Orca 5.0.4 RELEASE 1 2 3 4 5 15s8p3d2f1g 20s14p4d2f1g 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 9s6p4d2f1g 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 F Si C C C C C C O H H H H H 1 2 3 3 3 3 3 3 4 5 5 5 5 5 135.1475032 AuxInfo=1/0/N:6,5,7,4,8,3,1,9,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.3/rA:14nFSi3C3C3C3C3C3C3O1HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;/rC:2.176,1.3992,-.005;1.6099,-.0882,-.1615;-.2094,-.0228,.0173;-.9033,-1.2364,.0322;-2.282,-1.2493,.1614;-2.9774,-.0528,.2656;-2.2983,1.1578,.2468;-.9183,1.1752,.1281;2.4481,-1.3219,-.4084;-.3604,-2.169,-.0554;-2.8147,-2.1905,.1792;-4.0553,-.0634,.362;-2.8455,2.0874,.3258;-.3984,2.1242,.1186; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 498 RIJ-COSX (HFX calculated with COS-X)) on IntName C6FH5OSi_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 676 ENuc 476.2720939328 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 6.353e-06 Time for diagonalization 0.111 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.085 sec Total time needed 0.198 sec 9 14 6 6 6 6 6 6 8 1 1 1 1 1 135.1475032 AuxInfo=1/0/N:6,5,7,4,8,3,1,9,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.3/rA:14nFSi3C3C3C3C3C3C3O1HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;/rC:2.176,1.3992,-.005;1.6099,-.0882,-.1615;-.2094,-.0228,.0173;-.9033,-1.2364,.0322;-2.282,-1.2493,.1614;-2.9774,-.0528,.2656;-2.2983,1.1578,.2468;-.9183,1.1752,.1281;2.4481,-1.3219,-.4084;-.3604,-2.169,-.0554;-2.8147,-2.1905,.1792;-4.0553,-.0634,.362;-2.8455,2.0874,.3258;-.3984,2.1242,.1186; 0 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 135.1475032 AuxInfo=1/0/N:6,5,7,4,8,3,1,9,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.3/rA:14nFSi3C3C3C3C3C3C3O1HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;/rC:2.176,1.3992,-.005;1.6099,-.0882,-.1615;-.2094,-.0228,.0173;-.9033,-1.2364,.0322;-2.282,-1.2493,.1614;-2.9774,-.0528,.2656;-2.2983,1.1578,.2468;-.9183,1.1752,.1281;2.4481,-1.3219,-.4084;-.3604,-2.169,-.0554;-2.8147,-2.1905,.1792;-4.0553,-.0634,.362;-2.8455,2.0874,.3258;-.3984,2.1242,.1186; -695.06722264 476.27209393 -1171.33931657 -1901.63048551 730.29116894 -1388.81356065 693.74633801 2.00190399 35.999978554134 35.999978554134 71.999957108268 -22.280718692629 -1.395062547686 -23.675781240315 0 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1845.3019 -699.3459 -543.1291 -295.7552 -295.6840 -295.6658 -295.5123 -295.4415 -295.4131 -159.2503 -110.5402 -110.3754 -110.2621 -39.8649 -30.5119 -29.2172 -25.7889 -25.7660 -21.0871 -21.0771 -18.9209 -18.1027 -16.6687 -16.5888 -16.2410 -16.0508 -15.1628 -14.8560 -13.3577 -13.2114 -12.7621 -11.8944 -11.0540 -10.7860 -9.4545 -9.2535 -0.1329 0.9713 1.0643 1.8486 2.0734 2.2336 2.7073 2.9802 3.0480 4.0044 4.0567 4.1985 4.6825 4.7562 5.1889 5.3966 5.6133 5.6732 5.9845 6.1091 6.3875 6.5807 7.2962 7.7059 7.7538 7.8766 8.3303 8.4836 8.9090 9.1088 9.2020 9.3040 9.4187 9.6112 9.8338 10.3631 10.4597 10.5001 10.9073 11.4274 11.4409 11.6559 11.9454 12.2056 12.2224 12.9804 13.1579 13.2618 13.4614 13.8705 13.9879 14.3683 14.4927 15.0431 15.1768 15.6878 16.0026 16.2245 16.3357 16.4546 17.1932 17.3894 17.4584 17.8237 18.1243 18.3770 18.6988 19.4387 19.5899 20.3194 20.4443 20.7744 20.8863 21.0395 21.4578 21.7429 21.8765 22.2408 22.3217 22.4693 22.8496 22.9983 23.1046 23.2817 23.6002 24.1522 24.2488 24.3736 24.6193 24.7712 25.0099 25.3156 25.9417 26.0531 26.3653 26.6620 26.9516 27.2880 27.3308 27.5583 27.7372 28.2649 28.3627 28.7805 28.9559 29.5752 30.1858 30.2868 30.3915 30.7211 31.2668 31.4758 31.6314 31.7435 32.2315 32.5045 33.3798 33.7680 34.0752 34.1234 34.4501 35.1689 35.4126 35.7354 35.8063 36.0428 36.2850 37.4456 37.7633 37.8067 38.5327 38.6719 39.8747 40.4021 40.6469 41.1254 42.1288 42.8685 43.3516 43.6109 43.8924 44.6927 44.9991 45.5115 45.6876 46.1678 46.3102 46.7983 47.5021 48.0650 48.2304 48.5744 48.9915 49.3743 49.5616 50.0941 50.3316 50.3953 50.6231 50.9827 51.1887 51.3899 51.4988 52.4176 52.5826 52.7660 53.3708 53.9195 53.9701 54.4774 54.6533 54.8869 55.2277 55.3896 55.5893 55.9942 56.4938 56.6393 56.8866 57.3539 57.4514 57.5563 57.7083 58.2331 58.7975 59.1380 59.2445 59.4308 59.5078 59.8071 60.2158 60.3915 60.7038 61.2942 61.5733 61.7217 61.8442 61.9371 62.1878 62.3755 62.8008 62.9215 63.5685 64.4643 64.5824 64.7205 64.7838 65.1488 65.4493 66.1761 66.2075 66.4083 66.8896 67.1537 67.4172 67.6401 68.0802 68.9085 69.3949 69.8795 70.2022 70.4362 70.6159 70.6755 71.0265 71.1830 71.4135 71.7654 71.8578 72.4089 73.1155 73.4718 73.7457 74.2611 74.3962 74.6749 75.2597 75.4436 75.5815 75.6423 76.1564 76.2773 76.5578 76.9687 77.1777 77.9509 78.0897 78.3329 78.5545 79.0454 79.4832 79.6260 79.8069 80.2341 80.3362 80.6809 81.1425 81.4300 82.7853 83.0215 83.1820 85.0270 85.3205 85.6574 85.9676 86.6976 87.7478 88.5597 88.7776 89.4750 89.4955 90.4400 90.5796 90.9695 91.9117 92.0668 93.3215 94.5617 95.0447 96.0144 96.7892 96.8688 97.4300 97.5598 97.8153 97.8211 98.3923 98.8294 99.7816 99.8437 100.3784 101.2629 101.3263 102.0960 102.5900 102.8791 102.9464 104.9244 105.3859 107.1886 107.3955 108.4122 109.1810 109.8013 110.5054 111.6674 113.2168 114.0143 114.5197 115.0861 115.9583 116.1363 116.3041 117.2036 117.4741 117.5615 118.5380 119.6328 120.4130 120.5504 121.6248 122.2393 122.4788 122.8515 125.0679 126.2669 127.2366 128.6469 128.8652 129.5252 129.6790 130.6739 131.1826 131.8261 134.0068 134.3066 134.7082 135.6364 135.9674 137.0081 137.8555 138.4264 138.7315 138.8091 139.6367 141.4403 141.8769 142.3808 142.8686 143.1743 143.7153 144.5406 144.8456 145.6743 146.8829 147.1569 147.4642 147.5455 147.8023 148.1088 149.1585 149.1913 149.3277 150.4730 150.7349 151.3759 151.9867 152.2007 152.5319 153.5599 154.4389 154.9925 155.3368 155.5067 155.8284 155.8930 156.1034 156.9183 157.3578 158.4736 158.5714 159.4635 160.3831 160.5994 160.8433 161.2400 162.6693 162.8434 163.5011 163.8326 164.1175 164.3297 165.4921 165.7346 166.5707 166.9582 167.1403 167.6012 167.9901 168.0836 168.4732 168.9095 169.0085 169.1499 169.8282 171.0412 171.1837 171.6023 171.9978 172.1511 172.2613 172.3222 172.9812 173.0760 173.5581 174.2932 174.9569 175.2211 175.6764 176.1006 176.2139 176.9211 177.1094 177.2528 177.5211 177.8177 178.1575 179.6211 180.0128 180.0697 180.7990 181.1525 181.5269 182.1207 182.4204 183.8630 183.9477 184.4857 184.7477 184.9817 185.4410 185.6686 185.7047 186.6833 187.6946 187.8325 187.8768 188.6227 188.7251 189.3321 189.6039 189.6516 189.8933 190.6248 191.4007 193.8723 194.8824 195.0886 195.2895 195.6858 196.6802 197.1385 198.8960 199.0093 199.0653 199.5243 200.1558 201.1950 201.5041 202.3927 203.6270 205.3162 205.6330 206.2984 206.6143 207.7866 208.2186 208.5196 208.5574 209.2575 209.8475 210.5162 210.8647 210.9655 211.1805 212.0734 212.8952 214.4938 215.0259 215.2056 215.3313 217.1651 218.1155 218.8136 219.1762 219.8345 221.1272 221.2327 222.2225 223.7636 224.0121 225.2267 226.4000 226.6286 226.7493 226.8260 227.5335 228.6699 228.7358 229.0176 230.5801 231.0147 231.2152 231.4239 231.9510 232.9691 233.0672 233.3366 233.6279 234.2405 234.5766 234.8163 234.8749 236.3764 237.3463 237.5487 239.1872 240.3498 241.1097 241.3384 242.2082 243.3181 243.3668 244.4626 244.8649 245.2784 248.5576 248.7165 248.8210 250.1569 250.8624 250.8979 252.1789 252.2696 252.8126 254.0304 255.2442 255.4079 257.7271 259.5478 261.1044 261.3968 263.1413 265.7467 266.8976 269.6521 270.6705 271.7051 271.9280 274.0861 274.1844 274.8091 275.3513 279.0039 279.9827 281.2671 282.2453 282.8994 285.9435 287.2463 287.6875 290.0951 293.8113 299.8689 300.0677 301.6471 304.8600 309.6900 310.1012 316.0216 317.4784 317.7057 318.6721 318.7361 318.9442 319.0428 319.2419 320.9666 321.5515 322.3501 323.1613 324.8549 329.8469 330.1262 335.3993 336.5711 339.8894 342.4205 346.3457 349.4428 350.3766 353.4599 356.7679 358.5511 362.3160 366.3595 374.4918 390.5427 407.1650 407.6570 411.3558 413.8904 417.4454 420.5927 424.1460 440.0873 443.1461 446.7783 451.8001 455.4306 461.0328 473.0441 773.6265 787.4828 791.6732 800.8656 805.3635 813.9588 1328.8707 1504.1868 1605.6226 4036.8666 4050.1204 4054.0924 4062.3856 4066.9377 4076.2140 6937.6808 7821.1260 8670.6480 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 F Si C C C C C C O H H H H H -0.415057 1.019548 -0.123650 -0.059769 -0.119280 -0.053607 -0.117395 -0.057361 -0.625680 0.135247 0.101351 0.103038 0.100103 0.112513 0 1 2 3 4 5 6 7 8 9 10 11 12 13 F Si C C C C C C O H H H H H 0.259778 -0.332228 -0.124736 0.087017 0.079310 0.090697 0.076494 0.076749 0.034222 -0.036930 -0.055337 -0.052261 -0.056252 -0.046526 0 1 2 3 4 5 6 7 8 9 10 11 12 13 F Si C C C C C C O H H H H H 9.4151 12.9805 6.1237 6.0598 6.1193 6.0536 6.1174 6.0574 8.6257 0.8648 0.8986 0.8970 0.8999 0.8875 9.0000 14.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4151 1.0195 -0.1237 -0.0598 -0.1193 -0.0536 -0.1174 -0.0574 -0.6257 0.1352 0.1014 0.1030 0.1001 0.1125 0.9754 4.2342 3.6785 3.7454 3.8079 3.8056 3.8206 3.7357 2.0934 0.9857 0.9880 0.9829 0.9873 0.9860 0.9754 4.2342 3.6785 3.7454 3.8079 3.8056 3.8206 3.7357 2.0934 0.9857 0.9880 0.9829 0.9873 0.9860 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9814 1.0675 2.0992 1.2960 1.2689 1.3559 0.9605 1.3456 0.9801 1.3481 0.9776 1.3689 0.9793 0.9708 0 1 1 2 1 8 2 3 2 7 3 4 3 9 4 5 4 10 5 6 5 11 6 7 6 12 7 13 -695.875178889 -0.012235890 -695.887414779600 -11.89828 9.81917 -2.07911 -1.50921 2.30749 0.79828 0.88054 -0.58198 0.29857 2.24702 5.71147