NBasis: 493 HOMO: 113 MO eV 493 L+379 137.35 492 L+378 129.03 491 L+377 127.53 490 L+376 126.79 489 L+375 125.01 488 L+374 123.72 487 L+373 123.42 486 L+372 120.44 485 L+371 120.26 484 L+370 119.84 483 L+369 117.72 482 L+368 116.55 481 L+367 115.79 480 L+366 114.98 479 L+365 113.47 478 L+364 112.73 477 L+363 112.57 476 L+362 111.5 475 L+361 110.96 474 L+360 110.23 473 L+359 109.75 472 L+358 108.94 471 L+357 108.55 470 L+356 107.43 469 L+355 106.4 468 L+354 105.27 467 L+353 103.55 466 L+352 100.6 465 L+351 97.91 464 L+350 95.51 463 L+349 95.4 462 L+348 94.94 461 L+347 94.25 460 L+346 93.85 459 L+345 93.67 458 L+344 93.65 457 L+343 93.14 456 L+342 90.97 455 L+341 89.99 454 L+340 88.91 453 L+339 87.94 452 L+338 87.78 451 L+337 87.7 450 L+336 87.13 449 L+335 86.19 448 L+334 85.81 447 L+333 84.61 446 L+332 83.93 445 L+331 83.2 444 L+330 82.59 443 L+329 82.12 442 L+328 81.74 441 L+327 81.65 440 L+326 81.03 439 L+325 80.63 438 L+324 80.15 437 L+323 79.93 436 L+322 79.61 435 L+321 79.32 434 L+320 78.84 433 L+319 78.44 432 L+318 78.21 431 L+317 77.83 430 L+316 77.62 429 L+315 77.13 428 L+314 76.98 427 L+313 76.43 426 L+312 75.95 425 L+311 75.63 424 L+310 75.47 423 L+309 75.04 422 L+308 74.95 421 L+307 74.54 420 L+306 74.2 419 L+305 73.87 418 L+304 73.69 417 L+303 73.53 416 L+302 73.4 415 L+301 73.2 414 L+300 73.15 413 L+299 72.49 412 L+298 72.28 411 L+297 72.12 410 L+296 71.76 409 L+295 71.65 408 L+294 71.22 407 L+293 70.76 406 L+292 70.03 405 L+291 69.79 404 L+290 69.5 403 L+289 69.12 402 L+288 68.7 401 L+287 68.11 400 L+286 67.7 399 L+285 67.45 398 L+284 67.16 397 L+283 66.95 396 L+282 66.54 395 L+281 66.29 394 L+280 66.05 393 L+279 65.68 392 L+278 65.53 391 L+277 65.32 390 L+276 64.98 389 L+275 64.67 388 L+274 64.36 387 L+273 63.99 386 L+272 63.69 385 L+271 63.26 384 L+270 63.21 383 L+269 62.86 382 L+268 62.82 381 L+267 62.43 380 L+266 62.02 379 L+265 61.65 378 L+264 61.47 377 L+263 60.93 376 L+262 60.58 375 L+261 60.05 374 L+260 59.85 373 L+259 59.21 372 L+258 59.18 371 L+257 59.04 370 L+256 58.8 369 L+255 58.57 368 L+254 58.42 367 L+253 58.25 366 L+252 58.07 365 L+251 58.02 364 L+250 57.81 363 L+249 57.63 362 L+248 57.41 361 L+247 57.17 360 L+246 57.02 359 L+245 56.98 358 L+244 56.58 357 L+243 56.38 356 L+242 55.91 355 L+241 55.7 354 L+240 55.57 353 L+239 55.28 352 L+238 55.03 351 L+237 54.93 350 L+236 54.57 349 L+235 54.33 348 L+234 54.18 347 L+233 53.81 346 L+232 53.61 345 L+231 53.34 344 L+230 52.98 343 L+229 52.85 342 L+228 52.63 341 L+227 52.39 340 L+226 52.21 339 L+225 51.86 338 L+224 51.75 337 L+223 51.32 336 L+222 51.29 335 L+221 51.09 334 L+220 50.9 333 L+219 50.61 332 L+218 50.52 331 L+217 50.19 330 L+216 50.1 329 L+215 50.04 328 L+214 49.94 327 L+213 49.75 326 L+212 49.56 325 L+211 49.5 324 L+210 49.46 323 L+209 49.15 322 L+208 49.12 321 L+207 48.88 320 L+206 48.68 319 L+205 48.51 318 L+204 48.41 317 L+203 48.32 316 L+202 48.06 315 L+201 47.94 314 L+200 47.33 313 L+199 47.1 312 L+198 46.91 311 L+197 46.64 310 L+196 46.09 309 L+195 45.96 308 L+194 45.74 307 L+193 45.3 306 L+192 45.09 305 L+191 44.79 304 L+190 44.6 303 L+189 44.1 302 L+188 43.91 301 L+187 43.52 300 L+186 43.13 299 L+185 42.95 298 L+184 42.75 297 L+183 42.2 296 L+182 41.64 295 L+181 41.47 294 L+180 41.32 293 L+179 40.92 292 L+178 40.46 291 L+177 40.16 290 L+176 39.95 289 L+175 39.74 288 L+174 39.55 287 L+173 39.09 286 L+172 38.87 285 L+171 38.37 284 L+170 37.95 283 L+169 37.7 282 L+168 37.62 281 L+167 36.8 280 L+166 36.74 279 L+165 36.48 278 L+164 35.81 277 L+163 35.61 276 L+162 35.29 275 L+161 34.6 274 L+160 34.5 273 L+159 34.23 272 L+158 33.86 271 L+157 33.62 270 L+156 33.5 269 L+155 33.08 268 L+154 32.63 267 L+153 32.31 266 L+152 32.06 265 L+151 31.75 264 L+150 31.46 263 L+149 30.9 262 L+148 30.78 261 L+147 30.65 260 L+146 30.27 259 L+145 30.18 258 L+144 29.93 257 L+143 29.66 256 L+142 29.49 255 L+141 29.13 254 L+140 28.92 253 L+139 28.74 252 L+138 28.63 251 L+137 28.49 250 L+136 28.4 249 L+135 28.18 248 L+134 28.15 247 L+133 27.82 246 L+132 27.74 245 L+131 27.53 244 L+130 27.45 243 L+129 27.26 242 L+128 27.14 241 L+127 26.83 240 L+126 26.53 239 L+125 26.39 238 L+124 26.11 237 L+123 25.87 236 L+122 25.71 235 L+121 25.66 234 L+120 25.49 233 L+119 25.24 232 L+118 25.08 231 L+117 24.74 230 L+116 24.63 229 L+115 24.58 228 L+114 24.34 227 L+113 24.25 226 L+112 24.01 225 L+111 23.79 224 L+110 23.6 223 L+109 23.49 222 L+108 23.4 221 L+107 23.23 220 L+106 23.16 219 L+105 22.79 218 L+104 22.66 217 L+103 22.39 216 L+102 22.33 215 L+101 22.22 214 L+100 22.15 213 L+99 22.01 212 L+98 21.85 211 L+97 21.65 210 L+96 21.62 209 L+95 21.54 208 L+94 21.38 207 L+93 20.96 206 L+92 20.79 205 L+91 20.69 204 L+90 20.32 203 L+89 20.18 202 L+88 19.82 201 L+87 19.59 200 L+86 19.29 199 L+85 19.11 198 L+84 18.96 197 L+83 18.82 196 L+82 18.7 195 L+81 18.37 194 L+80 18.3 193 L+79 18.13 192 L+78 17.92 191 L+77 17.72 190 L+76 17.51 189 L+75 17.34 188 L+74 17.24 187 L+73 17.21 186 L+72 16.99 185 L+71 16.61 184 L+70 16.32 183 L+69 16.09 182 L+68 15.84 181 L+67 15.66 180 L+66 15.59 179 L+65 15.45 178 L+64 15.21 177 L+63 14.95 176 L+62 14.88 175 L+61 14.53 174 L+60 14.5 173 L+59 14.41 172 L+58 14.18 171 L+57 13.86 170 L+56 13.65 169 L+55 12.87 168 L+54 12.33 167 L+53 11.74 166 L+52 11.7 165 L+51 11.46 164 L+50 11.25 163 L+49 10.92 162 L+48 10.49 161 L+47 10.45 160 L+46 10.09 159 L+45 10.07 158 L+44 9.78 157 L+43 9.71 156 L+42 9.32 155 L+41 9.04 154 L+40 8.89 153 L+39 8.76 152 L+38 8.46 151 L+37 8.02 150 L+36 7.71 149 L+35 7.68 148 L+34 7.28 147 L+33 6.86 146 L+32 6.68 145 L+31 6.5 A 144 L+30 6.21 143 L+29 6.05 142 L+28 5.81 141 L+27 5.75 140 L+26 5.6 A 139 L+25 5.51 138 L+24 5.38 137 L+23 5.26 136 L+22 5.05 135 L+21 4.89 134 L+20 4.6 A 133 L+19 4.34 132 L+18 4.26 131 L+17 4.16 130 L+16 3.99 129 L+15 3.86 128 L+14 3.71 127 L+13 3.36 126 L+12 3.19 125 L+11 3.06 124 L+10 3.01 123 L+9 2.66 A 122 L+8 2.54 A 121 L+7 2.13 A 120 L+6 1.96 A 119 L+5 1.51 A 118 L+4 0.88 A 117 L+3 0.42 A 116 L+2 0.27 A 115 L+1 -0.05 A 114 LUMO -1.27 113 HOMO -5.54 112 H-1 -5.88 A 111 H-2 -6.09 A 110 H-3 -6.33 A 109 H-4 -6.42 A 108 H-5 -6.62 A 107 H-6 -6.7 A 106 H-7 -6.81 A 105 H-8 -7.28 A 104 H-9 -7.38 A 103 H-10 -7.61 102 H-11 -7.71 101 H-12 -7.86 100 H-13 -7.92 99 H-14 -8.12 98 H-15 -8.89 97 H-16 -8.91 96 H-17 -8.97 95 H-18 -9.0 94 H-19 -9.03 93 H-20 -9.26 92 H-21 -9.33 91 H-22 -9.54 90 H-23 -9.84 89 H-24 -10.14 88 H-25 -10.15 87 H-26 -10.26 86 H-27 -10.4 85 H-28 -10.47 84 H-29 -10.69 83 H-30 -10.73 82 H-31 -11.08 81 H-32 -11.14 80 H-33 -11.36 79 H-34 -11.52 78 H-35 -11.57 77 H-36 -11.67 76 H-37 -11.72 75 H-38 -12.07 74 H-39 -12.22 73 H-40 -12.28 72 H-41 -12.66 71 H-42 -12.74 70 H-43 -13.08 69 H-44 -13.39 68 H-45 -13.49 67 H-46 -13.53 66 H-47 -13.68 65 H-48 -14.05 64 H-49 -14.33 63 H-50 -14.74 62 H-51 -15.34 61 H-52 -15.73 60 H-53 -16.11 59 H-54 -16.16 58 H-55 -16.72 57 H-56 -17.59 56 H-57 -18.53 55 H-58 -18.79 54 H-59 -19.45 53 H-60 -20.2 52 H-61 -20.86 51 H-62 -21.75 50 H-63 -23.76 49 H-64 -24.44 48 H-65 -24.78 47 H-66 -24.98 46 H-67 -25.45 45 H-68 -26.4 44 H-69 -26.46 43 H-70 -26.73 42 H-71 -27.3 41 H-72 -27.96 40 H-73 -28.09 39 H-74 -29.15 38 H-75 -29.49 37 H-76 -30.72 36 H-77 -161.45 35 H-78 -161.56 34 H-79 -161.66 33 H-80 -165.83 32 H-81 -165.83 31 H-82 -165.9 30 H-83 -217.06 29 H-84 -221.24 28 H-85 -276.83 27 H-86 -276.85 26 H-87 -278.0 25 H-88 -278.08 24 H-89 -278.38 23 H-90 -278.43 22 H-91 -278.61 21 H-92 -278.62 20 H-93 -279.07 19 H-94 -280.0 18 H-95 -280.06 17 H-96 -280.06 16 H-97 -389.9 15 H-98 -390.39 14 H-99 -390.78 13 H-100 -391.53 12 H-101 -391.97 11 H-102 -518.85 10 H-103 -519.16 9 H-104 -520.23 8 H-105 -520.3 7 H-106 -520.3 6 H-107 -520.3 5 H-108 -520.59 4 H-109 -522.07 3 H-110 -522.46 2 H-111 -2419.5 1 H-112 -2424.84