Orca 5.0.2 RELEASE 1 2 3 4 5 6 7 17s13p8d1f 14s9p3d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 5s5p3d1f 5s5p3d1f 5s5p3d1f 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 27 28 29 30 31 32 Br Cl S P O O O C C C C C C C C C C C H H H H H H H H H H H H H H H 1 2 3 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 358.5116609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,1,2,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,17.4/rA:33nBrClSP4OOO1CCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s3;s8;s9;s5;s6;s2s11;s11;s12;s13;s14;s1s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:4.6077,1.2662,-.3854;-.1766,1.768,2.2955;-3.759,-1.2979,.7106;-2.1748,-.435,-.2764;-.9713,-.6299,.8141;-2.5482,1.1069,-.1598;-1.8265,-.9336,-1.6202;-3.2969,-3.0653,.5549;-3.6639,-3.6824,-.7832;-3.2911,-5.1587,-.8261;.2872,-.1979,.5112;-2.5257,1.9805,-1.3018;.7976,.9201,1.163;1.0739,-.8681,-.4131;-1.133,2.4918,-1.5857;2.0883,1.3569,.9052;2.3616,-.4384,-.6823;2.8596,.674,-.0215;-3.836,-3.551,1.3705;-2.2346,-3.1767,.7773;-4.7357,-3.5606,-.9528;-3.1569,-3.1441,-1.5839;-2.2194,-5.3037,-.6804;-3.8099,-5.7288,-.0535;-3.5518,-5.5974,-1.7887;-2.9376,1.4703,-2.1743;-3.1969,2.7982,-1.0417;.6732,-1.7328,-.923;-.7058,2.9813,-.7109;-.4672,1.6871,-1.8974;-1.1708,3.2219,-2.3949;2.4706,2.2249,1.424;2.9647,-.9699,-1.4047; 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 1062 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 818 ENuc 2243.3716699747 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 7.175e-06 Time for diagonalization 0.255 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.139 sec Total time needed 0.397 sec 35 17 16 15 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 358.5116609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,1,2,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,17.4/rA:33nBrClSP4OOO1CCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s3;s8;s9;s5;s6;s2s11;s11;s12;s13;s14;s1s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:4.6077,1.2662,-.3854;-.1766,1.768,2.2955;-3.759,-1.2979,.7106;-2.1748,-.435,-.2764;-.9713,-.6299,.8141;-2.5482,1.1069,-.1598;-1.8265,-.9336,-1.6202;-3.2969,-3.0653,.5549;-3.6639,-3.6824,-.7832;-3.2911,-5.1587,-.8261;.2872,-.1979,.5112;-2.5257,1.9805,-1.3018;.7976,.9201,1.163;1.0739,-.8681,-.4131;-1.133,2.4918,-1.5857;2.0883,1.3569,.9052;2.3616,-.4384,-.6823;2.8596,.674,-.0215;-3.836,-3.551,1.3705;-2.2346,-3.1767,.7773;-4.7357,-3.5606,-.9528;-3.1569,-3.1441,-1.5839;-2.2194,-5.3037,-.6803;-3.8099,-5.7288,-.0535;-3.5518,-5.5974,-1.7887;-2.9376,1.4703,-2.1743;-3.1969,2.7982,-1.0417;.6732,-1.7328,-.923;-.7058,2.9813,-.7109;-.4672,1.6871,-1.8974;-1.1708,3.2219,-2.3949;2.4706,2.2249,1.424;2.9647,-.9699,-1.4047; 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 4 358.5116609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,1,2,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,17.4/rA:33nBrClSP4OOO1CCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s3;s8;s9;s5;s6;s2s11;s11;s12;s13;s14;s1s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:4.6077,1.2662,-.3854;-.1766,1.768,2.2955;-3.759,-1.2979,.7106;-2.1748,-.435,-.2764;-.9713,-.6299,.8141;-2.5482,1.1069,-.1598;-1.8265,-.9336,-1.6202;-3.2969,-3.0653,.5549;-3.6639,-3.6824,-.7832;-3.2911,-5.1587,-.8261;.2872,-.1979,.5112;-2.5257,1.9805,-1.3018;.7976,.9201,1.163;1.0739,-.8681,-.4131;-1.133,2.4918,-1.5857;2.0883,1.3569,.9052;2.3616,-.4384,-.6823;2.8596,.674,-.0215;-3.836,-3.551,1.3705;-2.2346,-3.1767,.7773;-4.7357,-3.5606,-.9528;-3.1569,-3.1441,-1.5839;-2.2194,-5.3037,-.6804;-3.8099,-5.7288,-.0535;-3.5518,-5.5974,-1.7887;-2.9376,1.4703,-2.1743;-3.1969,2.7982,-1.0417;.6732,-1.7328,-.923;-.7058,2.9813,-.7109;-.4672,1.6871,-1.8974;-1.1708,3.2219,-2.3949;2.4706,2.2249,1.424;2.9647,-.9699,-1.4047; -4428.04483008 2243.37166997 -6671.41650005 -10598.51141028 3927.09491023 -8847.50652785 4419.46169777 2.00194212 94.000009051921 94.000009051921 188.000018103842 -190.171349533424 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -13141.4195 -2765.4646 -2420.8004 -2103.0036 -1703.9612 -1535.2886 -1535.2206 -1535.2192 -524.8313 -524.5155 -522.5442 -282.1447 -281.9013 -281.7255 -281.5392 -280.8643 -280.5939 -280.4656 -280.4075 -279.7077 -279.5941 -279.4749 -260.7319 -239.9912 -219.3510 -199.5745 -199.3309 -199.3173 -184.2664 -180.8341 -180.5272 -180.5204 -163.6633 -163.5719 -163.4316 -134.0244 -133.9944 -133.9400 -75.0317 -74.9446 -74.9407 -74.6878 -74.6876 -33.2882 -32.0782 -29.7358 -28.0784 -26.8108 -25.6908 -25.3378 -24.4145 -23.8794 -23.7176 -23.1274 -21.6120 -20.6773 -20.5549 -19.8568 -19.3042 -18.7544 -17.7322 -16.9349 -16.5819 -16.4265 -16.1160 -15.7664 -15.4148 -15.1387 -14.9441 -14.8882 -14.6219 -14.2437 -13.9567 -13.9502 -13.5545 -13.3927 -13.2995 -13.0809 -12.8343 -12.5929 -12.4745 -12.3051 -12.0468 -11.8907 -11.7544 -11.4066 -11.3472 -11.1284 -10.9561 -10.7804 -10.6759 -9.6834 -9.5223 -9.0116 0.9739 1.0882 1.9032 2.0799 3.0263 3.2110 3.3797 3.4524 3.8043 3.9813 4.1345 4.1859 4.3894 4.4788 4.5218 4.7306 4.8870 4.9934 5.3849 5.4171 5.5082 5.5981 5.6815 5.8126 5.9723 6.1125 6.1699 6.3246 6.5216 6.9038 7.0116 7.2646 7.4375 7.5268 7.6772 7.7822 7.8273 8.0517 8.1284 8.3238 8.3361 8.6174 8.7288 8.8282 8.9164 9.0297 9.1100 9.3076 9.3986 9.4919 9.6070 9.6831 9.9271 10.2230 10.2412 10.5498 10.5898 10.7725 10.8594 10.9954 11.2454 11.2765 11.3967 11.6066 11.7362 11.8900 12.0829 12.3051 12.3262 12.5028 12.7124 12.9441 12.9596 13.0961 13.1891 13.3084 13.3731 13.4265 13.6185 13.6834 13.9242 14.0577 14.1151 14.2130 14.3373 14.3999 14.4049 14.7408 14.8463 14.9230 15.0057 15.0480 15.1963 15.3510 15.4669 15.7080 16.0037 16.0104 16.1592 16.1999 16.3330 16.5331 16.7641 16.8383 17.1058 17.2236 17.5091 17.7666 17.9418 18.1007 18.1986 18.3431 18.4801 18.5947 18.7110 18.8994 19.1603 19.6823 19.8804 19.9830 20.2987 20.4601 20.6343 20.8538 20.9865 21.1852 21.4526 21.6356 21.7151 21.7554 22.0727 22.2639 22.3075 22.6391 22.9352 23.1274 23.3721 23.6280 23.8167 24.0480 24.1749 24.2711 24.6132 24.8337 24.9889 25.1826 25.4564 25.4750 25.8534 26.1281 26.3757 26.4302 26.7656 27.0853 27.2202 27.4808 27.7075 27.8322 27.8764 28.0232 28.2064 28.3717 28.4344 28.5870 28.6736 29.0584 29.2370 29.4445 29.5647 29.6936 29.8658 30.1025 30.2892 30.4622 30.7644 30.9465 31.3662 31.5514 31.8285 31.9648 32.0303 32.3164 32.5800 32.8519 32.9269 33.0693 33.2267 33.5687 33.8536 34.0453 34.1316 34.2283 34.3596 34.5580 34.7031 34.7164 34.8191 35.1240 35.2711 35.5938 35.6402 35.9376 36.0446 36.2651 36.4268 36.5709 36.8943 37.4849 37.5672 37.7448 38.0113 38.1324 38.2758 38.4085 38.6328 38.8295 38.9387 39.0619 39.2027 39.6926 39.8404 40.2357 40.4065 40.5869 40.7549 40.7717 40.9718 41.1344 41.2803 41.3194 41.4216 41.6271 41.7345 41.9660 42.1552 42.3876 42.4692 42.5944 42.7621 42.8685 43.1054 43.2048 43.3168 43.4732 43.6373 44.0192 44.0713 44.3529 44.6066 44.8693 44.9540 44.9826 45.1773 45.3322 45.5727 45.7333 45.9012 45.9185 46.0500 46.2759 46.4856 46.5797 46.6151 46.7587 47.0476 47.2569 47.6023 47.8254 47.9817 48.1030 48.3245 48.4743 48.5068 48.8084 49.0366 49.4284 49.7493 49.9564 50.1384 50.7247 50.8926 51.1292 51.4194 51.6382 51.7401 52.0923 52.2890 52.5492 52.6623 52.9884 53.1032 53.2898 53.4422 53.5934 53.9387 54.0699 54.3492 54.8369 55.2383 55.5185 55.8030 56.1767 56.3428 56.4933 56.8659 57.3564 57.5005 57.7925 58.0354 58.3550 58.4901 58.8246 59.1465 59.3356 59.4635 59.6271 60.0189 60.0899 60.3913 60.5650 60.9730 61.3221 61.5268 61.6915 61.7771 62.2316 62.6246 63.0294 63.1501 63.6027 63.9962 64.3772 64.5623 64.8104 64.8874 65.3362 65.4712 65.8153 65.8385 66.5162 66.8354 67.4226 67.4456 67.7610 68.3557 68.6956 68.8656 69.1402 69.2547 69.7138 70.4545 70.8474 70.9778 71.4158 71.5726 71.7837 72.3131 72.6018 72.8049 73.2257 73.4577 73.7177 73.8225 74.1928 74.4160 74.7748 74.9556 75.0936 75.3011 75.7757 76.0133 76.3013 76.8146 77.2942 77.3621 77.7519 78.1843 78.7081 78.9342 79.0093 79.3720 79.5900 79.6864 80.1050 80.1534 80.2066 80.5320 80.7162 80.8493 80.8912 81.0757 81.1916 81.5087 82.0431 82.4107 82.5219 82.6928 82.7893 82.9371 83.3514 83.4092 83.9804 84.0959 84.3792 84.4009 84.6296 84.8536 84.9995 85.2105 85.3787 85.5470 85.7547 85.8329 85.9832 86.2054 86.4728 86.6678 87.1685 87.4173 87.6126 87.7557 87.9250 88.0800 88.1532 88.5072 88.6227 88.9585 89.0961 89.1943 89.3390 89.8075 89.9679 90.0698 90.1391 90.2340 90.4686 90.8098 90.8476 91.0492 91.3073 91.7542 92.0197 92.3275 92.4988 92.5448 92.9198 93.1681 93.4110 93.9018 94.1885 94.3409 94.4407 94.6578 95.0764 95.3524 95.7633 95.8948 96.2889 96.4837 96.6386 96.9226 97.0578 97.2447 97.4156 97.6571 97.8073 98.1755 98.3492 98.8983 98.9316 99.2891 99.3315 99.5603 99.7309 99.8687 100.3839 100.5084 101.2135 101.2818 101.4878 101.7313 101.8870 102.3077 102.7731 103.0504 103.4749 103.8387 103.9558 104.5571 104.7506 104.8576 105.1859 105.5494 105.7927 106.1522 106.2418 106.6647 106.8471 106.9846 107.1987 107.4236 107.5448 107.8517 108.0836 108.3120 108.6575 108.9176 108.9390 109.2548 109.5162 109.7137 110.2024 110.5723 110.9243 110.9989 111.2988 111.4724 111.7291 111.7902 111.9246 112.1230 112.3740 112.6519 112.7411 112.9099 113.3653 113.6757 113.7660 113.8909 114.1627 114.2294 114.4046 114.6407 114.8780 115.0434 115.4982 115.6212 115.8780 116.1681 116.4073 116.4555 117.2123 117.3512 117.6231 118.1137 118.3479 118.6014 118.6577 118.8799 119.0258 119.2230 119.4062 119.5495 119.7874 120.0032 120.3634 120.4471 120.9233 121.0966 121.2463 121.3981 122.4881 122.5291 122.7072 123.4463 123.9261 125.4085 125.8003 125.9658 126.2382 126.4966 126.5627 126.7403 126.9321 127.7585 128.3127 129.3455 129.4675 129.6347 129.6987 130.3915 130.6529 131.1776 131.5424 132.1932 132.9035 133.0504 133.2173 133.7941 133.8859 134.1709 134.3469 134.4958 134.7992 134.8865 135.0817 135.4517 136.2110 136.9539 137.3714 137.8311 137.9408 138.4639 140.5036 141.2885 141.5360 141.7075 142.1429 142.3077 142.4506 142.9266 143.2227 143.6028 143.7532 143.9257 144.2441 144.4993 144.8315 145.2151 146.0157 146.0515 146.6477 146.9487 147.1100 147.2125 147.4364 147.9507 148.0503 148.3749 148.5331 148.6820 148.7540 149.5625 150.0470 150.2008 150.7577 151.0081 151.3927 152.0019 152.3314 152.6399 153.0157 153.2232 153.5612 153.7102 153.7566 153.8462 154.7316 154.8331 154.9322 155.7875 156.2147 156.5288 156.9287 157.3645 157.8068 158.2555 158.4464 159.2623 162.0088 162.7997 163.1042 164.8141 167.2362 168.3833 168.9676 169.9510 172.8349 174.3360 176.0173 176.8123 177.3126 179.3300 180.5386 183.1640 183.7060 185.7367 187.0587 187.4340 187.7421 188.8385 189.3184 190.4137 190.9494 191.2923 191.9043 194.8498 195.7242 197.0600 198.2200 198.7094 201.9240 214.8483 215.1398 222.0304 223.6366 224.0555 227.7660 229.5685 230.1175 236.9539 246.6996 256.3995 261.7304 295.8264 298.1553 313.1699 457.7988 529.1365 612.4018 624.0061 630.6900 631.5596 633.3307 633.9899 636.2243 639.2009 645.5589 646.9144 649.8994 716.4426 1196.2268 1204.3653 1207.1970 -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 27 28 29 30 31 32 Br Cl S P O O O C C C C C C C C C C C H H H H H H H H H H H H H H H -0.018286 -0.044231 -0.130846 0.774747 -0.331512 -0.335636 -0.518591 -0.117659 -0.095411 -0.249567 0.231056 0.037366 -0.051503 -0.130951 -0.257483 -0.052619 -0.075172 -0.074209 0.115821 0.100705 0.058788 0.084389 0.076232 0.073917 0.090213 0.094182 0.095127 0.124839 0.086448 0.095106 0.095499 0.119237 0.130006 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 Br Cl S P O O O C C C C C C C C C C C H H H H H H H H H H H H H H H 35.0183 17.0442 16.1308 14.2253 8.3315 8.3356 8.5186 6.1177 6.0954 6.2496 5.7689 5.9626 6.0515 6.1310 6.2575 6.0526 6.0752 6.0742 0.8842 0.8993 0.9412 0.9156 0.9238 0.9261 0.9098 0.9058 0.9049 0.8752 0.9136 0.9049 0.9045 0.8808 0.8700 35.0000 17.0000 16.0000 15.0000 8.0000 8.0000 8.0000 6.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0183 -0.0442 -0.1308 0.7747 -0.3315 -0.3356 -0.5186 -0.1177 -0.0954 -0.2496 0.2311 0.0374 -0.0515 -0.1310 -0.2575 -0.0526 -0.0752 -0.0742 0.1158 0.1007 0.0588 0.0844 0.0762 0.0739 0.0902 0.0942 0.0951 0.1248 0.0864 0.0951 0.0955 0.1192 0.1300 1.2331 1.2661 2.3172 5.5117 2.0976 2.1306 2.0693 3.9066 3.8726 3.9473 3.8344 3.8822 4.0336 4.0187 3.9125 3.8931 3.8943 4.0524 1.0050 1.0233 1.0152 1.0324 1.0039 1.0026 1.0063 1.0041 0.9907 1.0217 1.0082 1.0085 1.0146 1.0152 1.0012 1.2331 1.2661 2.3172 5.5117 2.0976 2.1306 2.0693 3.9066 3.8726 3.9473 3.8344 3.8822 4.0336 4.0187 3.9125 3.8931 3.8943 4.0524 1.0050 1.0233 1.0152 1.0324 1.0039 1.0026 1.0063 1.0041 0.9907 1.0217 1.0082 1.0085 1.0146 1.0152 1.0012 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.1706 1.1136 1.2012 0.9651 1.0508 1.1835 1.9246 0.9222 0.8745 0.9415 0.9767 0.9916 0.9391 0.9958 0.9961 0.9947 0.9919 0.9935 1.3321 1.4230 0.9584 0.9955 0.9802 1.3947 1.4369 0.9590 0.9868 0.9802 0.9843 1.3754 0.9614 1.3717 0.9688 0 17 1 12 2 3 2 7 3 4 3 5 3 6 4 10 5 11 7 8 7 18 7 19 8 9 8 20 8 21 9 22 9 23 9 24 10 12 10 13 11 14 11 25 11 26 12 15 13 16 13 27 14 28 14 29 14 30 15 17 15 31 16 17 16 32 -0.017870678 -4428.062700756083 -64.94626 64.63125 -0.31502 -31.03081 30.77875 -0.25207 -10.63196 10.43495 -0.19701 0.44899 1.14123