581 -4.382 -6.581 -4.382 -6.581 5.519 -4.382 -4.382 -6.581 5.519 3.073 3.073 -4.382 5.519 -6.581 3.073 -4.382 -4.382 3.073 -6.581 3.073 0.00 0.00 1.00 0.80 1.00 0.00 1.00 0.00 1.00 0.80 1.00 0.80 1.00 0.00 0.80 0.80 1.00 0.00 0.00 0.00 0.80 0.00 1.00 0.00 0.80 0.80 0.00 1.00 0.00 108 114 108 286 85 107 89 85 114 287 95 288 107 16 291 288 104 9 99 89 284 16 80 110 288 291 95 103 103 H H H W H H H H H W H W H C W W H C H H W C H H W W H H H 1.186 0.00 1331 A 4.49 3.37 3.27 3.18 2.58 2.11 2.08 2.08 1.99 1.90 -1.84 1.75 1.70 1.68 1.61 1.53 1.50 1.47 1.38 1.37 -1.31 1.29 1.26 1.22 1.21 1.20 1.16 1.13 1.10 1.10 1.06 -1.06 1.03 1.01 1.00 2 1 2 1 2 1 2 2 2 1 3 1 1 1 2 1 1 7 2 1 2 1 1 1 2 2 2 2 1 6 1 2 2 1 1 S S S S S S S S S P:y S P:y S P:z S S S S S P:x P:x S P:x S S S S S S S S P:y S S S 3.073 -6.581 3.073 -6.581 3.073 -6.581 3.073 -21.259 3.073 -5.048 15.427 -5.048 -6.581 -5.048 3.073 -6.581 -6.581 1.678 3.073 -5.048 5.519 -6.581 -5.048 -6.581 3.073 3.073 3.073 3.073 -6.581 -6.463 -6.581 5.519 3.073 -6.581 -6.581 0.00 1.00 0.00 1.00 0.00 1.00 0.00 2.00 0.00 0.67 0.00 0.67 1.00 0.67 0.00 1.00 1.00 0.00 0.00 0.67 0.00 1.00 0.67 1.00 0.00 0.00 0.00 0.00 1.00 2.00 1.00 0.00 0.00 1.00 1.00 150 141 141 150 137 137 69 210 147 26 210 25 76 23 76 67 69 286 177 26 32 72 24 124 72 145 192 82 147 286 128 30 128 145 118 H H H H H H H N H C N C H C H H H W H C C H C H H H H H H W H C H H H 1.210 0.00 1332 A 10.99 8.28 4.12 2.89 2.69 -2.64 -2.22 -2.21 2.13 1.95 1.88 1.77 1.76 1.75 1.61 1.60 1.52 1.46 1.44 1.43 1.32 1.32 1.32 1.27 -1.26 -1.26 1.19 1.17 1.08 1.07 -1.05 1.03 1.01 -1.00 1 2 1 1 2 2 2 2 2 2 6 1 1 7 1 1 1 1 2 2 2 2 2 2 2 2 1 1 2 1 2 1 2 2 S S S S S P:z P:x P:y S S S S S S P:z S S S S S S S S S P:y P:y S S S S P:y P:x P:y P:x -6.581 3.073 -6.581 -6.581 3.073 5.519 5.519 5.519 3.073 3.073 -6.463 -6.581 -6.581 1.678 -5.048 -6.581 -6.581 -6.581 3.073 3.073 3.073 3.073 3.073 3.073 5.519 5.519 -6.581 -6.581 3.073 -6.581 5.519 -5.048 5.519 5.519 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.00 1.00 0.00 0.67 1.00 1.00 1.00 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 0.67 0.00 0.00 175 175 158 167 167 47 47 47 152 181 276 152 155 276 55 207 75 200 75 207 180 153 158 174 36 43 181 174 148 169 38 39 50 43 H H H H H C C C H H W H H W C H H H H H H H H H C C H H H H C C C C 1.242 0.00 1333 A 10.25 6.66 6.21 5.15 -3.83 2.41 1.87 1.86 1.80 -1.71 1.66 1.55 1.50 1.44 1.43 1.37 1.34 1.27 -1.27 1.23 1.23 1.22 1.18 1.17 1.14 1.09 1.07 1.06 -1.05 1.05 1.03 1 2 2 1 2 2 1 1 1 2 1 1 1 2 2 1 7 2 2 6 2 6 2 2 1 1 1 3 2 1 2 S S S S P:y S S S S P:z S S S S S S S S P:y S S S S S S S P:y D:xz P:z S S -6.581 3.073 3.073 -6.581 5.519 3.073 -6.581 -6.581 -6.581 5.519 -6.581 -6.581 -6.581 3.073 3.073 -6.581 1.678 3.073 5.519 -6.463 3.073 -6.463 3.073 3.073 -6.581 -6.581 -5.048 -4.382 5.519 -6.581 3.073 1.00 0.00 0.00 1.00 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 0.00 0.00 2.00 0.00 2.00 0.00 0.00 1.00 1.00 0.67 0.80 0.00 1.00 0.00 67 67 76 76 63 79 69 141 200 63 195 192 205 141 150 79 278 200 53 278 192 276 72 75 72 202 25 289 4 150 69 H H H H C H H H H C H H H H H H W H C W H W H H H H C W C H H 1.269 0.00 1334 A 5.80 4.72 3.59 3.43 2.66 2.58 -2.45 2.36 2.04 2.03 1.85 1.78 1.72 1.64 1.61 1.44 1.44 1.42 1.36 1.34 1.27 1.17 1.17 1.16 1.15 1.15 1.13 1.12 -1.11 1.10 -1.09 1.08 -1.07 1.05 1.03 1.02 -1.01 2 2 2 1 1 1 2 1 2 2 1 1 1 2 7 2 2 6 2 1 1 7 2 1 2 1 1 2 2 1 1 2 3 1 2 3 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:y P:y S S S S S P:y P:z 3.073 3.073 3.073 -6.581 -6.581 -6.581 3.073 -6.581 3.073 3.073 -6.581 -6.581 -6.581 3.073 1.678 3.073 3.073 -6.463 3.073 -6.581 -6.581 1.678 3.073 -6.581 3.073 -6.581 -6.581 3.073 5.519 -5.048 -6.581 3.073 11.266 -6.581 3.073 -7.047 5.519 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 2.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.67 1.00 0.00 0.00 1.00 0.00 1.33 0.00 177 187 148 177 156 148 186 187 152 183 152 175 183 156 277 175 139 277 118 68 158 276 119 126 171 138 118 174 37 26 186 146 48 139 165 273 37 H H H H H H H H H H H H H H W H H W H H H W H H H H H H C C H H C H H Se C 1.298 0.00 1335 A 4.21 3.94 3.65 3.41 3.27 3.15 3.11 2.95 -2.82 2.75 2.55 2.44 2.29 2.05 1.99 -1.92 1.91 1.88 1.76 1.68 1.56 1.55 -1.52 1.46 -1.43 1.43 -1.39 -1.24 1.16 1.06 1.06 1.05 1.03 1.02 1.02 1 6 1 2 1 1 7 2 2 2 1 2 1 2 2 2 6 1 1 2 1 1 2 1 2 2 2 2 2 1 2 2 1 1 1 S S S S S S S S P:z S S S S S S P:x S S S S S S P:y S P:y S P:x P:z S S S S S P:z S -6.581 -6.463 -6.581 3.073 -6.581 -6.581 1.678 3.073 5.519 3.073 -6.581 3.073 -6.581 3.073 3.073 5.519 -6.463 -6.581 -6.581 3.073 -6.581 -6.581 5.519 -6.581 5.519 3.073 5.519 5.519 3.073 -6.581 3.073 3.073 -6.581 -5.048 -6.581 1.00 2.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 2.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.67 1.00 104 285 87 82 93 97 285 108 7 87 101 104 108 93 102 2 276 82 114 114 103 102 16 96 9 109 10 9 94 92 84 97 89 14 84 H W H H H H W H C H H H H H H C W H H H H H C H C H C C H H H H H C H 1.328 0.00 1336 A 6.07 6.05 1.84 1.83 1.56 1.50 1.45 1.45 1.31 1.27 -1.22 1.20 1.18 1.14 1.03 3 3 6 1 1 3 2 1 6 1 2 1 3 3 1 P:y P:y S S P:x D:x2-y2 S P:z S S P:z P:x D:x2-y2 D:yz S -7.047 -7.047 -6.463 -6.581 -9.955 -4.382 3.073 -9.955 -6.463 -6.581 5.519 -9.955 -4.382 -4.382 -6.581 1.33 1.33 2.00 1.00 1.33 0.80 0.00 1.33 2.00 1.00 0.00 1.33 0.80 0.80 1.00 274 273 290 175 268 275 73 220 281 73 47 267 291 289 137 Se Se W H O W H O W H C O W W H 1.335 0.00 1337 A 4.32 4.25 4.18 3.20 2.98 2.74 -2.23 2.21 2.14 2.02 2.01 2.01 1.85 1.82 1.62 1.60 1.54 1.51 -1.38 1.30 1.24 -1.17 1.16 1.15 1.12 1.08 1.07 1.06 1.02 2 1 2 1 2 1 2 2 2 2 2 1 1 2 3 7 1 1 2 1 2 2 1 3 6 1 1 2 3 S S S S S S P:x S S S S S S S D:x2-y2 S S S P:y S S P:x S D:xz S S S S D:xz 3.073 -6.581 3.073 -6.581 3.073 -6.581 5.519 3.073 3.073 3.073 3.073 -6.581 -6.581 3.073 -4.382 1.678 -6.581 -6.581 5.519 -6.581 3.073 5.519 -6.581 -4.382 -6.463 -6.581 -6.581 3.073 -4.382 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.80 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.80 2.00 1.00 1.00 0.00 0.80 119 119 118 118 148 137 21 150 137 117 151 148 150 145 286 277 145 151 30 117 123 20 133 292 286 122 125 72 284 H H H H H H C H H H H H H H W W H H C H H C H W W H H H W 1.361 0.00 1338 A 3.23 3.09 2.82 2.79 2.04 1.96 1.90 1.78 1.72 1.58 1.51 1.42 1.40 1.38 1.38 1.34 1.29 1.28 1.24 1.16 1.16 1.15 1.10 1.06 1.01 1.01 -1.01 2 6 1 3 2 2 1 1 3 3 1 2 3 3 1 1 2 1 2 3 1 1 1 3 2 3 2 S S S D:z2 S S S S P:y D:xz P:x S D:xz D:x2-y2 S S S S S P:y S S S D:x2-y2 S D:xy P:z 3.073 -6.463 -6.581 -4.382 3.073 3.073 -6.581 -6.581 -7.047 -4.382 -9.955 3.073 -4.382 -4.382 -6.581 -6.581 3.073 -6.581 3.073 -7.047 -6.581 -6.581 -6.581 -4.382 3.073 -4.382 5.519 0.00 2.00 1.00 0.80 0.00 0.00 1.00 1.00 1.33 0.80 1.33 0.00 0.80 0.80 1.00 1.00 0.00 1.00 0.00 1.33 1.00 1.00 1.00 0.80 0.00 0.80 0.00 113 280 200 279 114 80 80 113 273 279 239 94 282 282 114 101 151 97 148 274 199 94 93 283 76 281 57 H W H W H H H H Se W O H W W H H H H H Se H H H W H W C 1.379 0.00 1339 A 5.97 4.15 3.81 2.78 -2.76 2.60 2.46 2.44 2.27 2.17 2.08 -1.62 1.51 1.48 1.34 1.34 -1.30 1.29 1.25 1.12 1.12 1.11 1.10 1.10 1.05 1.03 1.01 2 1 1 1 2 1 2 1 3 2 2 2 3 1 1 1 2 1 2 6 1 3 6 7 1 1 2 S S S S P:z S S S P:y S S P:x P:y S S S P:x S S S S D:x2-y2 S S S S S 3.073 -6.581 -6.581 -6.581 5.519 -6.581 3.073 -6.581 -7.047 3.073 3.073 5.519 -7.047 -6.581 -6.581 -6.581 5.519 -6.581 3.073 -6.463 -6.581 -4.382 -6.463 1.678 -6.581 -6.581 3.073 0.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.33 0.00 0.00 0.00 1.33 1.00 1.00 1.00 0.00 1.00 0.00 2.00 1.00 0.80 2.00 0.00 1.00 1.00 0.00 113 104 113 67 7 103 76 76 274 104 114 18 273 207 94 199 7 137 67 280 190 282 290 287 80 114 83 H H H H C H H H Se H H C Se H H H C H H W H W W W H H H 1.412 0.00 1340 A 4.43 3.97 3.85 2.99 2.72 2.63 2.47 2.01 1.97 1.95 1.92 1.77 1.74 1.70 1.65 1.54 1.44 1.42 1.41 1.19 1.16 1.13 1.07 1.07 1.07 -1.06 1.06 1 2 1 3 1 2 1 2 1 2 3 1 3 2 2 2 1 1 1 3 1 3 1 1 2 2 1 S S S P:y S S S S S S P:y P:z D:xz S S S P:z P:z S D:x2-y2 S D:xz S S S P:z S -6.581 3.073 -6.581 -7.047 -6.581 3.073 -6.581 3.073 -6.581 3.073 -7.047 -5.048 -4.382 3.073 3.073 3.073 -5.048 -9.955 -6.581 -4.382 -6.581 -4.382 -6.581 -6.581 3.073 5.519 -6.581 1.00 0.00 1.00 1.33 1.00 0.00 1.00 0.00 1.00 0.00 1.33 0.67 0.80 0.00 0.00 0.00 0.67 1.33 1.00 0.80 1.00 0.80 1.00 1.00 0.00 0.00 1.00 125 151 151 274 133 133 103 82 137 125 273 24 292 103 119 120 23 252 82 288 119 284 67 120 137 33 143 H H H Se H H H H H H Se C W H H H C O H W H W H H H C H 1.420 0.00 1341 A 4.23 3.75 3.67 3.43 2.77 -2.55 2.35 2.26 2.08 2.00 1.98 1.97 1.91 -1.90 -1.83 1.78 -1.74 1.67 1.67 1.65 1.60 1.54 1.53 1.47 -1.45 1.44 -1.39 1.36 1.35 1.33 1.32 1.31 1.31 -1.30 1.29 -1.29 1.21 1.17 1.16 1.11 1.09 1.08 1.07 1.06 1.06 1.04 1.03 1 1 1 1 2 2 2 1 1 2 1 1 1 2 2 1 2 2 2 1 2 2 1 1 2 1 2 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 2 2 1 1 S S S S S P:x S S S S S S S P:x P:z S P:y S S S S S S S P:z S P:x S S P:z S S P:x P:y S P:z S P:x S S S P:y S S S S S -6.581 -6.581 -6.581 -6.581 3.073 5.519 3.073 -6.581 -6.581 3.073 -6.581 -6.581 -6.581 5.519 5.519 -6.581 5.519 3.073 3.073 -6.581 3.073 3.073 -6.581 -6.581 5.519 -6.581 5.519 3.073 -6.581 -5.048 -6.581 3.073 -5.048 5.519 -6.581 5.519 -6.581 -5.048 -6.581 -6.581 3.073 -5.048 -6.581 3.073 3.073 -6.581 -6.581 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.67 1.00 0.00 0.67 0.00 1.00 0.00 1.00 0.67 1.00 1.00 0.00 0.67 1.00 0.00 0.00 1.00 1.00 199 103 207 104 101 4 207 75 101 108 112 88 108 57 7 73 16 104 82 110 102 73 67 198 52 74 7 66 188 1 76 75 57 12 137 17 102 56 82 66 199 7 96 76 137 107 190 H H H H H C H H H H H H H C C H C H H H H H H H C H C H H C H H C C H C H C H H H C H H H H H 1.449 0.00 1342 A 3.39 2.55 2.41 2.37 2.11 1.97 1.94 1.93 1.63 1.63 1.61 1.52 1.47 1.47 1.45 -1.41 1.37 1.30 1.24 1.18 -1.15 1.15 1.14 1.13 1.11 1.11 -1.06 1.04 1.03 -1.02 -1.01 3 1 6 2 2 1 1 3 2 2 1 7 1 1 3 2 3 1 2 2 2 1 3 1 1 2 2 1 1 2 2 D:z2 S S S S S S D:z2 S S S S S S D:x2-y2 P:z D:xz S S S P:z S P:y S S S P:x S S P:y P:z -4.382 -6.581 -6.463 3.073 3.073 -6.581 -6.581 -4.382 3.073 3.073 -6.581 1.678 -6.581 -6.581 -4.382 5.519 -4.382 -6.581 3.073 3.073 5.519 -6.581 -7.047 -6.581 -6.581 3.073 5.519 -6.581 -6.581 5.519 5.519 0.80 1.00 2.00 0.00 0.00 1.00 1.00 0.80 0.00 0.00 1.00 0.00 1.00 1.00 0.80 0.00 0.80 1.00 0.00 0.00 0.00 1.00 1.33 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 277 137 281 177 69 189 112 279 101 137 177 281 69 101 287 52 275 188 145 72 17 72 274 88 75 189 4 109 145 30 16 W H W H H H H W H H H W H H W C W H H H C H Se H H H C H H C C 1.470 0.00 1343 A 8.96 5.75 5.05 4.95 4.73 -4.38 3.85 3.34 3.33 3.16 -2.81 2.64 2.51 2.17 -1.95 -1.75 1.63 -1.56 1.45 -1.42 1.36 1.35 1.34 1.34 1.32 -1.31 1.31 1.31 1.26 1.24 1.23 1.12 1.07 1.05 1.03 -1.02 1 1 2 1 2 2 1 1 2 2 2 1 1 1 2 2 2 2 1 2 1 1 1 2 1 2 1 1 1 1 6 2 1 2 2 2 S S S S S P:z S S S S P:z S S S P:z P:x S P:x P:z S S P:y S S S P:y S S P:z S S S S S S P:x -6.581 -6.581 3.073 -6.581 3.073 5.519 -6.581 -6.581 3.073 3.073 5.519 -6.581 -6.581 -6.581 5.519 5.519 3.073 5.519 -5.048 3.073 -6.581 -5.048 -6.581 3.073 -6.581 5.519 -6.581 -6.581 -5.048 -6.581 -6.463 3.073 -6.581 3.073 3.073 5.519 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.67 0.00 1.00 0.67 1.00 0.00 1.00 0.00 1.00 1.00 0.67 1.00 2.00 0.00 1.00 0.00 0.00 0.00 112 88 112 103 103 17 91 92 101 113 6 109 101 113 16 14 117 7 2 110 117 6 68 109 82 17 98 110 7 84 285 88 81 98 84 6 H H H H H C H H H H C H H H C C H C C H H C H H H C H H C H W H H H H C 1.493 0.00 1344 A 3.60 2.01 1.79 1.76 1.74 1.68 1.57 1.54 1.40 -1.36 1.30 1.12 1.09 1.08 3 3 3 3 3 3 1 1 3 2 3 3 3 3 D:x2-y2 D:x2-y2 D:z2 D:z2 D:x2-y2 D:x2-y2 S S D:z2 P:y D:xz D:x2-y2 D:x2-y2 D:z2 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -6.581 -6.581 -4.382 5.519 -4.382 -4.382 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 1.00 1.00 0.80 0.00 0.80 0.80 0.80 0.80 286 287 278 279 288 279 112 110 277 17 289 292 277 281 W W W W W W H H W C W W W W 1.530 0.00 1345 A 3.80 3.59 2.67 2.50 2.45 -2.40 2.16 1.99 1.98 1.97 1.71 1.70 1.62 -1.62 1.54 1.52 1.50 -1.48 -1.45 1.44 1.36 1.36 -1.33 1.30 -1.28 1.27 1.26 1.26 1.23 1.21 1.15 1.11 -1.09 1.05 1.04 1.02 1 1 2 1 1 2 1 2 2 1 2 1 1 2 1 1 7 2 2 1 2 6 2 2 2 2 2 1 2 1 2 1 2 1 1 6 S S S S S P:z S S S S S S S P:z S S S P:y P:y S S S P:y S P:x S S S S S S S P:x S P:z S -6.581 -6.581 3.073 -6.581 -6.581 5.519 -6.581 3.073 3.073 -6.581 3.073 -6.581 -6.581 5.519 -6.581 -6.581 1.678 5.519 5.519 -6.581 3.073 -6.463 5.519 3.073 5.519 3.073 3.073 -6.581 3.073 -6.581 3.073 -6.581 5.519 -6.581 -5.048 -6.463 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.67 2.00 125 176 117 197 117 47 157 176 72 72 82 151 122 20 66 120 286 45 62 144 120 276 56 197 21 144 66 162 151 75 177 82 4 133 24 286 H H H H H C H H H H H H H C H H W C C H H W C H C H H H H H H H C H C W 1.541 0.00 1346 A 3.47 -2.49 2.40 2.20 1.92 1.88 1.74 1.69 1.67 1.65 1.59 1.57 1.53 -1.45 1.44 1.41 1.30 1.21 1.17 1.08 1.06 1.06 1.05 1.04 1 2 1 1 2 2 6 1 3 7 2 3 1 2 1 1 1 2 2 6 2 1 1 2 S P:z S S S S S S D:x2-y2 S S D:xz S P:y S S S S S S S P:z S S -6.581 5.519 -6.581 -6.581 3.073 3.073 -6.463 -6.581 -4.382 1.678 3.073 -4.382 -6.581 5.519 -6.581 -6.581 -6.581 3.073 3.073 -6.463 3.073 -5.048 -6.581 3.073 1.00 0.00 1.00 1.00 0.00 0.00 2.00 1.00 0.80 0.00 0.00 0.80 1.00 0.00 1.00 1.00 1.00 0.00 0.00 2.00 0.00 0.67 1.00 0.00 176 47 157 125 176 177 280 177 292 286 117 284 162 45 117 103 76 180 173 286 103 24 173 110 H C H H H H W H W W H W H C H H H H H W H C H H 1.552 0.00 1347 A 5.21 4.56 4.54 4.54 4.34 3.69 -2.98 2.94 2.52 2.46 2.20 2.12 1.97 1.59 1.58 1.50 -1.46 1.44 1.44 1.40 1.32 1.32 1.23 -1.17 -1.15 1.13 1.12 1.11 1.10 1.08 1.07 1.06 1.06 1.02 7 2 6 2 1 1 2 1 1 1 1 2 1 6 2 1 2 2 1 2 2 1 2 2 3 1 7 2 2 1 1 1 2 3 S S S S S S P:x S S S S S S S S S P:y S S S S S S P:x S S S S S S S S S D:yz 1.678 3.073 -6.463 3.073 -6.581 -6.581 5.519 -6.581 -6.581 -6.581 -6.581 3.073 -6.581 -6.463 3.073 -6.581 5.519 3.073 -6.581 3.073 3.073 -6.581 3.073 5.519 11.266 -6.581 1.678 3.073 3.073 -6.581 -6.581 -6.581 -15.871 -4.382 0.00 0.00 2.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 2.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 2.00 0.80 290 113 290 110 110 103 2 99 113 156 87 103 88 289 177 94 37 111 177 99 180 154 115 18 7 111 292 154 84 80 155 84 7 290 W H W H H H C H H H H H H W H H C H H H H H H C C H W H H H H H C W 1.583 0.00 1348 A 4.41 4.33 3.54 -3.50 3.13 2.58 1.81 1.73 1.54 1.41 1.40 1.31 1.22 1.16 -1.12 1.09 -1.08 1.06 1.05 1.03 1 3 2 2 3 1 3 3 1 1 3 3 1 1 2 2 2 1 3 6 S D:xz S P:y D:xz S D:xz D:x2-y2 S S D:x2-y2 D:xz S S P:y S P:z S D:xz S -6.581 -4.382 3.073 5.519 -4.382 -6.581 -4.382 -4.382 -6.581 -6.581 -4.382 -4.382 -6.581 -6.581 5.519 3.073 5.519 -6.581 -4.382 -6.463 1.00 0.80 0.00 0.00 0.80 1.00 0.80 0.80 1.00 1.00 0.80 0.80 1.00 1.00 0.00 0.00 0.00 1.00 0.80 2.00 110 284 110 17 291 87 292 292 94 176 290 282 107 84 16 102 47 102 275 285 H W H C W H W W H H W W H H C H C H W W 1.610 0.00 1349 A 18.69 13.08 -5.09 3.99 -3.75 3.06 2.68 2.53 2.48 2.47 2.44 2.22 2.08 2.07 -2.04 2.01 -1.93 -1.82 1.79 1.77 1.76 1.73 1.67 -1.60 1.53 -1.52 1.44 -1.37 1.31 1.23 -1.21 1.17 1.13 1.08 1.08 -1.06 1.02 1.02 1.02 2 1 2 2 2 2 1 1 1 1 7 1 1 1 1 2 2 3 1 1 2 2 1 2 2 2 2 2 2 2 3 1 1 6 1 2 2 1 3 S S P:z S S S S S S S S S S S S S P:y S S S S S P:x S S P:z S P:z S S S S S S P:z P:x S S D:xz 3.073 -6.581 5.519 3.073 3.073 3.073 -6.581 -6.581 -6.581 -6.581 1.678 -6.581 -6.581 -6.581 -6.581 3.073 5.519 11.266 -6.581 -6.581 -21.259 3.073 -5.048 3.073 3.073 5.519 3.073 5.519 3.073 3.073 15.427 -6.581 -6.581 -6.463 -5.048 5.519 3.073 -6.581 -4.382 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 2.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 2.00 0.67 0.00 0.00 1.00 0.80 180 180 49 173 179 174 173 161 169 153 292 156 176 174 179 153 37 49 154 183 211 154 39 181 183 46 176 36 161 110 211 110 172 292 40 44 177 152 292 H H C H H H H H H H W H H H H H C C H H N H C H H C H C H H N H H W C C H H W 1.617 0.00 1350 A 2.88 2.73 1.95 1.83 -1.65 1.60 1.55 1.45 1.44 1.43 1.43 1.40 1.34 1.32 1.28 1.25 -1.24 1.23 1.21 -1.20 1.14 1.08 1.02 1.02 2 1 1 6 2 7 7 1 1 1 3 1 3 6 6 2 2 2 3 2 2 2 2 1 S S S S P:y S S S S S D:xz S D:z2 S S S P:y S D:xz P:z S S S S 3.073 -6.581 -6.581 -6.463 5.519 1.678 1.678 -6.581 -6.581 -6.581 -4.382 -6.581 -4.382 -6.463 -6.463 3.073 5.519 3.073 -4.382 5.519 3.073 3.073 3.073 -6.581 0.00 1.00 1.00 2.00 0.00 0.00 0.00 1.00 1.00 1.00 0.80 1.00 0.80 2.00 2.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 1.00 146 137 103 287 10 287 290 146 68 83 275 102 277 290 276 102 7 83 282 47 180 150 148 175 H H H W C W W H H H W H W W W H C H W C H H H H 1.651 0.00 1351 A 3.40 2.99 2.56 2.55 2.51 2.37 2.16 1.97 1.87 1.80 -1.66 1.50 1.49 1.44 1.43 1.30 1.25 1.18 -1.18 1.10 -1.08 1.04 1.04 1.02 1 1 2 1 2 2 1 1 2 7 2 1 1 1 2 1 3 3 2 1 2 2 2 2 S S S S S S S S S S P:z S S S S S D:xz D:z2 P:x S P:z S S S -6.581 -6.581 3.073 -6.581 3.073 3.073 -6.581 -6.581 3.073 1.678 5.519 -6.581 -6.581 -6.581 3.073 -6.581 -4.382 -4.382 5.519 -6.581 5.519 3.073 3.073 3.073 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.80 0.80 0.00 1.00 0.00 0.00 0.00 0.00 137 190 146 145 190 139 139 68 145 287 52 192 146 138 192 176 280 287 30 66 30 150 180 68 H H H H H H H H H W C H H H H H W W C H C H H H 1.670 0.00 1352 A 3.71 3.30 2.66 2.50 2.25 -2.25 2.04 1.93 1.92 1.90 1.90 1.77 1.75 1.68 1.67 -1.67 1.62 -1.61 1.59 1.58 1.56 1.54 1.54 1.53 1.48 1.37 1.30 1.25 1.22 -1.21 1.19 -1.19 1.18 1.12 1.09 1.08 1.03 -1.01 1.01 1 1 2 1 1 2 1 2 2 1 1 1 2 6 1 2 2 2 1 1 2 2 2 1 1 7 1 2 1 2 2 2 1 1 7 2 6 2 6 S S S S S P:y S S S S S S S S S P:z S P:x S S S S S S S S S S S P:z S P:y S S S S S P:y S -6.581 -6.581 3.073 -6.581 -6.581 5.519 -6.581 3.073 3.073 -6.581 -6.581 -6.581 3.073 -6.463 -6.581 5.519 3.073 5.519 -6.581 -6.581 3.073 3.073 3.073 -6.581 -6.581 1.678 -6.581 3.073 -6.581 5.519 3.073 5.519 -6.581 -6.581 1.678 3.073 -6.463 5.519 -6.463 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 2.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 2.00 0.00 2.00 68 126 180 144 190 17 197 151 190 110 180 151 68 290 148 52 117 63 192 117 144 148 110 75 66 276 87 192 142 20 197 62 107 188 275 75 276 16 275 H H H H H C H H H H H H H W H C H C H H H H H H H W H H H C H C H H W H W C W 1.694 0.00 1353 A 10.37 -6.44 5.55 3.37 2.96 2.42 -2.40 2.16 2.13 2.10 -1.73 1.62 1.61 -1.55 1.54 1.54 -1.54 1.52 1.51 1.45 1.36 1.32 1.28 1.26 1.25 1.21 -1.20 -1.15 1.14 1.13 1.13 1.12 1.10 1.09 1.07 1.07 1.04 1.00 1 2 2 1 1 1 2 1 1 1 2 1 2 2 1 2 2 1 2 2 1 2 1 7 7 1 2 2 1 2 1 1 1 1 2 1 1 1 S P:z S S S S P:y S S P:x P:x S S P:x S S P:z P:y S S S S P:y S S S P:x P:x S S S S S S S S S S -6.581 5.519 3.073 -6.581 -6.581 -6.581 5.519 -6.581 -6.581 -5.048 5.519 -6.581 3.073 5.519 -6.581 3.073 5.519 -5.048 3.073 3.073 -6.581 3.073 -5.048 1.678 1.678 -6.581 5.519 5.519 -6.581 3.073 -6.581 -6.581 -6.581 -6.581 3.073 -6.581 -6.581 -6.581 1.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 0.67 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.67 0.00 0.00 1.00 0.00 0.67 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 145 33 145 124 144 143 33 141 137 25 33 147 113 21 119 151 34 33 141 124 138 71 25 284 275 71 23 25 128 82 127 129 151 131 120 69 113 120 H C H H H H C H H C C H H C H H C C H H H H C W W H C C H H H H H H H H H H 1.710 0.00 1354 A 3.37 -2.74 2.20 2.15 2.02 1.90 1.82 1.70 1.63 1.62 1.61 1.57 1.57 1.36 1.32 1.29 1.24 1.22 1.22 1.16 1.16 -1.09 1.08 1.06 1.06 1.02 1.00 1 2 1 1 1 1 1 1 2 2 1 2 1 1 2 1 2 2 1 1 1 2 1 1 1 2 1 S P:y S S S S S S S S S S P:y S S S S S P:y P:y S P:x S S S S S -6.581 5.519 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 3.073 3.073 -6.581 3.073 -5.048 -6.581 3.073 -6.581 3.073 3.073 -5.048 -5.048 -6.581 5.519 -6.581 -6.581 -6.581 3.073 -6.581 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.67 1.00 0.00 1.00 0.00 0.00 0.67 0.67 1.00 0.00 1.00 1.00 1.00 0.00 1.00 74 4 76 126 208 134 203 198 203 71 78 198 58 195 78 146 74 134 25 4 124 5 191 175 129 189 188 H C H H H H H H H H H H C H H H H H C C H C H H H H H 1.744 0.00 1355 A 2.64 2.37 2.31 2.17 -2.02 2.00 1.98 1.94 1.93 1.90 1.70 -1.63 -1.57 1.54 1.51 1.49 1.48 1.44 1.43 1.42 1.40 1.35 1.32 1.29 1.27 1.19 1.16 1.12 -1.12 1.11 1.09 1.05 1.04 -1.02 1.02 1.01 1 1 2 6 2 7 1 1 1 1 7 2 2 2 7 6 1 2 1 7 1 1 6 1 1 2 1 1 2 1 6 1 1 2 1 1 S S S S P:y 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 P:z S S S S P:z S S -6.581 -6.581 3.073 -6.463 5.519 1.678 -6.581 -6.581 -6.581 -6.581 1.678 5.519 5.519 3.073 1.678 -6.463 -6.581 3.073 -6.581 1.678 -6.581 -6.581 -6.463 -6.581 -6.581 3.073 -6.581 -6.581 5.519 -6.581 -6.463 -6.581 -6.581 5.519 -6.581 -6.581 1.00 1.00 0.00 2.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 2.00 1.00 0.00 1.00 0.00 1.00 1.00 2.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 2.00 1.00 1.00 0.00 1.00 1.00 190 107 82 289 16 291 145 76 74 188 289 4 52 107 287 287 82 180 124 282 112 99 291 108 197 145 111 203 33 175 282 141 200 52 208 180 H H H W C W H H H H W C C H W W H H H W H H W H H H H H C H W H H C H H