AMS 2021.106 r99350 2021-12-03 2022-02-27T18:01:56.000 GEOMETRY OPTIMIZATION DFT PBEc PBEx PBEc PBEx 4364.748966 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Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 2210.901238 7268.563761 Water DFT PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms P 0.0 -0.0 -2.015142 adf.R=1.9 O 1.48295766 -0.0 -1.54589 adf.R=1.5 W 3.13900153 -1.70874777 -1.8982741 adf.R=2.49 O 4.46151247 -2.78227574 -2.2358252 adf.R=1.5 O 1.68772992 -2.92323397 -1.5929332 adf.R=1.5 W -0.08968179 -3.57282895 -1.8982741 adf.R=2.49 O 0.17876523 -5.25492101 -2.2358252 adf.R=1.5 O -0.74147883 -1.28427901 -1.54589 adf.R=1.5 W -3.04931974 -1.86408119 -1.8982741 adf.R=2.49 O -4.6402777 -2.47264527 -2.2358252 adf.R=1.5 O -3.37545984 -0.0 -1.5929332 adf.R=1.5 W -3.04931974 1.86408119 -1.8982741 adf.R=2.49 O -4.6402777 2.47264527 -2.2358252 adf.R=1.5 O -2.61457748 -1.31071284 -3.732496 adf.R=1.5 W -1.98661388 -0.0 -4.9739019 adf.R=2.49 O -3.23748459 -0.0 -6.1819969 adf.R=1.5 O -3.03375796 -2.13473304 -0.0 adf.R=1.5 W -3.04931974 -1.86408119 1.8982741 adf.R=2.49 O -4.6402777 -2.47264527 2.2358252 adf.R=1.5 O -2.00174715 -3.46712777 -2.1627501 adf.R=1.5 O 0.17217812 -2.91964694 -3.732496 adf.R=1.5 W 0.99330694 -1.72045809 -4.9739019 adf.R=2.49 O 1.6187423 -2.8037439 -6.1819969 adf.R=1.5 O 0.0 -0.0 -3.614119 adf.R=1.5 W 0.99330694 1.72045809 -4.9739019 adf.R=2.49 O 1.6187423 2.8037439 -6.1819969 adf.R=1.5 O 2.44239936 -1.6089341 -3.732496 adf.R=1.5 O 1.54303289 -0.0 -5.710255 adf.R=1.5 O -0.77151644 -1.33630568 -5.710255 adf.R=1.5 O -0.33185407 -3.69467798 -0.0 adf.R=1.5 W -0.08968179 -3.57282895 1.8982741 adf.R=2.49 O 0.17876523 -5.25492101 2.2358252 adf.R=1.5 O -2.61457748 1.31071284 -3.732496 adf.R=1.5 O -0.77151644 1.33630568 -5.710255 adf.R=1.5 O -0.74147883 1.28427901 -1.54589 adf.R=1.5 W -0.08968179 3.57282895 -1.8982741 adf.R=2.49 O 0.17876523 5.25492101 -2.2358252 adf.R=1.5 O 0.17217812 2.91964694 -3.732496 adf.R=1.5 O 1.68772992 2.92323397 -1.5929332 adf.R=1.5 W 3.13900153 1.70874777 -1.8982741 adf.R=2.49 O 4.46151247 2.78227574 -2.2358252 adf.R=1.5 O 2.44239936 1.6089341 -3.732496 adf.R=1.5 O 4.0034943 -0.0 -2.1627501 adf.R=1.5 O 3.36561202 1.55994494 -0.0 adf.R=1.5 W 3.13900153 1.70874777 1.8982741 adf.R=2.49 O 4.46151247 2.78227574 2.2358252 adf.R=1.5 O -2.00174715 3.46712777 -2.1627501 adf.R=1.5 O -0.33185407 3.69467798 -0.0 adf.R=1.5 W -0.08968179 3.57282895 1.8982741 adf.R=2.49 O 0.17876523 5.25492101 2.2358252 adf.R=1.5 O -3.03375796 2.13473304 -0.0 adf.R=1.5 W -3.04931974 1.86408119 1.8982741 adf.R=2.49 O -4.6402777 2.47264527 2.2358252 adf.R=1.5 O 3.36561202 -1.55994494 -0.0 adf.R=1.5 W 3.13900153 -1.70874777 1.8982741 adf.R=2.49 O 4.46151247 -2.78227574 2.2358252 adf.R=1.5 O 1.48295766 -0.0 1.54589 adf.R=1.5 O 0.0 -0.0 3.614119 adf.R=1.5 W 0.99330694 1.72045809 4.9739019 adf.R=2.49 O 1.6187423 2.8037439 6.1819969 adf.R=1.5 O -0.74147883 1.28427901 1.54589 adf.R=1.5 O -0.74147883 -1.28427901 1.54589 adf.R=1.5 O 2.44239936 1.6089341 3.732496 adf.R=1.5 O 1.68772992 2.92323397 1.5929332 adf.R=1.5 O 4.0034943 -0.0 2.1627501 adf.R=1.5 O -3.37545984 -0.0 1.5929332 adf.R=1.5 O -2.61457748 -1.31071284 3.732496 adf.R=1.5 W -1.98661388 -0.0 4.9739019 adf.R=2.49 O -3.23748459 -0.0 6.1819969 adf.R=1.5 O -2.00174715 -3.46712777 2.1627501 adf.R=1.5 O 1.68772992 -2.92323397 1.5929332 adf.R=1.5 O 0.17217812 -2.91964694 3.732496 adf.R=1.5 W 0.99330694 -1.72045809 4.9739019 adf.R=2.49 O 1.6187423 -2.8037439 6.1819969 adf.R=1.5 O 2.44239936 -1.6089341 3.732496 adf.R=1.5 O 1.54303289 -0.0 5.710255 adf.R=1.5 O -0.77151644 -1.33630568 5.710255 adf.R=1.5 O -2.61457748 1.31071284 3.732496 adf.R=1.5 O -0.77151644 1.33630568 5.710255 adf.R=1.5 O 0.17217812 2.91964694 3.732496 adf.R=1.5 O -2.00174715 3.46712777 2.1627501 adf.R=1.5 P 0.0 -0.0 2.015142 adf.R=1.9 End Charge -6.0 BondOrders 1 2 2.0 1 8 2.0 1 24 2.0 1 35 2.0 3 2 1.0 3 4 1.0 3 5 1.0 3 27 1.0 3 43 1.0 3 54 1.0 6 5 1.0 6 7 1.0 6 8 1.0 6 20 1.0 6 21 1.0 6 30 1.0 9 8 1.0 9 10 1.0 9 11 1.0 9 14 1.0 9 17 1.0 9 20 1.0 12 11 1.0 12 13 1.0 12 33 1.0 12 35 1.0 12 47 1.0 12 51 1.0 15 14 1.0 15 16 1.0 15 24 1.0 15 29 1.0 15 33 1.0 15 34 1.0 18 17 1.0 18 19 1.0 18 62 1.0 18 66 1.0 18 67 1.0 18 70 1.0 22 21 1.0 22 23 1.0 22 24 1.0 22 27 1.0 22 28 1.0 22 29 1.0 25 24 1.0 25 26 1.0 25 28 1.0 25 34 1.0 25 38 1.0 25 42 1.0 31 30 1.0 31 32 1.0 31 62 1.0 31 70 1.0 31 71 1.0 31 72 1.0 36 35 1.0 36 37 1.0 36 38 1.0 36 39 1.0 36 47 1.0 36 48 1.0 40 2 1.0 40 39 1.0 40 41 1.0 40 42 1.0 40 43 1.0 40 44 1.0 45 44 1.0 45 46 1.0 45 57 1.0 45 63 1.0 45 64 1.0 45 65 1.0 49 48 1.0 49 50 1.0 49 61 1.0 49 64 1.0 49 80 1.0 49 81 1.0 52 51 1.0 52 53 1.0 52 61 1.0 52 66 1.0 52 78 1.0 52 81 1.0 55 54 1.0 55 56 1.0 55 57 1.0 55 65 1.0 55 71 1.0 55 75 1.0 57 82 2.0 58 82 2.0 59 58 1.0 59 60 1.0 59 63 1.0 59 76 1.0 59 79 1.0 59 80 1.0 61 82 2.0 62 82 2.0 68 58 1.0 68 67 1.0 68 69 1.0 68 77 1.0 68 78 1.0 68 79 1.0 73 58 1.0 73 72 1.0 73 74 1.0 73 75 1.0 73 76 1.0 73 77 1.0 End End Engine ADF Basis Type TZP Core Small End A1Fit 15.0 AllPoints Yes XC GGA PBE End Symmetry D(3H) SymmetryTolerance 1e-05 Solvation Surf Delley Solv name=Water cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End EndEngine D(3H) -6 SCF CONVERGED 4364.748966 AuxInfo=1/0/N:2,8,24,35,1;57,58,61,62,82;4;5;7;10;11;13;14;16;17;19;20;21;23;26;27;28;29;30;32;33;34;37;38;39;41;42;43;44;46;47;48;50;51;53;54;56;60;63;64;65;66;67;69;70;71;72;74;75;76;77;78;79;80;81;3;6;9;12;15;18;22;25;31;36;40;45;49;52;55;59;68;73/E:2*(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:2*1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:82P4O1WO1OWO1O1WO1OWO1OWO1OWO1OOWO1O1WO1OOOOWO1OOO1WO1OOWO1OOOWO1OOWO1OWO1OWO1O1O1WO1O1O1OOOOOWO1OOOWO1OOOOOOOP4/rB:s1;;s3;s3;s5;s6;s1;;s9;s9;s11;s12;s9;s14;s15;s9;s17;s18;s6s9;s6;s21;s22;s1;;s25;s3s22;s22s25;s15s22;s6;s30;s31;s12s15;s15s25;s1;;s36;s25s36;s36;s39;s40;s25s40;s3s40;s40;s44;s45;s12s36;s36;s48;s49;s12;s51;s52;s3;s54;s55;;;;s59;;;s45s59;s45s49;s45s55;s18s52;s18;s67;s68;s18s31;s31s55;s31;s72;s73;s55s73;s59s73;s68s73;s52s68;s59s68;s49s59;s49s52;s57s58s61s62;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3487.799827 148.676458 3677.387060 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 P O W O O W O O W O O W O O W O O W O O O W O O W O O O O O W O O O O W O O O W O O O O W O O O W O O W O O W O O O W O O O O O O O O W O O O O W O O O O O O O O P 2.008942 -0.987303 2.551851 -0.786335 -0.925264 2.552045 -0.785765 -0.988967 2.552016 -0.786293 -0.923992 2.552016 -0.786293 -0.938913 2.521058 -0.799531 -0.926650 2.552016 -0.786293 -0.923339 -0.938941 2.521600 -0.799185 -1.051244 2.521600 -0.799185 -0.939619 -0.932154 -0.931321 -0.926237 2.552045 -0.785765 -0.938913 -0.931321 -0.988967 2.552045 -0.785765 -0.938941 -0.925264 2.551851 -0.786335 -0.939619 -0.923903 -0.926130 2.551851 -0.786335 -0.923339 -0.926237 2.552045 -0.785765 -0.926650 2.552016 -0.786293 -0.926130 2.551851 -0.786335 -0.987303 -1.051244 2.521600 -0.799185 -0.988967 -0.988967 -0.939619 -0.925264 -0.923903 -0.923992 -0.938913 2.521058 -0.799531 -0.923339 -0.925264 -0.938941 2.521600 -0.799185 -0.939619 -0.932154 -0.931321 -0.938913 -0.931321 -0.938941 -0.923339 2.008942 1.562997 -0.746700 1.945812 -0.691992 -0.673847 1.946257 -0.691939 -0.747971 1.946178 -0.691973 -0.673127 1.946178 -0.691973 -0.705438 1.937268 -0.695016 -0.666294 1.946178 -0.691973 -0.753790 -0.705368 1.937727 -0.694822 -0.771201 1.937727 -0.694822 -0.705971 -0.762623 -0.762296 -0.665849 1.946257 -0.691939 -0.705438 -0.762296 -0.747971 1.946257 -0.691939 -0.705368 -0.673847 1.945812 -0.691992 -0.705971 -0.754369 -0.666220 1.945812 -0.691992 -0.753790 -0.665849 1.946257 -0.691939 -0.666294 1.946178 -0.691973 -0.666220 1.945812 -0.691992 -0.746700 -0.771201 1.937727 -0.694822 -0.747971 -0.747971 -0.705971 -0.673847 -0.754369 -0.673127 -0.705438 1.937268 -0.695016 -0.753790 -0.673847 -0.705368 1.937727 -0.694822 -0.705971 -0.762623 -0.762296 -0.705438 -0.762296 -0.705368 -0.753790 1.562997 1.556318 -0.792973 2.053664 -0.664416 -0.757527 2.054388 -0.665869 -0.783105 2.054863 -0.663853 -0.764934 2.054863 -0.663853 -0.771638 2.034206 -0.659563 -0.731684 2.054863 -0.663853 -0.779402 -0.772258 2.039152 -0.660804 -0.823710 2.039152 -0.660804 -0.773035 -0.799367 -0.797962 -0.731356 2.054388 -0.665869 -0.771638 -0.797962 -0.783105 2.054388 -0.665869 -0.772258 -0.757527 2.053664 -0.664416 -0.773035 -0.778952 -0.732386 2.053664 -0.664416 -0.779402 -0.731356 2.054388 -0.665869 -0.731684 2.054863 -0.663853 -0.732386 2.053664 -0.664416 -0.792973 -0.823710 2.039152 -0.660804 -0.783105 -0.783105 -0.773035 -0.757527 -0.778952 -0.764934 -0.771638 2.034206 -0.659563 -0.779402 -0.757527 -0.772258 2.039152 -0.660804 -0.773035 -0.799367 -0.797962 -0.771638 -0.797962 -0.772258 -0.779402 1.556318 -23.994140 23.218813 -1.447424 -22.966827 -1.310136 0.000000 -26.499713 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 P O W O O W O O W O O W O O W O O W O O O W O O W O O O O O W O O O O W O O O W O O O O W O O O W O O W O O W O O O W O O O O O O O O W O O O O W O O O O O O O O P 2.315887 -0.988609 2.572783 -0.771985 -0.958441 2.572783 -0.771985 -0.988609 2.572783 -0.771985 -0.958441 2.572783 -0.771985 -0.954600 2.536548 -0.778714 -0.958962 2.572783 -0.771985 -0.986982 -0.954600 2.536548 -0.778714 -1.084620 2.536548 -0.778714 -0.954600 -0.967659 -0.967659 -0.958962 2.572783 -0.771985 -0.954600 -0.967659 -0.988609 2.572783 -0.771985 -0.954600 -0.958441 2.572783 -0.771985 -0.954600 -0.986982 -0.958962 2.572783 -0.771985 -0.986982 -0.958962 2.572783 -0.771985 -0.958962 2.572783 -0.771985 -0.958962 2.572783 -0.771985 -0.988609 -1.084620 2.536548 -0.778714 -0.988609 -0.988609 -0.954600 -0.958441 -0.986982 -0.958441 -0.954600 2.536548 -0.778714 -0.986982 -0.958441 -0.954600 2.536548 -0.778714 -0.954600 -0.967659 -0.967659 -0.954600 -0.967659 -0.954600 -0.986982 2.315887 75.771329 0.000000 0.000000 75.771362 -0.000000 -151.542691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 1 2 3 4 5 6 7 8 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EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 -26.499713 -721.092291 -6 GEOMETRY CONVERGED AA1 AAA2 AAA2 AA1 EEE1 EE1 EEE1 EE1 AA1 AAA2 EE1 AA2 EEE1 AAA1 AAA2 AA1 EEE1 EE1 AA1 EE1 AAA2 EEE1 EE1 EEE1 AA2 AAA1 AA1 AAA2 AA1 AAA2 EE1 EEE1 EE1 EEE1 AA1 EE1 EE1 AA2 AAA2 EEE1 EEE1 AAA1 EE1 EEE1 AA2 AAA1 EE1 EEE1 AA1 AAA2 AA2 AAA1 EE1 EEE1 AA1 EE1 AAA2 EEE1 EE1 AA2 EEE1 AAA1 AA1 EE1 AAA2 EEE1 EE1 AA1 EE1 AA2 AAA2 EE1 EEE1 EEE1 AA2 EEE1 AAA1 AAA1 AA1 AAA2 EE1 EEE1 EE1 EEE1 AA2 AAA1 AA1 AAA2 EE1 EEE1 EE1 EEE1 AA2 AAA1 AA1 EE1 AAA2 EEE1 EE1 EEE1 AA2 AAA1 AA1 AAA2 EE1 EEE1 EE1 EEE1 AA2 AAA1 AAA2 AA1 EEE1 EE1 AAA2 AA1 EEE1 EE1 EE1 EEE1 EEE1 EE1 AA2 AAA1 AAA1 AA2 AAA2 AA1 EEE1 EE1 EEE1 EE1 AAA1 AA2 AAA2 AA1 EEE1 EE1 AA1 AAA2 AA1 AAA2 EE1 AA1 EEE1 AAA2 EE1 AA1 AAA2 EE1 EEE1 AA2 EEE1 EE1 AA1 EEE1 EE1 AAA1 EEE1 EE1 AAA2 EE1 EEE1 AA1 AA2 AAA2 AAA1 EE1 AA1 EEE1 AA2 AAA2 EEE1 EE1 AA1 EE1 EEE1 AAA2 AA1 EE1 AA1 AAA2 AAA1 EEE1 AA2 AAA1 AA1 AAA2 EEE1 AAA2 EE1 AA2 EEE1 EE1 EE1 EEE1 AA1 EEE1 EE1 AAA2 AA1 EE1 EE1 AAA1 EE1 EEE1 AA1 EEE1 AA1 AAA2 EE1 EEE1 AAA2 AA1 AA2 EE1 AAA2 EE1 EEE1 EE1 AA1 EEE1 EEE1 AA2 AAA1 EE1 EEE1 EE1 AAA2 AAA1 EEE1 AA1 EE1 AA2 AAA2 EEE1 EEE1 EE1 AA2 EE1 AAA2 AA2 EEE1 EE1 AA1 EEE1 AAA2 EE1 AAA1 AA2 EEE1 AAA1 EEE1 AAA1 AAA1 AA1 AA2 EE1 EE1 EEE1 AA1 EEE1 EEE1 AA1 AAA2 AAA2 AA1 EE1 AAA2 AA1 AA2 AAA1 EE1 EEE1 EE1 EE1 EEE1 AAA1 AAA2 EE1 AAA2 EE1 AA1 EEE1 AA1 EE1 EEE1 AAA2 EE1 EEE1 EE1 AAA2 AA2 EEE1 AA2 AA1 EE1 AAA1 AA2 EE1 EEE1 EEE1 AA1 EE1 AAA1 EEE1 EE1 EEE1 AA2 AAA1 EEE1 AAA2 AAA1 AA2 EEE1 AAA2 EE1 EEE1 AA2 EE1 AA1 EEE1 EE1 AA1 EE1 EEE1 AAA1 AAA2 EE1 AA1 EEE1 EE1 EEE1 EE1 AAA2 AA2 AA1 AAA2 EE1 AA1 AA1 EE1 AA1 AAA2 AA1 AAA2 AAA2 EE1 EEE1 EE1 AA2 AA1 EEE1 EEE1 EE1 EE1 AAA2 EEE1 EE1 AA1 AA2 EE1 EEE1 AAA1 EEE1 EEE1 EE1 AAA1 AAA2 AA1 EE1 AA2 EEE1 AAA1 AAA2 AA1 AA1 EE1 AA1 AAA2 EEE1 EE1 AA2 EE1 EEE1 AAA2 EE1 AA1 AAA2 AA2 EEE1 EE1 EEE1 AA1 EE1 AAA2 AAA1 EEE1 AAA1 AA1 EEE1 AA1 EE1 EE1 AA2 AA1 EE1 AAA2 EE1 EEE1 AAA2 EE1 AA2 EEE1 AAA2 EEE1 AA1 AA2 EE1 AA1 EEE1 EEE1 AA1 EE1 AAA1 AAA1 EEE1 AAA2 EE1 AAA1 AA1 EE1 EEE1 AAA2 AA1 EE1 AAA2 AA2 EE1 EE1 AAA2 EEE1 EEE1 AA2 EE1 EEE1 EE1 EE1 AAA1 AA1 AA2 AAA2 EEE1 AA1 EEE1 EE1 AAA2 EEE1 AA1 AA2 AAA1 EE1 EEE1 AA2 AAA2 AAA1 EE1 EEE1 EE1 EEE1 AAA2 EEE1 AA1 AAA1 EEE1 AA2 EE1 EE1 EEE1 EE1 AAA1 AAA1 EEE1 EE1 AA1 EEE1 AA2 AAA2 EEE1 AAA2 EE1 EEE1 AAA1 AA1 EE1 AA1 EEE1 AA2 EEE1 AAA2 AA1 EE1 AAA2 AA1 EE1 AAA1 EE1 EEE1 AA1 AAA2 EEE1 EE1 AAA2 AA1 AA2 EE1 AAA2 EE1 AA1 EEE1 AA1 AAA2 EE1 EEE1 AA1 EEE1 EE1 AAA2 EEE1 EE1 AA1 AAA2 AA2 AAA1 EE1 AA2 EEE1 AAA2 EE1 EEE1 AA1 EE1 AAA1 EEE1 EE1 AAA2 AA1 EEE1 EEE1 EE1 AAA2 AA2 EE1 AA1 EEE1 AAA2 AA1 EEE1 EE1 AAA1 EE1 EEE1 AA2 AAA2 AA1 EE1 AAA1 EEE1 EE1 AA1 EEE1 EE1 EE1 EEE1 AA2 AA1 AAA1 AA2 EE1 AAA2 EE1 EEE1 AAA2 AAA1 AA2 EE1 AAA2 EEE1 AA2 AA1 EEE1 EE1 EEE1 EEE1 EE1 AA1 EE1 AAA1 EEE1 EE1 AAA2 AA2 EEE1 EE1 AAA2 AA1 EEE1 AA1 AAA2 AA2 EE1 EEE1 AAA1 EE1 EEE1 EE1 AA2 AAA2 EE1 AA1 EEE1 AAA1 AA1 EEE1 EE1 AAA2 AAA1 AAA2 EEE1 EE1 EEE1 EE1 AA1 EE1 AA2 AAA2 AA1 EEE1 EE1 EEE1 AAA2 EE1 AAA1 EEE1 AA1 EE1 AA2 AA2 AAA2 EEE1 EEE1 AAA1 EE1 AA1 AAA1 EEE1 EEE1 EE1 AA1 AA2 EE1 EEE1 AAA2 AAA1 AA2 EEE1 AAA1 EE1 EE1 EEE1 AA2 AA1 EE1 AAA2 AAA1 AA1 EEE1 AA1 EE1 AA2 EE1 AAA2 EEE1 AAA2 EE1 AAA1 EE1 EEE1 AA2 AA1 AAA1 EE1 AA2 EEE1 EE1 EEE1 AA1 EEE1 EEE1 EE1 EE1 EEE1 AAA2 EEE1 AAA2 AA1 EE1 AAA1 EEE1 AAA2 EE1 EE1 AAA1 AA2 AA1 EEE1 EE1 AAA1 AA2 EE1 AA1 AA2 AAA2 EEE1 EEE1 AAA1 EE1 EE1 EEE1 AAA2 AA2 AA1 EE1 EEE1 AA1 EE1 EEE1 AAA1 AAA2 AAA2 EE1 EEE1 AA1 AAA2 EE1 AA2 AA1 EE1 AA2 EEE1 EE1 AAA2 EEE1 AAA1 AA1 EE1 EEE1 AA1 EEE1 AA2 EE1 EEE1 AAA1 AAA2 EEE1 AA1 EEE1 EE1 EE1 AAA2 AA2 EE1 EEE1 AA2 EE1 AAA1 AA1 AA2 EEE1 EE1 AAA1 EEE1 EE1 AAA2 EE1 EEE1 AAA1 AAA2 EEE1 EEE1 AA1 EE1 EEE1 AAA2 EEE1 AA2 EE1 EE1 AAA1 AA1 EEE1 AA2 AAA2 EEE1 AA1 EE1 AAA2 EE1 AAA2 AA1 AAA1 EEE1 AA1 AA2 EE1 EEE1 AAA2 EEE1 AAA1 AAA2 EE1 AA1 EEE1 EE1 EE1 AAA1 AAA2 AA1 EEE1 AA2 AA1 EE1 AAA1 AA2 AA2 EE1 EE1 AA1 AAA2 EEE1 EEE1 EEE1 AA2 EE1 AAA1 AA1 EE1 AAA2 EEE1 AA1 EE1 EE1 EEE1 AAA2 AA1 EE1 EEE1 AA2 AA1 EE1 EEE1 EE1 AAA1 EE1 EEE1 AAA2 AAA1 AA2 AAA2 EEE1 EEE1 EE1 AA1 AA2 AA1 EEE1 AAA1 AAA2 AA2 EE1 EEE1 EE1 AAA1 AA1 AAA1 AAA2 EEE1 EE1 EEE1 AAA1 EE1 EEE1 EE1 AAA2 AA2 EE1 EEE1 AA1 AAA2 EE1 EEE1 AA2 AA2 EEE1 EE1 AAA2 AAA1 AA1 EEE1 EE1 EEE1 AAA1 AAA2 EEE1 EE1 EE1 EEE1 AAA1 AA2 AA1 AAA2 EE1 EEE1 AA1 EEE1 AAA1 AAA2 EEE1 AA1 EE1 EEE1 EE1 AA2 EE1 EEE1 AAA2 EEE1 EE1 EEE1 AAA1 AA1 AA2 EE1 AA1 EE1 AAA2 AA2 EE1 EEE1 AAA2 EE1 AAA1 EEE1 AA1 EE1 AA1 AAA2 EEE1 AA2 AAA2 AA1 EE1 AAA1 EEE1 EE1 EEE1 AAA2 EEE1 AA2 EE1 AA1 EEE1 EE1 AA1 AA2 EE1 AAA1 EE1 EEE1 AAA2 EEE1 EE1 AAA2 EEE1 AAA1 EE1 EE1 AA2 AA1 AAA1 EEE1 AAA2 EE1 EEE1 AAA2 EEE1 AA2 AA1 EEE1 AAA1 EE1 EEE1 AA1 AAA2 AA1 AAA2 AA1 EE1 AAA2 AA1 EEE1 EE1 AA2 AAA2 EEE1 AAA1 EE1 AA1 EEE1 AAA1 EE1 EEE1 AA2 AAA2 EE1 EEE1 AAA1 AA1 AAA2 EEE1 EE1 AA2 EEE1 AAA1 EEE1 AA1 AA2 EE1 AAA2 EE1 EE1 AAA1 AA2 EEE1 AA1 EEE1 AAA2 EEE1 EE1 EE1 AAA2 AA1 AAA1 EEE1 AA1 EE1 EEE1 AAA2 AAA2 EE1 AA1 AA2 AAA1 EEE1 AA2 EE1 EEE1 EEE1 EE1 AAA2 EE1 AA1 EE1 AA2 AA1 EEE1 AA1 EE1 AAA2 AAA2 EE1 AAA1 EEE1 EEE1 EE1 AA1 EE1 EEE1 AA1 AA1 EE1 AA1 AAA2 AAA2 EEE1 EE1 AA2 EE1 AAA2 EE1 AA1 EEE1 AAA1 AAA2 EEE1 AA1 AA2 EE1 EEE1 AAA2 EEE1 EE1 EE1 AA2 AA1 EE1 AAA2 AAA1 AA1 EEE1 EE1 EEE1 AA1 EE1 EEE1 AAA1 AAA2 EE1 AA2 EE1 EEE1 EE1 AA1 AAA2 EEE1 EE1 EEE1 AA1 AAA2 EE1 AA2 AA1 EE1 EEE1 AAA1 EEE1 AA1 EE1 AAA2 AA2 AA1 EEE1 AAA1 EE1 EEE1 EE1 AA2 EE1 AAA2 EEE1 AA1 EE1 AAA1 AA2 EEE1 EE1 EEE1 AAA1 AA2 AAA2 AA1 EE1 EE1 AA2 EEE1 AAA2 EE1 EEE1 EE1 AAA2 AA2 AA1 EEE1 AAA2 AAA1 EEE1 EEE1 EE1 AA1 AAA2 EEE1 EE1 AA1 AAA1 EE1 EEE1 AAA1 AAA2 EEE1 EE1 AA1 EEE1 AA2 AAA2 EE1 EEE1 AA1 EE1 EEE1 AAA2 EE1 AA2 AAA1 EEE1 EE1 AA2 EEE1 AA1 EE1 EEE1 AAA1 EE1 AAA2 EEE1 AA2 EE1 AA1 AAA1 EEE1 AAA2 AA1 AA2 EE1 AAA1 EEE1 AAA1 EE1 AA2 AAA2 EEE1 AAA2 EEE1 EEE1 AAA1 AA1 EE1 AAA2 EEE1 AA1 AAA2 AAA1 AA2 EE1 EEE1 EE1 EEE1 EE1 AA1 EEE1 AAA2 AA1 AAA2 EE1 AA1 AA2 AAA2 EEE1 EE1 AAA1 EE1 EEE1 AA2 AA1 EE1 AAA1 EEE1 EEE1 AA2 EE1 AAA1 EEE1 EE1 AAA2 AA1 AAA2 EEE1 EE1 AA1 EE1 EEE1 AAA2 AA2 EEE1 AAA1 EE1 EEE1 AA2 AAA1 AA1 AAA2 AA1 EE1 AAA2 EEE1 EE1 EEE1 EE1 EEE1 AA2 AAA1 EE1 AA1 AA2 EEE1 EE1 EE1 AAA1 AAA2 EEE1 EEE1 AA2 AAA1 AA1 EE1 AAA2 EEE1 EE1 AA1 AA2 AAA2 EE1 EEE1 EEE1 AAA1 AA1 AAA2 EEE1 EE1 AA1 AAA2 EE1 AA1 EEE1 EE1 EEE1 EE1 EEE1 AA2 EE1 AA1 EEE1 EE1 AAA2 AAA1 AA2 EE1 AA1 AAA2 EEE1 AA1 EE1 AAA2 EEE1 AAA1 EE1 AA2 AA1 EE1 AAA2 EEE1 AA1 EEE1 EE1 AAA2 AA1 AAA2 AA1 AAA2 AA1 EE1 EE1 AAA2 EEE1 EE1 AA2 EEE1 EEE1 AAA1 1 1 2 2 1 1 2 2 3 3 3 1 3 1 4 4 4 4 5 5 5 5 6 6 2 2 6 6 7 7 7 7 8 8 8 9 10 3 8 9 10 3 11 11 4 4 12 12 9 9 5 5 13 13 10 14 10 14 15 6 15 6 11 16 11 16 17 12 18 7 12 19 17 18 8 19 7 8 13 13 20 20 21 21 9 9 14 14 22 22 23 23 10 10 15 24 15 24 25 25 11 11 16 16 26 26 27 27 12 12 17 17 28 28 18 18 29 29 30 30 31 31 13 13 14 14 19 19 32 32 33 33 15 15 20 20 34 34 21 21 22 22 35 23 35 23 36 24 24 37 36 16 37 38 25 38 39 16 39 40 25 41 40 26 17 26 17 42 27 41 18 27 42 43 28 44 43 28 29 45 30 29 18 44 19 19 31 30 45 31 46 20 46 47 48 47 32 48 49 32 33 50 51 20 52 49 34 50 35 33 53 51 34 36 21 54 35 55 52 56 37 53 54 22 21 57 55 58 36 22 56 38 59 23 37 57 58 60 24 61 38 25 59 62 39 60 39 63 23 26 61 24 62 25 26 40 27 64 65 63 41 64 65 42 40 41 43 66 42 44 28 27 67 66 68 69 67 28 43 70 44 71 45 68 46 72 69 45 73 70 74 46 29 71 30 47 75 29 31 76 72 73 48 77 30 74 78 75 32 31 76 47 32 33 77 48 79 78 34 80 49 79 81 50 82 80 33 49 83 51 81 84 82 85 50 35 52 51 86 53 54 87 55 52 56 53 54 88 83 89 36 57 84 85 90 91 55 86 92 58 37 93 87 34 88 89 94 35 56 59 95 38 90 36 57 60 61 96 62 58 91 97 39 98 92 59 99 63 60 40 93 100 94 64 101 61 37 95 38 65 96 66 102 103 41 67 104 62 105 97 63 106 42 98 64 99 68 43 107 69 100 101 70 108 39 40 102 65 109 41 71 110 103 66 72 111 67 44 112 113 68 104 105 45 114 106 115 116 42 73 46 69 107 74 108 117 70 109 75 47 43 118 110 48 71 44 119 111 120 112 72 113 76 45 114 49 121 122 115 123 46 47 116 124 77 117 50 73 118 74 125 119 48 78 126 79 120 51 121 75 80 127 76 81 128 49 129 122 82 77 123 130 78 83 52 131 79 132 84 124 85 80 133 125 86 126 134 81 127 135 87 82 53 50 136 54 128 83 137 129 88 138 51 130 139 84 89 131 132 140 85 55 141 90 133 86 91 134 142 52 143 135 56 87 92 144 53 136 145 93 137 146 147 138 57 94 54 58 148 88 149 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1.24 1 1 1 1 1 1 1 S S D:xz S S S D:x2-y2 -24.020 -24.020 -4.498 -24.020 -24.020 -24.020 -4.498 2.00 2.00 0.80 2.00 2.00 2.00 0.80 12 4 69 11 18 13 69 O O W O O O W -22.745 2.00 45 EE1:1 34.95 23.71 16.93 13.36 8.10 1 1 1 1 1 S S S S S -24.020 -24.020 -24.020 -24.020 -24.020 2.00 2.00 2.00 2.00 2.00 16 21 23 11 13 O O O O O -22.745 2.00 45 EE1:2 34.95 23.71 16.93 13.36 8.10 1 1 1 1 1 S S S S S -24.020 -24.020 -24.020 -24.020 -24.020 2.00 2.00 2.00 2.00 2.00 11 22 13 16 23 O O O O O -14.561 2.00 30 AA1 32.28 17.92 14.28 11.03 7.21 3.74 1.92 1.72 1.07 1 1 1 2 3 1 1 1 1 P:x P:z S S S S P:z D:xy D:x2-y2 -9.089 -9.089 -24.020 -13.975 3.091 -24.020 -9.089 -4.498 -4.498 1.33 1.33 2.00 2.00 0.00 2.00 1.33 0.80 0.80 3 18 3 1 1 18 3 65 69 O O O P P O O W W -14.471 2.00 29 AAA2 32.10 19.23 14.43 10.02 7.69 3.77 1.62 1.27 1.25 1.08 1 1 1 2 3 1 1 1 1 2 P:x P:z S S S S D:xy D:x2-y2 P:z P:x -9.089 -9.089 -24.020 -13.975 3.091 -24.020 -4.498 -4.498 -9.089 9.585 1.33 1.33 2.00 2.00 0.00 2.00 0.80 0.80 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0.80 0.00 16 23 66 13 21 11 16 66 69 11 71 71 71 66 71 11 16 66 69 65 66 71 O O W O O O O W W O W W W W W O O W W W W W -12.795 2.00 44 EEE1:2 13.21 12.46 11.85 10.01 9.79 8.92 4.97 4.18 3.61 3.04 1.77 -1.60 1.58 1.53 1.52 1.38 1.33 -1.32 1.23 1.05 1.03 1.02 1 1 1 1 1 1 1 2 1 1 3 2 1 3 1 1 1 2 1 1 1 2 P:z P:z D:z2 P:z P:x P:z P:x D:z2 D:xz P:x S S D:x2-y2 S D:xz P:x P:x S D:x2-y2 D:z2 D:xz D:xz -9.089 -9.089 -4.498 -9.089 -9.089 -9.089 -9.089 4.055 -4.498 -9.089 1.231 -5.688 -4.498 1.231 -4.498 -9.089 -9.089 -5.688 -4.498 -4.498 -4.498 4.055 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.00 0.80 1.33 0.00 2.00 0.80 0.00 0.80 1.33 1.33 2.00 0.80 0.80 0.80 0.00 11 13 65 23 22 16 11 65 71 16 69 69 69 65 69 16 11 65 71 66 65 69 O O W O O O O W W O W W W W W O O W W W W W -12.784 2.00 19 AA2 36.50 27.17 17.92 4.62 4.14 2.07 1.91 1.89 1.69 1 1 1 1 2 1 3 1 2 P:x P:x D:xy D:z2 D:xy D:yz S D:xz D:z2 -9.089 -9.089 -4.498 -4.498 4.055 -4.498 1.231 -4.498 4.055 1.33 1.33 0.80 0.80 0.00 0.80 0.00 0.80 0.00 5 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5 21 7 11 12 17 3 5 22 6 6 12 4 3 15 16 15 O O O O O O O O O O O O O O O O O O O O O O O O O -7.603 2.00 69 EE1:2 16.82 12.98 6.65 5.05 4.72 4.64 4.29 4.18 3.68 3.08 2.93 2.88 2.85 2.60 2.54 2.43 1.50 1.46 1.36 1.30 1.28 1.23 1.15 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 P:x P:x P:x P:z P:x P:x P:x P:z P:x P:z P:y P:x P:z P:y P:x P:z P:y P:x P:x P:x P:z P:z P:x P:x P:x -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 22 23 13 11 6 11 6 16 5 22 3 16 17 12 7 5 21 4 4 17 6 7 15 11 15 O O O O O O O O O O O O O O O O O O O O O O O O O -7.582 2.00 67 EEE1:1 21.29 10.39 10.16 9.01 7.64 6.07 5.10 4.24 3.86 3.46 3.06 2.15 1.67 1.53 1.47 1.44 1.08 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:z P:y P:x P:y P:x P:z P:y 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1.33 3 4 11 12 4 4 11 11 O O O O O O O O -7.490 2.00 43 AAA2 37.83 13.03 12.17 8.17 5.98 4.96 3.98 3.40 3.01 2.00 1.54 -1.01 1 1 1 1 1 1 1 1 1 1 1 2 P:z P:z P:z P:x P:z P:x P:x D:z2 P:z P:y P:x P:z -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 10.422 -9.089 -9.089 -9.089 9.585 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.33 1.33 1.33 0.00 3 21 18 21 5 12 11 1 15 4 4 18 O O O O O O O P O O O O -7.467 2.00 70 EE1:1 21.14 17.46 9.66 9.55 4.57 3.72 3.61 3.28 2.90 2.45 2.33 2.33 2.29 2.26 2.08 1.48 1.34 1.16 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:y P:y P:x P:x P:z P:x P:x P:x P:z P:z P:z P:z D:x2-y2 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 10.422 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 13 11 7 21 3 6 5 15 16 23 11 5 12 18 12 4 5 6 1 O O O O O O O O O O O O O O O O O O P -7.467 2.00 70 EE1:2 21.14 17.46 9.66 9.55 4.57 3.72 3.61 3.28 2.90 2.45 2.33 2.33 2.29 2.26 2.08 1.48 1.34 1.16 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:x P:x P:x P:x P:x P:x P:x P:z P:x P:x P:y P:z P:z P:z P:z D:xy -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 10.422 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 23 16 3 22 7 4 5 15 11 13 16 5 17 18 17 6 5 4 1 O O O O O O O O O O O O O O O O O O P -7.449 2.00 44 AAA2 26.07 21.31 9.35 8.66 8.21 7.04 5.85 3.90 3.23 1.56 1.43 1 1 1 1 1 1 1 1 1 2 1 P:z P:y P:z P:x P:z P:x P:x P:z P:x P:z P:x -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -0.500 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.33 5 4 11 15 15 4 5 13 12 65 11 O O O O O O O O O W O -7.389 2.00 71 EE1:1 18.24 13.35 10.15 7.45 7.17 6.97 6.49 6.21 5.32 4.68 3.73 2.48 1.51 1.14 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:x P:x P:z P:x P:z P:x P:z P:x P:z P:x 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1.33 1.33 1.33 1.33 1.33 12 5 12 21 4 13 11 4 21 11 11 15 18 O O O O O O O O O O O O O -7.374 2.00 68 EEE1:1 13.03 12.99 11.85 11.36 8.49 8.40 8.34 3.46 3.02 2.98 2.03 2.00 1.82 1.77 1.69 1.26 1.04 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 P:y P:y P:z P:z P:y P:x P:x P:z P:z P:y P:z P:z -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 5 5 4 16 6 3 4 16 17 18 7 17 4 22 11 6 5 O O O O O O O O O O O O O O O O O -7.374 2.00 68 EEE1:2 13.03 12.99 11.85 11.36 8.49 8.40 8.34 3.46 3.02 2.98 2.03 2.00 1.82 1.77 1.69 1.26 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:z P:z P:x P:x P:x P:z P:z P:x P:z P:z -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 5 5 6 11 4 7 6 11 12 18 3 12 6 21 16 4 5 O O O O O O O O O O O O O O O O O -7.332 2.00 46 AA1 31.08 12.24 11.60 8.89 8.45 4.74 4.69 3.46 2.66 2.46 2.40 1.81 1.42 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:x P:x P:x P:x P:z P:z P:z P:x P:y P:z P:z -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 4 21 15 5 4 12 13 12 4 15 11 11 3 11 O O O O O O O O O O O O O O -7.298 2.00 72 EE1:1 23.82 15.23 14.14 9.00 7.79 3.47 2.68 2.65 2.59 2.32 2.24 1.71 1.68 1.61 1.27 1.14 1.10 1.09 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:x P:z P:z P:x P:x P:y P:x P:y P:y D:xz P:y P:y -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -4.498 -9.089 -9.089 1.33 1.33 1.33 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 15 5 21 16 23 11 13 6 3 11 17 16 22 11 23 66 5 4 O O O O O O O O O O O O O O O W O O -7.298 2.00 72 EE1:2 23.82 15.23 14.14 9.00 7.79 3.47 2.68 2.65 2.59 2.32 2.24 1.71 1.68 1.61 1.27 1.14 1.10 1.09 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:x P:z P:z P:x P:y P:x P:y P:x P:x D:xz P:x P:x -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -4.498 -9.089 -9.089 1.33 1.33 1.33 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 15 5 22 11 13 16 23 4 7 16 12 11 21 16 13 65 5 6 O O O O O O O O O O O O O O O W O O -7.287 2.00 69 EEE1:1 17.07 14.40 10.82 10.43 9.43 7.66 5.80 5.43 3.42 3.41 2.72 2.19 1.53 1.23 1.12 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:x P:x P:z P:y P:y P:z P:y P:z P:x P:x -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 16 4 12 11 6 17 5 17 4 5 16 15 11 16 15 O O O O O O O O O O O O O O O -7.287 2.00 69 EEE1:2 17.07 14.40 10.82 10.43 9.43 7.66 5.80 5.43 3.42 3.41 2.72 2.19 1.53 1.23 1.12 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:x P:z P:x P:x P:z P:x P:z P:x P:x -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 11 6 17 16 4 12 5 12 6 5 11 15 16 11 15 O O O O O O O O O O O O O O O -7.285 2.00 45 AAA2 20.41 17.49 10.75 7.21 6.82 6.51 5.37 5.29 3.93 3.56 3.02 2.50 2.40 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:z P:z P:x P:x P:x P:z P:y P:z P:x P:z P:z -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 4 5 11 3 4 11 4 12 5 11 12 15 15 18 O O O O O O O O O O O O O O -7.216 2.00 73 EE1:1 12.28 12.25 10.03 7.34 5.79 5.73 5.71 4.33 3.68 3.54 3.24 3.15 3.00 2.70 2.64 2.37 2.13 1.96 1.63 1.44 1.30 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:x P:x P:x P:x P:z P:y P:z P:x P:x P:y P:y P:z P:z P:x P:x P:y -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 4 6 15 13 16 16 4 17 21 3 23 5 15 23 13 5 15 4 18 12 6 O O O O O O O O O O O O O O O O O O O O O -7.216 2.00 73 EE1:2 12.28 12.25 10.03 7.34 5.79 5.73 5.71 4.33 3.68 3.54 3.24 3.15 3.00 2.70 2.64 2.37 2.13 1.96 1.63 1.44 1.30 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:x P:x P:x P:y P:x P:z P:x P:z P:x P:x P:x P:x P:z P:z P:y P:x P:x -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 6 4 15 23 11 11 6 12 22 7 13 5 15 13 23 5 15 6 18 17 4 O O O O O O O O O O O O O O O O O O O O O -7.211 2.00 70 EEE1:1 19.45 13.27 12.90 7.87 5.95 5.71 5.05 4.47 4.18 3.68 2.55 2.44 2.36 2.22 1.99 1.29 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:y P:z P:y P:z P:y P:x P:z P:z P:y P:x P:z P:y P:z P:y -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 11 12 6 18 16 5 11 16 5 22 17 4 4 5 3 15 21 O O O O O O O O O O O O O O O O O -7.211 2.00 70 EEE1:2 19.45 13.27 12.90 7.87 5.95 5.71 5.05 4.47 4.18 3.68 2.55 2.44 2.36 2.22 1.99 1.29 1.02 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:x P:z P:x P:x P:z P:z P:x P:x P:z P:x P:z P:x -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 16 17 4 18 11 5 16 11 5 21 12 6 6 5 7 15 22 O O O O O O O O O O O O O O O O O -7.176 2.00 74 EE1:1 15.08 12.75 11.73 9.54 9.53 7.29 4.75 4.52 2.99 2.96 2.94 2.88 2.73 2.72 1.56 1.26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:y P:z P:y P:x P:x P:z P:z P:x P:x P:y P:x P:x P:z -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 17 18 4 16 21 5 23 16 3 16 6 7 4 11 21 15 O O O O O O O O O O O O O O O O -7.176 2.00 74 EE1:2 15.08 12.75 11.73 9.54 9.53 7.29 4.75 4.52 2.99 2.96 2.94 2.88 2.73 2.72 1.56 1.26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:x P:z P:x P:x P:x P:z P:z P:x P:y P:x P:x P:x P:z -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 12 18 6 11 22 5 13 11 7 11 4 3 6 16 22 15 O O O O O O O O O O O O O O O O -7.129 2.00 46 AAA2 25.41 22.36 12.88 11.63 11.25 3.93 2.31 2.24 2.14 1.75 1.69 1.26 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:z P:z P:y P:z P:z P:x P:z P:x P:y P:x -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 11 21 12 5 12 11 4 11 15 13 4 4 21 O O O O O O O O O O O O O -7.105 2.00 29 AA2 21.70 16.06 13.42 12.87 11.58 10.64 4.89 3.77 2.49 1.39 1.15 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:x P:y P:z P:x P:x P:y P:y P:x -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 11 4 3 11 12 11 4 13 13 4 15 O O O O O O O O O O O -7.103 2.00 71 EEE1:1 27.45 15.92 14.66 11.43 5.60 5.22 4.07 3.55 3.27 2.32 1.43 1.19 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:z P:y P:z P:y P:x P:y P:z P:y P:x P:z -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 11 22 5 15 12 16 15 16 21 23 16 6 6 O O O O O O O O O O O O O -7.103 2.00 71 EEE1:2 27.45 15.92 14.66 11.43 5.60 5.22 4.07 3.55 3.27 2.32 1.43 1.19 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:z P:x P:z P:x P:x P:x P:z P:x P:x P:z -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 16 21 5 15 17 11 15 11 22 13 11 4 4 O O O O O O O O O O O O O -7.073 2.00 30 AA2 27.93 22.87 21.22 12.44 5.35 4.96 2.60 2.24 -1.14 1 1 1 1 1 1 1 1 2 P:y P:x P:y P:z P:x P:x P:y P:y P:x -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 9.585 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 11 11 13 4 15 5 21 12 5 O O O O O O O O O -7.055 2.00 47 AA1 35.68 24.00 9.68 7.38 4.29 4.23 3.54 3.18 2.10 2.02 1.04 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:y P:x P:z P:x P:z P:z P:z P:x -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 4 13 11 13 4 3 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P:x P:x P:x P:z P:x P:x P:x P:x P:z P:z P:z -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 21 21 11 16 16 15 11 15 15 4 5 16 11 O O O O O O O O O O O O O -6.787 2.00 73 EEE1:1 57.40 13.68 4.82 4.42 4.16 3.78 3.01 2.09 1.54 1.36 -1.20 1 1 1 1 1 1 1 1 1 1 2 P:z P:y P:x P:z P:x P:z P:x P:y P:x P:y P:z -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 9.585 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 7 18 7 22 11 11 17 15 15 3 7 O O O O O O O O O O O -6.787 2.00 73 EEE1:2 57.40 13.68 4.82 4.42 4.16 3.78 3.01 2.09 1.54 1.36 -1.20 1 1 1 1 1 1 1 1 1 1 2 P:z P:x P:x P:z P:x P:z P:x P:x P:x P:x P:z -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 9.585 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 3 18 3 21 16 16 12 15 15 7 3 O O O O O O O O O O O -6.762 2.00 48 AA1 35.69 20.48 19.37 5.84 5.16 4.60 2.75 1.62 1.22 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:x P:y P:z P:x P:x P:z -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 13 5 15 11 11 21 13 21 11 O O O O O O O O O -6.700 2.00 77 EE1:1 19.68 16.91 13.50 12.97 9.88 9.06 3.62 3.27 2.13 1.98 1.56 1.26 1.22 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:z P:z P:x P:x P:y P:x P:x P:y P:z P:z P:y -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 15 16 13 5 21 21 11 11 13 23 15 11 4 16 O O O O O O O O O O O O O O -6.700 2.00 77 EE1:2 19.68 16.91 13.50 12.97 9.88 9.06 3.62 3.27 2.13 1.98 1.56 1.26 1.22 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:z P:z P:x P:x P:x P:x P:x P:x P:z P:z P:x -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 15 11 23 5 22 22 16 16 23 13 15 16 6 11 O O O 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2.67 2.12 1.64 1.34 1.33 1.12 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 D:xz D:x2-y2 P:z D:xz D:z2 P:x P:x P:z D:z2 P:y P:z P:z D:xy P:x D:xz P:z D:yz -4.498 -4.498 -9.089 -4.498 -4.498 -9.089 -9.089 -9.089 -4.498 -9.089 -9.089 -9.089 -4.498 -9.089 4.055 -9.089 -4.498 0.80 0.80 1.33 0.80 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.00 1.33 0.80 66 71 15 71 71 16 22 5 66 11 22 11 66 11 66 16 66 W W O W W O O O W O O O W O W O W -3.285 0.00 75 EEE1:2 24.53 17.90 10.39 6.75 6.21 5.65 5.64 3.19 2.83 2.67 2.12 1.64 1.34 1.33 1.12 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 D:xz D:x2-y2 P:z D:xz D:z2 P:x P:x P:z D:z2 P:x P:z P:z D:x2-y2 P:x D:xz P:z D:xz -4.498 -4.498 -9.089 -4.498 -4.498 -9.089 -9.089 -9.089 -4.498 -9.089 -9.089 -9.089 -4.498 -9.089 4.055 -9.089 -4.498 0.80 0.80 1.33 0.80 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.00 1.33 0.80 65 69 15 69 69 11 21 5 65 16 21 16 65 16 65 11 65 W W O W W O O O W O O O W O W O W -2.990 0.00 32 AA2 26.95 24.50 11.08 7.07 5.56 4.74 4.60 3.70 3.08 1.48 1.16 1 1 1 1 1 1 1 1 1 1 1 D:yz D:x2-y2 P:y P:y P:y D:xy D:xz P:x P:x P:x P:z -4.498 -4.498 -9.089 -9.089 -9.089 -4.498 -4.498 -9.089 -9.089 -9.089 -9.089 0.80 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 65 65 13 11 4 65 65 13 4 11 11 W W O O O W W O O O O -2.937 0.00 31 AAA1 22.18 18.48 14.26 14.17 11.38 7.52 3.01 2.06 1.14 1.03 1.02 1 1 1 1 1 1 1 1 1 2 1 D:xz P:z D:xy D:yz P:y D:yz D:z2 P:z P:z D:xz D:xy -4.498 -9.089 -4.498 -4.498 -9.089 -4.498 -4.498 -9.089 -9.089 4.055 -4.498 0.80 1.33 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.00 0.80 65 4 69 65 12 69 65 11 13 65 65 W O W W O W W O O W W -2.932 0.00 76 EEE1:1 22.92 12.45 12.01 6.39 5.84 5.60 4.28 3.55 3.04 2.85 2.74 2.18 1.67 1.48 1.23 1.16 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:yz P:z D:z2 D:xz P:z D:yz P:x P:z D:xz D:xy D:x2-y2 P:y D:x2-y2 D:yz P:z D:z2 P:z P:z -4.498 -9.089 -4.498 -4.498 -9.089 -4.498 -9.089 -9.089 -4.498 -4.498 -4.498 -9.089 -4.498 -4.498 -9.089 -4.498 -9.089 -9.089 0.80 1.33 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1.73 1.63 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 2 2 2 D:x2-y2 D:yz P:x D:xz D:z2 D:xz P:z P:z P:z P:y P:y D:x2-y2 D:xz D:z2 -4.498 -4.498 -9.089 -4.498 -4.498 -4.498 -9.089 -9.089 -9.089 -9.089 -9.089 4.055 4.055 4.055 0.80 0.80 1.33 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 0.00 0.00 0.00 69 65 21 65 69 69 15 21 5 11 13 69 65 69 W W O W W W O O O O O W W W -2.469 0.00 79 EEE1:1 34.31 12.60 9.35 7.29 5.22 3.84 3.79 3.54 3.08 2.36 1.61 1.53 1.24 1.18 1.13 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 D:x2-y2 D:xy P:y P:x P:x D:x2-y2 P:y D:xz P:y D:x2-y2 P:z D:x2-y2 D:xy P:x D:yz -4.498 -4.498 -9.089 -9.089 -9.089 -4.498 -9.089 -4.498 -9.089 4.055 -9.089 -4.498 -4.498 -9.089 -4.498 0.80 0.80 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.00 1.33 0.80 0.80 1.33 0.80 65 66 4 6 4 66 15 66 5 65 15 71 65 16 66 W W O O O W O W O W O W W O W -2.469 0.00 79 EEE1:2 34.31 12.60 9.35 7.29 5.22 3.84 3.79 3.54 3.08 2.36 1.61 1.53 1.24 1.18 1.13 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 D:x2-y2 D:x2-y2 P:x P:x P:x D:x2-y2 P:x D:xz P:x D:x2-y2 P:z 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1.18 1.18 1.14 1.06 1.05 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 P:x D:xz D:x2-y2 D:xz D:z2 D:x2-y2 P:x P:x D:x2-y2 P:x D:z2 P:z P:x P:x P:x P:x P:x D:yz P:z P:x -4.498 -9.089 -4.498 -4.498 -4.498 -4.498 -4.498 -9.089 -9.089 4.055 -9.089 -4.498 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -4.498 -9.089 -9.089 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 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 65 4 65 66 66 71 65 6 13 65 15 66 15 5 17 23 15 16 69 17 11 W O W W W W W O O W O W O O O O O O W O O -2.307 0.00 50 AA1 16.79 15.45 12.70 10.83 5.79 5.24 5.04 4.31 3.89 2.43 2.32 1.79 1.36 1.18 1 1 1 1 1 1 1 1 1 1 1 1 1 2 D:z2 D:xz P:z D:yz P:x D:z2 P:x D:xy D:x2-y2 P:z P:z P:x P:y D:xz -4.498 -4.498 -9.089 -4.498 -9.089 -4.498 -9.089 -4.498 -4.498 -9.089 -9.089 -9.089 -9.089 4.055 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.00 69 65 4 65 12 65 13 65 69 12 21 21 13 65 W W O W O W O W W O O O O W -2.239 0.00 82 EE1:1 18.85 10.06 9.24 7.30 7.17 6.86 6.13 4.85 3.62 2.12 1.76 1.72 1.63 1.50 1.42 1.40 1.31 1.18 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 D:yz D:xz P:z D:z2 D:x2-y2 D:z2 P:x P:z P:y D:z2 P:x P:x P:z D:yz D:xz D:yz D:xz P:z D:x2-y2 -4.498 -4.498 -9.089 -4.498 -4.498 -4.498 -9.089 -9.089 -9.089 -4.498 -9.089 -9.089 -9.089 4.055 -4.498 -4.498 4.055 -9.089 -4.498 0.80 0.80 1.33 0.80 0.80 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.00 0.80 0.80 0.00 1.33 0.80 66 71 6 69 71 66 17 21 23 65 13 12 4 66 65 65 71 12 66 W W O W W W O O O W O O O W W W W O W -2.239 0.00 82 EE1:2 18.85 10.06 9.24 7.30 7.17 6.86 6.13 4.85 3.62 2.12 1.76 1.72 1.63 1.50 1.42 1.40 1.31 1.18 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 D:xz D:yz P:z D:z2 D:xy D:z2 P:y P:z P:x D:z2 P:x P:x P:z D:xz D:xz D:xz D:yz P:z D:x2-y2 -4.498 -4.498 -9.089 -4.498 -4.498 -4.498 -9.089 -9.089 -9.089 -4.498 -9.089 -9.089 -9.089 4.055 -4.498 -4.498 4.055 -9.089 -4.498 0.80 0.80 1.33 0.80 0.80 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.00 0.80 0.80 0.00 1.33 0.80 65 69 4 71 69 65 12 22 13 66 23 17 6 65 66 66 69 17 65 W W O W W W O O O W O O O W W W W O W -2.069 0.00 80 EEE1:1 21.55 14.17 7.20 5.87 5.71 5.31 4.32 4.05 4.00 3.98 3.82 3.18 2.00 1.99 1.00 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 D:z2 D:yz D:xy P:y D:yz P:z P:y D:x2-y2 P:x P:z D:xz P:x D:z2 P:z D:yz -4.498 -4.498 -4.498 -9.089 -4.498 -9.089 -9.089 -4.498 -9.089 -9.089 -4.498 -9.089 4.055 -9.089 4.055 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.00 1.33 0.00 71 66 69 16 69 17 12 71 17 6 65 11 71 16 66 W W W O W O O W O O W O W O W -2.069 0.00 80 EEE1:2 21.55 14.17 7.20 5.87 5.71 5.31 4.32 4.05 4.00 3.98 3.82 3.18 2.00 1.99 1.00 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 D:z2 D:xz D:x2-y2 P:x D:xz P:z P:x D:x2-y2 P:x P:z D:xz P:x D:z2 P:z D:xz -4.498 -4.498 -4.498 -9.089 -4.498 -9.089 -9.089 -4.498 -9.089 -9.089 -4.498 -9.089 4.055 -9.089 4.055 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.00 1.33 0.00 69 65 71 11 71 12 17 69 12 4 66 16 69 11 65 W W W O W O O W O O W O W O W -2.052 0.00 33 AAA1 19.62 18.48 13.34 11.09 9.82 8.00 5.25 3.65 2.39 1.16 1 1 1 1 1 1 1 2 1 1 D:xy D:yz P:y D:xz P:x D:yz P:z D:xy P:z D:x2-y2 -4.498 -4.498 -9.089 -4.498 -9.089 -4.498 -9.089 4.055 -9.089 -4.498 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.00 1.33 0.80 69 69 12 65 11 65 4 69 11 65 W W O W O W O W O W -1.945 0.00 49 AAA2 35.20 13.01 8.02 5.52 4.22 4.20 3.01 2.84 2.64 2.07 2.06 1.86 1.68 1.58 1.41 1.19 1.19 1.09 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 D:x2-y2 P:x D:yz D:xz D:xz P:x D:x2-y2 P:y P:z D:xy P:z P:x D:x2-y2 P:z D:z2 D:yz P:y P:z -4.498 -9.089 -4.498 -4.498 -4.498 -9.089 4.055 -9.089 -9.089 -4.498 -9.089 -9.089 -4.498 -9.089 -4.498 4.055 -0.500 -9.089 0.80 1.33 0.80 0.80 0.80 1.33 0.00 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 0.00 0.00 1.33 69 21 65 69 65 11 69 11 15 65 12 4 65 11 65 65 65 5 W O W W W O W O O W O O W O W W W O -1.940 0.00 83 EE1:1 26.81 16.30 7.97 5.62 5.62 5.12 4.94 4.13 4.09 3.22 2.20 1.23 1.19 1 1 1 1 1 1 1 1 1 1 2 1 1 D:yz D:xz D:x2-y2 P:z D:xz P:x P:y P:z P:x P:y 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1.33 1.33 0.80 0.80 0.00 0.00 66 65 5 6 15 4 6 66 66 65 66 W W O O O O O W W W W -1.527 0.00 82 EEE1:1 16.34 10.90 9.45 8.48 7.01 5.74 4.62 4.04 2.96 2.35 2.31 2.28 2.26 2.19 1.85 1.39 1.29 1.22 1.20 1.04 1.03 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 D:yz D:xy D:xy D:z2 P:y P:z D:xz P:x P:x D:yz D:x2-y2 P:x D:x2-y2 P:y P:z P:y P:y D:xy P:x P:x P:x -4.498 -4.498 -4.498 -4.498 -9.089 -9.089 -4.498 -9.089 -9.089 4.055 -4.498 -9.089 -4.498 -9.089 -9.089 -9.089 -9.089 4.055 -9.089 -9.089 -9.089 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 0.00 0.80 1.33 0.80 1.33 1.33 1.33 1.33 0.00 1.33 1.33 1.33 69 66 69 71 12 22 65 11 6 69 71 5 65 16 17 11 15 66 17 15 22 W W W W O O W O O W W O W O O O O W O O O -1.527 0.00 82 EEE1:2 16.34 10.90 9.45 8.48 7.01 5.74 4.62 4.04 2.96 2.35 2.31 2.28 2.26 2.19 1.85 1.39 1.29 1.22 1.20 1.04 1.03 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 D:xz D:x2-y2 D:x2-y2 D:z2 P:x P:z D:xz P:x P:x D:xz D:x2-y2 P:x D:x2-y2 P:x P:z P:x P:x D:x2-y2 P:x P:x P:x -4.498 -4.498 -4.498 -4.498 -9.089 -9.089 -4.498 -9.089 -9.089 4.055 -4.498 -9.089 -4.498 -9.089 -9.089 -9.089 -9.089 4.055 -9.089 -9.089 -9.089 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 0.00 0.80 1.33 0.80 1.33 1.33 1.33 1.33 0.00 1.33 1.33 1.33 71 65 71 69 17 21 66 16 4 71 69 5 66 11 12 16 15 65 12 15 21 W W W W O O W O O W W O W O O O O W O O O -1.497 0.00 85 EE1:1 20.17 7.90 7.77 6.43 6.17 5.71 3.24 3.06 2.98 2.62 2.62 2.54 2.51 2.43 1.92 1.80 1.76 1.35 1.35 1.17 1.13 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 D:xz D:z2 P:z D:yz D:z2 D:yz P:y D:x2-y2 P:x P:y P:x P:y D:xz P:y P:z P:z P:z D:z2 D:xz D:xz P:x -4.498 -4.498 -9.089 -4.498 -4.498 -4.498 -9.089 -4.498 -9.089 -9.089 -9.089 -9.089 4.055 -9.089 -9.089 -9.089 -9.089 -4.498 -4.498 -4.498 -9.089 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 0.00 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 65 69 4 66 65 65 13 71 13 11 11 16 65 23 11 12 6 66 71 66 17 W W O W W W O W O O O O W O O O O W W W O -1.497 0.00 85 EE1:2 20.17 7.90 7.77 6.43 6.17 5.71 3.24 3.06 2.98 2.62 2.62 2.54 2.51 2.43 1.92 1.80 1.76 1.35 1.35 1.17 1.13 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 D:xz D:z2 P:z D:xz D:z2 D:xz P:x D:xy P:x P:x P:x P:x D:xz P:x P:z P:z P:z D:z2 D:yz D:xz P:y -4.498 -4.498 -9.089 -4.498 -4.498 -4.498 -9.089 -4.498 -9.089 -9.089 -9.089 -9.089 4.055 -9.089 -9.089 -9.089 -9.089 -4.498 -4.498 -4.498 -9.089 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 0.00 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 66 71 6 65 66 66 23 69 23 16 16 11 66 13 16 17 4 65 69 65 12 W W O W W W O W O O O O W O O O O W W W O -1.478 0.00 50 AAA2 42.42 9.37 8.84 6.07 5.98 5.18 4.40 3.27 3.04 1.96 1.02 1 1 1 1 1 1 2 1 1 1 1 D:z2 P:z D:xz P:z P:y P:x D:z2 P:x D:x2-y2 P:z D:xz -4.498 -9.089 -4.498 -9.089 -9.089 -9.089 4.055 -9.089 -4.498 -9.089 -4.498 0.80 1.33 0.80 1.33 1.33 1.33 0.00 1.33 0.80 1.33 0.80 69 21 65 12 11 12 69 11 69 11 69 W O W O O O W O W O W -1.464 0.00 35 AA2 18.71 14.69 9.60 8.62 7.21 7.04 6.86 6.33 3.93 3.01 2.74 1.96 1.92 1.81 1.62 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 D:xz D:yz P:z P:x D:z2 D:xy P:x D:yz P:y D:xy D:xz D:yz P:y P:z D:x2-y2 -4.498 -4.498 -9.089 -9.089 -4.498 -4.498 -9.089 -4.498 -9.089 4.055 4.055 4.055 -9.089 -9.089 -4.498 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 1.33 0.00 0.00 0.00 1.33 1.33 0.80 65 65 4 11 65 69 13 69 12 69 65 65 13 11 65 W W O O W W O W O W W W O O W -1.432 0.00 52 AA1 15.41 14.42 9.19 9.17 6.20 5.34 4.52 3.45 3.23 3.08 2.39 2.09 2.07 1.95 1.76 1.54 1.41 1.40 1.38 1.16 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 D:x2-y2 D:yz D:xy D:x2-y2 D:z2 P:x P:z P:x P:x P:x P:x P:z P:z D:z2 P:z D:yz P:z D:x2-y2 P:y D:xy P:z -4.498 -4.498 -4.498 -4.498 -4.498 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -4.498 -9.089 4.055 -9.089 4.055 -9.089 4.055 -5.506 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.00 1.33 0.00 1.33 0.00 1.00 69 65 65 65 69 11 12 21 15 5 13 15 5 65 4 65 21 69 4 65 1 W W W W W O O O O O O O O W O W O W O W P -1.426 0.00 51 AAA2 30.92 20.25 8.15 7.80 7.37 3.24 2.94 2.79 2.48 1.98 1.79 1.20 1.06 1 1 1 1 1 1 2 1 1 1 2 1 1 D:x2-y2 D:xy P:x P:x P:x P:y D:x2-y2 D:x2-y2 P:z D:z2 D:xy S D:yz -4.498 -4.498 -9.089 -9.089 -9.089 -9.089 4.055 -4.498 -9.089 -4.498 4.055 -24.020 -4.498 0.80 0.80 1.33 1.33 1.33 1.33 0.00 0.80 1.33 0.80 0.00 2.00 0.80 65 65 4 15 5 4 65 69 5 65 65 5 65 W W O O O O W W O W W O W -1.224 0.00 86 EE1:1 18.46 15.46 8.04 6.38 5.61 4.89 4.48 4.12 3.90 3.75 2.43 2.18 1.64 1.62 1.44 1.24 1.24 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 D:yz D:xz P:y D:z2 D:x2-y2 P:x P:y P:z D:yz P:z D:xz D:yz D:xz P:y P:z P:x D:z2 D:x2-y2 P:z -4.498 -4.498 -9.089 -4.498 -4.498 -9.089 -9.089 -9.089 -4.498 -9.089 -4.498 4.055 4.055 -9.089 -9.089 -9.089 -4.498 -4.498 -9.089 0.80 0.80 1.33 0.80 0.80 1.33 1.33 1.33 0.80 1.33 0.80 0.00 0.00 1.33 1.33 1.33 0.80 0.80 1.33 66 71 16 69 71 17 23 21 65 6 65 66 71 11 12 11 66 69 4 W W O W W O O O W O W W W O O O W W O -1.224 0.00 86 EE1:2 18.46 15.46 8.04 6.38 5.61 4.89 4.48 4.12 3.90 3.75 2.43 2.18 1.64 1.62 1.44 1.24 1.24 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 D:xz D:yz P:x D:z2 D:xy P:y P:x P:z D:xz P:z D:xz D:xz D:yz P:x P:z P:x D:z2 D:x2-y2 P:z -4.498 -4.498 -9.089 -4.498 -4.498 -9.089 -9.089 -9.089 -4.498 -9.089 -4.498 4.055 4.055 -9.089 -9.089 -9.089 -4.498 -4.498 -9.089 0.80 0.80 1.33 0.80 0.80 1.33 1.33 1.33 0.80 1.33 0.80 0.00 0.00 1.33 1.33 1.33 0.80 0.80 1.33 65 69 11 71 69 12 13 22 66 4 66 65 69 16 17 16 65 71 6 W W O W W O O O W O W W W O O O W W O -1.118 0.00 53 AA1 21.86 17.02 10.34 7.34 5.29 4.32 4.15 2.85 2.73 2.67 2.46 2.14 1.92 1.86 1.81 1.62 1.50 1.21 1.02 1.01 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 D:z2 D:xz D:x2-y2 P:y P:z D:z2 P:y D:z2 P:z D:xz P:z P:z P:z P:x P:x D:xz P:x P:x D:x2-y2 D:yz -4.498 -4.498 -4.498 -9.089 -9.089 -4.498 -9.089 4.055 -9.089 4.055 -9.089 -9.089 -9.089 -9.089 -9.089 -4.498 -9.089 -9.089 4.055 -4.498 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.00 1.33 0.00 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.00 0.80 69 65 65 11 21 65 13 69 11 65 5 12 4 15 12 69 5 11 65 65 W W W O O W O W O W O O O O O W O O W W -0.431 0.00 54 AA1 24.09 22.55 10.70 5.00 4.30 3.67 3.13 2.77 2.43 2.42 2.01 1.45 1.29 1.22 -1.21 1.21 1.08 1.01 1 1 3 2 1 1 2 1 2 1 1 2 1 1 2 1 1 1 D:z2 D:xz S S P:x P:x S P:z P:z D:x2-y2 P:x P:x D:z2 P:x S S S S -4.498 -4.498 1.231 -5.688 -9.089 -9.089 -13.975 -9.089 -0.500 -4.498 -9.089 -0.500 -4.498 -9.089 24.654 -24.020 -24.020 -24.020 0.80 0.80 0.00 2.00 1.33 1.33 2.00 1.33 0.00 0.80 1.33 0.00 0.80 1.33 0.00 2.00 2.00 2.00 65 69 65 65 12 11 1 12 69 65 15 69 69 4 3 18 11 5 W W W W O O P O W W O W W O O O O O -0.221 0.00 87 EE1:1 19.76 15.54 8.15 6.81 3.83 3.23 2.78 2.43 2.24 2.04 1.87 1.84 1.83 1.67 1.64 1.61 1.60 1.50 1.38 1.37 1.34 1.17 -1.16 1.08 -1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 2 D:x2-y2 D:z2 D:xz D:xz D:z2 S D:xz S D:xy P:x P:z P:x D:z2 P:x P:y P:x P:x D:z2 D:xz S S P:x S D:yz S -4.498 -4.498 -4.498 -4.498 -4.498 -24.020 -4.498 -24.020 -4.498 -9.089 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6 11 65 65 71 13 71 22 65 11 W W W W W O W O W O O O W O O O O W W W O W O W O -0.213 0.00 55 AA1 19.33 15.30 13.49 9.86 5.97 5.77 5.26 3.43 2.98 2.87 2.79 -2.53 2.34 2.16 1.63 1.46 1.35 -1.13 1.04 1.01 1 3 1 3 2 2 1 1 1 1 1 2 2 1 2 1 1 2 1 2 D:xy S D:x2-y2 S S S P:y P:x D:z2 D:xz P:x S S S D:z2 P:x P:z S P:z P:x -4.498 1.231 -4.498 1.231 -5.688 -5.688 -9.089 -9.089 -4.498 -4.498 -9.089 24.654 -13.975 -24.020 4.055 -9.089 -9.089 24.654 -9.089 -0.500 0.80 0.00 0.80 0.00 2.00 2.00 1.33 1.33 0.80 0.80 1.33 0.00 2.00 2.00 0.00 1.33 1.33 0.00 1.33 0.00 65 65 65 69 69 65 4 5 65 65 15 3 1 3 65 4 5 4 15 65 W W W W W W O O W W O O P O W O O O O W -0.163 0.00 52 AAA2 31.49 21.25 8.18 5.63 4.62 3.54 2.59 2.56 2.00 1.67 1.52 1.52 1.44 -1.25 1.25 1.15 -1.14 1.08 1 1 1 1 2 1 1 1 2 1 2 1 1 2 2 1 2 1 D:xy D:x2-y2 P:y P:x P:x P:x S P:x S D:z2 D:x2-y2 S P:z S P:y S S P:z -4.498 -4.498 -9.089 -9.089 -0.500 -9.089 -24.020 -9.089 -13.975 -4.498 4.055 -24.020 -9.089 24.654 -0.500 -24.020 24.654 -9.089 0.80 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1.63 1.32 1.26 -1.11 1.10 1.09 1.04 1 1 3 2 1 2 3 1 1 1 1 1 1 3 3 1 1 1 2 1 1 1 1 2 2 1 1 2 D:z2 D:x2-y2 S S D:z2 S P:y P:y D:xz D:xy P:x P:x D:xz S S D:x2-y2 P:z D:x2-y2 D:z2 D:yz S S S S P:y S P:x D:z2 -4.498 -4.498 1.231 -5.688 -4.498 -5.688 2.188 -9.089 -4.498 -4.498 -9.089 -9.089 -4.498 1.231 1.231 -4.498 -9.089 -4.498 4.055 -4.498 -24.020 -24.020 -24.020 -5.688 -5.506 -24.020 -9.089 4.055 0.80 0.80 0.00 2.00 0.80 2.00 0.00 1.33 0.80 0.80 1.33 1.33 0.80 0.00 0.00 0.80 1.33 0.80 0.00 0.80 2.00 2.00 2.00 2.00 1.00 2.00 1.33 0.00 66 66 66 66 65 71 1 21 66 69 15 5 71 71 65 65 16 66 66 69 16 23 11 65 1 13 15 65 W W W W W W P O W W O O W W W W O W W W O O O W P O O W 0.474 0.00 36 AA2 33.72 11.38 7.45 6.51 6.41 4.54 4.27 3.25 2.33 2.24 2.17 2.13 1.98 1.96 1.88 1.65 -1.63 1.21 1.17 -1.03 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 2 1 2 D:z2 D:xz D:xy P:y D:yz S P:x S P:x P:y D:z2 S P:z P:y P:x D:xy S D:yz P:x S -4.498 -4.498 -4.498 -9.089 -4.498 -24.020 -9.089 -24.020 -0.500 -9.089 4.055 -5.688 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S P:x -4.498 -5.688 1.231 1.231 -5.688 -4.498 -9.089 -9.089 -0.500 -4.498 -4.498 -24.020 2.188 -9.089 -4.498 -4.498 -5.688 9.585 -9.089 -0.500 -24.020 -9.089 0.80 2.00 0.00 0.00 2.00 0.80 1.33 1.33 0.00 0.80 0.80 2.00 0.00 1.33 0.80 0.80 2.00 0.00 1.33 0.00 2.00 1.33 66 71 71 66 66 69 6 5 66 66 66 15 1 11 65 69 65 5 15 65 5 5 W W W W W W O O W W W O P O W W W O O W O O 0.709 0.00 84 EEE1:2 20.89 14.26 13.34 8.26 6.82 4.76 4.61 4.02 2.93 2.02 1.98 1.80 -1.74 1.71 1.67 1.62 1.59 -1.29 1.26 -1.18 1.09 1.09 1 2 3 3 2 1 1 1 2 1 1 1 3 1 1 1 2 2 1 2 1 1 D:x2-y2 S S S S D:xz P:x P:x P:x D:x2-y2 D:xz S P:x P:x D:x2-y2 D:x2-y2 S P:x P:x P:x S P:x -4.498 -5.688 1.231 1.231 -5.688 -4.498 -9.089 -9.089 -0.500 -4.498 -4.498 -24.020 2.188 -9.089 -4.498 -4.498 -5.688 9.585 -9.089 -0.500 -24.020 -9.089 0.80 2.00 0.00 0.00 2.00 0.80 1.33 1.33 0.00 0.80 0.80 2.00 0.00 1.33 0.80 0.80 2.00 0.00 1.33 0.00 2.00 1.33 65 69 69 65 65 71 4 5 65 65 65 15 1 16 66 71 66 5 15 66 5 5 W W W W W W O O W W W O P O W W W O O W O O 0.732 0.00 85 EEE1:1 19.79 14.63 11.62 9.99 9.81 7.67 6.00 5.96 -5.93 4.38 -3.20 2.65 2.40 1.56 1.46 -1.34 1.31 1.20 1.15 -1.14 1.09 1.04 3 2 1 3 3 1 2 2 3 1 2 1 1 1 1 2 1 2 1 2 1 1 S S D:x2-y2 S S D:xz S S P:y D:xy P:x D:xy P:y D:x2-y2 D:yz P:y P:x P:y P:z S P:y P:y 1.231 -5.688 -4.498 1.231 1.231 -4.498 -5.688 -5.688 2.188 -4.498 -0.500 -4.498 -9.089 -4.498 -4.498 -5.506 -9.089 -0.500 -9.089 24.654 -9.089 -9.089 0.00 2.00 0.80 0.00 0.00 0.80 2.00 2.00 0.00 0.80 0.00 0.80 1.33 0.80 0.80 1.00 1.33 0.00 1.33 0.00 1.33 1.33 71 71 66 65 66 71 65 66 1 65 71 69 6 71 69 1 7 66 17 17 18 5 W W W W W W W W P W W W O W W P O W O O O O 0.732 0.00 85 EEE1:2 19.79 14.63 11.62 9.99 9.81 7.67 6.00 5.96 -5.93 4.38 -3.20 2.65 2.40 1.56 1.46 -1.34 1.31 1.20 1.15 -1.14 1.09 1.04 3 2 1 3 3 1 2 2 3 1 2 1 1 1 1 2 1 2 1 2 1 1 S S D:x2-y2 S S D:xz S S P:x D:x2-y2 P:x D:x2-y2 P:x D:x2-y2 D:xz P:x P:x P:x P:z S P:x P:x 1.231 -5.688 -4.498 1.231 1.231 -4.498 -5.688 -5.688 2.188 -4.498 -0.500 -4.498 -9.089 -4.498 -4.498 -5.506 -9.089 -0.500 -9.089 24.654 -9.089 -9.089 0.00 2.00 0.80 0.00 0.00 0.80 2.00 2.00 0.00 0.80 0.00 0.80 1.33 0.80 0.80 1.00 1.33 0.00 1.33 0.00 1.33 1.33 69 69 65 66 65 69 66 65 1 66 69 71 4 69 71 1 3 65 12 12 18 5 W W W W W W W W P W W W O W W P O W O O O O 0.766 0.00 90 EE1:1 23.61 21.52 18.20 17.24 9.16 3.09 -2.63 2.29 -2.27 -2.03 2.01 1.87 1.86 1.72 -1.60 1.29 1.29 -1.17 -1.08 2 3 2 3 1 2 2 1 2 2 3 1 2 2 2 1 1 2 2 S S S S D:x2-y2 S P:y P:y P:x S S D:xy D:x2-y2 P:x P:y S P:x P:y D:z2 -5.688 1.231 -5.688 1.231 -4.498 -5.688 -0.500 -9.089 -0.500 24.654 1.231 -4.498 4.055 -5.506 -0.500 -24.020 -9.089 9.585 4.055 2.00 0.00 2.00 0.00 0.80 2.00 0.00 1.33 0.00 0.00 0.00 0.80 0.00 1.00 0.00 2.00 1.33 0.00 0.00 66 66 65 65 66 69 66 6 65 6 69 66 65 1 65 6 15 15 66 W W W W W W W O W O W W W P W O O O W 0.766 0.00 90 EE1:2 23.61 21.52 18.20 17.24 9.16 3.09 -2.63 2.29 -2.27 -2.03 2.01 1.87 1.86 1.72 -1.60 1.29 1.29 -1.17 -1.08 2 3 2 3 1 2 2 1 2 2 3 1 2 2 2 1 1 2 2 S S S 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1.88 1.83 1.67 1.34 1.31 1.08 1.06 1.05 -1.03 1 1 1 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 2 D:x2-y2 P:x D:xz D:z2 P:x P:x P:x D:xz D:xz P:x S P:x S S D:x2-y2 P:x D:z2 S S -4.498 -9.089 -4.498 -4.498 -0.500 -9.089 -9.089 -4.498 -4.498 -9.089 -5.688 -0.500 -24.020 -5.688 -4.498 -9.089 -4.498 -24.020 24.654 0.80 1.33 0.80 0.80 0.00 1.33 1.33 0.80 0.80 1.33 2.00 0.00 2.00 2.00 0.80 1.33 0.80 2.00 0.00 66 6 71 66 66 5 6 66 66 7 71 66 7 65 65 16 65 6 7 W O W W W O O W W O W W O W W O W O O 1.026 0.00 55 AAA2 40.61 15.71 14.23 10.19 9.63 -4.21 -2.89 2.87 2.33 1.93 -1.91 1.45 1.44 1.38 1.28 -1.26 1.22 -1.16 1.11 1.06 1.04 2 3 2 3 1 2 2 1 1 1 2 1 1 1 2 2 1 2 1 2 2 S S S S D:z2 P:z D:z2 D:xz D:xz D:z2 S S D:x2-y2 P:z D:z2 S P:x P:z P:z P:z S -5.688 1.231 -5.688 1.231 -4.498 -0.500 4.055 -4.498 -4.498 -4.498 24.654 -24.020 -4.498 -9.089 4.055 24.654 -9.089 9.585 -9.089 9.585 -13.975 2.00 0.00 2.00 0.00 0.80 0.00 0.00 0.80 0.80 0.80 0.00 2.00 0.80 1.33 0.00 0.00 1.33 0.00 1.33 0.00 2.00 65 65 69 69 65 69 65 69 65 69 4 3 69 11 69 3 12 21 13 11 1 W W W W W W W W W W O O W O W O O O O O P