Gaussian 09 25-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,CHelpG) 216.9888999999999 0 1 AuxInfo=1/0/N:11,15,2,4,31,36,25,28,27,30,3,7,23,24,5,9,22,19/E:(1,2)(5,6)(7,8,9,10)(13,14)/CRV:3.3,4.3,11.3,12.3,15.3,16.3,17.4,18.4/rA:44nHC3C3C3C3HC3HC3HCHHHCHHHN4HHB4CCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s19;s5s20;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s27;s27;s27s30;s28;s28;s30;s30;s31;s31;s36;s36;/rC:.53,.2417,1.1249;1.5715,.1782,.8274;2.3346,1.3367,.743;2.1295,-1.0625,.5346;3.6865,1.3325,.3624;1.8618,2.2801,.9836;3.4654,-1.1267,.167;1.5366,-1.9674,.5957;4.1879,.0551,.0937;3.9241,-2.0844,-.0571;5.8613,-.4497,-1.6685;5.2258,.1315,-2.3324;6.9107,-.2874,-1.9142;5.6182,-1.5086,-1.753;6.4428,-.7418,.7124;6.1529,-1.7915,.7169;7.4931,-.6453,.4382;6.2693,-.302,1.6929;5.6195,-.0014,-.276;5.8066,2.282,.5634;5.8884,1.0108,-.1725;4.6538,2.6402,.1871;4.3203,3.9974,1.0298;4.7656,3.1263,-1.3758;3.0451,4.7179,.5361;4.1669,3.7791,2.0966;5.5624,4.9063,.9331;3.4106,3.703,-1.8233;4.9795,2.2931,-2.0645;5.9507,4.104,-1.5074;2.9127,4.8938,-.9897;2.9717,5.7098,1.0058;2.1688,4.1691,.8953;6.3995,4.388,1.4173;5.4074,5.8384,1.496;5.9705,5.2741,-.5044;3.4463,4.0102,-2.8786;2.6679,2.8958,-1.7669;6.8694,3.5188,-1.3651;6.0067,4.5173,-2.5255;1.8611,5.0856,-1.2349;3.4487,5.7925,-1.3032;5.3187,6.0731,-.8656;6.9772,5.7091,-.4905; g09 Output=Benzo_Me_bicyclo-H2_NBO.log NProcShared=3 Mem=12GB Chk=Benzo_Me_bicyclo-H2_ESP.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/15=8,20=3,28=1,87=20/1,2 99/5=1,9=1/99 Benzo_Me_bicyclo-H2 ESP (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.9888999999999 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0.00085 -0.00142 0.00105 0.00278 0.00000 -0.00020 -0.00024 0.00079 0.00031 1 H 1S 2S 3S 4S 5PX 5PY 5PZ 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 H 1S 2S 3S 4S 5PX 5PY 5PZ 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 28 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 31 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 36 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 40 H 1S 2S 3S 4S 5PX 5PY 5PZ 41 H 1S 2S 3S 4S 5PX 5PY 5PZ 42 H 1S 2S 3S 4S 5PX 5PY 5PZ 43 H 1S 2S 3S 4S 5PX 5PY 5PZ 44 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27251 0.49523 0.02911 -0.04517 0.01371 0.00425 0.00632 1.10443 0.88466 0.22762 0.23942 0.17042 0.75582 0.51589 0.53337 0.43246 0.45677 0.25711 0.15460 0.35479 0.10344 0.07054 -0.01991 0.00611 0.00398 0.00503 0.01185 0.02205 0.01618 1.10444 0.88464 0.23137 0.23308 0.17177 0.75574 0.52108 0.52464 0.43252 0.46422 0.20929 0.22890 0.36704 -0.32543 -0.00883 0.06122 0.02754 0.00427 0.00811 0.00692 0.01733 0.02242 1.10438 0.88472 0.22979 0.23410 0.17654 0.75213 0.51964 0.52552 0.44629 0.45052 0.19997 0.23562 0.35495 0.25425 0.00959 0.10155 0.01409 0.00537 0.00870 0.00665 0.01735 0.02054 1.10462 0.88448 0.23048 0.23870 0.15092 0.76454 0.52516 0.54808 0.38886 0.47297 0.22155 0.20995 0.30099 0.02710 -0.04676 0.00133 -0.08976 0.00489 0.00879 0.01080 0.01921 0.01533 0.27434 0.48923 0.07426 -0.04757 0.00601 0.01337 0.00602 1.10436 0.88466 0.23513 0.22972 0.17846 0.75144 0.52635 0.51576 0.44874 0.44005 0.20422 0.20443 0.36850 -0.07874 0.02295 -0.00330 0.04752 0.00473 0.01015 0.00742 0.01502 0.02038 0.27231 0.49360 0.02506 -0.04846 0.00746 0.01130 0.00599 1.10448 0.88460 0.17951 0.25333 0.19610 0.75285 0.44553 0.55025 0.48810 0.43222 0.08992 0.20748 0.38509 -0.04068 0.29108 -0.17750 -0.00310 0.00618 0.00986 0.01325 0.03447 0.02291 0.27218 0.49088 0.04263 -0.03811 0.00624 0.01252 0.00648 1.10438 0.88479 0.23164 0.22694 0.17881 0.74078 0.54353 0.53576 0.44722 0.52188 0.34595 0.32630 0.15544 0.07587 0.04186 -0.01765 -0.04903 0.01812 0.01003 0.01108 0.01258 0.00511 0.27035 0.46691 0.01191 0.01813 0.00801 0.00764 0.00685 0.27120 0.47463 0.01261 -0.01239 0.01290 0.00495 0.00374 0.27180 0.47163 0.02124 0.00199 0.00535 0.01305 0.00317 1.10437 0.88481 0.21297 0.21729 0.20708 0.74052 0.50977 0.51815 0.49974 0.52301 0.27523 0.29409 0.26121 0.07937 0.01071 -0.02355 -0.01615 0.01259 0.01100 0.01111 0.01482 0.00747 0.27187 0.46949 0.02476 0.00943 0.00482 0.01288 0.00409 0.27124 0.47505 0.01442 0.00080 0.01290 0.00447 0.00422 0.27006 0.46735 -0.00220 -0.00546 0.00421 0.00570 0.01172 1.09540 0.89598 0.25808 0.28019 0.24836 0.85896 0.60691 0.63784 0.59085 0.66742 0.38330 0.43172 0.36549 -0.44557 0.01390 -0.01026 -0.04943 0.00940 0.00911 0.00564 0.00857 0.00525 0.26095 0.56475 0.32189 -0.15097 0.00582 0.00256 0.00349 0.24580 0.37859 0.02162 0.06483 0.00787 0.03456 0.00769 1.13187 0.85468 0.14863 0.17013 0.17715 0.58219 0.34725 0.37361 0.39099 0.19939 0.16032 0.15997 0.14535 0.31169 0.18560 0.29967 0.07779 0.02890 0.01249 0.02277 0.01953 0.02838 1.10440 0.88490 0.19620 0.21902 0.21283 0.72414 0.48223 0.52639 0.49991 0.51071 0.22492 0.32045 0.37883 -0.59411 -0.13432 -0.01941 0.09849 0.01686 0.00749 0.00631 0.01055 0.01609 1.10441 0.88491 0.19774 0.20132 0.22842 0.72575 0.48327 0.48163 0.53471 0.49960 0.24063 0.31608 0.36677 -0.68648 -0.08961 -0.06198 0.01261 0.00872 0.00949 0.01373 0.01190 0.01453 1.10438 0.88489 0.21327 0.21286 0.20579 0.73461 0.50820 0.50399 0.50130 0.47636 0.28677 0.34335 0.24418 0.25473 0.02872 0.03601 -0.02137 0.01411 0.01101 0.01189 0.01131 0.01102 0.27505 0.48550 0.08722 -0.08573 0.00436 0.00611 0.01181 1.10439 0.88490 0.21285 0.21281 0.20587 0.73748 0.50916 0.50609 0.49865 0.46722 0.28146 0.32038 0.26355 0.25723 0.00666 0.07758 -0.05159 0.01035 0.01193 0.01464 0.01162 0.01158 1.10437 0.88491 0.21261 0.21040 0.20981 0.73504 0.51011 0.50602 0.49887 0.47225 0.26594 0.27750 0.32927 0.39912 0.01067 -0.01903 0.06747 0.01737 0.00650 0.00972 0.00880 0.01783 0.27690 0.49198 0.14898 -0.04062 0.00451 0.00922 0.00885 1.10439 0.88492 0.21154 0.20996 0.20944 0.73752 0.50546 0.50749 0.50044 0.45917 0.29325 0.24816 0.31564 0.27603 0.02215 -0.00221 0.01275 0.01481 0.00495 0.01461 0.00935 0.01612 1.10435 0.88491 0.21542 0.21214 0.20780 0.73371 0.50657 0.50677 0.50784 0.46951 0.35793 0.29633 0.22909 -0.11755 0.08262 -0.03332 -0.04127 0.01591 0.00851 0.01257 0.01137 0.01002 0.27431 0.48422 0.07520 -0.02774 0.00456 0.01081 0.00590 0.27676 0.48937 0.09500 0.02869 0.00951 0.00708 0.00547 0.27511 0.48412 0.07731 -0.01807 0.00891 0.00670 0.00579 0.27462 0.48690 0.07788 -0.00498 0.00469 0.01009 0.00648 1.10435 0.88492 0.21598 0.21042 0.20853 0.73443 0.50728 0.50418 0.50953 0.46897 0.35807 0.30396 0.22404 -0.01572 0.07475 -0.05047 -0.06018 0.01564 0.00759 0.01387 0.00701 0.01415 0.27445 0.48654 0.07249 -0.02471 0.00458 0.00512 0.01157 0.27474 0.48075 0.07310 0.01086 0.00798 0.00893 0.00462 0.27518 0.48869 0.08573 -0.00090 0.00980 0.00670 0.00481 0.27418 0.48855 0.07376 -0.00898 0.00459 0.00557 0.01111 0.27465 0.48811 0.06303 -0.03184 0.01173 0.00492 0.00494 0.27678 0.48312 0.08601 -0.00241 0.00733 0.00986 0.00510 0.27660 0.48396 0.08411 0.01760 0.00832 0.00861 0.00535 0.27449 0.48982 0.05760 -0.03368 0.01116 0.00590 0.00461 Mulliken charges: 1 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 H C C C C H C H C H C H H H C H H H N H H B C C C H C C H C C H H H H C H H H H H H H H 0.224047 -0.306625 0.057738 -0.552281 0.007780 0.184343 -0.137933 0.232742 -0.125936 0.207195 -0.351393 0.210192 0.232348 0.211772 -0.355608 0.202664 0.216901 0.248616 0.132897 -0.008498 0.239028 -0.828343 0.307105 0.501865 -0.577377 0.215683 -0.554829 -0.735547 0.100172 -0.555946 -0.181212 0.172751 0.088136 0.160134 0.144314 -0.241298 0.169946 0.139032 0.129979 0.151224 0.184460 0.134213 0.115453 0.190094 0.00000 alpha 63 64 65 66 67 68 69 70 71 72 O O O O O V V V V V -0.337748 -0.336150 -0.321669 -0.308795 -0.282251 0.030898 0.044664 0.046419 0.048177 0.049761 1.214587 1.170974 1.351552 1.238336 1.280216 0.163642 0.138488 1.219207 0.144984 0.207047 7.014976111936D+02 3.2174 -9.1697 -1.1001 9.7799 -77.4751 -139.6629 -117.0824 -45.4788 -8.0661 0.8007 33.9317 -28.2561 -5.6756 -45.4788 -8.0661 0.8007 -1166.9039 -869.0404 42.4005 -614.9843 -487.8434 -25.5434 -491.6561 -263.5002 16.0612 1.7059 -12084.9252 -7616.0244 -914.5774 -4636.8241 130.0750 -3908.1568 238.0087 319.1254 256.8234 -4237.4703 -2508.9609 -1398.4950 89.1584 107.8323 -1184.4973 GINC-INSTRUMENT5 MEDEA 2021-05-25T00:00:00.000 0 Benzo_Me_bicyclo-H2 ESP 0 1 Version=AM64L-G09RevD.01 HF=-704.9074994 RMSD=7.885e-09 Dipole=1.2658264,-3.6076533,-0.4328156 Quadrupole=25.2273564,-21.0077099,-4.2196465,-33.8124028,-5.9969515,0.5953338 PG=C01 [X(C16H26B1N1)] 0 0.530006 0.241711 1.124934 0 1.571446 0.178146 0.827362 0 2.334603 1.336664 0.743023 0 2.129524 -1.062508 0.534654 0 3.686543 1.332535 0.362406 0 1.861834 2.280097 0.98357 0 3.46541 -1.126703 0.167037 0 1.536582 -1.967448 0.595703 0 4.187892 0.055141 0.093687 0 3.924059 -2.084444 -0.057148 0 5.861262 -0.449668 -1.668497 0 5.225811 0.131537 -2.332384 0 6.910662 -0.287388 -1.914243 0 5.618233 -1.508583 -1.753031 0 6.442798 -0.741824 0.71238 0 6.152868 -1.791468 0.716939 0 7.493102 -0.645297 0.438158 0 6.269256 -0.302012 1.692904 0 5.619498 -0.001385 -0.275993 0 5.806587 2.282033 0.56336 0 5.888377 1.010757 -0.172477 0 4.653786 2.640201 0.187142 0 4.320296 3.997356 1.029779 0 4.765566 3.12629 -1.375834 0 3.045144 4.717909 0.536133 0 4.166905 3.779079 2.096644 0 5.562347 4.906269 0.933074 0 3.410587 3.70304 -1.823289 0 4.979487 2.293121 -2.064466 0 5.950687 4.10404 -1.507425 0 2.912647 4.893775 -0.989678 0 2.97171 5.709822 1.005782 0 2.168815 4.169064 0.895323 0 6.39948 4.387978 1.4173 0 5.407393 5.838427 1.496005 0 5.970528 5.274142 -0.504358 0 3.446278 4.010187 -2.878548 0 2.667856 2.89582 -1.766861 0 6.869425 3.518756 -1.365072 0 6.006655 4.517315 -2.525505 0 1.861133 5.085599 -1.234902 0 3.448692 5.792458 -1.303223 0 5.318738 6.073077 -0.8656 0 6.977224 5.709126 -0.490525 Gaussian 09 25-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,NBO) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.9888999999999 AuxInfo=1/0/N:11,15,2,4,31,36,25,28,27,30,3,7,23,24,5,9,22,19/E:(1,2)(5,6)(7,8,9,10)(13,14)/CRV:3.3,4.3,11.3,12.3,15.3,16.3,17.4,18.4/rA:44nHC3C3C3C3HC3HC3HCHHHCHHHN4HHB4CCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s19;s5s20;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s27;s27;s27s30;s28;s28;s30;s30;s31;s31;s36;s36;/rC:.53,.2417,1.1249;1.5714,.1781,.8274;2.3346,1.3367,.743;2.1295,-1.0625,.5347;3.6865,1.3325,.3624;1.8618,2.2801,.9836;3.4654,-1.1267,.167;1.5366,-1.9674,.5957;4.1879,.0551,.0937;3.9241,-2.0844,-.0571;5.8613,-.4497,-1.6685;5.2258,.1315,-2.3324;6.9107,-.2874,-1.9142;5.6182,-1.5086,-1.753;6.4428,-.7418,.7124;6.1529,-1.7915,.7169;7.4931,-.6453,.4382;6.2693,-.302,1.6929;5.6195,-.0014,-.276;5.8066,2.282,.5634;5.8884,1.0108,-.1725;4.6538,2.6402,.1871;4.3203,3.9974,1.0298;4.7656,3.1263,-1.3758;3.0451,4.7179,.5361;4.1669,3.7791,2.0966;5.5623,4.9063,.9331;3.4106,3.703,-1.8233;4.9795,2.2931,-2.0645;5.9507,4.104,-1.5074;2.9126,4.8938,-.9897;2.9717,5.7098,1.0058;2.1688,4.1691,.8953;6.3995,4.388,1.4173;5.4074,5.8384,1.496;5.9705,5.2741,-.5044;3.4463,4.0102,-2.8785;2.6679,2.8958,-1.7669;6.8694,3.5188,-1.3651;6.0067,4.5173,-2.5255;1.8611,5.0856,-1.2349;3.4487,5.7925,-1.3032;5.3187,6.0731,-.8656;6.9772,5.7091,-.4905; NProcShared=3 Mem=12GB OldChk=Benzo_Me_bicyclo-H2_ESP.chk Chk=Benzo_Me_bicyclo-H2_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,29=2,38=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,53=13/2 6/28=1,40=1,87=20/1,7 99/5=1,9=1/99 Benzo_Me_bicyclo-H2 NBO Structure from the checkpoint file: "Benzo_Me_bicyclo-H2_NBO.chk" Charge = 0 Multiplicity = 1 Z-Matrix found in file. H,0,0.530006,0.241711,1.124934 C,0,1.571446,0.178146,0.827362 C,0,2.334603,1.336664,0.743023 C,0,2.129524,-1.062508,0.534654 C,0,3.686543,1.332535,0.362406 H,0,1.861834,2.280097,0.98357 C,0,3.46541,-1.126703,0.167037 H,0,1.536582,-1.967448,0.595703 C,0,4.187892,0.055141,0.093687 H,0,3.924059,-2.084444,-0.057148 C,0,5.861262,-0.449668,-1.668497 H,0,5.225811,0.131537,-2.332384 H,0,6.910662,-0.287388,-1.914243 H,0,5.618233,-1.508583,-1.753031 C,0,6.442798,-0.741824,0.71238 H,0,6.152868,-1.791468,0.716939 H,0,7.493102,-0.645297,0.438158 H,0,6.269256,-0.302012,1.692904 N,0,5.619498,-0.001385,-0.275993 H,0,5.806587,2.282033,0.56336 H,0,5.888377,1.010757,-0.172477 B,0,4.653786,2.640201,0.187142 C,0,4.320296,3.997356,1.029779 C,0,4.765566,3.12629,-1.375834 C,0,3.045144,4.717909,0.536133 H,0,4.166905,3.779079,2.096644 C,0,5.562347,4.906269,0.933074 C,0,3.410587,3.70304,-1.823289 H,0,4.979487,2.293121,-2.064466 C,0,5.950687,4.10404,-1.507425 C,0,2.912647,4.893775,-0.989678 H,0,2.97171,5.709822,1.005782 H,0,2.168815,4.169064,0.895323 H,0,6.39948,4.387978,1.4173 H,0,5.407393,5.838427,1.496005 C,0,5.970528,5.274142,-0.504358 H,0,3.446278,4.010187,-2.878548 H,0,2.667856,2.89582,-1.766861 H,0,6.869425,3.518756,-1.365072 H,0,6.006655,4.517315,-2.525505 H,0,1.861133,5.085599,-1.234902 H,0,3.448692,5.792458,-1.303223 H,0,5.318738,6.073077,-0.8656 H,0,6.977224,5.709126,-0.490525 Recover connectivity data from disk. (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 44 44 44 1.00e+00 60 F 0.000000 1.084982 0.000000 2.145075 1.389851 0.000000 2.146596 1.391528 2.416920 0.000000 3.425649 2.454065 1.404503 2.861854 0.000000 2.439009 2.127657 1.082330 3.383222 2.147855 0.000000 3.377384 2.392856 2.771040 1.387031 2.476877 3.852852 0.000000 2.484686 2.158345 3.402308 1.083616 3.945459 4.277601 2.147320 0.000000 3.805050 2.720147 2.344913 2.383374 1.398319 3.339591 1.387125 3.372289 0.000000 4.281111 3.381783 3.856245 2.148241 3.450824 4.938126 1.085304 2.477892 2.161061 0.000000 6.058346 5.002598 4.630738 4.376679 3.468460 5.520915 3.093165 5.112056 2.481993 3.003613 0.000000 5.832304 4.831206 4.389709 4.385504 3.327707 5.189239 3.305947 5.156534 2.639874 3.432467 1.087356 0.000000 7.087264 6.019996 5.535244 5.427448 4.266407 6.362387 4.111683 6.164671 3.400380 3.949432 1.089939 1.785795 0.000000 6.102153 5.087236 5.010783 4.195662 4.034656 5.996133 2.909835 4.731488 2.810956 2.465332 1.089729 1.783154 1.785407 0.000000 6.008215 4.958794 4.604163 4.328829 3.467332 5.494614 3.051290 5.058332 2.470331 2.956154 2.468221 3.393288 2.706392 2.710365 0.000000 5.993067 4.988086 4.936095 4.092909 3.995979 5.921293 2.822541 4.621230 2.767587 2.377527 2.752411 3.722332 3.124040 2.542953 1.088959 0.000000 7.052882 5.991289 5.534548 5.380645 4.290390 6.369190 4.065410 6.103526 3.396128 3.880018 2.671922 3.663329 2.449720 3.010267 1.089795 1.785400 0.000000 5.792859 4.800951 4.366810 4.365464 3.333523 5.157113 3.296959 5.135731 2.648986 3.426324 3.389289 4.180871 3.663758 3.708654 1.088567 1.784526 1.786066 0.000000 5.284375 4.199565 3.690434 3.736716 2.433765 4.572931 2.470367 4.614700 1.479647 2.694725 1.482725 2.097952 2.105413 2.110282 1.484235 2.115371 2.105950 2.095022 0.000000 5.685120 4.736291 3.602870 4.970671 2.331634 3.967072 4.154234 6.024291 2.792815 4.795317 3.527941 3.653391 3.736231 4.446337 3.093652 4.091077 3.380720 2.857835 2.439982 0.000000 5.566583 4.508748 3.684246 4.350568 2.288605 4.377296 3.248811 5.328970 1.968678 3.667713 2.090850 2.424298 2.400832 2.986336 2.040072 2.951861 2.385484 2.312591 1.052351 1.471152 0.000000 4.861869 3.996551 2.717871 4.494743 1.635930 2.925571 3.949963 5.578020 2.628370 4.786904 3.801143 3.601197 4.252068 4.680474 3.861934 4.708250 4.349623 3.678815 2.850451 1.264427 2.075724 0.000000 5.336686 4.709938 3.332340 5.535960 2.819273 2.999191 5.266036 6.596694 4.053993 6.190857 5.425061 5.202754 5.808295 6.304287 5.202459 6.080022 5.654285 4.766838 4.402601 2.317097 3.581071 1.631908 0.000000 5.702158 4.873195 3.688075 5.305159 2.720905 3.835947 4.707314 6.345034 3.453282 5.440479 3.751490 3.177319 4.067495 4.727723 4.704896 5.521653 4.995487 4.840609 3.423624 2.357322 2.680346 1.640631 2.596920 0.000000 5.168071 4.781846 3.461284 5.852485 3.449975 2.746516 5.871315 6.853707 4.821103 6.884510 6.284486 5.832539 6.782298 7.115494 6.433024 7.215444 6.968350 6.077222 5.436781 3.682363 4.725365 2.650735 1.545605 3.024685 0.000000 5.165678 4.616731 3.339912 5.480119 3.037089 2.966350 5.318099 6.495691 4.228474 6.251296 5.910113 5.834564 6.336527 6.699681 5.247327 6.072778 5.778345 4.608491 4.693756 2.698270 3.971899 2.276026 1.099716 3.583662 2.138912 0.000000 6.864355 6.188183 4.816278 6.897051 4.076258 4.537965 6.432784 7.972991 5.111471 7.248075 5.961844 5.794354 6.074475 6.954754 5.720564 6.727192 5.898529 5.310673 5.054718 2.661382 4.062456 2.552834 1.542130 3.022291 2.555260 2.138156 0.000000 5.382431 4.778417 3.652867 5.469138 3.236156 3.507401 5.224062 6.443435 4.193586 6.072716 4.824391 4.038545 5.308702 5.660358 5.948171 6.645486 6.378801 6.047813 4.582159 3.668265 4.014102 2.591718 3.009018 1.539099 2.594298 3.992953 3.698022 0.000000 5.846233 4.944748 3.973942 5.112530 2.912754 4.360098 4.355138 6.089544 3.208240 4.930145 2.908128 2.192008 3.226613 3.867550 4.366125 5.079065 4.606049 4.745108 2.978759 2.754939 2.459707 2.301366 3.593508 1.101883 4.047764 4.492571 4.019143 2.123084 0.000000 7.157561 6.327845 5.079267 6.742744 4.037803 5.123528 6.028358 7.795540 4.697296 6.671421 4.557433 4.121502 4.513501 5.627822 5.352766 6.304418 5.359155 5.454987 4.298910 2.761997 3.369624 2.587728 3.017774 1.542019 3.604878 4.034451 2.598156 2.590884 2.129073 0.000000 5.638285 5.228538 3.998678 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0.00425 0.00632 1.10443 0.88466 0.22762 0.23942 0.17042 0.75582 0.51589 0.53337 0.43246 0.45677 0.25711 0.15460 0.35479 0.10344 0.07054 -0.01991 0.00611 0.00398 0.00503 0.01185 0.02205 0.01618 1.10444 0.88464 0.23137 0.23308 0.17177 0.75574 0.52108 0.52464 0.43252 0.46422 0.20929 0.22890 0.36704 -0.32543 -0.00883 0.06122 0.02754 0.00427 0.00811 0.00692 0.01733 0.02242 1.10438 0.88472 0.22979 0.23410 0.17654 0.75213 0.51964 0.52552 0.44629 0.45052 0.19997 0.23562 0.35495 0.25425 0.00959 0.10155 0.01409 0.00537 0.00870 0.00665 0.01735 0.02054 1.10462 0.88448 0.23048 0.23870 0.15092 0.76454 0.52516 0.54808 0.38886 0.47297 0.22155 0.20995 0.30099 0.02710 -0.04676 0.00133 -0.08976 0.00489 0.00879 0.01080 0.01921 0.01533 0.27434 0.48923 0.07426 -0.04757 0.00601 0.01337 0.00602 1.10436 0.88466 0.23513 0.22972 0.17846 0.75144 0.52635 0.51576 0.44874 0.44005 0.20422 0.20443 0.36850 -0.07874 0.02295 -0.00330 0.04752 0.00473 0.01015 0.00742 0.01502 0.02038 0.27231 0.49360 0.02506 -0.04846 0.00746 0.01130 0.00599 1.10448 0.88460 0.17951 0.25333 0.19610 0.75285 0.44553 0.55025 0.48810 0.43222 0.08992 0.20748 0.38509 -0.04068 0.29108 -0.17750 -0.00310 0.00618 0.00986 0.01325 0.03447 0.02291 0.27218 0.49088 0.04263 -0.03811 0.00624 0.01252 0.00648 1.10438 0.88479 0.23164 0.22694 0.17881 0.74078 0.54353 0.53576 0.44722 0.52188 0.34595 0.32630 0.15544 0.07587 0.04186 -0.01765 -0.04903 0.01812 0.01003 0.01108 0.01258 0.00511 0.27035 0.46691 0.01191 0.01813 0.00801 0.00764 0.00685 0.27120 0.47463 0.01261 -0.01239 0.01290 0.00495 0.00374 0.27180 0.47163 0.02124 0.00199 0.00535 0.01305 0.00317 1.10437 0.88481 0.21297 0.21729 0.20708 0.74052 0.50977 0.51815 0.49974 0.52301 0.27523 0.29409 0.26121 0.07937 0.01071 -0.02355 -0.01615 0.01259 0.01100 0.01111 0.01482 0.00747 0.27187 0.46949 0.02476 0.00943 0.00482 0.01288 0.00409 0.27124 0.47505 0.01442 0.00080 0.01290 0.00447 0.00422 0.27006 0.46735 -0.00220 -0.00546 0.00421 0.00570 0.01172 1.09540 0.89598 0.25808 0.28019 0.24836 0.85896 0.60691 0.63784 0.59085 0.66742 0.38330 0.43172 0.36549 -0.44557 0.01390 -0.01026 -0.04943 0.00940 0.00911 0.00564 0.00857 0.00525 0.26095 0.56475 0.32189 -0.15097 0.00582 0.00256 0.00349 0.24580 0.37859 0.02162 0.06483 0.00787 0.03456 0.00769 1.13187 0.85468 0.14863 0.17013 0.17715 0.58219 0.34725 0.37361 0.39099 0.19939 0.16032 0.15997 0.14535 0.31169 0.18559 0.29967 0.07779 0.02890 0.01249 0.02277 0.01953 0.02838 1.10440 0.88490 0.19620 0.21902 0.21283 0.72414 0.48223 0.52639 0.49991 0.51071 0.22492 0.32045 0.37883 -0.59411 -0.13432 -0.01941 0.09849 0.01686 0.00749 0.00631 0.01055 0.01609 1.10441 0.88491 0.19774 0.20132 0.22842 0.72575 0.48327 0.48163 0.53471 0.49960 0.24063 0.31608 0.36677 -0.68648 -0.08961 -0.06198 0.01261 0.00872 0.00949 0.01373 0.01190 0.01453 1.10438 0.88489 0.21327 0.21286 0.20579 0.73461 0.50820 0.50399 0.50130 0.47636 0.28677 0.34335 0.24418 0.25473 0.02872 0.03601 -0.02137 0.01411 0.01101 0.01189 0.01131 0.01102 0.27505 0.48550 0.08722 -0.08573 0.00436 0.00611 0.01181 1.10439 0.88490 0.21285 0.21281 0.20587 0.73748 0.50916 0.50609 0.49865 0.46722 0.28146 0.32038 0.26355 0.25723 0.00666 0.07758 -0.05159 0.01035 0.01193 0.01464 0.01162 0.01158 1.10437 0.88491 0.21261 0.21040 0.20981 0.73504 0.51011 0.50602 0.49887 0.47225 0.26594 0.27750 0.32927 0.39912 0.01067 -0.01903 0.06747 0.01737 0.00650 0.00972 0.00880 0.01783 0.27690 0.49198 0.14898 -0.04062 0.00451 0.00922 0.00885 1.10439 0.88492 0.21154 0.20996 0.20944 0.73752 0.50546 0.50749 0.50044 0.45917 0.29325 0.24816 0.31564 0.27603 0.02215 -0.00221 0.01275 0.01481 0.00495 0.01461 0.00935 0.01612 1.10435 0.88491 0.21542 0.21214 0.20780 0.73371 0.50657 0.50677 0.50784 0.46951 0.35793 0.29633 0.22909 -0.11756 0.08262 -0.03332 -0.04127 0.01591 0.00851 0.01257 0.01137 0.01002 0.27431 0.48422 0.07520 -0.02774 0.00456 0.01081 0.00590 0.27676 0.48937 0.09500 0.02869 0.00951 0.00708 0.00547 0.27511 0.48412 0.07731 -0.01807 0.00891 0.00670 0.00579 0.27462 0.48690 0.07788 -0.00498 0.00469 0.01009 0.00648 1.10435 0.88492 0.21598 0.21042 0.20853 0.73443 0.50728 0.50418 0.50953 0.46897 0.35807 0.30396 0.22404 -0.01572 0.07475 -0.05047 -0.06018 0.01564 0.00759 0.01387 0.00701 0.01415 0.27445 0.48654 0.07249 -0.02471 0.00458 0.00512 0.01157 0.27474 0.48075 0.07310 0.01086 0.00798 0.00893 0.00462 0.27518 0.48869 0.08573 -0.00090 0.00980 0.00670 0.00481 0.27418 0.48855 0.07376 -0.00898 0.00459 0.00557 0.01111 0.27465 0.48811 0.06303 -0.03184 0.01173 0.00492 0.00494 0.27678 0.48312 0.08601 -0.00241 0.00733 0.00986 0.00510 0.27660 0.48396 0.08411 0.01760 0.00832 0.00861 0.00535 0.27449 0.48982 0.05760 -0.03368 0.01116 0.00590 0.00461 Mulliken charges: 1 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 H C C C C H C H C H C H H H C H H H N H H B C C C H C C H C C H H H H C H H H H H H H H 0.224047 -0.306625 0.057738 -0.552281 0.007781 0.184343 -0.137933 0.232742 -0.125935 0.207194 -0.351393 0.210192 0.232348 0.211772 -0.355609 0.202664 0.216901 0.248616 0.132897 -0.008498 0.239028 -0.828343 0.307105 0.501866 -0.577377 0.215683 -0.554829 -0.735547 0.100172 -0.555946 -0.181212 0.172751 0.088136 0.160134 0.144314 -0.241297 0.169946 0.139032 0.129979 0.151224 0.184460 0.134213 0.115453 0.190094 0.00000 alpha 63 64 65 66 67 68 69 70 71 72 O O O O O V V V V V -0.337748 -0.336150 -0.321669 -0.308795 -0.282251 0.030898 0.044664 0.046419 0.048177 0.049761 1.214587 1.170974 1.351552 1.238336 1.280216 0.163642 0.138488 1.219207 0.144984 0.207047 7.014976114054D+02 3.2174 -9.1697 -1.1001 9.7799 -77.4751 -139.6629 -117.0824 -45.4788 -8.0661 0.8007 33.9317 -28.2561 -5.6756 -45.4788 -8.0661 0.8007 -1166.9039 -869.0403 42.4005 -614.9843 -487.8434 -25.5434 -491.6561 -263.5002 16.0612 1.7059 -12084.9253 -7616.0243 -914.5774 -4636.8241 130.0749 -3908.1567 238.0087 319.1254 256.8234 -4237.4703 -2508.9609 -1398.4950 89.1584 107.8323 -1184.4973 GINC-INSTRUMENT5 MEDEA 2021-05-25T00:00:00.000 0 Benzo_Me_bicyclo-H2 NBO 0 1 Version=AM64L-G09RevD.01 HF=-704.9074994 RMSD=3.316e-09 Dipole=1.2658262,-3.6076534,-0.4328158 Quadrupole=25.2273545,-21.0077091,-4.2196455,-33.8124044,-5.9969525,0.5953338 PG=C01 [X(C16H26B1N1)] 0 0.530006 0.241711 1.124934 0 1.571446 0.178146 0.827362 0 2.334603 1.336664 0.743023 0 2.129524 -1.062508 0.534654 0 3.686543 1.332535 0.362406 0 1.861834 2.280097 0.98357 0 3.46541 -1.126703 0.167037 0 1.536582 -1.967448 0.595703 0 4.187892 0.055141 0.093687 0 3.924059 -2.084444 -0.057148 0 5.861262 -0.449668 -1.668497 0 5.225811 0.131537 -2.332384 0 6.910662 -0.287388 -1.914243 0 5.618233 -1.508583 -1.753031 0 6.442798 -0.741824 0.71238 0 6.152868 -1.791468 0.716939 0 7.493102 -0.645297 0.438158 0 6.269256 -0.302012 1.692904 0 5.619498 -0.001385 -0.275993 0 5.806587 2.282033 0.56336 0 5.888377 1.010757 -0.172477 0 4.653786 2.640201 0.187142 0 4.320296 3.997356 1.029779 0 4.765566 3.12629 -1.375834 0 3.045144 4.717909 0.536133 0 4.166905 3.779079 2.096644 0 5.562347 4.906269 0.933074 0 3.410587 3.70304 -1.823289 0 4.979487 2.293121 -2.064466 0 5.950687 4.10404 -1.507425 0 2.912647 4.893775 -0.989678 0 2.97171 5.709822 1.005782 0 2.168815 4.169064 0.895323 0 6.39948 4.387978 1.4173 0 5.407393 5.838427 1.496005 0 5.970528 5.274142 -0.504358 0 3.446278 4.010187 -2.878548 0 2.667856 2.89582 -1.766861 0 6.869425 3.518756 -1.365072 0 6.006655 4.517315 -2.525505 0 1.861133 5.085599 -1.234902 0 3.448692 5.792458 -1.303223 0 5.318738 6.073077 -0.8656 0 6.977224 5.709126 -0.490525 Gaussian 16 GINC-IRENE3788 ZOUBRITL Me_bicyclo-H2 DZ ES64L-G16RevC.01 24-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 216.9888999999999 0 1 AuxInfo=1/0/N:11,15,2,4,31,36,25,28,27,30,3,7,23,24,5,9,22,19/E:(1,2)(5,6)(7,8,9,10)(13,14)/CRV:3.3,4.3,11.3,12.3,15.3,16.3,17.4,18.4/rA:44nHC3C3C3C3HC3HC3HCHHHCHHHN4HHB4CCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s19;s5s20;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s27;s27;s27s30;s28;s28;s30;s30;s31;s31;s36;s36;/rC:.4441,.4087,.233;1.523,.3007,.1934;2.3266,1.4268,.0777;2.0902,-.9709,.2609;3.7277,1.3507,.0196;1.8578,2.4047,.0301;3.4699,-1.0992,.2113;1.4651,-1.8515,.3516;4.234,.0546,.0924;3.9292,-2.0813,.2623;6.1875,-.6272,-1.2559;5.7299,-.0751,-2.0739;7.2725,-.5352,-1.3009;5.8972,-1.6762,-1.307;6.3223,-.6822,1.2105;6.0415,-1.7337,1.2522;7.4058,-.5907,1.1368;5.9619,-.1659,2.0983;5.7066,-.0461,.0231;5.8465,2.3936,.2404;5.9677,.9778,.0423;4.6818,2.6667,-.1847;4.6467,3.7675,.9328;4.4824,3.2816,-1.619;3.2491,4.4356,.8836;4.781,3.3508,1.9354;5.8303,4.7311,.661;3.0843,3.9507,-1.6458;4.5003,2.5343,-2.4216;5.6658,4.2519,-1.8696;2.8074,4.9382,-.5006;3.2127,5.266,1.5994;2.5168,3.6991,1.2383;6.7588,4.184,.8689;5.8017,5.5604,1.3786;5.903,5.2967,-.7668;2.9368,4.4581,-2.6072;2.3322,3.1518,-1.6065;6.5754,3.6466,-1.9774;5.5263,4.7625,-2.8306;1.7331,5.1493,-.4723;3.2856,5.8948,-.7164;5.1897,6.1149,-.876;6.8897,5.7474,-.9176; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_bicyclo-H2.log NProcShared=64 Mem=60GB Chk=Me_bicyclo-H2_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_bicyclo-H2 DZ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 28 28 30 30 30 31 31 36 36 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 31 37 38 36 39 40 41 42 43 44 1.085 1.3883 1.394 1.4043 1.0855 1.3865 1.0837 1.3933 1.6383 1.389 1.0854 1.4777 1.0879 1.0898 1.0897 1.4848 1.0892 1.0898 1.0884 1.481 1.0568 1.2695 1.569 1.5733 1.5499 1.094 1.5503 1.5502 1.0967 1.5507 1.5374 1.097 1.0975 1.0975 1.097 1.5374 1.5373 1.0971 1.0979 1.5376 1.0979 1.0971 1.0952 1.091 1.0909 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 23 23 23 34 34 35 24 24 24 31 31 37 24 24 24 36 36 39 25 25 25 28 28 41 27 27 27 30 30 43 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 30 30 30 30 30 30 31 31 31 31 31 31 36 36 36 36 36 36 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 31 37 38 37 38 38 36 39 40 39 40 40 28 41 42 41 42 42 30 43 44 43 44 44 119.8646 119.5798 120.5556 122.483 118.9705 118.5466 119.1826 120.7016 120.1158 114.2517 122.8657 122.827 118.2661 120.2093 121.5243 125.2607 115.0303 119.7074 110.1793 109.948 108.2352 110.1554 108.9639 109.3212 109.8691 109.9598 109.7666 110.1515 108.8463 108.2176 112.9431 113.9529 100.3242 112.8255 108.3464 107.3877 108.6459 117.4981 110.7217 86.1573 120.3759 111.8542 107.458 112.4975 107.1053 107.7023 114.5196 107.6782 107.3839 113.502 107.1654 107.2248 114.5461 107.1965 115.3771 109.5993 107.5872 109.3008 108.5854 105.9612 107.6247 109.5877 115.3109 105.9661 108.6193 109.3087 115.2672 109.6341 107.6461 109.3572 108.5052 106.0126 115.2759 107.6454 109.6133 108.5006 109.3675 106.0196 114.1367 108.7563 109.8017 108.6473 109.6935 105.4299 114.1327 109.7572 108.7753 109.6926 108.6495 105.4619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 25 25 25 26 26 26 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 29 29 29 23 23 23 32 32 32 33 33 33 23 23 23 34 34 34 35 35 35 24 24 24 37 37 37 38 38 38 24 24 24 39 39 39 40 40 40 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 36 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 36 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 31 37 38 31 37 38 31 37 38 36 39 40 36 39 40 36 39 40 28 41 42 28 41 42 28 41 42 30 43 44 30 43 44 30 43 44 25 41 42 25 41 42 25 41 42 27 43 44 27 43 44 27 43 44 -179.9005 0.0993 0.171 -179.8292 -179.9143 0.0445 0.0145 179.9732 -0.1961 177.1599 179.8041 -2.8399 -0.1529 -179.9866 179.8881 0.0543 0.0497 179.5851 -177.3075 2.2279 158.3185 62.8152 -67.3952 -24.5505 -120.0538 109.7359 0.1228 -179.3925 179.9543 0.439 -109.0088 120.5252 6.1126 70.5544 -59.9116 -174.3242 51.8236 -177.1444 -58.3832 171.6421 -57.3259 61.4354 -67.9225 63.1095 -178.1292 67.4285 -63.0957 177.5865 -172.2885 57.1873 -62.1305 -52.5814 176.8945 57.5766 -68.2547 50.1217 168.2438 -177.2983 -58.9219 59.2002 61.4289 179.8052 -62.0727 71.5744 -46.7526 -164.9001 -160.2585 81.4145 -36.733 -61.5513 -179.8783 61.9741 -51.7152 -175.5793 69.6444 -173.144 62.9919 -51.7844 67.1234 -56.7407 -171.517 -69.2354 175.9684 52.1523 171.7275 56.9313 -66.8848 51.9815 -62.8147 173.3692 51.8816 175.7672 -69.3461 174.195 -61.9195 52.9672 -66.9973 56.8882 171.7749 -51.8339 69.3933 -175.7229 67.168 -171.6048 -56.7211 -174.0083 -52.7812 62.1026 44.2193 165.6982 -79.4101 168.24 -70.2811 44.6107 -76.5997 44.8792 159.771 -44.426 79.1646 -165.919 76.4225 -159.9869 -45.0705 -168.3887 -44.7981 70.1183 -44.3353 -165.8744 79.3524 -168.3665 70.0944 -44.6788 76.4258 -45.1133 -159.8866 44.2748 -79.3507 165.8372 -76.4879 159.8866 45.0746 168.2931 44.6676 -70.1445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 18 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00284 0.00374 0.00489 0.00588 0.00649 0.00937 0.01059 0.01589 0.01842 0.01996 0.02108 0.02147 0.02168 0.02201 0.02223 0.02233 0.02243 0.02311 0.02480 0.02663 0.03397 0.03468 0.03805 0.03908 0.04013 0.04317 0.04483 0.04527 0.04644 0.04699 0.04808 0.04852 0.04954 0.05069 0.05194 0.05247 0.05406 0.05986 0.05994 0.06104 0.06141 0.06493 0.06711 0.06824 0.07214 0.08103 0.08214 0.08614 0.08711 0.08719 0.08743 0.08802 0.08959 0.09645 0.10169 0.12059 0.12470 0.12633 0.15435 0.15761 0.15963 0.15994 0.16001 0.16003 0.16012 0.16023 0.16072 0.16169 0.16313 0.16647 0.17697 0.19300 0.19694 0.20052 0.20515 0.21752 0.22029 0.22745 0.23541 0.24200 0.24811 0.25750 0.25865 0.26617 0.27618 0.27975 0.28044 0.28426 0.28990 0.30513 0.33767 0.33925 0.33955 0.34003 0.34015 0.34042 0.34062 0.34190 0.34207 0.34216 0.34306 0.34363 0.34410 0.34665 0.34707 0.34841 0.34847 0.34853 0.34899 0.34989 0.35073 0.35312 0.35360 0.35397 0.35553 0.36184 0.36389 0.38136 0.41829 0.43628 0.45687 0.46403 0.47531 0.47632 1.00393 -7.39137317e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 2.05251 2.62976 2.63343 2.65804 2.04784 2.62426 2.05004 2.64790 3.09338 2.62635 2.05353 2.79506 2.05744 2.06160 2.06164 2.80284 2.06024 2.06120 2.05885 2.80385 2.00530 2.39676 3.08909 3.09910 2.92145 2.08013 2.91666 2.91056 2.08555 2.91535 2.91641 2.08061 2.07157 2.07563 2.08071 2.91009 2.90693 2.07994 2.07720 2.91441 2.07773 2.08104 2.07459 2.06699 2.06725 2.07482 2.08812 2.08896 2.10611 2.14629 2.06364 2.07326 2.07511 2.10982 2.09825 1.97949 2.20418 2.09870 2.06670 2.09917 2.11731 2.19267 2.01454 2.07597 1.92249 1.91981 1.89009 1.92043 1.90176 1.90886 1.91816 1.91983 1.91631 1.92210 1.89995 1.88711 1.98189 1.97956 1.74878 1.96801 1.90995 1.85708 1.86497 2.08407 1.96004 1.82871 1.87770 1.83579 1.97179 1.94689 1.86685 1.86183 1.95010 1.86455 1.90435 1.96062 1.89732 1.84995 1.99854 1.85389 2.02547 1.91985 1.89626 1.88883 1.89288 1.83049 1.88525 1.93424 1.99763 1.85546 1.89774 1.88804 2.00393 1.93661 1.87966 1.88960 1.89780 1.84977 2.02001 1.86859 1.93836 1.88490 1.89240 1.85145 2.00735 1.90146 1.91106 1.90224 1.89877 1.83514 2.00665 1.90223 1.90424 1.90987 1.89858 1.83443 -3.14034 -0.00171 0.00028 3.13891 -3.13840 0.00201 0.00417 -3.13860 -0.00319 3.09476 3.14138 -0.04386 -0.00532 3.14073 3.13745 0.00030 0.00192 -3.13534 -3.09895 0.04697 2.63903 0.57133 -1.58920 -0.54893 -2.61662 1.50602 0.00230 3.13943 3.13940 -0.00667 -1.94284 2.06364 0.09156 1.20278 -1.07393 -3.04601 0.88004 -3.12070 -1.05752 2.97125 -1.02948 1.03370 -1.21206 1.07039 3.13357 1.16214 -1.12149 3.06779 -3.02054 0.97902 -1.11489 -0.93256 3.06700 0.97309 -1.22737 0.86991 2.90291 2.96959 -1.21631 0.81668 0.99236 3.08965 -1.16054 1.21012 -0.83600 -2.88250 -3.02568 1.21138 -0.83512 -1.08314 -3.12926 1.10742 -0.80739 -2.95852 1.33007 -2.95272 1.17933 -0.81526 1.29874 -0.85240 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0.00002 0.00003 0.00004 0.00003 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 0.00003 0.00003 2.05251 2.62975 2.63343 2.65805 2.04784 2.62426 2.05004 2.64790 3.09337 2.62635 2.05353 2.79506 2.05744 2.06160 2.06164 2.80283 2.06024 2.06120 2.05885 2.80384 2.00533 2.39677 3.08909 3.09909 2.92145 2.08013 2.91666 2.91056 2.08555 2.91535 2.91641 2.08061 2.07157 2.07562 2.08071 2.91008 2.90693 2.07994 2.07720 2.91441 2.07773 2.08104 2.07459 2.06699 2.06725 2.07482 2.08812 2.08896 2.10611 2.14628 2.06364 2.07326 2.07511 2.10982 2.09825 1.97950 2.20417 2.09870 2.06670 2.09918 2.11730 2.19266 2.01455 2.07597 1.92249 1.91981 1.89009 1.92043 1.90176 1.90885 1.91816 1.91983 1.91632 1.92210 1.89995 1.88711 1.98188 1.97956 1.74879 1.96801 1.90993 1.85709 1.86497 2.08408 1.96005 1.82869 1.87769 1.83579 1.97178 1.94689 1.86686 1.86183 1.95010 1.86455 1.90434 1.96062 1.89732 1.84996 1.99854 1.85390 2.02547 1.91984 1.89625 1.88883 1.89290 1.83048 1.88525 1.93424 1.99763 1.85546 1.89775 1.88805 2.00394 1.93661 1.87965 1.88959 1.89780 1.84977 2.02000 1.86860 1.93836 1.88490 1.89241 1.85144 2.00736 1.90146 1.91105 1.90223 1.89876 1.83514 2.00664 1.90223 1.90424 1.90988 1.89858 1.83443 -3.14033 -0.00171 0.00028 3.13890 -3.13842 0.00201 0.00416 -3.13860 -0.00317 3.09476 3.14141 -0.04384 -0.00531 3.14074 3.13744 0.00031 0.00190 -3.13540 -3.09897 0.04693 2.63917 0.57149 -1.58907 -0.54879 -2.61648 1.50615 0.00231 3.13946 3.13940 -0.00663 -1.94282 2.06366 0.09156 1.20277 -1.07394 -3.04604 0.87996 -3.12077 -1.05759 2.97118 -1.02956 1.03362 -1.21213 1.07032 3.13350 1.16207 -1.12154 3.06775 -3.02060 0.97897 -1.11492 -0.93263 3.06694 0.97305 -1.22737 0.86992 2.90291 2.96959 -1.21631 0.81669 0.99238 3.08967 -1.16052 1.21014 -0.83598 -2.88249 -3.02567 1.21139 -0.83512 -1.08315 -3.12927 1.10741 -0.80739 -2.95851 1.33009 -2.95271 1.17934 -0.81523 1.29874 -0.85239 -2.84696 -1.10340 -3.12941 1.01298 3.01353 0.98752 -1.15327 0.98345 -1.04256 3.09984 1.01793 -3.11579 -1.09857 3.13289 -1.00082 1.01640 -1.11269 1.03677 3.05400 -0.89833 1.20388 -3.06551 1.23611 -2.94487 -0.93107 -3.01174 -0.90954 1.10426 0.66290 2.80390 -1.48102 2.83013 -1.31205 0.68621 -1.47635 0.66466 2.66292 -0.77537 1.37576 -2.91324 1.33412 -2.79794 -0.80375 -2.94100 -0.78987 1.20431 -0.78123 -2.92182 1.36926 -2.95566 1.18694 -0.80517 1.32532 -0.81527 -2.80738 0.71505 -1.43200 2.85596 -1.37831 2.75782 0.76260 2.90591 0.75886 -1.23636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000524 0.000097 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.035691e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 28 28 30 30 30 31 31 36 36 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 31 37 38 36 39 40 41 42 43 44 1.0861 1.3916 1.3936 1.4066 1.0837 1.3887 1.0848 1.4012 1.6369 1.3898 1.0867 1.4791 1.0888 1.091 1.091 1.4832 1.0902 1.0907 1.0895 1.4837 1.0612 1.2683 1.6347 1.64 1.546 1.1008 1.5434 1.5402 1.1036 1.5427 1.5433 1.101 1.0962 1.0984 1.1011 1.54 1.5383 1.1007 1.0992 1.5422 1.0995 1.1012 1.0978 1.0938 1.0939 1.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 23 23 23 34 34 35 24 24 24 31 31 37 24 24 24 36 36 39 25 25 25 28 28 41 27 27 27 30 30 43 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 30 30 30 30 30 30 31 31 31 31 31 31 36 36 36 36 36 36 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 31 37 38 37 38 38 36 39 40 39 40 40 28 41 42 41 42 42 30 43 44 43 44 44 119.6405 119.6885 120.6711 122.9731 118.2377 118.789 118.8951 120.884 120.2209 113.4164 126.2902 120.2467 118.4129 120.2738 121.3127 125.6306 115.4249 118.9441 110.1505 109.9968 108.2942 110.0325 108.963 109.3694 109.9027 109.9984 109.7965 110.1284 108.8592 108.1236 113.5541 113.4202 100.1976 112.7589 109.4318 106.4029 106.8549 119.4083 112.3022 104.7771 107.5845 105.1828 112.9751 111.5488 106.9627 106.6748 111.7324 106.8309 109.1112 112.3353 108.7085 105.9945 114.5077 106.2202 116.0507 109.999 108.6477 108.2219 108.4542 104.8791 108.0167 110.8239 114.4557 106.3102 108.7327 108.1769 114.8165 110.9595 107.6964 108.266 108.7361 105.9841 115.7379 107.0625 111.0599 107.9969 108.4267 106.08 115.0126 108.9454 109.4956 108.9901 108.7913 105.1458 114.9725 108.9898 109.105 109.4276 108.7804 105.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 25 25 25 26 26 26 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 29 29 29 23 23 23 32 32 32 33 33 33 23 23 23 34 34 34 35 35 35 24 24 24 37 37 37 38 38 38 24 24 24 39 39 39 40 40 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 36 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 31 37 38 31 37 38 31 37 38 36 39 40 36 39 40 36 39 40 28 41 42 28 41 42 28 41 42 30 43 44 30 43 44 30 43 44 25 41 42 25 41 42 25 41 42 27 43 44 27 43 44 27 43 -179.928 -0.0979 0.016 179.8462 -179.8172 0.1154 0.2388 -179.8287 -0.1827 177.3165 179.988 -2.5128 -0.3046 179.9504 179.7624 0.0174 0.1098 -179.642 -177.557 2.6912 151.2051 32.735 -91.0547 -31.4515 -149.9215 86.2888 0.132 179.8758 179.8743 -0.3819 -111.3163 118.2377 5.2457 68.9143 -61.5318 -174.5237 50.4223 -178.8028 -60.5913 170.2402 -58.985 59.2266 -69.4459 61.329 179.5406 66.5857 -64.2566 175.7715 -173.0641 56.0936 -63.8783 -53.4318 175.7259 55.754 -70.3234 49.8424 166.3244 170.1447 -69.6895 46.7925 56.8581 177.0239 -66.4941 69.335 -47.8993 -165.1551 -173.3587 69.407 -47.8489 -62.0592 -179.2935 63.4506 -46.2602 -169.511 76.2076 -169.1785 67.5707 -46.7107 74.4121 -48.8387 -163.1201 -63.2199 -179.3021 58.0397 172.6626 56.5803 -66.0778 56.348 -59.7342 177.6076 58.3241 -178.5204 -62.9418 179.503 -57.3416 58.2371 -63.7517 59.4038 174.9824 -51.4697 68.9777 -175.64 70.8252 -168.7273 -53.345 -172.5591 -52.1116 63.2707 37.9828 160.6531 -84.8549 162.1565 -75.1732 39.3188 -84.5869 38.0835 152.5755 -44.4241 78.8268 -166.9148 76.4406 -160.3084 -46.05 -168.5057 -45.2547 69.0037 -44.7629 -167.4092 78.4508 -169.3485 68.0052 -46.1347 75.9331 -46.7133 -160.8532 40.9672 -82.05 163.6322 -78.9731 158.0097 43.6919 166.4949 43.4777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.9888999999999 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149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 H 1S|2S|3PX|3PY|3PZ|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 H 1S|2S|3PX|3PY|3PZ|43 H 1S|2S|3PX|3PY|3PZ|44 H 1S|2S|3PX|3PY|3PZ 0.53375 0.32750 0.00746 0.00192 0.00258 1.99657 0.67985 0.74608 0.76042 0.55140 0.48936 0.24625 0.17642 0.42885 0.00276 0.00229 0.00665 0.01359 0.01012 1.99665 0.67902 0.75512 0.74860 0.55421 0.52639 0.20939 0.26429 0.42560 0.00275 0.00483 0.00313 0.01094 0.01425 1.99650 0.67639 0.74673 0.75011 0.57130 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 H 1S|2S|3PX|3PY|3PZ|43 H 1S|2S|3PX|3PY|3PZ|44 H 1S|2S|3PX|3PY|3PZ 0.53317 0.32649 0.00725 0.00187 0.00282 1.99656 0.67987 0.73627 0.75977 0.56002 0.48873 0.25488 0.17389 0.41721 0.00268 0.00283 0.00682 0.01300 0.00992 1.99660 0.67838 0.74480 0.74720 0.56286 0.53299 0.22501 0.25056 0.42817 0.00287 0.00480 0.00372 0.01040 0.01374 1.99650 0.67649 0.73818 0.74974 0.57881 0.50451 0.21411 0.24460 0.42408 0.00329 0.00515 0.00380 0.01059 0.01210 1.99719 0.68168 0.74883 0.77187 0.50138 0.54063 0.13820 0.14846 0.33762 0.00295 0.00519 0.00621 0.01148 0.00813 0.53305 0.34563 0.00290 0.00706 0.00273 1.99652 0.67627 0.75134 0.73727 0.58423 0.46626 0.22205 0.20846 0.43174 0.00310 0.00613 0.00409 0.00926 0.01214 0.53249 0.32413 0.00364 0.00578 0.00273 1.99663 0.67652 0.60165 0.79754 0.64300 0.44909 0.12224 0.16969 0.43230 0.00403 0.00575 0.00775 0.02043 0.01375 0.53049 0.33344 0.00292 0.00645 0.00293 1.99643 0.65975 0.74884 0.73950 0.60338 0.58664 0.35508 0.34459 0.16267 0.01280 0.00671 0.00786 0.00927 0.00368 0.52146 0.27462 0.00374 0.00389 0.00361 0.52587 0.29133 0.00690 0.00226 0.00177 0.52509 0.29548 0.00253 0.00685 0.00158 1.99641 0.65889 0.70285 0.70963 0.67990 0.58664 0.29423 0.30610 0.26749 0.00919 0.00739 0.00789 0.01088 0.00504 0.52503 0.29380 0.00230 0.00688 0.00184 0.52584 0.29107 0.00697 0.00204 0.00191 0.52246 0.27263 0.00205 0.00266 0.00623 1.99721 0.76585 0.83110 0.88744 0.80267 0.83473 0.43927 0.47587 0.40057 0.01160 0.01134 0.00694 0.01045 0.00650 0.52634 0.69338 0.00306 0.00154 0.00161 0.46124 0.18219 0.00410 0.02149 0.00385 1.99734 0.50354 0.47946 0.54171 0.55487 0.25527 0.10780 0.12516 0.18793 0.01451 0.00530 0.01125 0.00940 0.01429 1.99740 0.64162 0.65158 0.71451 0.69779 0.59309 0.21777 0.32721 0.30416 0.01100 0.00389 0.00383 0.00601 0.00999 1.99734 0.64482 0.65580 0.66342 0.74073 0.57454 0.22145 0.27073 0.33214 0.00534 0.00500 0.00876 0.00711 0.00901 1.99692 0.65006 0.69873 0.69483 0.67929 0.57210 0.30033 0.31610 0.26887 0.00863 0.00690 0.00798 0.00744 0.00747 0.53422 0.40204 0.00224 0.00328 0.00642 1.99696 0.65166 0.69747 0.69585 0.67854 0.56642 0.29919 0.29765 0.27514 0.00691 0.00693 0.00977 0.00734 0.00787 1.99692 0.65050 0.69816 0.69022 0.68703 0.56574 0.29221 0.28470 0.30381 0.01113 0.00403 0.00675 0.00533 0.01156 0.53670 0.42745 0.00237 0.00492 0.00477 1.99688 0.65146 0.69428 0.69056 0.68630 0.56253 0.30318 0.27225 0.29650 0.00986 0.00280 0.00972 0.00570 0.01064 1.99686 0.64937 0.70080 0.69472 0.68640 0.56750 0.31964 0.30310 0.25776 0.01028 0.00485 0.00798 0.00780 0.00663 0.53172 0.37894 0.00227 0.00581 0.00309 0.53525 0.36739 0.00493 0.00371 0.00284 0.53215 0.37256 0.00481 0.00349 0.00291 0.53280 0.38278 0.00228 0.00533 0.00349 1.99686 0.64965 0.70195 0.69141 0.68815 0.56843 0.32305 0.30038 0.25778 0.01018 0.00433 0.00865 0.00455 0.00988 0.53260 0.38023 0.00223 0.00263 0.00625 0.53069 0.37244 0.00422 0.00475 0.00238 0.53293 0.38254 0.00527 0.00353 0.00240 0.53232 0.38182 0.00226 0.00285 0.00599 0.53299 0.36591 0.00638 0.00244 0.00233 0.53339 0.35637 0.00376 0.00532 0.00253 0.53321 0.35767 0.00437 0.00468 0.00257 0.53309 0.36730 0.00600 0.00295 0.00220 Mulliken charges: 1 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 H C C C C H C H C H C H H H C H H H N H H B C C C H C C H C C H H H H C H H H H H H H H 0.128405 -0.102445 -0.202101 -0.161964 0.100188 0.108631 -0.108846 0.131226 0.059631 0.123762 -0.237188 0.192669 0.171869 0.168473 -0.242508 0.170145 0.172163 0.193970 -0.481556 -0.225927 0.327133 0.192168 -0.179851 -0.136197 -0.215652 0.051790 -0.197676 -0.208121 0.023796 -0.192671 -0.213700 0.078178 0.085883 0.084084 0.073319 -0.215242 0.076058 0.085518 0.073332 0.074747 0.089943 0.098624 0.097492 0.088449 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 63 64 65 66 67 68 69 70 71 72 O O O O O V V V V V -0.329996 -0.328102 -0.315485 -0.302576 -0.274103 0.062081 0.072005 0.130477 0.162898 0.171221 1.197507 1.168906 1.321876 1.259907 1.270608 1.364457 1.351949 0.988337 1.094729 1.023335 6.998459637704D+02 3.1239 -9.1648 -0.6959 9.7075 -75.9894 -137.3827 -114.9842 -45.3677 -5.5992 0.8335 33.4627 -27.9306 -5.5321 -45.3677 -5.5992 0.8335 -1144.4429 -852.1895 47.0083 -605.1262 -481.9636 -12.1735 -483.1420 -258.6806 17.9848 2.3543 -11869.1101 -7488.8667 -869.6156 -4552.8486 186.8903 -3820.5746 253.7604 322.2891 270.4993 -4168.6633 -2463.9098 -1370.5076 97.0692 112.0666 -1157.2997 0 -704.7639093 5.052E-9 2.399E-6 24.878718,-20.7657236,-4.1129944,-33.729757,-4.1628503,0.6197077 C01 [X(C16H26B1N1)] 1.2290273 -3.6056948 -0.2737929 -0.000001919 -0.000000420 -0.000006661 -0.000001058 0.000000849 -0.000005030 -0.000002161 0.000000139 -0.000003232 -0.000001003 -0.000000153 -0.000005545 -0.000002627 -0.000002399 -0.000001944 -0.000000896 -0.000000973 -0.000003589 -0.000003605 -0.000000768 -0.000003698 -0.000001939 -0.000000053 -0.000007086 0.000001983 0.000000939 -0.000002724 -0.000000735 0.000000022 -0.000004030 0.000001227 0.000002050 0.000000835 0.000001896 0.000000606 -0.000000064 0.000001443 0.000001323 0.000001113 0.000001345 0.000000711 -0.000000257 -0.000003341 -0.000000599 -0.000002753 -0.000001965 -0.000001617 -0.000000510 -0.000001283 -0.000001323 0.000001595 -0.000002885 -0.000002044 0.000000304 -0.000002490 -0.000004428 -0.000001153 -0.000000084 -0.000003030 0.000001271 0.000003932 0.000006111 0.000000353 -0.000004267 -0.000000394 0.000001644 -0.000002068 0.000000455 0.000000432 0.000005391 0.000001120 0.000000813 -0.000000172 -0.000000840 -0.000001330 -0.000001938 -0.000002055 0.000001309 -0.000000080 -0.000001494 0.000001695 0.000001798 0.000001729 0.000000776 0.000001726 0.000002231 0.000000064 0.000000690 -0.000000293 0.000003515 0.000001661 0.000000509 0.000002142 -0.000000593 -0.000000906 0.000001318 -0.000000488 -0.000000023 -0.000000398 -0.000001899 -0.000001740 0.000004336 -0.000001477 -0.000001396 0.000004389 0.000000476 -0.000000503 0.000005535 0.000003673 0.000002588 0.000000015 0.000001994 0.000001446 -0.000001656 0.000002336 0.000000247 0.000003975 0.000003341 0.000001059 0.000003942 0.000001766 0.000001038 -0.000001475 0.000002408 0.000001269 0.000001617 0.000000850 0.000000827 0.000004089 0.000001037 0.000000181 0.000006058 216.9888999999999 AuxInfo=1/0/N:11,15,2,4,31,36,25,28,27,30,3,7,23,24,5,9,22,19/E:(1,2)(5,6)(7,8,9,10)(13,14)/CRV:3.3,4.3,11.3,12.3,15.3,16.3,17.4,18.4/rA:44nHC3C3C3C3HC3HC3HCHHHCHHHN4HHB4CCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s19;s5s20;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s27;s27;s27s30;s28;s28;s30;s30;s31;s31;s36;s36;/rC:.4948,.2544,.9554;1.5513,.1815,.7143;2.3188,1.339,.6272;2.1243,-1.0696,.4941;3.691,1.3263,.3185;1.8324,2.2912,.8034;3.4774,-1.1439,.1907;1.5286,-1.974,.5584;4.2036,.0385,.1131;3.9474,-2.108,.0157;5.926,-.4564,-1.5985;5.3257,.1536,-2.2714;6.9872,-.3132,-1.8072;5.6614,-1.5087,-1.7128;6.4389,-.7803,.7965;6.1538,-1.8324,.7781;7.4982,-.6783,.5576;6.2336,-.3558,1.7787;5.6463,-.0272,-.2066;5.8273,2.2791,.462;5.9108,.994,-.0921;4.6551,2.6364,.1351;4.3648,3.9773,1.0239;4.7108,3.1554,-1.4196;3.0748,4.7156,.5986;4.254,3.7379,2.0925;5.6093,4.8811,.8951;3.3436,3.7534,-1.8009;4.8911,2.3309,-2.1308;5.8997,4.1262,-1.5749;2.883,4.926,-.9182;3.0235,5.6986,1.0918;2.2108,4.1619,.9841;6.4635,4.3475,1.3335;5.4859,5.8034,1.4836;5.9627,5.2772,-.5504;3.339,4.0883,-2.8494;2.5974,2.9489,-1.7368;6.8181,3.5303,-1.4733;5.9274,4.5591,-2.5871;1.8229,5.1292,-1.1187;3.4116,5.8312,-1.2309;5.299,6.0858,-.8703;6.9712,5.7111,-.5678; Gaussian 16 GINC-IRENE3788 ZOUBRITL Me_bicyclo-H2 DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.9888999999999 AuxInfo=1/0/N:11,15,2,4,31,36,25,28,27,30,3,7,23,24,5,9,22,19/E:(1,2)(5,6)(7,8,9,10)(13,14)/CRV:3.3,4.3,11.3,12.3,15.3,16.3,17.4,18.4/rA:44nHC3C3C3C3HC3HC3HCHHHCHHHN4HHB4CCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s19;s5s20;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s27;s27;s27s30;s28;s28;s30;s30;s31;s31;s36;s36;/rC:.4948,.2544,.9554;1.5513,.1815,.7143;2.3188,1.339,.6272;2.1243,-1.0696,.4941;3.691,1.3263,.3185;1.8324,2.2912,.8034;3.4774,-1.1439,.1907;1.5286,-1.974,.5584;4.2036,.0385,.1131;3.9474,-2.108,.0157;5.926,-.4564,-1.5985;5.3257,.1536,-2.2714;6.9872,-.3132,-1.8072;5.6614,-1.5087,-1.7128;6.4389,-.7803,.7965;6.1538,-1.8324,.7781;7.4982,-.6783,.5576;6.2336,-.3558,1.7787;5.6463,-.0272,-.2066;5.8273,2.2791,.462;5.9108,.994,-.0921;4.6551,2.6364,.1351;4.3648,3.9773,1.0239;4.7108,3.1554,-1.4196;3.0748,4.7156,.5986;4.254,3.7379,2.0925;5.6093,4.8811,.8951;3.3436,3.7534,-1.8009;4.8911,2.3309,-2.1308;5.8997,4.1262,-1.5749;2.883,4.926,-.9182;3.0235,5.6986,1.0918;2.2108,4.1619,.9841;6.4635,4.3475,1.3335;5.4859,5.8034,1.4836;5.9627,5.2772,-.5504;3.339,4.0883,-2.8494;2.5974,2.9489,-1.7368;6.8181,3.5303,-1.4733;5.9274,4.5591,-2.5871;1.8229,5.1292,-1.1187;3.4116,5.8312,-1.2309;5.299,6.0858,-.8703;6.9712,5.7111,-.5678; Me_bicyclo-H2 DZ Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 28 28 30 30 30 31 31 36 36 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 31 37 38 36 39 40 41 42 43 44 1.0861 1.3916 1.3936 1.4066 1.0837 1.3887 1.0848 1.4012 1.6369 1.3898 1.0867 1.4791 1.0888 1.091 1.091 1.4832 1.0902 1.0907 1.0895 1.4837 1.0612 1.2683 1.6347 1.64 1.546 1.1008 1.5434 1.5402 1.1036 1.5427 1.5433 1.101 1.0962 1.0984 1.1011 1.54 1.5383 1.1007 1.0992 1.5422 1.0995 1.1012 1.0978 1.0938 1.0939 1.0979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 23 23 23 34 34 35 24 24 24 31 31 37 24 24 24 36 36 39 25 25 25 28 28 41 27 27 27 30 30 43 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 30 30 30 30 30 30 31 31 31 31 31 31 36 36 36 36 36 36 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 31 37 38 37 38 38 36 39 40 39 40 40 28 41 42 41 42 42 30 43 44 43 44 44 119.6405 119.6885 120.6711 122.9731 118.2377 118.789 118.8951 120.884 120.2209 113.4164 126.2902 120.2467 118.4129 120.2738 121.3127 125.6306 115.4249 118.9441 110.1505 109.9968 108.2942 110.0325 108.963 109.3694 109.9027 109.9984 109.7965 110.1284 108.8592 108.1236 113.5541 113.4202 100.1976 112.7589 109.4318 106.4029 106.8549 119.4083 112.3022 104.7771 107.5845 105.1828 112.9751 111.5488 106.9627 106.6748 111.7324 106.8309 109.1112 112.3353 108.7085 105.9945 114.5077 106.2202 116.0507 109.999 108.6477 108.2219 108.4542 104.8791 108.0167 110.8239 114.4557 106.3102 108.7327 108.1769 114.8165 110.9595 107.6964 108.266 108.7361 105.9841 115.7379 107.0625 111.0599 107.9969 108.4267 106.08 115.0126 108.9454 109.4956 108.9901 108.7913 105.1458 114.9725 108.9898 109.105 109.4276 108.7804 105.1052 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 25 25 25 26 26 26 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 29 29 29 23 23 23 32 32 32 33 33 33 23 23 23 34 34 34 35 35 35 24 24 24 37 37 37 38 38 38 24 24 24 39 39 39 40 40 40 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 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39 40 36 39 40 36 39 40 28 41 42 28 41 42 28 41 42 30 43 44 30 43 44 30 43 44 25 41 42 25 41 42 25 41 42 27 43 44 27 43 44 27 43 44 -179.928 -0.0979 0.016 179.8462 -179.8172 0.1154 0.2388 -179.8287 -0.1827 177.3165 179.988 -2.5128 -0.3046 179.9504 179.7624 0.0174 0.1098 -179.642 -177.557 2.6912 151.2051 32.735 -91.0547 -31.4515 -149.9215 86.2888 0.132 179.8758 179.8743 -0.3819 -111.3163 118.2377 5.2457 68.9143 -61.5318 -174.5237 50.4223 -178.8028 -60.5913 170.2402 -58.985 59.2266 -69.4459 61.329 179.5406 66.5857 -64.2566 175.7715 -173.0641 56.0936 -63.8783 -53.4318 175.7259 55.754 -70.3234 49.8424 166.3244 170.1447 -69.6895 46.7925 56.8581 177.0239 -66.4941 69.335 -47.8993 -165.1551 -173.3587 69.407 -47.8489 -62.0592 -179.2935 63.4506 -46.2602 -169.511 76.2076 -169.1785 67.5707 -46.7107 74.4121 -48.8387 -163.1201 -63.2199 -179.3021 58.0397 172.6626 56.5803 -66.0778 56.348 -59.7342 177.6076 58.3241 -178.5204 -62.9418 179.503 -57.3416 58.2371 -63.7517 59.4038 174.9824 -51.4697 68.9777 -175.64 70.8252 -168.7273 -53.345 -172.5591 -52.1116 63.2707 37.9828 160.6531 -84.8549 162.1565 -75.1732 39.3188 -84.5869 38.0835 152.5755 -44.4241 78.8268 -166.9148 76.4406 -160.3084 -46.05 -168.5057 -45.2547 69.0037 -44.7629 -167.4092 78.4508 -169.3485 68.0052 -46.1347 75.9331 -46.7133 -160.8532 40.9672 -82.05 163.6322 -78.9731 158.0097 43.6919 166.4949 43.4777 -70.8401 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00104 0.00204 0.00282 0.00300 0.00433 0.00579 0.00848 0.00925 0.01552 0.01682 0.01715 0.01773 0.01812 0.01908 0.02063 0.02080 0.02453 0.02583 0.02692 0.02723 0.03032 0.03103 0.03357 0.03614 0.03727 0.03759 0.03842 0.03882 0.03924 0.04062 0.04113 0.04188 0.04321 0.04493 0.04668 0.04805 0.04872 0.04907 0.04924 0.04950 0.05226 0.05346 0.05608 0.05825 0.06081 0.06683 0.07181 0.07377 0.07491 0.07640 0.07733 0.07791 0.08077 0.08744 0.08884 0.09220 0.09339 0.10933 0.11011 0.11265 0.11937 0.12388 0.12698 0.13401 0.13939 0.14961 0.15607 0.15690 0.15833 0.16355 0.17103 0.17461 0.17868 0.18316 0.18760 0.18909 0.19476 0.19517 0.19696 0.20447 0.20829 0.23408 0.23633 0.24518 0.25033 0.25312 0.26303 0.26602 0.27083 0.27142 0.27653 0.28615 0.30352 0.31689 0.32191 0.32248 0.32321 0.32411 0.32550 0.32722 0.32952 0.33063 0.33146 0.33374 0.33600 0.33674 0.34135 0.34156 0.35347 0.35353 0.35457 0.35559 0.35651 0.35822 0.36124 0.36282 0.36414 0.36571 0.36852 0.37754 0.39989 0.42950 0.47413 0.49056 0.52346 0.82455 Angle between quadratic step and forces= 76.79 degrees. 1 2 0.00010081 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 2.05251 2.62976 2.63343 2.65804 2.04784 2.62426 2.05004 2.64790 3.09338 2.62635 2.05353 2.79506 2.05744 2.06160 2.06164 2.80284 2.06024 2.06120 2.05885 2.80385 2.00530 2.39676 3.08909 3.09910 2.92145 2.08013 2.91666 2.91056 2.08555 2.91535 2.91641 2.08061 2.07157 2.07563 2.08071 2.91009 2.90693 2.07994 2.07720 2.91441 2.07773 2.08104 2.07459 2.06699 2.06725 2.07482 2.08812 2.08896 2.10611 2.14629 2.06364 2.07326 2.07511 2.10982 2.09825 1.97949 2.20418 2.09870 2.06670 2.09917 2.11731 2.19267 2.01454 2.07597 1.92249 1.91981 1.89009 1.92043 1.90176 1.90886 1.91816 1.91983 1.91631 1.92210 1.89995 1.88711 1.98189 1.97956 1.74878 1.96801 1.90995 1.85708 1.86497 2.08407 1.96004 1.82871 1.87770 1.83579 1.97179 1.94689 1.86685 1.86183 1.95010 1.86455 1.90435 1.96062 1.89732 1.84995 1.99854 1.85389 2.02547 1.91985 1.89626 1.88883 1.89288 1.83049 1.88525 1.93424 1.99763 1.85546 1.89774 1.88804 2.00393 1.93661 1.87966 1.88960 1.89780 1.84977 2.02001 1.86859 1.93836 1.88490 1.89240 1.85145 2.00735 1.90146 1.91106 1.90224 1.89877 1.83514 2.00665 1.90223 1.90424 1.90987 1.89858 1.83443 -3.14034 -0.00171 0.00028 3.13891 -3.13840 0.00201 0.00417 -3.13860 -0.00319 3.09476 3.14138 -0.04386 -0.00532 3.14073 3.13745 0.00030 0.00192 -3.13534 -3.09895 0.04697 2.63903 0.57133 -1.58920 -0.54893 -2.61662 1.50602 0.00230 3.13943 3.13940 -0.00667 -1.94284 2.06364 0.09156 1.20278 -1.07393 -3.04601 0.88004 -3.12070 -1.05752 2.97125 -1.02948 1.03370 -1.21206 1.07039 3.13357 1.16214 -1.12149 3.06779 -3.02054 0.97902 -1.11489 -0.93256 3.06700 0.97309 -1.22737 0.86991 2.90291 2.96959 -1.21631 0.81668 0.99236 3.08965 -1.16054 1.21012 -0.83600 -2.88250 -3.02568 1.21138 -0.83512 -1.08314 -3.12926 1.10742 -0.80739 -2.95852 1.33007 -2.95272 1.17933 -0.81526 1.29874 -0.85240 -2.84698 -1.10340 -3.12941 1.01298 3.01353 0.98751 -1.15328 0.98346 -1.04256 3.09984 1.01795 -3.11577 -1.09854 3.13292 -1.00080 1.01643 -1.11268 1.03679 3.05402 -0.89832 1.20389 -3.06550 1.23613 -2.94485 -0.93105 -3.01172 -0.90952 1.10428 0.66292 2.80393 -1.48100 2.83016 -1.31202 0.68624 -1.47632 0.66468 2.66294 -0.77535 1.37579 -2.91321 1.33414 -2.79791 -0.80372 -2.94098 -0.78984 1.20434 -0.78126 -2.92184 1.36923 -2.95569 1.18691 -0.80520 1.32528 -0.81530 -2.80742 0.71501 -1.43204 2.85592 -1.37834 2.75779 0.76257 2.90588 0.75883 -1.23639 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00005 0.00000 -0.00003 0.00014 0.00015 0.00013 0.00012 0.00013 0.00010 0.00001 0.00004 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00013 -0.00013 -0.00013 -0.00013 -0.00013 -0.00013 -0.00013 -0.00013 -0.00013 -0.00005 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00005 -0.00004 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 0.00002 0.00004 0.00002 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00004 0.00005 0.00004 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 2.05251 2.62975 2.63343 2.65805 2.04784 2.62426 2.05004 2.64790 3.09337 2.62636 2.05353 2.79505 2.05744 2.06160 2.06164 2.80283 2.06024 2.06120 2.05885 2.80384 2.00534 2.39678 3.08909 3.09910 2.92144 2.08013 2.91666 2.91056 2.08554 2.91534 2.91641 2.08061 2.07157 2.07563 2.08071 2.91008 2.90693 2.07994 2.07720 2.91441 2.07773 2.08104 2.07459 2.06699 2.06725 2.07482 2.08812 2.08896 2.10611 2.14628 2.06364 2.07326 2.07511 2.10982 2.09825 1.97950 2.20418 2.09869 2.06670 2.09918 2.11730 2.19266 2.01455 2.07597 1.92249 1.91981 1.89009 1.92043 1.90176 1.90885 1.91816 1.91983 1.91632 1.92210 1.89995 1.88712 1.98189 1.97956 1.74878 1.96801 1.90994 1.85708 1.86497 2.08409 1.96004 1.82868 1.87769 1.83579 1.97178 1.94689 1.86686 1.86183 1.95010 1.86455 1.90433 1.96062 1.89733 1.84995 1.99854 1.85390 2.02546 1.91984 1.89625 1.88883 1.89290 1.83048 1.88525 1.93424 1.99763 1.85546 1.89775 1.88805 2.00394 1.93661 1.87965 1.88959 1.89780 1.84977 2.02000 1.86860 1.93836 1.88490 1.89241 1.85144 2.00736 1.90146 1.91105 1.90223 1.89876 1.83514 2.00664 1.90223 1.90424 1.90987 1.89858 1.83443 -3.14033 -0.00172 0.00028 3.13889 -3.13842 0.00201 0.00416 -3.13860 -0.00317 3.09475 3.14141 -0.04385 -0.00531 3.14074 3.13745 0.00030 0.00190 -3.13539 -3.09895 0.04694 2.63917 0.57149 -1.58908 -0.54881 -2.61649 1.50613 0.00231 3.13946 3.13940 -0.00663 -1.94281 2.06366 0.09157 1.20278 -1.07394 -3.04603 0.87990 -3.12082 -1.05765 2.97112 -1.02961 1.03357 -1.21219 1.07027 3.13344 1.16209 -1.12153 3.06776 -3.02058 0.97898 -1.11492 -0.93261 3.06695 0.97306 -1.22735 0.86994 2.90293 2.96961 -1.21629 0.81670 0.99240 3.08969 -1.16050 1.21015 -0.83596 -2.88248 -3.02566 1.21141 -0.83511 -1.08315 -3.12926 1.10741 -0.80740 -2.95852 1.33009 -2.95272 1.17934 -0.81524 1.29873 -0.85239 -2.84697 -1.10340 -3.12941 1.01298 3.01353 0.98752 -1.15328 0.98345 -1.04256 3.09983 1.01791 -3.11580 -1.09858 3.13288 -1.00084 1.01638 -1.11271 1.03676 3.05398 -0.89834 1.20386 -3.06552 1.23609 -2.94489 -0.93109 -3.01177 -0.90956 1.10424 0.66289 2.80390 -1.48103 2.83012 -1.31206 0.68620 -1.47635 0.66465 2.66291 -0.77539 1.37574 -2.91325 1.33410 -2.79795 -0.80377 -2.94102 -0.78989 1.20430 -0.78122 -2.92181 1.36927 -2.95565 1.18694 -0.80516 1.32533 -0.81526 -2.80737 0.71506 -1.43199 2.85597 -1.37829 2.75784 0.76262 2.90593 0.75888 -1.23635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000502 0.000101 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.088581e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 28 28 30 30 30 31 31 36 36 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 31 37 38 36 39 40 41 42 43 44 1.0861 1.3916 1.3936 1.4066 1.0837 1.3887 1.0848 1.4012 1.6369 1.3898 1.0867 1.4791 1.0888 1.091 1.091 1.4832 1.0902 1.0907 1.0895 1.4837 1.0612 1.2683 1.6347 1.64 1.546 1.1008 1.5434 1.5402 1.1036 1.5427 1.5433 1.101 1.0962 1.0984 1.1011 1.54 1.5383 1.1007 1.0992 1.5422 1.0995 1.1012 1.0978 1.0938 1.0939 1.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 23 23 23 34 34 35 24 24 24 31 31 37 24 24 24 36 36 39 25 25 25 28 28 41 27 27 27 30 30 43 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 30 30 30 30 30 30 31 31 31 31 31 31 36 36 36 36 36 36 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 31 37 38 37 38 38 36 39 40 39 40 40 28 41 42 41 42 42 30 43 44 43 44 44 119.6405 119.6885 120.6711 122.9731 118.2377 118.789 118.8951 120.884 120.2209 113.4164 126.2902 120.2467 118.4129 120.2738 121.3127 125.6306 115.4249 118.9441 110.1505 109.9968 108.2942 110.0325 108.963 109.3694 109.9027 109.9984 109.7965 110.1284 108.8592 108.1236 113.5541 113.4202 100.1976 112.7589 109.4318 106.4029 106.8549 119.4083 112.3022 104.7771 107.5845 105.1828 112.9751 111.5488 106.9627 106.6748 111.7324 106.8309 109.1112 112.3353 108.7085 105.9945 114.5077 106.2202 116.0507 109.999 108.6477 108.2219 108.4542 104.8791 108.0167 110.8239 114.4557 106.3102 108.7327 108.1769 114.8165 110.9595 107.6964 108.266 108.7361 105.9841 115.7379 107.0625 111.0599 107.9969 108.4267 106.08 115.0126 108.9454 109.4956 108.9901 108.7913 105.1458 114.9725 108.9898 109.105 109.4276 108.7804 105.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 25 25 25 26 26 26 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 29 29 29 23 23 23 32 32 32 33 33 33 23 23 23 34 34 34 35 35 35 24 24 24 37 37 37 38 38 38 24 24 24 39 39 39 40 40 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 36 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 31 37 38 31 37 38 31 37 38 36 39 40 36 39 40 36 39 40 28 41 42 28 41 42 28 41 42 30 43 44 30 43 44 30 43 44 25 41 42 25 41 42 25 41 42 27 43 44 27 43 44 27 43 -179.928 -0.0979 0.016 179.8462 -179.8172 0.1154 0.2388 -179.8287 -0.1827 177.3165 179.988 -2.5128 -0.3046 179.9504 179.7624 0.0174 0.1098 -179.642 -177.557 2.6912 151.2051 32.735 -91.0547 -31.4515 -149.9215 86.2888 0.132 179.8758 179.8743 -0.3819 -111.3163 118.2377 5.2457 68.9143 -61.5318 -174.5237 50.4223 -178.8028 -60.5913 170.2402 -58.985 59.2266 -69.4459 61.329 179.5406 66.5857 -64.2566 175.7715 -173.0641 56.0936 -63.8783 -53.4318 175.7259 55.754 -70.3234 49.8424 166.3244 170.1447 -69.6895 46.7925 56.8581 177.0239 -66.4941 69.335 -47.8993 -165.1551 -173.3587 69.407 -47.8489 -62.0592 -179.2935 63.4506 -46.2602 -169.511 76.2076 -169.1785 67.5707 -46.7107 74.4121 -48.8387 -163.1201 -63.2199 -179.3021 58.0397 172.6626 56.5803 -66.0778 56.348 -59.7342 177.6076 58.3241 -178.5204 -62.9418 179.503 -57.3416 58.2371 -63.7517 59.4038 174.9824 -51.4697 68.9777 -175.64 70.8252 -168.7273 -53.345 -172.5591 -52.1116 63.2707 37.9828 160.6531 -84.8549 162.1565 -75.1732 39.3188 -84.5869 38.0835 152.5755 -44.4241 78.8268 -166.9148 76.4406 -160.3084 -46.05 -168.5057 -45.2547 69.0037 -44.7629 -167.4092 78.4508 -169.3485 68.0052 -46.1347 75.9331 -46.7133 -160.8532 40.9672 -82.05 163.6322 -78.9731 158.0097 43.6919 166.4949 43.4777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.086142 0.000000 2.147394 1.391607 0.000000 2.149652 1.393551 2.420131 0.000000 3.430843 2.458789 1.406577 2.868053 0.000000 2.441508 2.130240 1.083673 3.387619 2.149636 0.000000 3.381726 2.395977 2.774521 1.388701 2.482719 3.857697 0.000000 2.488380 2.161214 3.406641 1.084837 3.952884 4.283017 2.149866 0.000000 3.809442 2.723384 2.346990 2.386786 1.401209 3.342813 1.389805 3.376993 0.000000 4.287710 3.386876 3.861083 2.151955 3.457058 4.944354 1.086679 2.482569 2.163847 0.000000 6.043651 4.989364 4.603167 4.382698 3.442075 5.484201 3.109601 5.127587 2.478080 3.041017 0.000000 5.810363 4.812614 4.341487 4.403832 3.279448 5.121239 3.340988 5.191599 2.637819 3.499330 1.088750 0.000000 7.078496 6.012576 5.518106 5.432853 4.250964 6.337976 4.123149 6.176585 3.399858 3.972924 1.090951 1.787148 0.000000 6.076278 5.063578 4.975686 4.192165 4.005620 5.952428 2.919955 4.738628 2.802191 2.506865 1.090972 1.785489 1.787682 0.000000 6.035577 4.981986 4.636266 4.334848 3.495222 5.536604 3.044610 5.058901 2.476631 2.929146 2.470634 3.394644 2.701493 2.726115 0.000000 6.034175 5.024267 4.978773 4.110942 4.031603 5.973282 2.825302 4.632615 2.783105 2.350640 2.755595 3.732247 3.112245 2.559638 1.090233 0.000000 7.076475 6.010795 5.558836 5.388535 4.309296 6.401591 4.064282 6.108606 3.400812 3.865969 2.677603 3.662633 2.446699 3.036084 1.090739 1.785484 0.000000 5.829585 4.831706 4.418552 4.364165 3.380226 5.227657 3.277101 5.122936 2.655250 3.377118 3.392665 4.181766 3.664455 3.721154 1.089498 1.785514 1.787345 0.000000 5.288426 4.202421 3.692405 3.739239 2.435287 4.576156 2.471620 4.618459 1.479080 2.695338 1.483199 2.097389 2.107529 2.112682 1.483736 2.117968 2.106523 2.096230 0.000000 5.725284 4.769480 3.636004 4.992731 2.343538 4.009508 4.160903 6.047895 2.789019 4.793714 3.426199 3.498708 3.635192 4.370879 3.137801 4.136580 3.398162 2.973449 2.408149 0.000000 5.565732 4.507268 3.679477 4.351979 2.281704 4.372413 3.251499 5.332506 1.967100 3.672690 2.091212 2.407845 2.410135 2.991995 2.053476 2.967348 2.395580 2.329433 1.061158 1.401985 0.000000 4.863674 3.999471 2.717282 4.502068 1.636946 2.921228 3.959970 5.586598 2.636999 4.798364 3.766486 3.522109 4.232164 4.648545 3.910652 4.757128 4.387403 3.761163 2.862585 1.268313 2.079866 0.000000 5.370484 4.734979 3.362141 5.547246 2.824824 3.050374 5.263931 6.608984 4.046000 6.182329 5.382598 5.138360 5.770615 6.266275 5.194998 6.083912 5.631211 4.778880 4.380949 2.310498 3.540551 1.634675 0.000000 5.641930 4.835292 3.634589 5.310659 2.721513 3.738173 4.753823 6.352122 3.510212 5.508685 3.814977 3.180277 4.166895 4.768943 4.835995 5.638295 5.135753 4.987610 3.532102 2.356888 2.805979 1.639974 2.601133 0.000000 5.165864 4.784612 3.460271 5.863683 3.456261 2.731873 5.887492 6.866052 4.835857 6.903763 6.301304 5.840796 6.810498 7.125585 6.446745 7.238022 6.975840 6.090085 5.454839 3.678481 4.729673 2.652363 1.545966 3.030495 0.000000 5.249708 4.674608 3.412694 5.495653 3.046305 3.101435 5.296414 6.512021 4.195995 6.211352 5.831941 5.747982 6.252120 6.632276 5.183323 6.030355 5.690677 4.557970 4.626063 2.694773 3.878970 2.281583 1.100755 3.589308 2.139687 0.000000 6.896991 6.211789 4.842028 6.907723 4.080306 4.580519 6.429768 7.984813 5.102767 7.237510 5.899763 5.696991 6.015047 6.901600 5.722609 6.736520 5.881173 5.347396 5.030554 2.646706 4.021750 2.554704 1.543430 3.023774 2.557185 2.139553 0.000000 5.287381 4.722006 3.574254 5.478655 3.240938 3.347285 5.288558 6.454762 4.266608 6.166065 4.942939 4.136242 5.460106 5.750584 6.073021 6.763882 6.516372 6.168540 4.705060 3.669197 4.138152 2.591466 3.012024 1.540200 2.599159 3.998482 3.697767 0.000000 5.758805 4.885534 3.899587 5.109682 2.906594 4.238698 4.411644 6.088524 3.280666 5.020095 3.020562 2.224687 3.389629 3.938325 4.543588 5.233480 4.804119 4.929962 3.135888 2.757122 2.642531 2.298506 3.597125 1.103623 4.054000 4.496847 4.021812 2.127661 0.000000 7.113835 6.301567 5.043850 6.747667 4.037675 5.056362 6.062953 7.801901 4.736605 6.723530 4.582755 4.073763 4.576498 5.641547 5.476096 6.411396 5.494146 5.607688 4.380360 2.750639 3.465415 2.587006 3.021908 1.542738 3.612730 4.038513 2.599100 2.592983 2.132885 0.000000 5.571218 5.191271 3.946300 6.206297 3.891103 3.318143 6.199012 7.185066 5.166812 7.175101 6.220411 5.529337 6.714430 7.053774 6.938744 7.697544 7.408531 6.811526 5.716375 4.192830 5.030922 3.080892 2.620568 2.593712 1.543297 3.515085 3.274581 1.538280 3.498164 3.189265 0.000000 6.004427 5.722670 4.440566 6.853818 4.490116 3.621124 6.916556 7.835072 5.864129 7.934374 7.317561 6.881705 7.762479 8.171203 7.329918 8.161723 7.808545 6.887083 6.430405 4.466609 5.645438 3.599198 2.183233 3.952463 1.101011 2.521927 2.719088 3.500547 5.021342 4.225672 2.157929 0.000000 4.267791 4.043674 2.847379 5.255090 3.267256 1.917089 5.512312 6.188330 4.661846 6.577583 6.465409 6.030511 7.115566 7.164821 6.506678 7.177869 7.180978 6.101111 5.546996 4.110544 4.988337 3.003744 2.162292 3.611222 1.096230 2.362876 3.474964 3.034192 4.498746 4.489780 2.157442 1.741779 0.000000 7.247182 6.470566 5.169879 6.991249 4.224241 5.094729 6.354370 8.056938 5.016337 7.052619 5.653560 5.646038 5.644413 6.649584 5.155808 6.212491 5.189508 4.729841 4.709309 2.332832 3.685560 2.762960 2.153433 3.474522 3.486930 2.414468 1.098373 4.462129 4.305778 2.970795 4.268997 3.703675 4.271066 0.000000 7.482104 6.904989 5.540257 7.714769 4.962243 5.113350 7.346518 8.775184 6.062769 8.192154 6.991349 6.785710 7.106048 7.982108 6.687674 7.697381 6.849797 6.211406 6.072816 3.685211 5.078754 3.540972 2.191527 4.005190 2.789255 2.480889 1.101064 4.424908 5.047354 3.512725 3.648752 2.495518 3.697361 1.760126 0.000000 7.575951 6.857610 5.493120 7.490464 4.639586 5.273424 6.925151 8.571527 5.565906 7.676124 5.828790 5.442304 5.820782 6.891300 6.223678 7.235221 6.249291 6.101546 5.325021 3.167332 4.307959 3.025500 2.592601 2.612464 3.158461 3.503536 1.539954 3.278006 3.510922 1.542241 3.121395 3.393115 4.204274 2.159701 2.154457 0.000000 6.104469 5.581984 4.548167 6.265660 4.217602 4.340744 6.052920 7.186217 5.091654 6.853632 5.376995 4.445520 5.811067 6.165325 6.826776 7.492444 7.185179 7.039000 5.407932 4.519975 4.877587 3.570309 4.008328 2.190083 3.514515 5.038108 4.450191 1.100659 2.452303 2.860592 2.153858 4.269111 3.996702 5.227411 5.130861 3.685480 0.000000 4.350772 3.841950 2.873633 4.620515 2.837808 2.733198 4.608802 5.535788 3.804287 5.519539 4.763916 3.942438 5.469556 5.409075 5.922938 6.467894 6.514477 6.041623 4.527090 3.964290 4.183855 2.799228 3.435504 2.147025 2.967024 4.246240 4.442069 1.099206 2.407909 3.509620 2.158893 3.967812 3.004003 5.131183 5.182930 4.260758 1.756706 0.000000 7.524324 6.613620 5.427519 6.860214 4.224607 5.619326 5.981514 7.899654 4.641701 6.499873 4.087282 3.777060 3.861667 5.175581 4.886435 5.853980 4.722231 5.100903 3.954018 2.508563 3.027176 2.839873 3.529133 2.141100 4.439643 4.396989 2.982497 3.497041 2.363111 1.099487 4.212036 5.067580 5.259815 2.944778 3.960504 2.152948 3.782771 4.268730 0.000000 7.784216 7.015240 5.807159 7.459281 4.888307 5.780012 6.800328 8.480909 5.540676 7.425986 5.112105 4.457605 5.046878 6.136245 6.341918 7.226886 6.307703 6.581071 5.175044 3.808640 4.351460 3.567362 3.977377 2.194031 4.279102 5.037265 3.511509 2.818391 2.499454 1.101242 3.491154 4.823392 5.169598 3.962714 4.279496 2.159844 2.643966 3.795396 1.758505 0.000000 5.461615 5.283279 4.202275 6.412232 4.474067 3.427583 6.618439 7.304385 5.753277 7.627324 6.947254 6.193066 7.534083 7.690721 7.739257 8.415335 8.291261 7.611362 6.483699 5.162951 5.904515 3.975755 3.518266 3.510854 2.164978 4.261148 4.295759 2.161154 4.274106 4.223053 1.097825 2.579086 2.346812 5.306451 4.543511 4.181214 2.525302 2.394901 5.256808 4.396362 0.000000 6.662445 6.258066 4.982580 7.228677 4.772113 4.377611 7.118846 8.226051 5.999115 8.054264 6.781743 6.081233 7.132358 7.692031 7.548929 8.383726 7.891306 7.436381 6.353307 4.617229 5.562451 3.690352 3.070723 2.980542 2.169079 4.017044 3.201990 2.155622 3.905222 3.035853 1.093805 2.358540 3.022323 4.253399 3.416427 2.697834 2.379622 3.037531 4.117964 3.128437 1.740435 0.000000 7.772957 7.170556 5.801354 7.946076 5.162550 5.405316 7.530819 9.012048 6.223916 8.351605 6.612446 6.095433 6.683915 7.649629 7.156857 8.133028 7.254558 7.027421 6.158781 4.067557 5.187100 3.650144 2.984346 3.038908 2.997017 3.922156 2.159750 3.182652 3.981734 2.167382 2.680305 3.029390 4.083768 3.038851 2.378185 1.093943 3.427569 4.229592 3.033489 2.381808 3.613784 1.938317 0.000000 8.604624 7.848270 6.495185 8.402255 5.547212 6.323215 7.731330 9.484214 6.348353 8.403634 6.339814 6.041111 6.150457 7.426387 6.654506 7.706097 6.509116 6.546529 5.900376 3.761301 4.858130 3.913032 3.511781 3.516589 4.187274 4.284185 2.164193 4.302555 4.265572 2.162009 4.177547 4.282302 5.241165 2.394193 2.534377 1.097947 4.586040 5.303406 2.366260 2.548313 5.210197 3.622819 1.740168 0.000000 0.6471355 0.3244696 0.2636837 1 -704.763909252 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 9.32D+01 3.14D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 5.62D+00 3.85D-01. 132 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 7.97D-02 4.63D-02. 132 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 6.50D-04 2.48D-03. 132 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 3.22D-06 1.17D-04. 132 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 1.28D-08 9.81D-06. 101 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 5.90D-11 6.80D-07. 6 vectors produced by pass 7 Test12= 2.11D-14 1.00D-09 XBig12= 2.50D-13 4.08D-08. 3 vectors produced by pass 8 Test12= 2.11D-14 1.00D-09 XBig12= 1.02D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 902 with 135 vectors. Isotropic polarizability for W= 0.000000 208.30 Bohr**3. 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 H 1S|2S|3PX|3PY|3PZ|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 H 1S|2S|3PX|3PY|3PZ|43 H 1S|2S|3PX|3PY|3PZ|44 H 1S|2S|3PX|3PY|3PZ 0.53317 0.32649 0.00725 0.00187 0.00282 1.99656 0.67987 0.73627 0.75977 0.56002 0.48873 0.25488 0.17389 0.41721 0.00268 0.00283 0.00682 0.01300 0.00992 1.99660 0.67838 0.74480 0.74720 0.56286 0.53299 0.22501 0.25056 0.42817 0.00287 0.00480 0.00372 0.01040 0.01374 1.99650 0.67649 0.73818 0.74974 0.57881 0.50451 0.21411 0.24460 0.42408 0.00329 0.00515 0.00380 0.01059 0.01210 1.99719 0.68168 0.74883 0.77187 0.50138 0.54063 0.13820 0.14846 0.33762 0.00295 0.00519 0.00621 0.01148 0.00813 0.53305 0.34563 0.00290 0.00706 0.00273 1.99652 0.67627 0.75134 0.73727 0.58423 0.46626 0.22205 0.20846 0.43174 0.00310 0.00613 0.00409 0.00926 0.01214 0.53249 0.32413 0.00364 0.00578 0.00273 1.99663 0.67652 0.60165 0.79754 0.64300 0.44909 0.12224 0.16969 0.43230 0.00403 0.00575 0.00775 0.02043 0.01375 0.53049 0.33344 0.00292 0.00645 0.00293 1.99643 0.65975 0.74884 0.73950 0.60338 0.58664 0.35508 0.34459 0.16267 0.01280 0.00671 0.00786 0.00927 0.00368 0.52146 0.27462 0.00374 0.00389 0.00361 0.52587 0.29133 0.00690 0.00226 0.00177 0.52509 0.29548 0.00253 0.00685 0.00158 1.99641 0.65889 0.70285 0.70963 0.67990 0.58664 0.29423 0.30610 0.26749 0.00919 0.00739 0.00789 0.01088 0.00504 0.52503 0.29380 0.00230 0.00688 0.00184 0.52584 0.29107 0.00697 0.00204 0.00191 0.52246 0.27263 0.00205 0.00266 0.00623 1.99721 0.76585 0.83110 0.88745 0.80267 0.83473 0.43927 0.47587 0.40057 0.01160 0.01134 0.00694 0.01045 0.00650 0.52634 0.69338 0.00306 0.00154 0.00161 0.46124 0.18219 0.00410 0.02149 0.00385 1.99734 0.50354 0.47946 0.54171 0.55487 0.25527 0.10780 0.12516 0.18793 0.01451 0.00530 0.01125 0.00940 0.01429 1.99740 0.64162 0.65158 0.71451 0.69779 0.59309 0.21777 0.32721 0.30416 0.01100 0.00389 0.00383 0.00601 0.00999 1.99734 0.64482 0.65580 0.66342 0.74073 0.57454 0.22145 0.27073 0.33214 0.00534 0.00500 0.00876 0.00711 0.00901 1.99692 0.65006 0.69873 0.69483 0.67929 0.57210 0.30033 0.31610 0.26887 0.00863 0.00690 0.00798 0.00744 0.00747 0.53422 0.40204 0.00224 0.00328 0.00642 1.99696 0.65166 0.69747 0.69585 0.67854 0.56642 0.29919 0.29765 0.27514 0.00691 0.00693 0.00977 0.00734 0.00787 1.99692 0.65050 0.69816 0.69022 0.68703 0.56574 0.29221 0.28470 0.30381 0.01113 0.00403 0.00675 0.00533 0.01156 0.53670 0.42745 0.00237 0.00492 0.00477 1.99688 0.65146 0.69428 0.69056 0.68630 0.56253 0.30318 0.27225 0.29650 0.00986 0.00280 0.00972 0.00570 0.01064 1.99686 0.64937 0.70080 0.69472 0.68640 0.56750 0.31964 0.30310 0.25776 0.01028 0.00485 0.00798 0.00780 0.00663 0.53172 0.37894 0.00227 0.00581 0.00309 0.53525 0.36739 0.00493 0.00371 0.00284 0.53215 0.37256 0.00481 0.00349 0.00291 0.53280 0.38278 0.00228 0.00533 0.00349 1.99686 0.64965 0.70195 0.69141 0.68815 0.56843 0.32305 0.30038 0.25778 0.01018 0.00433 0.00865 0.00455 0.00988 0.53260 0.38023 0.00223 0.00263 0.00625 0.53069 0.37244 0.00422 0.00475 0.00238 0.53293 0.38254 0.00527 0.00353 0.00240 0.53232 0.38182 0.00226 0.00285 0.00599 0.53299 0.36591 0.00638 0.00244 0.00233 0.53339 0.35637 0.00376 0.00532 0.00253 0.53321 0.35767 0.00437 0.00468 0.00257 0.53309 0.36730 0.00600 0.00295 0.00220 Mulliken charges: 1 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 H C C C C H C H C H C H H H C H H H N H H B C C C H C C H C C H H H H C H H H H H H H H 0.128405 -0.102445 -0.202102 -0.161964 0.100188 0.108631 -0.108847 0.131226 0.059631 0.123762 -0.237188 0.192669 0.171869 0.168473 -0.242508 0.170145 0.172163 0.193970 -0.481556 -0.225927 0.327133 0.192168 -0.179851 -0.136197 -0.215652 0.051790 -0.197676 -0.208121 0.023796 -0.192671 -0.213700 0.078178 0.085883 0.084084 0.073319 -0.215242 0.076058 0.085518 0.073332 0.074747 0.089943 0.098624 0.097492 0.088448 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 15 19 22 23 24 25 27 28 30 31 36 C C C C C C C C N B C C C C C C C C 0.025960 -0.093471 -0.030738 0.100188 0.014916 0.059631 0.295823 0.293770 -0.154422 -0.033759 -0.128061 -0.112401 -0.051591 -0.040273 -0.046545 -0.044592 -0.025134 -0.029301 0.00000 221.338 6.815 246.332 -15.323 -1.282 157.216 217.675 1.481 225.697 -12.559 2.619 161.544 -0.0004 -0.0001 0.0004 3.7419 8.5571 11.7173 23.2582 69.5132 85.9003 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2459 69.4419 85.8768 100.7426 122.2624 159.6242 164.7962 206.2828 218.6462 238.8962 246.2954 254.7999 292.5946 333.3355 342.0574 356.4037 364.9987 380.1865 407.4143 490.3260 506.9849 517.8885 528.6818 573.9087 595.9533 600.3051 639.6496 709.8123 735.7426 762.0460 765.7000 781.1713 790.5682 798.7579 832.5641 845.0934 866.5019 888.1366 892.9945 905.4063 941.0963 957.3664 962.4564 971.9425 979.2182 1016.8353 1017.9466 1021.4194 1051.6488 1066.2386 1081.2983 1090.0697 1096.6966 1103.7532 1105.7974 1130.1878 1140.2011 1142.6361 1159.9354 1165.7350 1178.0504 1197.9805 1211.0306 1214.7084 1234.4485 1244.0799 1265.4482 1283.0585 1291.6943 1294.1010 1317.4264 1322.3371 1336.9659 1341.4164 1350.7857 1357.8327 1366.5672 1385.9609 1391.2470 1399.9792 1404.0713 1409.6211 1452.0503 1459.6203 1489.6265 1491.8759 1493.5567 1495.5703 1500.0541 1502.6037 1505.2220 1510.4401 1514.4988 1518.8262 1525.7156 1531.6166 1544.0290 1551.2215 1651.9354 1692.2073 2052.3067 2841.5809 2977.4380 3004.1794 3006.4566 3012.4743 3016.9896 3024.1591 3047.4837 3053.0447 3055.0473 3058.2543 3063.2566 3082.1544 3098.1881 3101.6819 3106.7468 3130.6778 3197.3322 3201.7425 3205.3001 3211.1293 3214.0658 3218.7381 3234.8273 3246.0194 3.6256 3.6918 3.1956 2.6036 3.1224 2.4875 3.0331 3.7567 1.4271 1.9501 1.9321 1.2710 2.2811 3.0291 2.4178 3.2675 2.8175 2.5819 2.0058 2.7455 2.4232 3.3423 3.5556 3.4562 3.3714 4.2379 4.5665 2.0436 1.9174 3.3620 2.9671 1.9311 2.2133 3.1767 2.7889 2.0126 1.4890 1.6506 1.7096 1.7292 1.6433 2.9641 2.8270 1.3719 1.7318 1.3744 1.7478 1.7878 1.7646 2.0013 2.1768 1.3554 2.0725 2.7798 1.7560 1.4779 1.1935 1.6640 1.0438 1.8270 1.6967 1.1516 2.2279 1.6888 1.6092 1.6460 1.4085 1.6682 1.5384 1.2642 1.6162 1.5522 1.4716 2.3318 1.3776 1.4946 1.3388 1.3673 1.3491 1.3929 1.4973 1.4716 1.3383 1.1516 1.1934 1.0772 1.2164 1.1040 1.5587 1.1153 1.0935 1.1052 1.1253 1.0911 1.1194 1.5048 1.0889 1.2904 5.2639 5.8888 1.0716 1.0878 1.0781 1.0701 1.0640 1.0701 1.0657 1.0792 1.0999 1.0717 1.0880 1.0886 1.0930 1.0878 1.0319 1.0327 1.0975 1.0907 1.1075 1.1047 1.0901 1.0920 1.1061 1.1069 1.0960 1.0928 0.0012 0.0105 0.0139 0.0156 0.0275 0.0373 0.0485 0.0942 0.0402 0.0656 0.0691 0.0486 0.1151 0.1983 0.1667 0.2445 0.2212 0.2199 0.1962 0.3889 0.3670 0.5282 0.5855 0.6707 0.7055 0.8998 1.1008 0.6066 0.6115 1.1503 1.0249 0.6943 0.8150 1.1941 1.1390 0.8469 0.6587 0.7671 0.8032 0.8352 0.8575 1.6007 1.5429 0.7636 0.9784 0.8373 1.0671 1.0990 1.1499 1.3405 1.4995 0.9489 1.4686 1.9953 1.2651 1.1122 0.9142 1.2800 0.8275 1.4628 1.3873 0.9738 1.9251 1.4681 1.4447 1.5010 1.3289 1.6181 1.5123 1.2474 1.6527 1.5991 1.5499 2.4721 1.4809 1.6235 1.4731 1.5474 1.5385 1.6085 1.7392 1.7229 1.6625 1.4455 1.5602 1.4126 1.5987 1.4549 2.0664 1.4837 1.4598 1.4856 1.5208 1.4830 1.5352 2.0799 1.5294 1.8295 8.4633 9.9353 2.6593 5.1751 5.6312 5.6904 5.6661 5.7217 5.7154 5.8153 6.0184 5.8854 5.9829 5.9988 6.0426 6.0885 5.8361 5.8536 6.2409 6.2984 6.6704 6.6720 6.5986 6.6340 6.7324 6.7566 6.7571 6.7839 2.3691 0.3968 2.2998 0.6338 3.4273 1.1866 12.9158 1.2093 0.5266 3.8660 0.3164 1.5101 1.4818 2.0258 3.5795 1.5334 1.3914 0.4195 0.2503 7.6300 4.2838 10.7295 2.6835 7.3823 2.0963 0.1781 1.6759 2.8298 8.3279 2.5088 8.4232 21.9256 8.8410 3.6416 0.0510 0.3736 1.3801 1.9563 2.3274 2.1740 11.2013 7.4103 23.2393 0.1666 8.4949 0.1030 0.5192 0.2914 12.6628 13.7463 9.2282 2.2710 1.2068 14.2206 4.3724 0.4165 8.5065 12.8601 0.2455 10.5284 2.0194 0.1529 6.2487 17.6657 9.1237 13.1106 2.0436 4.9718 58.8597 7.6298 38.1488 2.7949 7.1572 0.4805 10.2958 138.4981 5.5494 14.5006 6.5163 0.3160 3.6725 1.2683 154.3109 7.4734 1.0190 1.1462 17.6372 5.9449 3.4233 8.5255 0.7084 4.4056 5.8269 19.1002 16.2532 55.8752 8.5035 18.3852 11.6641 4.7263 614.2921 1151.1005 112.7272 54.2776 91.3649 25.9886 222.8702 131.5122 71.5972 124.7270 151.0315 9.4287 30.6761 25.4640 9.1438 10.3227 106.1511 102.8502 5.6049 9.9286 3.4557 13.0542 5.6315 2.0879 23.3369 19.9036 0.04 -0.04 0.24 0.02 -0.02 0.16 0.01 -0.02 0.16 0.01 -0.01 0.05 -0.02 0.00 0.06 0.02 -0.03 0.25 -0.01 0.01 -0.04 0.02 -0.02 0.05 -0.02 0.02 -0.03 -0.01 0.02 -0.11 -0.08 0.02 -0.11 -0.15 -0.03 -0.09 -0.10 0.07 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Gaussian 16 GINC-IRENE3788 ZOUBRITL Me_bicyclo-H2 ES64L-G16RevC.01 24-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.9888999999999 AuxInfo=1/0/N:11,15,2,4,31,36,25,28,27,30,3,7,23,24,5,9,22,19/E:(1,2)(5,6)(7,8,9,10)(13,14)/CRV:3.3,4.3,11.3,12.3,15.3,16.3,17.4,18.4/rA:44nHC3C3C3C3HC3HC3HCHHHCHHHN4HHB4CCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s19;s5s20;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s27;s27;s27s30;s28;s28;s30;s30;s31;s31;s36;s36;/rC:.4948,.2544,.9554;1.5513,.1815,.7143;2.3188,1.339,.6272;2.1243,-1.0696,.4941;3.691,1.3263,.3185;1.8324,2.2912,.8034;3.4774,-1.1439,.1907;1.5286,-1.974,.5584;4.2036,.0385,.1131;3.9474,-2.108,.0157;5.926,-.4564,-1.5985;5.3257,.1536,-2.2714;6.9872,-.3132,-1.8072;5.6614,-1.5087,-1.7128;6.4389,-.7803,.7965;6.1538,-1.8324,.7781;7.4982,-.6783,.5576;6.2336,-.3558,1.7787;5.6463,-.0272,-.2066;5.8273,2.2791,.462;5.9108,.994,-.0921;4.6551,2.6364,.1351;4.3648,3.9773,1.0239;4.7108,3.1554,-1.4196;3.0748,4.7156,.5986;4.254,3.7379,2.0925;5.6093,4.8811,.8951;3.3436,3.7534,-1.8009;4.8911,2.3309,-2.1308;5.8997,4.1262,-1.5749;2.883,4.926,-.9182;3.0235,5.6986,1.0918;2.2108,4.1619,.9841;6.4635,4.3475,1.3335;5.4859,5.8034,1.4836;5.9627,5.2772,-.5504;3.339,4.0883,-2.8494;2.5974,2.9489,-1.7368;6.8181,3.5303,-1.4733;5.9274,4.5591,-2.5871;1.8229,5.1292,-1.1187;3.4116,5.8312,-1.2309;5.299,6.0858,-.8703;6.9712,5.7111,-.5678; NProcShared=64 Mem=60GB OldChk=Me_bicyclo-H2_DZ.chk Chk=Me_bicyclo-H2.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Me_bicyclo-H2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_bicyclo-H2.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 6 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00211 0.00260 0.00300 0.00425 0.00579 0.00853 0.00906 0.01579 0.01683 0.01703 0.01778 0.01790 0.01917 0.02065 0.02084 0.02453 0.02583 0.02698 0.02743 0.03030 0.03159 0.03362 0.03603 0.03730 0.03760 0.03841 0.03879 0.03924 0.04077 0.04118 0.04191 0.04319 0.04498 0.04669 0.04802 0.04871 0.04908 0.04924 0.04952 0.05228 0.05355 0.05617 0.05827 0.06082 0.06375 0.07181 0.07376 0.07491 0.07638 0.07744 0.07771 0.08078 0.08719 0.08838 0.09237 0.09345 0.10932 0.10988 0.11262 0.11933 0.12387 0.12688 0.13402 0.13944 0.14967 0.15602 0.15696 0.15855 0.16377 0.17114 0.17463 0.17882 0.18317 0.18796 0.18898 0.19483 0.19520 0.19695 0.20439 0.20861 0.23401 0.23630 0.24490 0.25041 0.25330 0.26341 0.26605 0.27102 0.27141 0.27598 0.28944 0.30369 0.31717 0.32193 0.32240 0.32321 0.32410 0.32568 0.32737 0.32954 0.33069 0.33145 0.33374 0.33630 0.33736 0.34159 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1.85136 2.02662 1.91678 1.89858 1.89019 1.88931 1.83238 1.88432 1.93257 1.99665 1.85661 1.89946 1.88897 2.00202 1.93381 1.88071 1.89095 1.89920 1.85098 2.02163 1.86906 1.93505 1.88531 1.89272 1.85198 2.00503 1.90042 1.91322 1.90179 1.89950 1.83634 2.00754 1.90225 1.90339 1.90952 1.89770 1.83562 -3.13914 0.00401 0.00297 -3.13707 -3.13198 0.00458 0.00910 -3.13753 -0.01187 3.10496 3.12816 -0.03820 -0.01101 3.13209 3.13559 -0.00451 0.00991 -3.11388 -3.10875 0.05064 2.52854 0.45234 -1.70180 -0.63922 -2.71542 1.41362 0.00126 3.12449 3.14134 -0.01862 -1.99712 2.01746 0.05563 1.16103 -1.10759 -3.06941 0.86754 3.13899 -1.08946 2.96082 -1.05092 1.00382 -1.22500 1.04645 3.10119 1.15219 -1.12734 3.05878 -3.02911 0.97455 -1.12251 -0.94163 3.06203 0.96497 -1.22498 0.87134 2.90430 2.97537 -1.21149 0.82147 0.98986 3.08618 -1.16404 1.20311 -0.84257 -2.88939 -3.04255 1.19495 -0.85187 -1.08431 -3.12999 1.10637 -0.80800 -2.95931 1.32741 -2.95037 1.18151 -0.81496 1.30044 -0.85087 -2.84734 -1.10151 -3.12745 1.01575 3.01335 0.98741 -1.15257 0.98278 -1.04316 3.10004 1.02371 -3.11187 -1.09409 -3.14007 -0.99247 1.02531 -1.10798 1.03962 3.05740 -0.89327 1.21085 -3.05936 1.24216 -2.93691 -0.92393 -3.01153 -0.90741 1.10556 0.66582 2.80382 -1.47908 2.83093 -1.31426 0.68603 -1.47446 0.66354 2.66383 -0.77119 1.38014 -2.90788 1.33771 -2.79414 -0.79898 -2.93467 -0.78334 1.21182 -0.78668 -2.92394 1.36556 -2.95713 1.18880 -0.80489 1.32098 -0.81628 -2.80997 0.70824 -1.43921 2.84799 -1.38708 2.74865 0.75267 2.89615 0.74870 -1.24728 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000472 0.000101 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.064840e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 28 28 30 30 30 31 31 36 36 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 31 37 38 36 39 40 41 42 43 44 1.085 1.3899 1.3915 1.4045 1.0823 1.387 1.0836 1.3983 1.6359 1.3871 1.0853 1.4796 1.0874 1.0899 1.0897 1.4827 1.089 1.0898 1.0886 1.4842 1.0524 1.2644 1.6319 1.6406 1.5456 1.0997 1.5421 1.5391 1.1019 1.542 1.5416 1.0999 1.0946 1.0972 1.0999 1.5389 1.5365 1.0996 1.0984 1.5413 1.0986 1.1002 1.0966 1.0924 1.0925 1.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 23 23 23 34 34 35 24 24 24 31 31 37 24 24 24 36 36 39 25 25 25 28 28 41 27 27 27 30 30 43 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 30 30 30 30 30 30 31 31 31 31 31 31 36 36 36 36 36 36 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 31 37 38 37 38 38 36 39 40 39 40 40 28 41 42 41 42 42 30 43 44 43 44 44 119.6608 119.6621 120.677 122.8565 118.2455 118.8979 118.8999 120.8814 120.2181 113.5709 126.5701 119.8441 118.4392 120.1725 121.3882 125.5507 115.4553 118.9863 110.2075 109.9806 108.4519 109.9934 108.8883 109.2856 110.0614 110.0735 109.631 110.1519 108.8352 108.0491 113.8254 112.9153 100.713 112.5892 109.9686 105.8177 106.305 119.2497 112.2827 105.5604 107.7742 105.0366 113.0408 111.3684 107.0488 106.6965 111.696 106.8676 109.148 112.6175 108.7552 105.8173 114.4686 106.0754 116.1168 109.8233 108.78 108.2998 108.2502 104.9872 107.9637 110.7282 114.3998 106.376 108.8309 108.2298 114.7079 110.799 107.7569 108.3434 108.8161 106.053 115.8308 107.0895 110.87 108.0203 108.4448 106.1104 114.8806 108.886 109.6189 108.9647 108.833 105.2146 115.0234 108.991 109.0564 109.4077 108.7305 105.1736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 25 25 25 26 26 26 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 29 29 29 23 23 23 32 32 32 33 33 33 23 23 23 34 34 34 35 35 35 24 24 24 37 37 37 38 38 38 24 24 24 39 39 39 40 40 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 36 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 31 37 38 31 37 38 31 37 38 36 39 40 36 39 40 36 39 40 28 41 42 28 41 42 28 41 42 30 43 44 30 43 44 30 43 44 25 41 42 25 41 42 25 41 42 27 43 44 27 43 44 27 43 -179.8594 0.229 0.1698 -179.7418 -179.4499 0.2621 0.5209 -179.7671 -0.6792 177.8999 179.2318 -2.1891 -0.6301 179.4561 179.6559 -0.2579 0.5673 -178.4144 -178.117 2.9013 144.8835 25.9265 -97.4973 -36.618 -155.575 81.0012 0.0725 179.0213 179.9852 -1.066 -114.4226 115.5948 3.1895 66.5245 -63.458 -175.8634 49.7083 179.8534 -62.4183 169.644 -60.2108 57.5175 -70.1853 59.9598 177.6881 66.0162 -64.5914 175.256 -173.5545 55.8379 -64.3148 -53.9507 175.4416 55.289 -70.1854 49.9248 166.4048 170.4764 -69.4134 47.0667 56.7157 176.8258 -66.6941 68.9335 -48.2752 -165.5499 -174.3243 68.4671 -48.8076 -62.1266 -179.3353 63.39 -46.2947 -169.5553 76.0558 -169.0431 67.6963 -46.6926 74.51 -48.7506 -163.1395 -63.1118 -179.1899 58.1981 172.6524 56.5743 -66.0377 56.3095 -59.7687 177.6193 58.6532 -178.2983 -62.6885 -179.9146 -56.8661 58.7436 -63.4839 59.5647 175.1744 -51.1807 69.3764 -175.2888 71.1702 -168.2727 -52.9379 -172.5478 -51.9907 63.3441 38.1475 160.6459 -84.7462 162.1987 -75.3028 39.3051 -84.4816 38.0168 152.6247 -44.1865 79.0756 -166.6102 76.6446 -160.0932 -45.779 -168.1448 -44.8826 69.4316 -45.0719 -167.5279 78.2422 -169.4294 68.1146 -46.1153 75.6885 -46.7676 -160.9975 40.58 -82.46 163.1787 -79.4733 157.4867 43.1254 165.9378 42.8979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 44 44 44 1.00e+00 60 F 0.000000 1.086142 0.000000 2.147394 1.391607 0.000000 2.149652 1.393551 2.420131 0.000000 3.430843 2.458789 1.406577 2.868053 0.000000 2.441508 2.130240 1.083673 3.387619 2.149636 0.000000 3.381726 2.395977 2.774521 1.388701 2.482719 3.857697 0.000000 2.488380 2.161214 3.406641 1.084837 3.952884 4.283017 2.149866 0.000000 3.809442 2.723384 2.346990 2.386786 1.401209 3.342813 1.389805 3.376993 0.000000 4.287710 3.386876 3.861083 2.151955 3.457058 4.944354 1.086679 2.482569 2.163847 0.000000 6.043651 4.989364 4.603167 4.382698 3.442075 5.484201 3.109601 5.127587 2.478080 3.041017 0.000000 5.810363 4.812614 4.341487 4.403832 3.279448 5.121239 3.340988 5.191599 2.637819 3.499330 1.088750 0.000000 7.078496 6.012576 5.518106 5.432853 4.250964 6.337976 4.123149 6.176585 3.399858 3.972924 1.090951 1.787148 0.000000 6.076278 5.063578 4.975686 4.192165 4.005620 5.952428 2.919955 4.738628 2.802191 2.506865 1.090972 1.785489 1.787682 0.000000 6.035577 4.981986 4.636266 4.334848 3.495222 5.536604 3.044610 5.058901 2.476631 2.929146 2.470634 3.394644 2.701493 2.726115 0.000000 6.034175 5.024267 4.978773 4.110942 4.031603 5.973282 2.825302 4.632615 2.783105 2.350640 2.755595 3.732247 3.112245 2.559638 1.090233 0.000000 7.076475 6.010795 5.558836 5.388535 4.309296 6.401591 4.064282 6.108606 3.400812 3.865969 2.677603 3.662633 2.446699 3.036084 1.090739 1.785484 0.000000 5.829585 4.831706 4.418552 4.364165 3.380226 5.227657 3.277101 5.122936 2.655250 3.377118 3.392665 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5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 28 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 31 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 36 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 40 H 1S 2S 3S 4S 5PX 5PY 5PZ 41 H 1S 2S 3S 4S 5PX 5PY 5PZ 42 H 1S 2S 3S 4S 5PX 5PY 5PZ 43 H 1S 2S 3S 4S 5PX 5PY 5PZ 44 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27255 0.49525 0.02918 -0.04507 0.01372 0.00425 0.00631 1.10443 0.88466 0.22763 0.23942 0.17041 0.75582 0.51585 0.53338 0.43244 0.45669 0.25698 0.15450 0.35478 0.10460 0.07064 -0.01930 0.00613 0.00398 0.00503 0.01185 0.02205 0.01619 1.10444 0.88463 0.23138 0.23306 0.17178 0.75573 0.52112 0.52465 0.43253 0.46440 0.20919 0.22862 0.36704 -0.32625 -0.00909 0.06194 0.02723 0.00427 0.00811 0.00692 0.01733 0.02242 1.10438 0.88471 0.22979 0.23411 0.17653 0.75214 0.51964 0.52553 0.44627 0.45051 0.19998 0.23561 0.35498 0.25404 0.00945 0.10160 0.01415 0.00537 0.00870 0.00665 0.01736 0.02054 1.10462 0.88448 0.23047 0.23870 0.15094 0.76453 0.52515 0.54806 0.38887 0.47285 0.22138 0.20987 0.30103 0.02674 -0.04765 0.00121 -0.08934 0.00489 0.00879 0.01080 0.01923 0.01533 0.27433 0.48926 0.07418 -0.04767 0.00601 0.01337 0.00602 1.10436 0.88466 0.23514 0.22971 0.17845 0.75145 0.52638 0.51573 0.44870 0.44004 0.20400 0.20438 0.36846 -0.07922 0.02275 -0.00318 0.04753 0.00473 0.01015 0.00742 0.01502 0.02037 0.27232 0.49356 0.02505 -0.04844 0.00747 0.01129 0.00598 1.10448 0.88460 0.17953 0.25332 0.19609 0.75285 0.44551 0.55027 0.48808 0.43230 0.09041 0.20747 0.38502 -0.03957 0.29149 -0.17766 -0.00306 0.00618 0.00986 0.01325 0.03447 0.02291 0.27215 0.49087 0.04235 -0.03827 0.00624 0.01252 0.00647 1.10438 0.88479 0.23167 0.22695 0.17880 0.74080 0.54357 0.53584 0.44716 0.52211 0.34598 0.32632 0.15539 0.07602 0.04189 -0.01759 -0.04900 0.01812 0.01002 0.01108 0.01257 0.00511 0.27033 0.46695 0.01193 0.01806 0.00800 0.00764 0.00685 0.27116 0.47461 0.01252 -0.01243 0.01289 0.00495 0.00374 0.27179 0.47155 0.02113 0.00199 0.00535 0.01305 0.00317 1.10437 0.88481 0.21298 0.21730 0.20707 0.74052 0.50977 0.51817 0.49970 0.52300 0.27527 0.29405 0.26118 0.07936 0.01070 -0.02350 -0.01618 0.01259 0.01100 0.01112 0.01482 0.00746 0.27190 0.46948 0.02477 0.00950 0.00482 0.01288 0.00409 0.27124 0.47503 0.01437 0.00077 0.01290 0.00447 0.00422 0.27004 0.46742 -0.00217 -0.00548 0.00422 0.00570 0.01172 1.09540 0.89598 0.25807 0.28019 0.24838 0.85897 0.60691 0.63784 0.59088 0.66738 0.38324 0.43172 0.36552 -0.44549 0.01380 -0.01030 -0.04979 0.00940 0.00910 0.00564 0.00857 0.00525 0.26094 0.56477 0.32177 -0.15090 0.00582 0.00256 0.00350 0.24580 0.37861 0.02128 0.06420 0.00787 0.03457 0.00769 1.13189 0.85466 0.14866 0.17008 0.17716 0.58236 0.34724 0.37369 0.39101 0.19909 0.16107 0.16045 0.14566 0.31167 0.18502 0.29966 0.07785 0.02892 0.01249 0.02280 0.01955 0.02843 1.10440 0.88490 0.19621 0.21903 0.21283 0.72417 0.48227 0.52636 0.49990 0.51050 0.22492 0.32050 0.37860 -0.59346 -0.13465 -0.01952 0.09797 0.01686 0.00749 0.00630 0.01055 0.01610 1.10441 0.88491 0.19774 0.20133 0.22843 0.72574 0.48328 0.48158 0.53470 0.49946 0.24056 0.31608 0.36674 -0.68695 -0.09084 -0.06242 0.01271 0.00872 0.00949 0.01372 0.01189 0.01453 1.10438 0.88489 0.21328 0.21286 0.20580 0.73462 0.50819 0.50399 0.50126 0.47619 0.28686 0.34327 0.24414 0.25519 0.02854 0.03612 -0.02154 0.01411 0.01101 0.01189 0.01132 0.01101 0.27501 0.48548 0.08718 -0.08555 0.00436 0.00612 0.01179 1.10439 0.88490 0.21284 0.21281 0.20587 0.73746 0.50919 0.50610 0.49866 0.46768 0.28153 0.32034 0.26379 0.25837 0.00670 0.07737 -0.05120 0.01035 0.01193 0.01463 0.01162 0.01158 1.10437 0.88491 0.21261 0.21040 0.20981 0.73504 0.51012 0.50604 0.49883 0.47202 0.26593 0.27751 0.32926 0.40028 0.01045 -0.01894 0.06768 0.01738 0.00650 0.00972 0.00880 0.01783 0.27690 0.49199 0.14900 -0.04062 0.00451 0.00922 0.00885 1.10439 0.88492 0.21154 0.20997 0.20944 0.73752 0.50550 0.50749 0.50043 0.45933 0.29349 0.24820 0.31564 0.27664 0.02227 -0.00183 0.01274 0.01481 0.00495 0.01461 0.00935 0.01613 1.10435 0.88491 0.21542 0.21215 0.20780 0.73365 0.50652 0.50681 0.50782 0.46986 0.35848 0.29629 0.22915 -0.11685 0.08331 -0.03335 -0.04115 0.01591 0.00851 0.01258 0.01137 0.01001 0.27429 0.48421 0.07516 -0.02776 0.00456 0.01081 0.00589 0.27676 0.48936 0.09497 0.02865 0.00950 0.00708 0.00546 0.27510 0.48414 0.07723 -0.01797 0.00891 0.00670 0.00579 0.27461 0.48689 0.07787 -0.00496 0.00469 0.01008 0.00649 1.10435 0.88491 0.21599 0.21044 0.20852 0.73448 0.50730 0.50424 0.50948 0.46864 0.35764 0.30391 0.22405 -0.01730 0.07407 -0.05052 -0.06027 0.01564 0.00759 0.01387 0.00701 0.01416 0.27449 0.48657 0.07257 -0.02459 0.00458 0.00512 0.01158 0.27473 0.48061 0.07287 0.01058 0.00797 0.00893 0.00462 0.27518 0.48866 0.08560 -0.00093 0.00980 0.00671 0.00481 0.27419 0.48856 0.07378 -0.00897 0.00459 0.00556 0.01112 0.27462 0.48809 0.06292 -0.03173 0.01172 0.00492 0.00494 0.27679 0.48298 0.08598 -0.00253 0.00733 0.00985 0.00509 0.27660 0.48407 0.08443 0.01774 0.00831 0.00862 0.00535 0.27451 0.48981 0.05760 -0.03378 0.01117 0.00590 0.00461 Mulliken charges: 1 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 H C C C C H C H C H C H H H C H H H N H H B C C C H C C H C C H H H H C H H H H H H H H 0.223816 -0.308147 0.058537 -0.552051 0.009068 0.184501 -0.137017 0.232777 -0.127797 0.207673 -0.351986 0.210234 0.232552 0.211979 -0.355540 0.202557 0.216996 0.248559 0.133350 -0.008463 0.239979 -0.829423 0.307783 0.504178 -0.577377 0.215597 -0.556946 -0.736550 0.100153 -0.557543 -0.183538 0.172831 0.088210 0.160100 0.144345 -0.238184 0.169690 0.139698 0.130164 0.151162 0.184510 0.134501 0.114873 0.190191 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 63 64 65 66 67 68 69 70 71 72 O O O O O V V V V V -0.337827 -0.336216 -0.321779 -0.308920 -0.282364 0.030947 0.044663 0.046381 0.048112 0.049748 1.214712 1.170905 1.351429 1.238377 1.280224 0.163469 0.138480 1.219230 0.144119 0.208549 7.014986367326D+02 3.2258 -9.1838 -1.1054 9.7964 -77.3946 -139.6941 -117.0859 -45.5297 -8.0931 0.7927 33.9969 -28.3025 -5.6944 -45.5297 -8.0931 0.7927 -1166.2708 -869.2928 42.3759 -615.0891 -488.0503 -25.6958 -491.6561 -263.5260 16.0328 1.6753 -12080.1984 -7617.2581 -914.5934 -4637.7290 129.1544 -3909.1881 237.9329 318.9978 256.7847 -4237.8087 -2508.8789 -1398.5791 89.0201 107.7198 -1184.5866 0 -704.9075753 1.564E-9 1.15E-6 25.2758826,-21.042246,-4.2336366,-33.850211,-6.0170381,0.5893193 C01 [X(C16H26B1N1)] 1.2691245 -3.6131821 -0.4348796 -0.000000932 0.000000024 -0.000003625 -0.000000559 0.000000138 -0.000002675 -0.000001021 -0.000000306 -0.000002111 -0.000000456 0.000000228 -0.000002357 -0.000000779 -0.000000966 -0.000001324 -0.000000655 -0.000000482 -0.000002108 -0.000000718 0.000000483 -0.000000866 -0.000000690 0.000000303 -0.000002827 -0.000000429 0.000000074 -0.000000414 -0.000000540 0.000000368 -0.000000550 0.000001069 0.000000115 0.000001220 0.000002068 -0.000000464 0.000000660 0.000001049 0.000000065 0.000002090 0.000001312 0.000000261 0.000000727 -0.000000954 -0.000000038 0.000001518 -0.000000854 0.000000133 0.000001274 -0.000000911 -0.000000135 0.000002517 -0.000001637 -0.000000336 0.000001324 -0.000000340 -0.000000547 -0.000000163 -0.000000989 0.000000524 0.000001550 0.000000444 -0.000000584 0.000001686 -0.000000304 0.000000160 -0.000000028 -0.000001070 0.000000324 0.000000234 0.000000847 0.000000281 0.000000022 -0.000000989 0.000000041 -0.000001035 -0.000001813 -0.000000298 0.000000567 -0.000000810 0.000000005 0.000001138 0.000001659 -0.000000336 -0.000001152 0.000001455 0.000000682 0.000001028 0.000001240 0.000000151 0.000001423 0.000000726 0.000000222 -0.000001298 -0.000000906 -0.000000298 -0.000001184 -0.000000683 0.000000668 -0.000002536 -0.000001596 -0.000000069 0.000001752 -0.000001422 -0.000000378 0.000000928 0.000000288 0.000000080 0.000001448 0.000002481 0.000000106 -0.000000529 0.000001358 0.000000494 -0.000001251 0.000000731 -0.000000008 0.000002240 0.000002024 -0.000000072 0.000001708 0.000001189 0.000000039 -0.000002028 0.000001069 -0.000000190 -0.000000548 0.000000945 -0.000000270 0.000001120 0.000000104 -0.000000194 0.000002434 216.9888999999999 AuxInfo=1/0/N:11,15,2,4,31,36,25,28,27,30,3,7,23,24,5,9,22,19/E:(1,2)(5,6)(7,8,9,10)(13,14)/CRV:3.3,4.3,11.3,12.3,15.3,16.3,17.4,18.4/rA:44nHC3C3C3C3HC3HC3HCHHHCHHHN4HHB4CCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s19;s5s20;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s27;s27;s27s30;s28;s28;s30;s30;s31;s31;s36;s36;/rC:.53,.2417,1.1249;1.5714,.1781,.8274;2.3346,1.3367,.743;2.1295,-1.0625,.5347;3.6865,1.3325,.3624;1.8618,2.2801,.9836;3.4654,-1.1267,.167;1.5366,-1.9674,.5957;4.1879,.0551,.0937;3.9241,-2.0844,-.0571;5.8613,-.4497,-1.6685;5.2258,.1315,-2.3324;6.9107,-.2874,-1.9142;5.6182,-1.5086,-1.753;6.4428,-.7418,.7124;6.1529,-1.7915,.7169;7.4931,-.6453,.4382;6.2693,-.302,1.6929;5.6195,-.0014,-.276;5.8066,2.282,.5634;5.8884,1.0108,-.1725;4.6538,2.6402,.1871;4.3203,3.9974,1.0298;4.7656,3.1263,-1.3758;3.0451,4.7179,.5361;4.1669,3.7791,2.0966;5.5623,4.9063,.9331;3.4106,3.703,-1.8233;4.9795,2.2931,-2.0645;5.9507,4.104,-1.5074;2.9126,4.8938,-.9897;2.9717,5.7098,1.0058;2.1688,4.1691,.8953;6.3995,4.388,1.4173;5.4074,5.8384,1.496;5.9705,5.2741,-.5044;3.4463,4.0102,-2.8785;2.6679,2.8958,-1.7669;6.8694,3.5188,-1.3651;6.0067,4.5173,-2.5255;1.8611,5.0856,-1.2349;3.4487,5.7925,-1.3032;5.3187,6.0731,-.8656;6.9772,5.7091,-.4905; Gaussian 16 GINC-IRENE3788 ZOUBRITL Me_bicyclo-H2 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.9888999999999 AuxInfo=1/0/N:11,15,2,4,31,36,25,28,27,30,3,7,23,24,5,9,22,19/E:(1,2)(5,6)(7,8,9,10)(13,14)/CRV:3.3,4.3,11.3,12.3,15.3,16.3,17.4,18.4/rA:44nHC3C3C3C3HC3HC3HCHHHCHHHN4HHB4CCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s19;s5s20;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s27;s27;s27s30;s28;s28;s30;s30;s31;s31;s36;s36;/rC:.53,.2417,1.1249;1.5714,.1781,.8274;2.3346,1.3367,.743;2.1295,-1.0625,.5347;3.6865,1.3325,.3624;1.8618,2.2801,.9836;3.4654,-1.1267,.167;1.5366,-1.9674,.5957;4.1879,.0551,.0937;3.9241,-2.0844,-.0571;5.8613,-.4497,-1.6685;5.2258,.1315,-2.3324;6.9107,-.2874,-1.9142;5.6182,-1.5086,-1.753;6.4428,-.7418,.7124;6.1529,-1.7915,.7169;7.4931,-.6453,.4382;6.2693,-.302,1.6929;5.6195,-.0014,-.276;5.8066,2.282,.5634;5.8884,1.0108,-.1725;4.6538,2.6402,.1871;4.3203,3.9974,1.0298;4.7656,3.1263,-1.3758;3.0451,4.7179,.5361;4.1669,3.7791,2.0966;5.5623,4.9063,.9331;3.4106,3.703,-1.8233;4.9795,2.2931,-2.0645;5.9507,4.104,-1.5074;2.9126,4.8938,-.9897;2.9717,5.7098,1.0058;2.1688,4.1691,.8953;6.3995,4.388,1.4173;5.4074,5.8384,1.496;5.9705,5.2741,-.5044;3.4463,4.0102,-2.8785;2.6679,2.8958,-1.7669;6.8694,3.5188,-1.3651;6.0067,4.5173,-2.5255;1.8611,5.0856,-1.2349;3.4487,5.7925,-1.3032;5.3187,6.0731,-.8656;6.9772,5.7091,-.4905; Me_bicyclo-H2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 28 28 30 30 30 31 31 36 36 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 31 37 38 36 39 40 41 42 43 44 1.085 1.3899 1.3915 1.4045 1.0823 1.387 1.0836 1.3983 1.6359 1.3871 1.0853 1.4796 1.0874 1.0899 1.0897 1.4827 1.089 1.0898 1.0886 1.4842 1.0524 1.2644 1.6319 1.6406 1.5456 1.0997 1.5421 1.5391 1.1019 1.542 1.5416 1.0999 1.0946 1.0972 1.0999 1.5389 1.5365 1.0996 1.0984 1.5413 1.0986 1.1002 1.0966 1.0924 1.0925 1.0967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 23 23 23 34 34 35 24 24 24 31 31 37 24 24 24 36 36 39 25 25 25 28 28 41 27 27 27 30 30 43 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 30 30 30 30 30 30 31 31 31 31 31 31 36 36 36 36 36 36 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 31 37 38 37 38 38 36 39 40 39 40 40 28 41 42 41 42 42 30 43 44 43 44 44 119.6608 119.6621 120.677 122.8565 118.2455 118.8979 118.8999 120.8814 120.2181 113.5709 126.5701 119.8441 118.4392 120.1725 121.3882 125.5507 115.4553 118.9863 110.2075 109.9806 108.4519 109.9934 108.8883 109.2856 110.0614 110.0735 109.631 110.1519 108.8352 108.0491 113.8254 112.9153 100.713 112.5892 109.9686 105.8177 106.305 119.2497 112.2827 105.5604 107.7742 105.0366 113.0408 111.3684 107.0488 106.6965 111.696 106.8676 109.148 112.6175 108.7552 105.8173 114.4686 106.0754 116.1168 109.8233 108.78 108.2998 108.2502 104.9872 107.9637 110.7282 114.3998 106.376 108.8309 108.2298 114.7079 110.799 107.7569 108.3434 108.8161 106.053 115.8308 107.0895 110.87 108.0203 108.4448 106.1104 114.8806 108.886 109.6189 108.9647 108.833 105.2146 115.0234 108.991 109.0564 109.4077 108.7305 105.1736 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 25 25 25 26 26 26 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 29 29 29 23 23 23 32 32 32 33 33 33 23 23 23 34 34 34 35 35 35 24 24 24 37 37 37 38 38 38 24 24 24 39 39 39 40 40 40 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 36 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 36 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 31 37 38 31 37 38 31 37 38 36 39 40 36 39 40 36 39 40 28 41 42 28 41 42 28 41 42 30 43 44 30 43 44 30 43 44 25 41 42 25 41 42 25 41 42 27 43 44 27 43 44 27 43 44 -179.8594 0.229 0.1698 -179.7418 -179.4499 0.2621 0.5209 -179.7671 -0.6792 177.8999 179.2318 -2.1891 -0.6301 179.4561 179.6559 -0.2579 0.5673 -178.4144 -178.117 2.9013 144.8835 25.9265 -97.4973 -36.618 -155.575 81.0012 0.0725 179.0213 179.9852 -1.066 -114.4226 115.5948 3.1895 66.5245 -63.458 -175.8634 49.7083 179.8534 -62.4183 169.644 -60.2108 57.5175 -70.1853 59.9598 177.6881 66.0162 -64.5914 175.256 -173.5545 55.8379 -64.3148 -53.9507 175.4416 55.289 -70.1854 49.9248 166.4048 170.4764 -69.4134 47.0667 56.7157 176.8258 -66.6941 68.9335 -48.2752 -165.5499 -174.3243 68.4671 -48.8076 -62.1266 -179.3353 63.39 -46.2947 -169.5553 76.0558 -169.0431 67.6963 -46.6926 74.51 -48.7506 -163.1395 -63.1118 -179.1899 58.1981 172.6524 56.5743 -66.0377 56.3095 -59.7687 177.6193 58.6532 -178.2983 -62.6885 -179.9146 -56.8661 58.7436 -63.4839 59.5647 175.1744 -51.1807 69.3764 -175.2888 71.1702 -168.2727 -52.9379 -172.5478 -51.9907 63.3441 38.1475 160.6459 -84.7462 162.1987 -75.3028 39.3051 -84.4816 38.0168 152.6247 -44.1865 79.0756 -166.6102 76.6446 -160.0932 -45.779 -168.1448 -44.8826 69.4316 -45.0719 -167.5279 78.2422 -169.4294 68.1146 -46.1153 75.6885 -46.7676 -160.9975 40.58 -82.46 163.1787 -79.4733 157.4867 43.1254 165.9378 42.8979 -71.4635 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00161 0.00217 0.00266 0.00308 0.00409 0.00576 0.00817 0.00868 0.01533 0.01669 0.01708 0.01756 0.01780 0.01879 0.02026 0.02053 0.02418 0.02565 0.02641 0.02715 0.03044 0.03080 0.03336 0.03541 0.03677 0.03756 0.03768 0.03828 0.03850 0.04019 0.04053 0.04136 0.04265 0.04473 0.04592 0.04719 0.04760 0.04813 0.04836 0.04880 0.05151 0.05278 0.05511 0.05752 0.05993 0.06137 0.07054 0.07284 0.07370 0.07518 0.07592 0.07650 0.07933 0.08626 0.08727 0.09113 0.09242 0.10796 0.10858 0.11115 0.11774 0.12251 0.12484 0.13195 0.13788 0.15035 0.15249 0.15609 0.15788 0.16247 0.16991 0.17291 0.17763 0.18195 0.18568 0.18701 0.19274 0.19414 0.19541 0.20255 0.20809 0.23056 0.23395 0.24422 0.24843 0.25086 0.25934 0.26335 0.26798 0.26859 0.27307 0.29768 0.30191 0.31456 0.31726 0.31809 0.31872 0.31903 0.32186 0.32227 0.32529 0.32625 0.32727 0.32958 0.33171 0.33255 0.33779 0.33840 0.34764 0.34905 0.35018 0.35125 0.35267 0.35327 0.35662 0.35828 0.35929 0.36085 0.36317 0.37303 0.39147 0.42064 0.46497 0.48156 0.51415 0.77392 Angle between quadratic step and forces= 79.68 degrees. 1 2 0.00009754 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 2.05032 2.62644 2.62961 2.65413 2.04531 2.62111 2.04774 2.64244 3.09146 2.62128 2.05093 2.79613 2.05481 2.05969 2.05929 2.80194 2.05783 2.05941 2.05709 2.80480 1.98865 2.38942 3.08386 3.10034 2.92077 2.07816 2.91420 2.90848 2.08226 2.91399 2.91323 2.07857 2.06854 2.07345 2.07854 2.90806 2.90348 2.07800 2.07564 2.91268 2.07604 2.07905 2.07234 2.06429 2.06458 2.07254 2.08848 2.08850 2.10621 2.14425 2.06377 2.07516 2.07519 2.10978 2.09820 1.98219 2.20906 2.09167 2.06715 2.09741 2.11862 2.19127 2.01508 2.07670 1.92348 1.91952 1.89284 1.91975 1.90046 1.90739 1.92093 1.92114 1.91342 1.92251 1.89953 1.88581 1.98663 1.97074 1.75777 1.96505 1.91931 1.84687 1.85537 2.08130 1.95970 1.84238 1.88101 1.83323 1.97293 1.94375 1.86835 1.86221 1.94946 1.86519 1.90499 1.96555 1.89814 1.84686 1.99785 1.85136 2.02662 1.91678 1.89857 1.89019 1.88932 1.83237 1.88432 1.93257 1.99665 1.85661 1.89946 1.88897 2.00203 1.93381 1.88071 1.89095 1.89920 1.85097 2.02163 1.86907 1.93505 1.88531 1.89272 1.85198 2.00504 1.90042 1.91321 1.90179 1.89949 1.83634 2.00754 1.90225 1.90339 1.90952 1.89770 1.83562 -3.13914 0.00400 0.00296 -3.13709 -3.13199 0.00457 0.00909 -3.13753 -0.01185 3.10494 3.12819 -0.03821 -0.01100 3.13210 3.13559 -0.00450 0.00990 -3.11392 -3.10873 0.05064 2.52869 0.45250 -1.70165 -0.63910 -2.71530 1.41374 0.00126 3.12451 3.14133 -0.01860 -1.99705 2.01751 0.05567 1.16107 -1.10755 -3.06940 0.86757 3.13903 -1.08940 2.96085 -1.05088 1.00387 -1.22496 1.04650 3.10124 1.15220 -1.12733 3.05879 -3.02910 0.97455 -1.12250 -0.94162 3.06203 0.96498 -1.22497 0.87135 2.90431 2.97537 -1.21149 0.82147 0.98988 3.08619 -1.16403 1.20312 -0.84256 -2.88939 -3.04253 1.19498 -0.85185 -1.08431 -3.12999 1.10636 -0.80799 -2.95930 1.32742 -2.95036 1.18152 -0.81494 1.30044 -0.85086 -2.84732 -1.10151 -3.12745 1.01575 3.01335 0.98741 -1.15257 0.98279 -1.04316 3.10004 1.02369 -3.11189 -1.09412 -3.14010 -0.99250 1.02527 -1.10800 1.03960 3.05737 -0.89327 1.21085 -3.05937 1.24215 -2.93691 -0.92394 -3.01153 -0.90741 1.10556 0.66580 2.80380 -1.47910 2.83090 -1.31428 0.68600 -1.47448 0.66352 2.66380 -0.77120 1.38013 -2.90790 1.33770 -2.79415 -0.79899 -2.93468 -0.78335 1.21181 -0.78665 -2.92391 1.36558 -2.95710 1.18882 -0.80486 1.32101 -0.81625 -2.80994 0.70825 -1.43920 2.84801 -1.38707 2.74866 0.75268 2.89616 0.74871 -1.24727 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00000 -0.00015 -0.00016 -0.00015 -0.00011 -0.00012 -0.00011 -0.00000 -0.00002 0.00000 -0.00002 -0.00006 -0.00005 -0.00004 -0.00004 -0.00003 -0.00002 -0.00003 -0.00005 -0.00006 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 0.00002 0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 2.05032 2.62644 2.62961 2.65412 2.04531 2.62111 2.04774 2.64244 3.09146 2.62128 2.05093 2.79613 2.05480 2.05968 2.05929 2.80194 2.05783 2.05941 2.05709 2.80480 1.98864 2.38941 3.08386 3.10035 2.92077 2.07816 2.91420 2.90847 2.08226 2.91399 2.91323 2.07857 2.06854 2.07344 2.07854 2.90806 2.90348 2.07800 2.07564 2.91268 2.07603 2.07905 2.07234 2.06429 2.06458 2.07254 2.08848 2.08850 2.10621 2.14425 2.06378 2.07516 2.07520 2.10978 2.09820 1.98219 2.20907 2.09167 2.06715 2.09741 2.11863 2.19127 2.01508 2.07670 1.92349 1.91952 1.89285 1.91975 1.90046 1.90739 1.92094 1.92115 1.91342 1.92251 1.89953 1.88581 1.98663 1.97073 1.75778 1.96505 1.91933 1.84685 1.85536 2.08129 1.95971 1.84240 1.88102 1.83323 1.97294 1.94375 1.86835 1.86221 1.94946 1.86519 1.90500 1.96555 1.89813 1.84686 1.99786 1.85136 2.02662 1.91678 1.89858 1.89019 1.88931 1.83238 1.88432 1.93257 1.99665 1.85661 1.89946 1.88897 2.00202 1.93381 1.88071 1.89095 1.89920 1.85098 2.02163 1.86906 1.93505 1.88531 1.89272 1.85198 2.00503 1.90042 1.91322 1.90179 1.89950 1.83634 2.00754 1.90225 1.90339 1.90952 1.89770 1.83562 -3.13914 0.00401 0.00297 -3.13707 -3.13198 0.00458 0.00910 -3.13753 -0.01187 3.10496 3.12816 -0.03820 -0.01101 3.13209 3.13559 -0.00451 0.00991 -3.11389 -3.10875 0.05063 2.52855 0.45235 -1.70180 -0.63921 -2.71541 1.41363 0.00126 3.12449 3.14134 -0.01862 -1.99711 2.01746 0.05563 1.16103 -1.10758 -3.06941 0.86754 3.13899 -1.08946 2.96082 -1.05092 1.00382 -1.22500 1.04645 3.10119 1.15219 -1.12734 3.05878 -3.02911 0.97455 -1.12251 -0.94163 3.06203 0.96496 -1.22498 0.87134 2.90430 2.97537 -1.21149 0.82147 0.98986 3.08618 -1.16404 1.20311 -0.84257 -2.88939 -3.04255 1.19496 -0.85187 -1.08431 -3.12999 1.10637 -0.80800 -2.95931 1.32741 -2.95037 1.18151 -0.81496 1.30044 -0.85087 -2.84734 -1.10151 -3.12745 1.01575 3.01335 0.98741 -1.15257 0.98278 -1.04316 3.10004 1.02371 -3.11187 -1.09409 -3.14007 -0.99247 1.02531 -1.10798 1.03962 3.05740 -0.89327 1.21085 -3.05936 1.24216 -2.93690 -0.92393 -3.01152 -0.90741 1.10556 0.66582 2.80382 -1.47908 2.83093 -1.31426 0.68603 -1.47446 0.66354 2.66383 -0.77119 1.38014 -2.90788 1.33771 -2.79414 -0.79898 -2.93467 -0.78333 1.21182 -0.78668 -2.92394 1.36556 -2.95713 1.18880 -0.80489 1.32098 -0.81628 -2.80997 0.70824 -1.43922 2.84799 -1.38708 2.74865 0.75267 2.89615 0.74869 -1.24729 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000455 0.000098 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.107307e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 28 28 30 30 30 31 31 36 36 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 31 37 38 36 39 40 41 42 43 44 1.085 1.3899 1.3915 1.4045 1.0823 1.387 1.0836 1.3983 1.6359 1.3871 1.0853 1.4796 1.0874 1.0899 1.0897 1.4827 1.089 1.0898 1.0886 1.4842 1.0524 1.2644 1.6319 1.6406 1.5456 1.0997 1.5421 1.5391 1.1019 1.542 1.5416 1.0999 1.0946 1.0972 1.0999 1.5389 1.5365 1.0996 1.0984 1.5413 1.0986 1.1002 1.0966 1.0924 1.0925 1.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 23 23 23 34 34 35 24 24 24 31 31 37 24 24 24 36 36 39 25 25 25 28 28 41 27 27 27 30 30 43 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 30 30 30 30 30 30 31 31 31 31 31 31 36 36 36 36 36 36 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 31 37 38 37 38 38 36 39 40 39 40 40 28 41 42 41 42 42 30 43 44 43 44 44 119.6608 119.6621 120.677 122.8565 118.2455 118.8979 118.8999 120.8814 120.2181 113.5709 126.5701 119.8441 118.4392 120.1725 121.3882 125.5507 115.4553 118.9863 110.2075 109.9806 108.4519 109.9934 108.8883 109.2856 110.0614 110.0735 109.631 110.1519 108.8352 108.0491 113.8254 112.9153 100.713 112.5892 109.9686 105.8177 106.305 119.2497 112.2827 105.5604 107.7742 105.0366 113.0408 111.3684 107.0488 106.6965 111.696 106.8676 109.148 112.6175 108.7552 105.8173 114.4686 106.0754 116.1168 109.8233 108.78 108.2998 108.2502 104.9872 107.9637 110.7282 114.3998 106.376 108.8309 108.2298 114.7079 110.799 107.7569 108.3434 108.8161 106.053 115.8308 107.0895 110.87 108.0203 108.4448 106.1104 114.8806 108.886 109.6189 108.9647 108.833 105.2146 115.0234 108.991 109.0564 109.4077 108.7305 105.1736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 25 25 25 26 26 26 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 29 29 29 23 23 23 32 32 32 33 33 33 23 23 23 34 34 34 35 35 35 24 24 24 37 37 37 38 38 38 24 24 24 39 39 39 40 40 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 36 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 31 37 38 31 37 38 31 37 38 36 39 40 36 39 40 36 39 40 28 41 42 28 41 42 28 41 42 30 43 44 30 43 44 30 43 44 25 41 42 25 41 42 25 41 42 27 43 44 27 43 44 27 43 -179.8594 0.229 0.1698 -179.7418 -179.4499 0.2621 0.5209 -179.7671 -0.6792 177.8999 179.2318 -2.1891 -0.6301 179.4561 179.6559 -0.2579 0.5673 -178.4144 -178.117 2.9013 144.8835 25.9265 -97.4973 -36.618 -155.575 81.0012 0.0725 179.0213 179.9852 -1.066 -114.4226 115.5948 3.1895 66.5245 -63.458 -175.8634 49.7083 179.8534 -62.4183 169.644 -60.2108 57.5175 -70.1853 59.9598 177.6881 66.0162 -64.5914 175.256 -173.5545 55.8379 -64.3148 -53.9507 175.4416 55.289 -70.1854 49.9248 166.4048 170.4764 -69.4134 47.0667 56.7157 176.8258 -66.6941 68.9335 -48.2752 -165.5499 -174.3243 68.4671 -48.8076 -62.1266 -179.3353 63.39 -46.2947 -169.5553 76.0558 -169.0431 67.6963 -46.6926 74.51 -48.7506 -163.1395 -63.1118 -179.1899 58.1981 172.6524 56.5743 -66.0377 56.3095 -59.7687 177.6193 58.6532 -178.2983 -62.6885 -179.9146 -56.8661 58.7436 -63.4839 59.5647 175.1744 -51.1807 69.3764 -175.2888 71.1702 -168.2727 -52.9379 -172.5478 -51.9907 63.3441 38.1475 160.6459 -84.7462 162.1987 -75.3028 39.3051 -84.4816 38.0168 152.6247 -44.1865 79.0756 -166.6102 76.6446 -160.0932 -45.779 -168.1448 -44.8826 69.4316 -45.0719 -167.5279 78.2422 -169.4294 68.1146 -46.1153 75.6885 -46.7676 -160.9975 40.58 -82.46 163.1787 -79.4733 157.4867 43.1254 165.9378 42.8979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.084982 0.000000 2.145075 1.389851 0.000000 2.146596 1.391529 2.416920 0.000000 3.425649 2.454065 1.404503 2.861854 0.000000 2.439010 2.127657 1.082330 3.383222 2.147855 0.000000 3.377383 2.392856 2.771040 1.387031 2.476877 3.852852 0.000000 2.484686 2.158345 3.402307 1.083616 3.945458 4.277600 2.147320 0.000000 3.805050 2.720147 2.344914 2.383373 1.398319 3.339591 1.387124 3.372288 0.000000 4.281111 3.381784 3.856245 2.148241 3.450824 4.938126 1.085305 2.477891 2.161060 0.000000 6.058345 5.002598 4.630738 4.376679 3.468460 5.520914 3.093164 5.112055 2.481993 3.003614 0.000000 5.832304 4.831206 4.389709 4.385504 3.327708 5.189239 3.305946 5.156533 2.639874 3.432467 1.087356 0.000000 7.087264 6.019996 5.535244 5.427448 4.266407 6.362386 4.111683 6.164670 3.400380 3.949432 1.089939 1.785795 0.000000 6.102152 5.087236 5.010783 4.195662 4.034656 5.996133 2.909835 4.731488 2.810956 2.465332 1.089729 1.783153 1.785407 0.000000 6.008215 4.958794 4.604163 4.328829 3.467332 5.494614 3.051290 5.058332 2.470331 2.956155 2.468221 3.393288 2.706392 2.710365 0.000000 5.993067 4.988087 4.936096 4.092910 3.995980 5.921293 2.822541 4.621230 2.767587 2.377528 2.752412 3.722333 3.124041 2.542954 1.088959 0.000000 7.052882 5.991289 5.534548 5.380645 4.290390 6.369190 4.065410 6.103526 3.396128 3.880018 2.671922 3.663330 2.449720 3.010267 1.089795 1.785400 0.000000 5.792859 4.800952 4.366810 4.365464 3.333523 5.157113 3.296959 5.135731 2.648987 3.426325 3.389289 4.180872 3.663758 3.708654 1.088568 1.784526 1.786066 0.000000 5.284375 4.199565 3.690434 3.736716 2.433765 4.572930 2.470366 4.614700 1.479647 2.694725 1.482725 2.097952 2.105413 2.110281 1.484236 2.115372 2.105951 2.095023 0.000000 5.685120 4.736292 3.602871 4.970671 2.331634 3.967072 4.154234 6.024291 2.792816 4.795318 3.527941 3.653392 3.736231 4.446337 3.093653 4.091077 3.380720 2.857835 2.439982 0.000000 5.566583 4.508749 3.684246 4.350567 2.288605 4.377295 3.248811 5.328970 1.968679 3.667713 2.090849 2.424298 2.400832 2.986335 2.040073 2.951861 2.385484 2.312591 1.052351 1.471152 0.000000 4.861869 3.996551 2.717871 4.494744 1.635931 2.925571 3.949963 5.578020 2.628370 4.786905 3.801142 3.601197 4.252068 4.680474 3.861934 4.708251 4.349623 3.678815 2.850451 1.264427 2.075724 0.000000 5.336686 4.709938 3.332339 5.535960 2.819273 2.999191 5.266035 6.596693 4.053993 6.190857 5.425061 5.202755 5.808295 6.304286 5.202460 6.080023 5.654285 4.766838 4.402600 2.317097 3.581071 1.631907 0.000000 5.702158 4.873195 3.688075 5.305159 2.720906 3.835946 4.707314 6.345034 3.453282 5.440480 3.751490 3.177320 4.067496 4.727723 4.704897 5.521653 4.995487 4.840608 3.423623 2.357322 2.680345 1.640631 2.596920 0.000000 5.168071 4.781846 3.461284 5.852485 3.449976 2.746516 5.871315 6.853707 4.821104 6.884511 6.284486 5.832539 6.782299 7.115495 6.433025 7.215445 6.968351 6.077222 5.436781 3.682364 4.725366 2.650735 1.545606 3.024685 0.000000 5.165678 4.616731 3.339911 5.480118 3.037088 2.966350 5.318099 6.495690 4.228474 6.251296 5.910113 5.834564 6.336527 6.699680 5.247328 6.072778 5.778345 4.608491 4.693755 2.698271 3.971899 2.276026 1.099716 3.583661 2.138912 0.000000 6.864354 6.188183 4.816277 6.897050 4.076257 4.537964 6.432783 7.972990 5.111471 7.248075 5.961843 5.794354 6.074474 6.954754 5.720564 6.727192 5.898528 5.310673 5.054718 2.661382 4.062456 2.552833 1.542130 3.022290 2.555260 2.138155 0.000000 5.382431 4.778417 3.652867 5.469138 3.236157 3.507401 5.224061 6.443434 4.193587 6.072716 4.824391 4.038546 5.308701 5.660357 5.948171 6.645486 6.378801 6.047813 4.582158 3.668266 4.014101 2.591718 3.009018 1.539099 2.594298 3.992953 3.698022 0.000000 5.846232 4.944748 3.973942 5.112530 2.912754 4.360097 4.355138 6.089543 3.208240 4.930145 2.908128 2.192009 3.226613 3.867550 4.366125 5.079066 4.606049 4.745108 2.978759 2.754938 2.459707 2.301365 3.593508 1.101883 4.047764 4.492571 4.019143 2.123083 0.000000 7.157561 6.327845 5.079266 6.742743 4.037803 5.123528 6.028357 7.795539 4.697296 6.671421 4.557433 4.121503 4.513501 5.627822 5.352766 6.304418 5.359154 5.454987 4.298909 2.761996 3.369624 2.587727 3.017774 1.542018 3.604878 4.034451 2.598156 2.590883 2.129072 0.000000 5.638285 5.228538 3.998677 6.197917 3.887091 3.439364 6.155459 7.175190 5.119796 7.112531 6.140644 5.461913 6.609341 6.992359 6.864324 7.622601 7.328069 6.742349 5.639058 4.196190 4.959900 3.081406 2.619780 2.589677 1.541617 3.512989 3.273842 1.536457 3.491474 3.181419 0.000000 5.989688 5.708942 4.427127 6.840738 4.481692 3.604904 6.905454 7.821012 5.855462 7.923849 7.310307 6.880523 7.746510 8.168261 7.332004 8.153070 7.820020 6.891161 6.424298 4.470123 5.654772 3.594735 2.179862 3.945206 1.099933 2.519174 2.713371 3.496202 5.013126 4.215335 2.156683 0.000000 4.261751 4.035950 2.841332 5.244137 3.260888 1.915782 5.500609 6.176266 4.652274 6.564636 6.445155 6.005409 7.087929 7.151778 6.512850 7.171642 7.192711 6.118846 5.538216 4.111505 4.995021 3.002336 2.162506 3.603976 1.094623 2.363815 3.472888 3.024901 4.492147 4.481069 2.152143 1.740913 0.000000 7.192200 6.432778 5.127221 6.979927 4.220019 5.022103 6.370528 8.044516 5.041483 7.084770 5.763214 5.792661 5.763639 6.740235 5.178191 6.223896 5.242956 4.699886 4.768870 2.348561 3.767524 2.759612 2.150759 3.473201 3.483803 2.411775 1.097220 4.461394 4.304358 2.972550 4.267010 3.696786 4.268361 0.000000 7.433023 6.870251 5.502262 7.700099 4.954738 5.049286 7.351903 8.759303 6.074544 8.208803 7.054091 6.874455 7.170441 8.036121 6.707148 7.705711 6.892597 6.203754 6.106420 3.698259 5.130456 3.536904 2.188307 4.001885 2.785163 2.478001 1.099919 4.423214 5.042742 3.510536 3.646196 2.487852 3.692692 1.759043 0.000000 7.588098 6.862549 5.502694 7.482378 4.637255 5.297131 6.906315 8.562162 5.547380 7.650936 5.842016 5.508418 5.813970 6.905697 6.155919 7.172703 6.184361 6.000891 5.292122 3.181134 4.277072 3.024834 2.589792 2.612407 3.154344 3.500497 1.538881 3.280433 3.507504 1.541323 3.119431 3.385741 4.199205 2.159179 2.153367 0.000000 6.223658 5.650956 4.636736 6.254280 4.210859 4.518808 5.971900 7.172828 5.002656 6.732986 5.214085 4.302204 5.603659 6.036638 6.667496 7.342504 7.003632 6.889299 5.252512 4.517113 4.720513 3.568388 4.004883 2.186309 3.510246 5.032420 4.450750 1.099629 2.441675 2.856720 2.152514 4.266379 3.987386 5.226704 5.130804 3.688658 0.000000 4.469583 3.913803 2.973473 4.610328 2.831141 2.931493 4.533954 5.523844 3.720431 5.413334 4.625992 3.808439 5.306217 5.301290 5.799075 6.347066 6.378449 5.930108 4.396438 3.957057 4.057989 2.797746 3.430034 2.146254 2.960766 4.237212 4.439553 1.098380 2.407374 3.507717 2.157721 3.962131 2.992894 5.127420 5.177866 4.261217 1.756019 0.000000 7.558266 6.635889 5.456208 6.860292 4.230187 5.668012 5.959443 7.898245 4.616842 6.463877 4.105709 3.887212 3.845780 5.195203 4.759240 5.748627 4.580387 4.930486 3.890990 2.525462 2.945301 2.844342 3.530216 2.140179 4.435953 4.399416 2.985820 3.493921 2.358643 1.098591 4.205673 5.061017 5.256236 2.952624 3.962849 2.151795 3.774924 4.266458 0.000000 7.848578 7.052743 5.855235 7.451922 4.885261 5.873524 6.750010 8.472050 5.484439 7.349368 5.042472 4.458931 4.927072 6.087613 6.191338 7.094757 6.135583 6.410136 5.062493 3.818062 4.224533 3.565426 3.969157 2.190204 4.264319 5.029307 3.508627 2.809932 2.492924 1.100188 3.474676 4.806552 5.152897 3.964435 4.275160 2.158501 2.633885 3.788452 1.757298 0.000000 5.550133 5.331036 4.265076 6.403326 4.468669 3.576654 6.567482 7.293964 5.699515 7.553296 6.843114 6.088371 7.404609 7.607068 7.664361 8.338029 8.207397 7.551817 6.397047 5.163365 5.826815 3.975058 3.515755 3.506349 2.161861 4.257085 4.293165 2.158351 4.267346 4.214520 1.096637 2.577538 2.339351 5.302588 4.538784 4.178082 2.524037 2.393515 5.249279 4.378808 0.000000 6.724988 6.291577 5.028162 7.218625 4.766740 4.481542 7.073664 8.214513 5.951016 7.989009 6.702094 6.021907 7.023042 7.629838 7.464863 8.301179 7.799638 7.353565 6.271859 4.622433 5.485920 3.689195 3.070014 2.974539 2.168118 4.016045 3.202170 2.153506 3.894635 3.025299 1.092376 2.359203 3.017796 4.252171 3.416767 2.695644 2.378686 3.035651 4.107915 3.108559 1.739155 0.000000 7.803782 7.187387 5.824632 7.940301 5.161860 5.454934 7.505864 9.005007 6.197952 8.315280 6.594329 6.120621 6.639984 7.639293 7.084943 8.065438 7.180822 6.934781 6.110416 4.080679 5.141206 3.651721 2.982946 3.041363 2.995090 3.919699 2.157781 3.189872 3.980005 2.165273 2.682429 3.023667 4.080212 3.036313 2.374890 1.092531 3.437089 4.234904 3.029630 2.376743 3.614765 1.940962 0.000000 8.606332 7.845444 6.495690 8.390840 5.541716 6.332330 7.713220 9.471549 6.331605 8.381489 6.368966 6.129388 6.163569 7.452254 6.583870 7.641757 6.442613 6.434466 5.873616 3.771740 4.833364 3.908438 3.507242 3.513722 4.183036 4.279768 2.161733 4.303666 4.258794 2.159668 4.175492 4.275871 5.235757 2.391446 2.535229 1.096740 4.588750 5.302299 2.360968 2.550208 5.207424 3.621872 1.738884 0.000000 0.6481304 0.3266942 0.2656642 1 -704.907575336 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 3.40D-14 1.00D-09 XBig12= 1.02D+02 3.33D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 3.40D-14 1.00D-09 XBig12= 7.52D+00 3.69D-01. 132 vectors produced by pass 2 Test12= 3.40D-14 1.00D-09 XBig12= 1.70D-01 4.89D-02. 132 vectors produced by pass 3 Test12= 3.40D-14 1.00D-09 XBig12= 1.62D-03 5.28D-03. 132 vectors produced by pass 4 Test12= 3.40D-14 1.00D-09 XBig12= 1.53D-05 3.71D-04. 132 vectors produced by pass 5 Test12= 3.40D-14 1.00D-09 XBig12= 1.07D-07 2.31D-05. 132 vectors produced by pass 6 Test12= 3.40D-14 1.00D-09 XBig12= 7.00D-10 1.91D-06. 31 vectors produced by pass 7 Test12= 3.40D-14 1.00D-09 XBig12= 4.07D-12 1.17D-07. 3 vectors produced by pass 8 Test12= 3.40D-14 1.00D-09 XBig12= 2.18D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 958 with 135 vectors. Isotropic polarizability for W= 0.000000 235.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 63 64 65 66 67 68 69 70 71 72 O O O O O V V V V V -0.337827 -0.336216 -0.321779 -0.308920 -0.282364 0.030947 0.044663 0.046381 0.048112 0.049748 1.214712 1.170905 1.351429 1.238377 1.280224 0.163469 0.138480 1.219230 0.144119 0.208548 7.014986366434D+02 PT420746S 2021-03-24T19:41:08.000 -10.29126 -10.28801 -10.27978 -10.26989 -10.24891 -10.24814 -10.24811 -10.24653 -10.24588 -10.24320 -10.22709 -10.22045 -6.75052 -1.12680 -0.96077 -0.89759 -0.86352 -0.86255 -0.85170 -0.84128 -0.82521 -0.79467 -0.75180 -0.73929 -0.72074 -0.69573 -0.64983 -0.64259 -0.63558 -0.62650 -0.60596 -0.60103 -0.57974 -0.55842 -0.54584 -0.53545 -0.53160 -0.52839 -0.51131 -0.50410 -0.49977 -0.49555 -0.48496 -0.48254 -0.47659 -0.46735 -0.46065 -0.45427 -0.43749 -0.43106 -0.40993 -0.40279 -0.38729 -0.38577 -0.37711 -0.37287 -0.34833 -0.33783 -0.33622 -0.32178 -0.30892 -0.28236 0.03095 0.04466 0.04638 0.04811 0.04975 0.05720 0.05968 0.06145 0.06530 0.06680 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1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 28 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 31 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 36 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 40 H 1S 2S 3S 4S 5PX 5PY 5PZ 41 H 1S 2S 3S 4S 5PX 5PY 5PZ 42 H 1S 2S 3S 4S 5PX 5PY 5PZ 43 H 1S 2S 3S 4S 5PX 5PY 5PZ 44 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27255 0.49525 0.02918 -0.04507 0.01372 0.00425 0.00631 1.10443 0.88466 0.22763 0.23942 0.17041 0.75582 0.51585 0.53338 0.43244 0.45669 0.25698 0.15450 0.35478 0.10460 0.07064 -0.01930 0.00613 0.00398 0.00503 0.01185 0.02205 0.01619 1.10444 0.88463 0.23138 0.23306 0.17178 0.75573 0.52112 0.52465 0.43253 0.46440 0.20919 0.22862 0.36704 -0.32625 -0.00909 0.06194 0.02723 0.00427 0.00811 0.00692 0.01733 0.02242 1.10438 0.88471 0.22979 0.23411 0.17653 0.75214 0.51964 0.52553 0.44627 0.45051 0.19998 0.23561 0.35498 0.25404 0.00945 0.10160 0.01415 0.00537 0.00870 0.00665 0.01736 0.02054 1.10462 0.88448 0.23047 0.23870 0.15094 0.76453 0.52515 0.54806 0.38887 0.47285 0.22138 0.20987 0.30103 0.02674 -0.04765 0.00121 -0.08934 0.00489 0.00879 0.01080 0.01923 0.01533 0.27433 0.48926 0.07418 -0.04767 0.00601 0.01337 0.00602 1.10436 0.88466 0.23514 0.22971 0.17845 0.75145 0.52638 0.51573 0.44870 0.44004 0.20400 0.20438 0.36846 -0.07922 0.02275 -0.00318 0.04753 0.00473 0.01015 0.00742 0.01502 0.02037 0.27232 0.49356 0.02505 -0.04844 0.00747 0.01129 0.00598 1.10448 0.88460 0.17953 0.25332 0.19609 0.75285 0.44551 0.55027 0.48808 0.43230 0.09041 0.20747 0.38502 -0.03957 0.29149 -0.17766 -0.00306 0.00618 0.00986 0.01325 0.03447 0.02291 0.27215 0.49087 0.04235 -0.03827 0.00624 0.01252 0.00647 1.10438 0.88479 0.23167 0.22695 0.17880 0.74080 0.54357 0.53584 0.44716 0.52211 0.34598 0.32632 0.15539 0.07602 0.04189 -0.01759 -0.04900 0.01812 0.01002 0.01108 0.01257 0.00511 0.27033 0.46695 0.01193 0.01806 0.00800 0.00764 0.00685 0.27116 0.47461 0.01252 -0.01243 0.01289 0.00495 0.00374 0.27179 0.47155 0.02113 0.00199 0.00535 0.01305 0.00317 1.10437 0.88481 0.21298 0.21730 0.20707 0.74052 0.50977 0.51817 0.49970 0.52300 0.27527 0.29405 0.26118 0.07936 0.01070 -0.02350 -0.01618 0.01259 0.01100 0.01112 0.01482 0.00746 0.27190 0.46948 0.02477 0.00950 0.00482 0.01288 0.00409 0.27124 0.47503 0.01437 0.00077 0.01290 0.00447 0.00422 0.27004 0.46742 -0.00217 -0.00548 0.00422 0.00570 0.01172 1.09540 0.89598 0.25807 0.28019 0.24838 0.85897 0.60691 0.63784 0.59088 0.66738 0.38324 0.43172 0.36552 -0.44549 0.01380 -0.01030 -0.04979 0.00940 0.00910 0.00564 0.00857 0.00525 0.26094 0.56477 0.32177 -0.15090 0.00582 0.00256 0.00350 0.24580 0.37861 0.02128 0.06420 0.00787 0.03457 0.00769 1.13189 0.85466 0.14866 0.17008 0.17716 0.58236 0.34724 0.37369 0.39101 0.19909 0.16107 0.16045 0.14566 0.31167 0.18502 0.29966 0.07785 0.02892 0.01249 0.02280 0.01955 0.02843 1.10440 0.88490 0.19621 0.21903 0.21283 0.72417 0.48227 0.52636 0.49990 0.51050 0.22492 0.32050 0.37860 -0.59346 -0.13465 -0.01952 0.09797 0.01686 0.00749 0.00630 0.01055 0.01610 1.10441 0.88491 0.19774 0.20133 0.22843 0.72574 0.48328 0.48158 0.53470 0.49946 0.24056 0.31608 0.36674 -0.68695 -0.09084 -0.06242 0.01271 0.00872 0.00949 0.01372 0.01189 0.01453 1.10438 0.88489 0.21328 0.21286 0.20580 0.73462 0.50819 0.50399 0.50126 0.47619 0.28686 0.34327 0.24414 0.25519 0.02854 0.03612 -0.02154 0.01411 0.01101 0.01189 0.01132 0.01101 0.27501 0.48548 0.08718 -0.08555 0.00436 0.00612 0.01179 1.10439 0.88490 0.21284 0.21281 0.20587 0.73746 0.50919 0.50610 0.49866 0.46768 0.28153 0.32034 0.26379 0.25837 0.00670 0.07737 -0.05120 0.01035 0.01193 0.01463 0.01162 0.01158 1.10437 0.88491 0.21261 0.21040 0.20981 0.73504 0.51012 0.50604 0.49883 0.47202 0.26593 0.27751 0.32926 0.40028 0.01045 -0.01894 0.06768 0.01738 0.00650 0.00972 0.00880 0.01783 0.27690 0.49199 0.14900 -0.04062 0.00451 0.00922 0.00885 1.10439 0.88492 0.21154 0.20997 0.20944 0.73752 0.50550 0.50749 0.50043 0.45933 0.29349 0.24820 0.31564 0.27664 0.02227 -0.00183 0.01274 0.01481 0.00495 0.01461 0.00935 0.01613 1.10435 0.88491 0.21542 0.21215 0.20780 0.73365 0.50652 0.50681 0.50782 0.46986 0.35848 0.29629 0.22915 -0.11685 0.08331 -0.03335 -0.04115 0.01591 0.00851 0.01258 0.01137 0.01001 0.27429 0.48421 0.07516 -0.02776 0.00456 0.01081 0.00589 0.27676 0.48936 0.09497 0.02865 0.00950 0.00708 0.00546 0.27510 0.48414 0.07723 -0.01797 0.00891 0.00670 0.00579 0.27461 0.48689 0.07787 -0.00496 0.00469 0.01008 0.00649 1.10435 0.88491 0.21599 0.21044 0.20852 0.73448 0.50730 0.50424 0.50948 0.46864 0.35764 0.30391 0.22405 -0.01730 0.07407 -0.05052 -0.06027 0.01564 0.00759 0.01387 0.00701 0.01416 0.27449 0.48657 0.07257 -0.02459 0.00458 0.00512 0.01158 0.27473 0.48061 0.07287 0.01058 0.00797 0.00893 0.00462 0.27518 0.48866 0.08560 -0.00093 0.00980 0.00671 0.00481 0.27419 0.48856 0.07378 -0.00897 0.00459 0.00556 0.01112 0.27462 0.48809 0.06292 -0.03173 0.01172 0.00492 0.00494 0.27679 0.48298 0.08598 -0.00253 0.00733 0.00985 0.00509 0.27660 0.48407 0.08443 0.01774 0.00831 0.00862 0.00535 0.27451 0.48981 0.05760 -0.03378 0.01117 0.00590 0.00461 Mulliken charges: 1 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 H C C C C H C H C H C H H H C H H H N H H B C C C H C C H C C H H H H C H H H H H H H H 0.223816 -0.308147 0.058537 -0.552051 0.009068 0.184501 -0.137017 0.232777 -0.127797 0.207673 -0.351986 0.210234 0.232552 0.211979 -0.355540 0.202556 0.216996 0.248559 0.133350 -0.008463 0.239979 -0.829423 0.307783 0.504178 -0.577378 0.215597 -0.556946 -0.736550 0.100153 -0.557543 -0.183538 0.172831 0.088210 0.160100 0.144345 -0.238184 0.169690 0.139698 0.130164 0.151162 0.184510 0.134501 0.114873 0.190191 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 15 19 22 23 24 25 27 28 30 31 36 C C C C C C C C N B C C C C C C C C -0.084330 0.243038 -0.319274 0.009068 0.070655 -0.127797 0.302779 0.312571 0.373330 -0.837886 0.523379 0.604331 -0.316336 -0.252502 -0.427161 -0.276218 0.135473 0.066880 -0.00000 244.844 7.453 268.971 -15.465 -0.742 192.474 235.654 1.538 242.489 -11.828 3.373 194.353 -0.0003 0.0004 0.0006 6.3939 9.8855 10.5693 28.2986 69.1102 87.2240 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7499 69.1041 87.1802 101.8047 119.2616 157.0820 166.4615 203.7774 216.7867 232.4789 246.3016 252.5604 293.9899 333.5668 340.2434 353.4525 364.6918 381.5132 405.3578 485.4505 505.0506 516.6120 525.3817 573.8015 596.0150 598.9342 639.2644 706.5690 732.8835 760.1727 765.3558 775.9209 788.5766 796.7500 827.1449 840.8439 860.6443 883.1997 890.8644 902.6346 937.8581 952.7417 956.8428 974.4964 977.9013 1013.1157 1016.4297 1019.9780 1045.8339 1057.6233 1071.7799 1079.3304 1092.7037 1099.1313 1102.1297 1125.4744 1134.7043 1138.1184 1155.6309 1157.2212 1170.6754 1189.7645 1201.6382 1203.9694 1227.0275 1237.2448 1258.6351 1273.2636 1278.7459 1286.9368 1307.0038 1313.5428 1324.2633 1328.2381 1334.6257 1344.2650 1357.8107 1375.7429 1380.4780 1387.7225 1391.3723 1397.3891 1439.0983 1449.8426 1476.5229 1478.5243 1481.8861 1485.0230 1487.6790 1490.4961 1491.8144 1496.7090 1501.5477 1507.7942 1513.8497 1515.2693 1534.7762 1540.5703 1637.2387 1676.5774 2063.2262 2954.1498 2966.2645 2984.1041 2988.4586 2993.7295 2997.6040 3004.5826 3023.2239 3030.0895 3034.5759 3037.0003 3041.3262 3065.1695 3078.2411 3083.0723 3085.3841 3111.2104 3171.7448 3176.6445 3182.3051 3187.1926 3189.6133 3195.0230 3211.6949 3224.8968 3.6416 3.7191 3.0994 2.7415 3.1724 2.4905 3.0089 3.4127 1.5052 1.7297 1.9357 1.3886 2.1119 3.0334 2.4217 3.2392 2.9014 2.3542 2.1333 2.9408 2.3198 3.3197 3.5490 3.3752 3.3970 4.1768 4.5127 2.2208 1.7485 3.8285 2.2864 1.9572 2.5284 3.1400 2.7718 2.0812 1.4828 1.5775 1.7908 1.7728 1.7040 2.9633 2.8624 1.3851 1.6676 1.8078 1.8072 1.3495 1.8241 1.9880 2.2740 1.2744 2.1294 2.4390 1.9661 1.4921 1.3000 1.4727 1.0619 1.8234 1.6853 1.1653 2.0492 1.6999 1.6041 1.6450 1.4084 1.4357 1.7458 1.2669 1.7064 1.5388 1.7875 2.3262 1.3246 1.3540 1.3298 1.3631 1.3488 1.3895 1.4849 1.4731 1.3278 1.1501 1.2902 1.0894 1.1120 1.2114 1.3843 1.1504 1.0947 1.1095 1.1173 1.0961 1.1884 1.2842 1.0861 1.3630 5.2008 5.6568 1.0733 1.0829 1.0760 1.0721 1.0630 1.0701 1.0682 1.0781 1.1003 1.0987 1.0770 1.0831 1.0814 1.0848 1.0318 1.0340 1.0954 1.0891 1.1071 1.1059 1.0890 1.1011 1.0960 1.1066 1.0963 1.0921 0.0017 0.0105 0.0139 0.0167 0.0266 0.0362 0.0491 0.0835 0.0417 0.0551 0.0692 0.0522 0.1075 0.1989 0.1652 0.2384 0.2274 0.2019 0.2065 0.4083 0.3486 0.5220 0.5772 0.6547 0.7110 0.8828 1.0865 0.6532 0.5533 1.3035 0.7891 0.6943 0.9264 1.1744 1.1173 0.8669 0.6471 0.7250 0.8374 0.8510 0.8831 1.5848 1.5440 0.7750 0.9396 1.0932 1.1000 0.8272 1.1755 1.3102 1.5391 0.8747 1.4980 1.7360 1.4071 1.1136 0.9862 1.1239 0.8356 1.4387 1.3609 0.9719 1.7434 1.4518 1.4229 1.4836 1.3146 1.3713 1.6820 1.2363 1.7174 1.5643 1.8469 2.4179 1.3901 1.4416 1.4445 1.5200 1.5144 1.5766 1.6937 1.6948 1.6202 1.4244 1.6572 1.4031 1.4388 1.5740 1.8051 1.5057 1.4354 1.4644 1.4842 1.4682 1.6046 1.7372 1.5074 1.9059 8.2139 9.3684 2.6920 5.5682 5.5779 5.6250 5.5934 5.6504 5.6552 5.7342 5.9254 5.9432 5.8432 5.8859 5.8933 6.0050 5.7605 5.7905 6.1437 6.2111 6.5621 6.5753 6.4978 6.5898 6.5695 6.6554 6.6628 6.6920 2.4639 0.7049 1.9754 1.2779 3.8881 1.6745 11.0131 1.8558 1.0566 2.8762 0.1894 2.1224 1.5800 1.9558 4.0253 1.5308 1.4869 0.3425 0.1158 9.0554 5.0897 10.2123 3.1282 9.3003 2.0711 0.1804 1.9148 5.5592 11.2895 0.7021 20.2301 25.9185 10.2127 2.5094 0.1197 0.3823 1.5223 1.8640 2.8665 1.3854 12.9376 7.5502 21.8070 0.2174 8.0382 0.1815 0.0422 0.0690 12.2188 12.1812 12.9858 5.0212 2.3345 16.2370 1.2379 0.3484 12.1394 3.0195 0.5432 11.4302 2.3286 0.4996 6.0260 22.7772 10.5082 12.9199 4.9015 46.4281 35.9807 2.1582 41.0798 4.0464 14.2808 29.0882 32.7100 11.2147 0.2599 6.1050 0.8485 0.0646 1.4666 0.5666 140.7826 7.5135 0.0747 2.2624 2.3282 21.4918 2.1857 10.9379 0.9306 2.7690 9.6095 20.1692 50.2769 10.8619 12.4044 35.1771 13.9830 4.4719 529.5790 764.9903 313.9983 60.5398 68.6176 29.2185 347.6731 103.1238 58.3615 107.3880 109.5477 79.4726 47.1374 20.5043 6.7186 5.6898 112.3390 111.9433 2.2079 13.2513 1.5555 2.7574 14.6194 2.5673 18.9167 17.3876 0.05 -0.04 0.24 0.03 -0.02 0.16 0.02 -0.01 0.15 0.01 -0.01 0.07 -0.01 0.00 0.04 0.03 -0.02 0.22 -0.01 0.01 -0.02 0.02 -0.01 0.08 -0.03 0.02 -0.03 -0.02 0.02 -0.08 -0.10 0.02 -0.11 -0.15 -0.02 -0.09 -0.12 0.05 -0.16 -0.07 0.01 -0.07 0.01 0.05 -0.13 0.01 0.05 -0.10 -0.00 0.05 -0.18 0.05 0.07 -0.13 -0.04 0.04 -0.10 -0.04 -0.00 0.13 -0.04 0.03 -0.11 -0.01 0.00 0.06 -0.08 0.02 -0.01 0.09 -0.03 0.05 -0.06 -0.01 -0.12 -0.16 0.05 -0.01 -0.09 0.03 0.06 0.12 -0.06 -0.06 0.15 -0.04 0.07 0.09 -0.02 0.11 0.06 -0.04 -0.14 -0.11 0.00 -0.15 -0.08 -0.02 -0.19 -0.12 0.06 0.14 -0.14 0.05 0.03 0.01 0.00 0.08 0.18 -0.10 -0.07 0.12 -0.07 -0.08 0.09 -0.01 0.19 0.16 -0.05 0.10 0.07 -0.05 -0.22 0.08 -0.05 -0.12 0.04 -0.01 0.01 0.01 0.01 0.14 -0.01 -0.04 -0.01 -0.00 -0.04 0.01 -0.05 -0.02 -0.14 0.05 -0.06 0.20 -0.04 -0.02 -0.11 -0.09 -0.01 -0.27 0.05 -0.05 0.20 0.09 -0.07 0.32 0.01 -0.04 0.04 0.09 -0.07 0.32 -0.07 0.00 -0.01 -0.08 0.03 0.03 -0.07 -0.02 -0.05 -0.09 0.01 -0.02 0.06 -0.02 -0.04 0.10 -0.03 -0.05 0.04 0.03 -0.08 0.08 -0.05 -0.02 -0.00 -0.02 0.01 -0.05 -0.01 -0.12 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