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:4.8772,.0677,-.3335;.0674,2.7352,-.4132;-2.3019,-2.1043,.9501;-2.1054,-.1746,.2234;-.9289,.46,1.165;-3.3608,.5659,.8545;-1.8445,-.0678,-1.2215;-2.5306,-3.055,-.6006;-3.9869,-3.311,-.9514;-4.7874,-2.0589,-1.2715;.378,.347,.7984;-3.5739,1.9815,.6993;.9824,1.3604,.0639;1.1255,-.7525,1.1871;-4.0708,2.344,-.6818;2.3242,1.2835,-.2709;2.4668,-.8446,.8552;3.0562,.1755,.1249;-2.008,-3.9944,-.4183;-2.0056,-2.5357,-1.4012;-3.9891,-3.979,-1.8182;-4.466,-3.8637,-.1399;-4.3093,-1.47,-2.0544;-5.7888,-2.3214,-1.6117;-4.9,-1.4217,-.3945;-4.3166,2.2311,1.456;-2.6591,2.5251,.9441;.6498,-1.5376,1.7593;-4.9671,1.7801,-.9388;-4.325,3.4043,-.7038;-3.3174,2.1606,-1.4451;2.78,2.0818,-.8391;3.0393,-1.7069,1.1667; 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 2247.9058146426 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 7.700e-06 Time for diagonalization 0.252 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.138 sec Total time needed 0.394 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:4.8772,.0677,-.3335;.0674,2.7352,-.4132;-2.3019,-2.1043,.9501;-2.1054,-.1746,.2234;-.9289,.46,1.165;-3.3608,.5659,.8545;-1.8445,-.0678,-1.2215;-2.5306,-3.055,-.6006;-3.9869,-3.311,-.9514;-4.7874,-2.0589,-1.2715;.378,.347,.7984;-3.5739,1.9815,.6993;.9824,1.3604,.0639;1.1255,-.7525,1.1871;-4.0708,2.344,-.6818;2.3242,1.2835,-.2709;2.4668,-.8446,.8552;3.0562,.1755,.1249;-2.008,-3.9944,-.4183;-2.0056,-2.5357,-1.4012;-3.9891,-3.979,-1.8182;-4.466,-3.8637,-.1399;-4.3093,-1.47,-2.0544;-5.7888,-2.3214,-1.6117;-4.9,-1.4217,-.3945;-4.3166,2.2311,1.456;-2.6591,2.5251,.9441;.6498,-1.5376,1.7593;-4.9671,1.7801,-.9388;-4.325,3.4043,-.7038;-3.3174,2.1606,-1.4451;2.78,2.0818,-.8391;3.0393,-1.7069,1.1667; 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:4.8772,.0677,-.3335;.0674,2.7352,-.4132;-2.3019,-2.1043,.9501;-2.1054,-.1746,.2234;-.9289,.46,1.165;-3.3608,.5659,.8545;-1.8445,-.0678,-1.2215;-2.5306,-3.055,-.6006;-3.9869,-3.311,-.9514;-4.7874,-2.0589,-1.2715;.378,.347,.7984;-3.5739,1.9815,.6993;.9824,1.3604,.0639;1.1255,-.7525,1.1871;-4.0708,2.344,-.6818;2.3242,1.2835,-.2709;2.4668,-.8446,.8552;3.0562,.1755,.1249;-2.008,-3.9944,-.4183;-2.0056,-2.5357,-1.4012;-3.9891,-3.979,-1.8182;-4.466,-3.8637,-.1399;-4.3093,-1.47,-2.0544;-5.7888,-2.3214,-1.6117;-4.9,-1.4217,-.3945;-4.3166,2.2311,1.456;-2.6591,2.5251,.9441;.6498,-1.5376,1.7593;-4.9671,1.7801,-.9388;-4.325,3.4043,-.7038;-3.3174,2.1606,-1.4451;2.78,2.0818,-.8391;3.0393,-1.7069,1.1667; -4428.04502011 2247.90581464 -6675.95083476 -10607.74634631 3931.79551156 -8847.51199311 4419.46697300 2.00194097 93.999945611769 93.999945611769 187.999891223538 -190.174064806648 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 -13141.3838 -2765.4976 -2420.7800 -2102.9875 -1703.9260 -1535.2534 -1535.1857 -1535.1837 -524.8598 -524.4936 -522.5416 -282.1260 -281.8715 -281.6900 -281.5145 -280.7611 -280.5563 -280.4565 -280.4027 -279.8257 -279.5063 -279.2445 -260.7659 -239.9560 -219.3332 -199.6081 -199.3634 -199.3534 -184.2487 -180.7992 -180.4918 -180.4853 -163.6434 -163.5516 -163.4190 -134.0114 -133.9732 -133.9217 -74.9969 -74.9095 -74.9055 -74.6525 -74.6524 -33.3306 -32.0350 -29.7649 -28.0620 -26.8058 -25.6116 -25.3341 -24.3478 -23.8638 -23.5377 -23.1419 -21.6921 -20.7307 -20.4953 -20.0447 -19.0801 -18.7060 -17.3524 -17.0219 -16.7037 -16.3477 -15.9402 -15.7519 -15.4776 -15.3105 -15.0987 -14.9311 -14.4940 -14.2525 -14.0830 -13.7333 -13.4842 -13.4128 -13.0847 -12.9956 -12.6211 -12.5135 -12.4222 -12.2975 -12.2425 -11.8334 -11.5599 -11.5299 -11.3500 -11.1861 -10.9336 -10.6500 -10.6232 -9.7100 -9.5252 -8.9864 0.9910 1.1483 1.9143 2.1238 2.9108 3.1673 3.3822 3.5569 3.6684 4.0203 4.1619 4.3125 4.4282 4.5135 4.6710 4.8476 5.0620 5.1368 5.2162 5.3342 5.5190 5.5819 5.7216 5.9044 5.9747 6.1307 6.2429 6.7326 6.8693 6.9806 7.0964 7.1717 7.3992 7.5028 7.5346 7.7824 7.9219 8.0723 8.1362 8.2749 8.3954 8.4978 8.6538 8.7143 8.8481 9.0314 9.1567 9.3732 9.4155 9.5941 9.6491 9.7384 9.8461 10.1137 10.2701 10.3570 10.6231 10.7157 10.9808 11.0626 11.3137 11.3271 11.4574 11.6356 11.7191 11.9083 12.0453 12.3230 12.5499 12.6520 12.7099 12.8226 12.9940 13.0786 13.2992 13.3769 13.4385 13.5807 13.7522 13.8605 13.9206 14.0582 14.1513 14.2516 14.3314 14.4055 14.4759 14.6871 14.7839 14.8442 14.9437 15.1756 15.3909 15.6188 15.6753 15.8845 15.9751 16.1420 16.1969 16.3510 16.5054 16.5652 16.7660 17.0381 17.1447 17.3107 17.5942 17.8113 18.0301 18.1146 18.1273 18.4040 18.5466 18.7707 18.8586 19.2378 19.3538 19.7120 19.8002 20.0223 20.0997 20.3406 20.5747 20.8973 21.0651 21.3572 21.4414 21.5371 21.7461 21.8670 22.1140 22.3404 22.7027 22.7901 22.8439 23.2488 23.4818 23.5303 23.9206 24.2023 24.4185 24.6143 24.8035 24.8610 25.2390 25.4030 25.5436 25.6262 25.7967 26.1526 26.3889 26.4881 26.6912 27.0878 27.2327 27.5012 27.6785 27.6936 27.8668 27.9247 28.0928 28.3729 28.4537 28.4977 28.8452 29.0959 29.1899 29.3961 29.6284 29.9431 30.1199 30.1920 30.5467 30.8335 30.9985 31.0655 31.2276 31.5115 31.6569 31.8500 31.9806 32.3022 32.4121 32.7122 32.8543 32.9415 33.2012 33.3215 33.4748 33.7600 34.0077 34.1757 34.2543 34.4198 34.5497 34.7064 34.8024 35.1765 35.3545 35.4715 35.5337 35.6472 35.9577 36.1083 36.3072 36.8061 37.1515 37.4116 37.7563 38.0329 38.1020 38.3623 38.5073 38.5390 38.6938 38.8075 38.9894 39.1529 39.5397 39.6069 39.9891 40.3189 40.5634 40.6453 40.7527 40.8830 41.0576 41.1199 41.2434 41.5367 41.6463 41.7934 41.8630 41.9418 42.0759 42.3163 42.4771 42.5543 42.7034 42.8114 43.1461 43.1717 43.3435 43.4815 43.8235 44.0897 44.1845 44.3429 44.5028 44.6406 44.8931 44.9988 45.1286 45.2426 45.4181 45.4608 45.8647 45.9028 46.1914 46.4831 46.5456 46.6688 46.8924 46.9878 47.2098 47.2730 47.5284 47.7386 47.8054 48.0308 48.2534 48.3300 48.8088 49.0713 49.2255 49.5986 49.7776 49.9641 50.1979 50.4863 50.9649 51.0743 51.2506 51.4438 51.6796 51.9366 52.1288 52.3382 52.4907 52.8391 53.1484 53.3521 53.4968 53.6488 54.1309 54.4732 54.9306 55.1807 55.2582 55.4603 55.6768 56.1006 56.2396 56.5474 56.8460 57.0725 57.3102 57.6110 58.2393 58.4517 58.5391 59.2687 59.5115 59.6067 59.7764 59.9560 60.2446 60.2797 60.7459 61.0223 61.4063 61.5079 61.6612 61.9560 62.0797 62.5783 62.8083 62.9288 63.1905 63.8065 64.1019 64.5027 64.5836 64.9737 65.1584 65.4603 65.8947 66.1382 66.3604 66.4260 67.1758 67.6044 67.6427 68.0403 68.3718 68.5329 68.5803 68.7849 69.2623 69.9285 70.1840 70.4865 71.1055 71.3728 71.7985 72.1820 72.4477 72.6224 73.0148 73.1491 73.3431 73.5386 73.9632 74.1737 74.3264 74.6031 74.8839 75.3351 75.4650 75.6071 76.1038 76.2313 77.0062 77.3484 77.3850 77.7727 77.9875 78.4686 78.6722 79.1056 79.2738 79.4363 80.0164 80.1067 80.2218 80.2751 80.4878 80.7375 80.8870 81.1761 81.4763 81.6117 81.7434 81.9417 82.2359 82.4017 82.8496 83.0227 83.2604 83.4110 83.4606 83.8278 84.0378 84.1871 84.3968 84.4902 84.6783 85.0682 85.2275 85.4754 85.7220 85.9068 86.0026 86.4215 86.5705 86.5937 87.0271 87.2604 87.3258 87.4424 87.5713 87.8509 87.9299 88.2907 88.4372 88.4775 88.6439 89.0846 89.1505 89.2488 89.3036 89.6651 89.7763 90.0062 90.1062 90.4077 90.6428 90.7712 91.2693 91.4135 91.8177 91.9061 92.3654 92.5576 92.9599 93.0549 93.1199 93.5211 93.7578 94.2350 94.3852 94.7607 94.9421 95.2609 95.4902 95.8552 95.9754 96.1866 96.4958 96.6106 97.1022 97.2576 97.6089 97.6813 97.7927 98.1770 98.2705 98.4592 98.8909 99.3247 99.5692 99.6007 99.7791 100.0979 100.5135 100.7041 100.9470 101.2018 101.2489 101.8058 102.0161 102.0747 102.1919 102.4328 102.8580 103.0659 103.4073 103.9314 104.3623 104.5383 104.6831 104.8157 105.0291 105.4538 105.6647 106.0174 106.3577 106.8242 107.0650 107.1601 107.2906 107.3686 107.6502 107.8250 108.1123 108.5328 109.0110 109.1111 109.5087 109.8642 110.0995 110.3699 110.6261 110.8632 111.0280 111.5103 111.6039 111.6697 111.7651 111.9215 112.2859 112.4020 112.6645 112.8708 112.9542 113.1236 113.4168 113.9074 114.0216 114.1458 114.2395 114.7031 114.8152 114.9740 114.9900 115.2130 115.4164 115.8483 116.4438 116.8496 117.1028 117.1649 117.3939 117.6958 118.0106 118.2486 118.4674 118.6596 118.9984 119.1317 119.4312 119.5055 119.6038 120.0226 120.1868 120.3305 120.7963 120.9287 121.0970 121.4040 121.5136 122.1893 122.3597 122.8763 123.4689 123.8521 125.2942 125.5211 125.9295 126.0075 126.3526 126.4423 126.7637 127.1906 128.1807 128.5920 128.8218 129.2266 129.4167 129.5760 130.2387 130.6032 131.1090 131.7500 132.2681 132.8093 133.0243 133.2445 133.4802 133.6831 134.2044 134.5360 134.5777 134.9051 134.9742 135.0884 135.8804 136.2222 137.0612 137.6265 137.7443 138.1212 138.4333 140.8222 141.3696 141.4520 141.6275 141.9444 142.1609 142.8402 142.9638 143.1136 143.2086 143.5867 144.1440 144.6093 144.7838 145.0729 145.5144 146.0862 146.6611 146.7399 147.0140 147.2726 147.4172 147.9422 147.9577 148.1378 148.3143 148.6300 148.8702 149.3998 150.3074 150.4509 150.5394 150.7622 151.1079 151.4929 151.6616 151.8773 152.1075 152.2215 153.2233 153.4032 153.7034 154.0750 154.2368 154.5187 155.3988 155.5228 156.0277 156.2054 156.5101 156.6764 157.1971 157.6575 157.9705 158.4208 159.0866 161.4351 162.2136 163.4052 164.9128 166.9043 168.3713 169.3243 170.8948 171.7260 175.5466 175.9688 176.8227 177.9416 179.6932 180.8978 183.0611 183.6474 185.1362 186.7496 187.7108 188.0959 189.5539 189.8868 190.4036 190.7250 191.7245 192.2508 195.2259 195.7123 197.2408 198.0722 200.1595 202.1349 214.9123 215.1743 222.5578 223.7535 224.1055 227.9161 229.6202 230.2746 237.3893 248.1988 256.5107 261.6420 295.5291 299.2730 312.6937 458.5951 529.7438 610.1965 624.0895 630.3224 631.6479 633.8837 634.1319 636.3268 640.1497 646.3689 647.3000 650.0032 716.0229 1196.1482 1204.5296 1207.2516 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 -0.019118 -0.060051 -0.164087 0.782998 -0.368766 -0.314940 -0.502245 -0.114442 -0.089317 -0.254243 0.221247 0.009499 0.046817 -0.164403 -0.235403 -0.078155 -0.083483 -0.069290 0.111796 0.121990 0.067226 0.063075 0.092862 0.089736 0.069200 0.100469 0.091744 0.132655 0.084317 0.084804 0.097263 0.121729 0.128517 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 35.0191 17.0601 16.1641 14.2170 8.3688 8.3149 8.5022 6.1144 6.0893 6.2542 5.7788 5.9905 5.9532 6.1644 6.2354 6.0782 6.0835 6.0693 0.8882 0.8780 0.9328 0.9369 0.9071 0.9103 0.9308 0.8995 0.9083 0.8673 0.9157 0.9152 0.9027 0.8783 0.8715 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 -0.0191 -0.0601 -0.1641 0.7830 -0.3688 -0.3149 -0.5022 -0.1144 -0.0893 -0.2542 0.2212 0.0095 0.0468 -0.1644 -0.2354 -0.0782 -0.0835 -0.0693 0.1118 0.1220 0.0672 0.0631 0.0929 0.0897 0.0692 0.1005 0.0917 0.1327 0.0843 0.0848 0.0973 0.1217 0.1285 1.2325 1.2513 2.2882 5.5125 2.1168 2.1174 2.0840 3.8776 3.8943 3.9275 3.8769 3.8911 4.0084 4.0569 3.9055 3.9249 3.9260 4.0591 1.0061 1.0317 1.0094 1.0123 1.0086 1.0076 1.0200 0.9916 1.0111 1.0128 1.0056 1.0106 1.0201 1.0108 1.0016 1.2325 1.2513 2.2882 5.5125 2.1168 2.1174 2.0840 3.8776 3.8943 3.9275 3.8769 3.8911 4.0084 4.0569 3.9055 3.9249 3.9260 4.0591 1.0061 1.0317 1.0094 1.0123 1.0086 1.0076 1.0200 0.9916 1.0111 1.0128 1.0056 1.0106 1.0201 1.0108 1.0016 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1637 1.0474 1.1551 0.9408 1.0482 1.2039 1.9322 0.8864 0.8698 0.9478 0.9849 0.9789 0.9438 0.9929 1.0020 0.9897 0.9926 0.9839 1.3663 1.4266 0.9612 0.9811 0.9983 1.3927 1.4497 0.9475 0.9874 0.9853 0.9780 1.3761 0.9552 1.3829 0.9669 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 -0.017826937 -4428.062847050889 -81.66428 81.01951 -0.64477 -12.22062 11.86538 -0.35524 -2.61735 2.92612 0.30877 0.79828 2.02907