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:4.5302,1.3011,-.0255;-.2393,.6272,2.6353;-3.8798,-1.3375,.1894;-2.2225,-.4043,-.5975;-1.0171,-.9913,.3341;-2.3613,1.0862,-.0542;-1.9988,-.5754,-2.045;-3.919,-2.8245,-.8831;-2.8169,-3.8359,-.618;-2.7722,-4.3488,.8116;.2321,-.4535,.2158;-2.4284,2.2088,-.9498;.7324,.3253,1.2537;1.0171,-.6892,-.9023;-1.0469,2.7196,-1.2837;2.0144,.8483,1.1859;2.2975,-.1673,-.9834;2.7876,.5981,.0637;-3.9155,-2.493,-1.9201;-4.8993,-3.2586,-.6771;-2.9835,-4.6705,-1.3064;-1.8512,-3.4101,-.8977;-2.0015,-5.1106,.925;-2.55,-3.5471,1.5152;-3.7236,-4.7967,1.1035;-2.9734,1.9407,-1.8573;-3.0094,2.9629,-.4199;.6237,-1.2904,-1.7103;-.4761,1.9819,-1.8474;-1.1269,3.6179,-1.8968;-.4906,2.9748,-.3822;2.391,1.4454,2.0046;2.9009,-.361,-1.8589; 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 2268.4791915873 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 7.154e-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 0.137 sec Total time needed 0.392 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:4.5302,1.3011,-.0255;-.2393,.6272,2.6353;-3.8798,-1.3375,.1894;-2.2225,-.4043,-.5975;-1.0171,-.9913,.3341;-2.3613,1.0862,-.0542;-1.9988,-.5754,-2.045;-3.919,-2.8245,-.8831;-2.8169,-3.8359,-.618;-2.7722,-4.3488,.8116;.2321,-.4535,.2158;-2.4284,2.2088,-.9498;.7324,.3253,1.2537;1.0171,-.6892,-.9023;-1.0469,2.7196,-1.2837;2.0144,.8483,1.1859;2.2975,-.1673,-.9834;2.7876,.5981,.0637;-3.9155,-2.493,-1.9201;-4.8993,-3.2586,-.6771;-2.9835,-4.6705,-1.3064;-1.8512,-3.4102,-.8977;-2.0015,-5.1106,.925;-2.55,-3.5471,1.5152;-3.7236,-4.7967,1.1035;-2.9734,1.9407,-1.8573;-3.0094,2.9629,-.4199;.6237,-1.2904,-1.7103;-.4761,1.9819,-1.8474;-1.1269,3.6179,-1.8968;-.4906,2.9748,-.3822;2.391,1.4454,2.0046;2.9009,-.361,-1.8589; 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:4.5302,1.3011,-.0255;-.2393,.6272,2.6353;-3.8798,-1.3375,.1894;-2.2225,-.4043,-.5975;-1.0171,-.9913,.3341;-2.3613,1.0862,-.0542;-1.9988,-.5754,-2.045;-3.919,-2.8245,-.8831;-2.8169,-3.8359,-.618;-2.7722,-4.3488,.8116;.2321,-.4535,.2158;-2.4284,2.2088,-.9498;.7324,.3253,1.2537;1.0171,-.6892,-.9023;-1.0469,2.7196,-1.2837;2.0144,.8483,1.1859;2.2975,-.1673,-.9834;2.7876,.5981,.0637;-3.9155,-2.493,-1.9201;-4.8993,-3.2586,-.6771;-2.9835,-4.6705,-1.3064;-1.8512,-3.4101,-.8977;-2.0015,-5.1106,.925;-2.55,-3.5471,1.5152;-3.7236,-4.7967,1.1035;-2.9734,1.9407,-1.8573;-3.0094,2.9629,-.4199;.6237,-1.2904,-1.7103;-.4761,1.9819,-1.8474;-1.1269,3.6179,-1.8968;-.4906,2.9748,-.3822;2.391,1.4454,2.0046;2.9009,-.361,-1.8589; -4428.04534611 2268.47919159 -6696.52453770 -10648.77108305 3952.24654535 -8847.51692911 4419.47158299 2.00194000 93.999981953573 93.999981953573 187.999963907147 -190.173711336834 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 -13141.4286 -2765.4455 -2420.7646 -2102.9868 -1703.9702 -1535.2976 -1535.2295 -1535.2282 -524.8313 -524.5044 -522.5538 -282.1452 -281.8963 -281.7350 -281.5430 -280.7997 -280.5959 -280.4826 -280.4212 -279.8233 -279.5923 -279.3180 -260.7135 -239.9998 -219.3170 -199.5558 -199.3122 -199.2992 -184.2526 -180.8428 -180.5360 -180.5290 -163.6299 -163.5362 -163.3986 -134.0109 -133.9783 -133.9276 -75.0404 -74.9538 -74.9491 -74.6965 -74.6963 -33.3220 -32.0470 -29.7569 -28.0816 -26.8118 -25.6837 -25.3458 -24.3805 -23.8804 -23.6020 -23.1309 -21.6586 -20.8256 -20.5601 -19.9041 -19.1682 -18.6093 -17.7913 -16.9567 -16.5154 -16.2937 -15.9796 -15.7194 -15.4566 -15.3455 -14.9804 -14.9436 -14.7819 -14.4409 -14.0044 -13.6346 -13.4372 -13.3956 -13.0961 -13.0521 -12.9055 -12.5840 -12.4558 -12.4137 -12.0381 -11.9538 -11.5944 -11.3594 -11.3226 -11.1551 -11.0000 -10.7307 -10.6817 -9.6748 -9.5501 -9.0259 0.9555 1.0746 1.9021 2.1763 3.0090 3.1668 3.3797 3.4506 3.7349 3.9608 4.1922 4.2556 4.3159 4.4687 4.6734 4.7986 4.8616 5.1702 5.2526 5.3945 5.4708 5.5936 5.6261 5.8015 5.8871 5.9418 6.2384 6.3712 6.8368 7.0326 7.0392 7.3599 7.4227 7.5364 7.6307 7.8596 7.9105 8.0814 8.2165 8.2609 8.4472 8.4749 8.6206 8.8419 8.9663 9.0773 9.1749 9.1898 9.3279 9.4301 9.6217 9.7376 9.9187 10.1574 10.4127 10.4841 10.6532 10.7313 10.7911 11.0079 11.1121 11.3496 11.5141 11.5923 11.8715 12.0344 12.2324 12.3490 12.4034 12.5247 12.7608 12.8346 13.0270 13.1586 13.1863 13.3706 13.4318 13.5241 13.6615 13.6777 13.8074 14.0056 14.1031 14.2254 14.3147 14.4393 14.5265 14.6045 14.6640 14.9710 15.0336 15.1209 15.3134 15.3317 15.5800 15.6593 15.8113 16.1318 16.1997 16.3149 16.4595 16.5873 16.8925 17.0337 17.1414 17.3175 17.6055 17.7422 17.9891 18.0126 18.3032 18.3801 18.4340 18.7098 18.8814 19.0211 19.2253 19.6127 19.7954 20.0119 20.3273 20.5353 20.7881 20.8815 21.0100 21.1376 21.2805 21.6751 21.7570 21.8860 22.1629 22.3700 22.5167 22.7563 22.9282 23.2840 23.6559 23.7203 23.7950 23.9201 24.3250 24.4649 24.7029 24.8805 25.0016 25.1887 25.3826 25.8254 25.9233 26.2002 26.4665 26.5554 26.8619 27.2393 27.3368 27.5653 27.7033 27.8043 28.0010 28.1570 28.2622 28.4760 28.6522 28.8903 28.9553 29.1955 29.5868 29.5964 29.7215 29.7232 29.9611 30.0277 30.2593 30.5203 30.6862 30.9982 31.4474 31.5377 31.7355 31.8620 32.0130 32.2533 32.4331 32.8864 32.9407 33.2720 33.4009 33.7311 33.8768 33.9905 34.0614 34.1744 34.3112 34.5439 34.8724 34.9667 35.0989 35.2667 35.3412 35.5443 35.5834 35.8767 36.0649 36.2678 36.3976 36.7411 37.4006 37.4312 37.6807 37.8038 37.8741 38.3647 38.5047 38.6609 38.7342 38.8267 39.2002 39.3586 39.6370 39.8937 40.0255 40.2666 40.2853 40.5349 40.6773 40.9816 41.0172 41.1627 41.3113 41.4605 41.7149 41.8683 42.0818 42.1456 42.2578 42.3120 42.5083 42.6901 42.9244 43.1311 43.2278 43.3356 43.5896 43.9847 44.0210 44.2710 44.3640 44.5737 44.7019 44.8971 44.9621 45.1309 45.2885 45.3981 45.5665 45.6563 45.7720 45.8666 46.0675 46.1526 46.4978 46.8250 46.9844 47.1397 47.2730 47.3228 47.6334 47.7981 47.9500 48.0751 48.3594 48.5495 48.9586 49.0392 49.2930 49.4570 50.0125 50.1258 50.2941 50.5179 51.0030 51.3077 51.5253 51.5934 51.8853 51.9983 52.3916 52.7456 52.7914 52.8259 53.1899 53.3368 53.4346 53.5611 53.8286 54.3783 54.8026 54.9807 55.4447 55.6580 55.7699 56.0308 56.4042 56.6416 57.2634 57.4613 57.8918 58.0760 58.2176 58.4145 58.7784 59.0905 59.5466 59.7045 59.8129 59.8457 60.0970 60.4452 60.5255 60.8583 60.9725 61.3850 61.5183 61.7386 62.0926 62.3066 62.7513 63.0599 63.4715 63.5941 64.0455 64.1993 64.4377 64.7168 65.1414 65.4555 65.6163 65.9534 66.0022 66.3683 66.8990 67.0797 67.4896 68.1150 68.2145 68.6708 68.7558 68.9027 69.5730 69.9875 70.3815 70.6818 70.9569 71.6467 71.9180 72.1558 72.3527 72.4482 73.0160 73.1035 73.3907 73.6124 74.0393 74.2610 74.5423 74.6278 74.8399 75.2326 75.4351 75.9440 76.0595 76.2624 77.0908 77.3435 77.4047 77.7481 78.0553 78.7457 79.0318 79.2270 79.3579 79.6570 79.7821 80.0168 80.1538 80.4880 80.5833 80.7754 80.9632 81.0234 81.2751 81.5518 81.5852 82.1097 82.1610 82.2513 82.6211 82.7601 83.0485 83.4536 83.9663 84.0112 84.3187 84.3489 84.4590 84.8648 85.1303 85.2976 85.5122 85.6463 85.9010 85.9900 86.1293 86.1786 86.4133 86.5669 86.8395 87.0631 87.3096 87.3980 87.6696 88.0213 88.1195 88.1766 88.5304 88.8203 88.9827 89.1611 89.3991 89.4386 89.7708 89.9455 90.0796 90.1688 90.5165 90.6556 90.7636 90.9443 91.3843 91.7524 91.9151 92.0147 92.4013 92.6341 92.6531 92.9516 93.2715 93.4710 94.0785 94.1879 94.4794 94.8728 94.9692 95.1231 95.2464 95.6878 95.8503 96.3807 96.5338 96.8004 97.0278 97.1787 97.4838 97.8320 97.9411 98.0030 98.2864 98.6079 98.8780 99.1662 99.2811 99.5565 99.6206 99.8052 100.4520 100.6592 100.7259 101.0607 101.1628 101.3275 101.9129 102.0315 102.3109 102.7227 102.8628 103.1282 103.4366 103.9613 104.2673 104.6964 104.8817 104.9339 105.0321 105.5175 105.7520 106.2169 106.3144 106.7420 107.0108 107.0633 107.2962 107.4570 107.6563 107.9445 107.9853 108.8923 109.0157 109.2689 109.6964 109.8425 110.2881 110.6308 110.6689 110.9473 111.0874 111.2219 111.7254 111.7564 111.8796 112.1284 112.2544 112.5453 112.7801 112.9229 113.1570 113.3486 113.5705 113.9117 114.1750 114.2583 114.3703 114.5294 114.8045 114.8695 114.9779 115.5009 115.9330 116.0615 116.1619 116.6897 117.1825 117.2986 117.3519 117.5399 117.6975 118.0407 118.4967 118.6435 118.8062 119.1033 119.4852 119.5263 119.7117 119.9877 120.3296 120.4306 120.9542 121.0259 121.1881 121.3300 121.5778 122.4801 122.7343 122.8048 123.4277 123.8811 125.3828 125.5811 125.8421 125.9156 126.3828 126.6081 126.8788 127.0840 128.1994 128.3778 129.0475 129.1382 129.6354 129.7311 129.8906 130.5605 131.1662 131.6745 132.1860 132.7275 133.0362 133.1413 133.3420 133.6922 134.3092 134.5342 134.7563 134.8463 134.9909 135.1095 136.1133 136.1528 136.8842 137.6445 137.9345 138.1726 138.3338 140.5361 141.2197 141.3402 141.5957 141.8944 142.2155 142.9063 143.3561 143.3705 143.5042 143.8530 143.9613 144.3662 144.6739 144.8934 145.3534 146.0408 146.5712 146.7126 146.9439 147.1803 147.4602 147.8183 147.8569 148.1695 148.4741 148.5126 148.5596 148.7124 149.8598 150.3109 150.3967 150.7945 150.9154 150.9922 151.7642 152.2367 152.4474 153.0032 153.0851 153.2045 153.6856 153.8292 154.1819 154.7222 154.9166 154.9888 155.8767 156.4192 156.8485 157.0035 157.3258 157.9679 158.2394 158.4831 158.8302 161.8901 162.9297 163.1930 165.0601 166.9646 168.4970 169.0272 169.7240 172.8620 174.5215 175.7137 176.7325 177.3957 179.4942 180.5183 183.4008 184.2172 185.7161 187.0509 187.6925 188.0395 188.7190 189.9245 190.6630 190.9800 191.3899 192.1832 194.6010 195.2490 197.0654 198.5882 199.2484 202.2951 214.8680 215.6426 222.0919 223.6153 224.0640 227.8343 229.2949 230.0967 237.1972 247.2843 256.7931 261.4917 295.3919 298.1513 313.0388 458.2844 529.5991 612.6047 624.0296 630.8424 631.6243 633.9789 634.5061 636.2575 640.2376 646.3609 646.9836 649.8359 716.3174 1196.2710 1204.3619 1208.4290 -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 -0.017572 -0.043491 -0.141762 0.774506 -0.329493 -0.338616 -0.518923 -0.131120 -0.112691 -0.238057 0.239467 0.031864 -0.035821 -0.162173 -0.252625 -0.065487 -0.073533 -0.066557 0.131799 0.113342 0.074851 0.066796 0.085721 0.085948 0.073618 0.092823 0.095741 0.134483 0.094558 0.093662 0.087471 0.119947 0.131321 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 35.0176 17.0435 16.1418 14.2255 8.3295 8.3386 8.5189 6.1311 6.1127 6.2381 5.7605 5.9681 6.0358 6.1622 6.2526 6.0655 6.0735 6.0666 0.8682 0.8867 0.9251 0.9332 0.9143 0.9141 0.9264 0.9072 0.9043 0.8655 0.9054 0.9063 0.9125 0.8801 0.8687 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 -0.0176 -0.0435 -0.1418 0.7745 -0.3295 -0.3386 -0.5189 -0.1311 -0.1127 -0.2381 0.2395 0.0319 -0.0358 -0.1622 -0.2526 -0.0655 -0.0735 -0.0666 0.1318 0.1133 0.0749 0.0668 0.0857 0.0859 0.0736 0.0928 0.0957 0.1345 0.0946 0.0937 0.0875 0.1199 0.1313 1.2337 1.2683 2.3045 5.5019 2.0877 2.1244 2.0764 3.9029 3.8813 3.9320 3.8218 3.8922 4.0350 3.9995 3.9119 3.9043 3.8883 4.0460 1.0235 1.0021 1.0081 1.0220 1.0069 1.0147 1.0034 1.0041 0.9915 1.0177 1.0100 1.0146 1.0041 1.0150 1.0004 1.2337 1.2683 2.3045 5.5019 2.0877 2.1244 2.0764 3.9029 3.8813 3.9320 3.8218 3.8922 4.0350 3.9995 3.9119 3.9043 3.8883 4.0460 1.0235 1.0021 1.0081 1.0220 1.0069 1.0147 1.0034 1.0041 0.9915 1.0177 1.0100 1.0146 1.0041 1.0150 1.0004 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.1684 1.1183 1.1939 0.9548 1.0422 1.1678 1.9364 0.9181 0.8828 0.9470 0.9927 0.9747 0.9456 0.9877 0.9978 0.9932 0.9832 0.9932 1.3396 1.4041 0.9598 0.9939 0.9812 1.3999 1.4312 0.9618 0.9824 0.9858 0.9863 1.3746 0.9611 1.3744 0.9696 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 -0.018514014 -4428.063860126543 -62.34084 61.98598 -0.35486 -25.55071 25.48034 -0.07037 -11.56591 11.26299 -0.30292 0.47184 1.19933