Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 Cl Cl Cl Cl S O O N C C C C C C C C C C H H H H H H H H H 1 1 1 1 2 3 3 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 339.9894999999999 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,18,17,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)/CRV:1.3,2.3,7.3,8.3,16.1,17.1/rA:27nClClClClSO1O1NCCCCC3C3C3C3CCHHHHHHHHH/rB:;;;;;;s5;;s9;s9;s10;s6s8s9;s7s8s10;s11;s12s15;s1s2s5;s3s4s17;s9;s10;s11;s11;s12;s12;s15;s16;s18;/rC:2.7588,-1.7164,.6219;1.0247,-1.0297,-1.5931;2.8561,1.3871,1.44;3.6334,.7871,-1.2788;.2452,-.474,1.2254;-1.9326,-2.3626,.3618;-.8057,2.0096,-.1921;-1.1082,-.2185,.2571;-3.1548,-.6322,-.8367;-2.7577,.8359,-1.05;-4.4931,-.8146,-.1016;-3.7956,1.8477,-.5446;-2.0319,-1.2372,-.0186;-1.4571,1.0098,-.2945;-4.617,.1693,1.0227;-4.2912,1.4405,.8102;1.6115,-.5348,-.0082;2.2885,.8397,-.1376;-3.1906,-1.1764,-1.7835;-2.5418,1.0363,-2.1029;-4.5798,-1.8444,.2436;-5.3051,-.6622,-.8203;-4.6263,1.8793,-1.2575;-3.3578,2.8453,-.5382;-4.9743,-.1668,1.9876;-4.3711,2.1825,1.5942;1.5565,1.5601,-.4958; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 991 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 739 ENuc 2178.7385356901 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-04 Converg. threshold II (energy diff.) 1.000e-07 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 off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 1.658e-05 Time for diagonalization 0.218 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.105 sec Total time needed 0.326 sec 17 17 17 17 16 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 339.9894999999999 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,18,17,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)/CRV:1.3,2.3,7.3,8.3,16.1,17.1/rA:27nClClClClSO1O1NCCCCC3C3C3C3CCHHHHHHHHH/rB:;;;;;;s5;;s9;s9;s10;s6s8s9;s7s8s10;s11;s12s15;s1s2s5;s3s4s17;s9;s10;s11;s11;s12;s12;s15;s16;s18;/rC:2.7588,-1.7164,.6219;1.0247,-1.0297,-1.5931;2.8561,1.3871,1.44;3.6334,.7871,-1.2788;.2452,-.474,1.2254;-1.9326,-2.3626,.3618;-.8057,2.0096,-.1921;-1.1082,-.2185,.2571;-3.1548,-.6322,-.8367;-2.7577,.8359,-1.05;-4.4931,-.8146,-.1016;-3.7956,1.8477,-.5446;-2.0319,-1.2372,-.0186;-1.4571,1.0098,-.2945;-4.617,.1693,1.0227;-4.2912,1.4405,.8102;1.6115,-.5348,-.0082;2.2885,.8397,-.1376;-3.1906,-1.1764,-1.7835;-2.5418,1.0363,-2.1029;-4.5798,-1.8444,.2436;-5.3051,-.6622,-.8203;-4.6263,1.8793,-1.2575;-3.3578,2.8453,-.5382;-4.9743,-.1668,1.9876;-4.3711,2.1825,1.5942;1.5565,1.5601,-.4958; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 339.9894999999999 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,18,17,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)/CRV:1.3,2.3,7.3,8.3,16.1,17.1/rA:27nClClClClSO1O1NCCCCC3C3C3C3CCHHHHHHHHH/rB:;;;;;;s5;;s9;s9;s10;s6s8s9;s7s8s10;s11;s12s15;s1s2s5;s3s4s17;s9;s10;s11;s11;s12;s12;s15;s16;s18;/rC:2.7588,-1.7164,.6219;1.0247,-1.0297,-1.5931;2.8561,1.3871,1.44;3.6334,.7871,-1.2788;.2452,-.474,1.2254;-1.9326,-2.3626,.3618;-.8057,2.0096,-.1921;-1.1082,-.2185,.2571;-3.1548,-.6322,-.8367;-2.7577,.8359,-1.05;-4.4931,-.8146,-.1016;-3.7956,1.8477,-.5446;-2.0319,-1.2372,-.0186;-1.4571,1.0098,-.2945;-4.617,.1693,1.0227;-4.2912,1.4405,.8102;1.6115,-.5348,-.0082;2.2885,.8397,-.1376;-3.1906,-1.1764,-1.7835;-2.5418,1.0363,-2.1029;-4.5798,-1.8444,.2436;-5.3051,-.6622,-.8203;-4.6263,1.8793,-1.2575;-3.3578,2.8453,-.5382;-4.9743,-.1668,1.9876;-4.3711,2.1825,1.5942;1.5565,1.5601,-.4958; -2830.77991384 2178.73853569 -5009.51844953 -8236.52656961 3227.00812008 -5655.90333565 2825.12342182 2.00200221 87.999979698192 87.999979698192 175.999959396384 -159.724039792956 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.9795 -2765.7381 -2765.4848 -2765.4679 -2422.1837 -523.6815 -523.5410 -394.8954 -284.6361 -283.6149 -283.5131 -283.4027 -280.9646 -280.9363 -280.4388 -280.4249 -280.1287 -280.1039 -261.2575 -261.0146 -260.7623 -260.7453 -220.6175 -200.1078 -199.8687 -199.8457 -199.8402 -199.6121 -199.6025 -199.5945 -199.5934 -199.3518 -199.3447 -199.3336 -199.3300 -164.9984 -164.8521 -164.6281 -33.1511 -32.5583 -30.1610 -29.4054 -27.6462 -27.2436 -26.3184 -25.7940 -25.2289 -24.5051 -23.8471 -22.3858 -21.7057 -21.0462 -20.1921 -19.5592 -18.2497 -17.7231 -17.6247 -17.3557 -16.7811 -16.2748 -16.2352 -15.7102 -15.6486 -15.3332 -15.1771 -14.8047 -14.6495 -14.5733 -14.2851 -13.8708 -13.7693 -13.5599 -13.2323 -12.4958 -12.3689 -12.1105 -11.9817 -11.7664 -11.6825 -11.5244 -11.3665 -11.1875 -10.9609 -10.9240 -10.8556 -10.2499 -9.8834 -9.7448 0.9500 1.1758 1.4257 1.6760 1.7605 2.2114 2.4770 3.0357 3.2700 3.6364 3.7620 3.8199 4.0041 4.3198 4.5012 4.8519 4.9617 5.0117 5.3595 5.7372 5.7865 6.0002 6.3080 6.6166 6.7408 6.9164 7.0267 7.1847 7.4682 7.6017 8.0415 8.2240 8.3097 8.3805 8.4761 8.6585 8.7902 8.8379 8.9441 9.0225 9.2470 9.4073 9.5613 9.6653 9.8666 10.2460 10.3096 10.4081 10.4931 10.6788 10.8377 10.9313 11.0530 11.2130 11.3354 11.4358 11.5265 11.5980 11.7921 11.9887 12.0237 12.1654 12.2540 12.3127 12.3966 12.6243 12.6753 12.6888 12.7292 12.9176 13.1347 13.2825 13.4356 13.5874 13.6296 13.7315 13.8194 14.0968 14.1355 14.1972 14.2827 14.4083 14.6725 14.7995 14.8844 15.0128 15.1121 15.4049 15.6437 15.8464 15.8996 15.9905 16.4374 16.8102 16.9734 17.1953 17.3578 17.7656 17.7825 18.1221 18.4517 18.7120 18.7703 18.9878 19.1407 19.3174 19.4016 19.6244 19.7183 20.0383 20.1877 20.3141 20.3951 20.8881 20.9807 21.1211 21.3376 21.6154 21.7511 22.1500 22.3628 22.9519 23.1191 23.2806 23.4711 23.6026 23.7780 24.0342 24.3799 24.4612 24.6417 24.7038 25.2115 25.2966 25.4322 25.8138 25.9834 26.5226 26.5809 26.8455 27.2360 27.3825 27.6472 27.8491 28.0549 28.4958 28.5769 28.7988 29.0398 29.2354 29.5139 29.7088 29.9114 30.1922 30.3049 30.6873 30.7514 30.8428 31.2157 31.3629 31.5155 31.7859 31.8850 32.1599 32.3747 32.6086 32.7135 32.8444 33.0100 33.3221 33.4259 33.8030 33.9502 34.1970 34.5485 34.5787 34.9461 35.3105 35.4419 35.5671 36.2528 36.3248 36.6514 36.7895 37.3039 37.6747 37.8081 38.0902 38.3955 38.8196 38.8943 39.2029 39.5376 39.8090 40.0444 40.2299 40.4660 40.8086 41.1033 41.3644 41.5408 41.8376 42.0686 42.2178 42.3777 42.7045 43.1629 43.5675 43.6091 43.9871 44.3686 44.4310 44.8253 45.1113 45.3317 45.5964 45.6805 45.9193 46.2756 46.7332 47.1854 47.4100 47.5734 47.7224 48.2353 48.2937 48.4516 48.7249 48.8863 49.1500 49.2127 49.5449 49.7032 49.8129 49.9748 50.1547 50.4882 50.7105 50.8055 51.2394 51.3405 51.3735 51.6449 51.6885 51.7696 51.9427 52.1802 52.2835 52.4251 52.5807 52.6591 52.8805 53.4264 53.5690 53.8313 54.0275 54.3347 54.4529 54.5712 54.7088 54.7717 55.0601 55.1177 55.7626 55.8806 56.2008 56.4634 56.5163 57.0090 57.2761 57.4408 57.7302 57.9102 58.2053 58.3880 58.4252 58.6881 58.9668 59.0400 59.1261 59.2022 59.3437 59.4093 59.5013 59.6873 59.8308 60.1008 60.4433 60.6010 60.8080 61.4094 61.6115 61.8214 61.9975 62.1736 62.3342 62.4701 63.0407 63.2195 63.3046 63.4076 63.7329 63.9979 64.1758 64.4676 64.5653 64.6358 65.0259 65.3323 65.4956 65.8236 65.9744 66.0329 66.1644 66.4536 66.8150 66.8801 67.1877 67.3581 67.5295 68.0981 68.4697 68.5739 69.0245 69.4314 69.6263 69.8042 70.2393 70.4925 71.0812 71.3425 71.9790 72.0693 72.4836 73.0737 73.1678 73.5138 73.6197 73.7392 74.8782 75.4976 75.7909 76.1230 76.4200 76.5319 76.7676 77.3790 77.5372 78.0182 78.3172 78.4630 78.7499 79.0045 79.2165 79.5828 79.9453 80.4142 80.6243 80.7759 81.0147 81.1771 81.3621 82.0147 82.4297 82.5351 82.6209 83.0452 83.3212 83.7898 84.1190 84.3347 84.5672 85.0161 85.1288 85.4576 85.8055 86.0454 86.3657 86.5742 86.6640 87.0299 87.2299 87.8056 88.0392 88.2083 88.6489 88.8297 89.0347 89.7211 89.8113 89.8767 90.1599 90.3815 90.5515 90.8886 91.2297 91.5138 91.7164 91.8076 92.1319 92.3755 92.6852 92.9497 93.1021 93.4114 93.5823 93.7313 94.0052 94.2113 94.6676 94.8615 95.3751 95.4413 95.6980 95.9468 96.0517 96.5075 96.6819 96.7693 97.2256 97.2854 97.5777 97.8259 98.2352 98.3470 98.8013 99.0628 99.1475 99.5898 99.8649 100.1343 100.7327 100.9331 101.3483 101.4463 101.9714 102.1535 102.8547 103.0743 103.3423 103.4608 103.6347 103.9106 104.3192 104.3843 104.5915 105.1943 105.3262 105.8098 106.7022 106.8534 106.9848 107.5857 108.1174 108.2979 108.5709 108.7269 108.8636 109.2553 109.4615 109.7693 110.3456 110.5615 110.8738 110.9201 111.3929 111.4149 111.6945 111.8955 112.3030 112.4894 112.6739 112.8991 113.2386 113.5237 113.7341 114.4308 114.5119 114.5664 115.6533 115.8185 116.0901 116.6122 117.1147 117.2758 117.6714 117.7204 118.3983 118.7332 119.2637 119.3874 119.7343 120.4612 120.7581 120.9315 121.2545 121.7596 122.0259 122.4812 122.9098 123.0619 123.1908 123.5662 124.2344 125.6923 126.0802 126.5897 126.8254 127.1543 127.4783 128.7865 129.3842 129.4963 129.9860 130.2795 130.6875 131.3774 132.0777 132.2435 132.6918 133.0600 134.2314 134.3020 134.4915 135.2335 135.2945 135.4493 135.6947 136.8108 136.9980 137.1980 137.7329 138.3050 138.4556 138.6154 139.2788 139.8307 140.0083 140.6602 141.0119 141.4496 142.2404 142.7938 143.4612 143.8772 144.2586 144.7787 144.8931 145.7964 146.1393 146.4368 147.3792 147.5090 148.2272 148.8578 149.0904 150.2492 150.7882 151.4258 151.9199 152.2936 152.6543 153.6452 154.4687 154.8036 156.0647 156.8561 157.1429 157.7561 158.0401 159.8275 159.9804 160.9643 161.8005 162.5528 165.8822 170.7718 172.0716 172.5843 176.1959 176.5764 177.9715 179.5101 180.9457 181.1894 185.9720 187.2624 187.7425 188.8040 189.0446 189.2836 190.4085 190.8070 194.7491 195.4383 196.3859 197.0445 202.8126 220.8075 221.2398 221.9181 221.9542 222.1183 222.6442 223.2300 224.1236 224.3166 224.7629 224.9265 225.3784 225.6048 225.8014 226.3856 227.0499 227.5654 227.7813 228.9230 229.0565 248.3852 256.0227 261.4870 294.9726 295.2012 295.3414 296.1653 296.3823 296.5251 297.5947 298.2296 309.7668 310.1176 311.4589 313.7772 542.4812 603.4204 614.5771 620.8733 629.8526 634.7089 636.0459 637.6984 640.8990 645.4261 646.9638 692.0913 693.6754 703.9850 704.4311 893.2021 1199.0288 1199.7056 -0.0000000 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 Cl Cl Cl Cl S O O N C C C C C C C C C C H H H H H H H H H -0.028430 -0.054337 -0.057933 -0.063489 0.088077 -0.286039 -0.339887 -0.112451 0.022404 0.086787 -0.112148 -0.133331 0.158140 0.139851 -0.192742 -0.168092 0.102846 -0.052519 0.088965 0.089561 0.108115 0.093340 0.094721 0.105057 0.126753 0.127577 0.169204 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 Cl Cl Cl Cl S O O N C C C C C C C C C C H H H H H H H H H 17.0284 17.0543 17.0579 17.0635 15.9119 8.2860 8.3399 7.1125 5.9776 5.9132 6.1121 6.1333 5.8419 5.8601 6.1927 6.1681 5.8972 6.0525 0.9110 0.9104 0.8919 0.9067 0.9053 0.8949 0.8732 0.8724 0.8308 17.0000 17.0000 17.0000 17.0000 16.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0284 -0.0543 -0.0579 -0.0635 0.0881 -0.2860 -0.3399 -0.1125 0.0224 0.0868 -0.1121 -0.1333 0.1581 0.1399 -0.1927 -0.1681 0.1028 -0.0525 0.0890 0.0896 0.1081 0.0933 0.0947 0.1051 0.1268 0.1276 0.1692 1.2853 1.2674 1.2317 1.2270 2.2931 2.2197 2.1629 3.1224 3.8540 3.7830 3.9577 3.9698 4.2196 4.2430 3.8612 3.8296 4.3073 4.3128 1.0265 1.0269 1.0211 1.0040 1.0035 1.0227 1.0041 1.0038 1.0150 1.2853 1.2674 1.2317 1.2270 2.2931 2.2197 2.1629 3.1224 3.8540 3.7830 3.9577 3.9698 4.2196 4.2430 3.8612 3.8296 4.3073 4.3128 1.0265 1.0269 1.0211 1.0040 1.0035 1.0227 1.0041 1.0038 1.0150 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.1412 1.0825 1.1027 1.1229 1.0307 0.9838 2.1474 2.0650 1.0206 1.0671 0.9576 0.9200 0.9263 0.9788 0.9093 0.9243 0.9747 0.9624 0.9998 0.9946 0.9604 0.9961 1.0002 1.8515 0.9864 0.9851 0.9748 0.9671 0 16 1 16 2 17 3 17 4 7 4 16 5 12 6 13 7 12 7 13 8 9 8 10 8 12 8 18 9 11 9 13 9 19 10 14 10 20 10 21 11 15 11 22 11 23 14 15 14 24 15 25 16 17 17 26 -0.015748341 -2830.795662180263 -43.36678 41.61096 -1.75582 6.10868 -5.67880 0.42988 -1.91891 1.20631 -0.71260 1.94307 4.93888