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:3.7841,-1.81,.2011;-.3566,1.3167,2.0494;-2.9959,-.9799,.6954;-2.8042,.2754,-.9556;-1.4124,1.0809,-.6461;-3.837,1.4602,-.7716;-2.868,-.397,-2.2604;-3.1763,-2.6117,-.1203;-1.8702,-3.2272,-.5899;-.8333,-3.4091,.5061;-.246,.4022,-.478;-3.9627,2.2341,.4304;.3792,.4457,.7631;.3417,-.3059,-1.5146;-3.36,3.6073,.2533;1.5838,-.2059,.9711;1.5425,-.9671,-1.3174;2.1558,-.912,-.0756;-3.8897,-2.5173,-.9361;-3.6381,-3.2263,.6551;-2.1204,-4.1993,-1.0258;-1.4632,-2.6284,-1.4053;-.5152,-2.4516,.9185;-1.2212,-4.0134,1.3283;.055,-3.9089,.1208;-5.032,2.2974,.632;-3.5046,1.7205,1.2807;-.1443,-.3354,-2.4806;-2.2826,3.5562,.109;-3.8025,4.1246,-.5971;-3.5519,4.2037,1.1456;2.0556,-.1618,1.9425;1.9909,-1.5168,-2.1329; 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 2324.6073665336 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 7.043e-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 0.141 sec Total time needed 0.399 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:3.7841,-1.81,.2011;-.3566,1.3167,2.0494;-2.9959,-.9799,.6954;-2.8042,.2754,-.9556;-1.4124,1.0809,-.6461;-3.837,1.4602,-.7716;-2.868,-.397,-2.2604;-3.1763,-2.6117,-.1203;-1.8702,-3.2272,-.5899;-.8333,-3.4091,.5061;-.246,.4022,-.478;-3.9627,2.2341,.4304;.3792,.4457,.7631;.3417,-.3059,-1.5146;-3.36,3.6073,.2533;1.5838,-.2059,.9711;1.5425,-.9671,-1.3174;2.1558,-.912,-.0756;-3.8898,-2.5173,-.9361;-3.6381,-3.2263,.6551;-2.1204,-4.1993,-1.0258;-1.4632,-2.6284,-1.4052;-.5152,-2.4516,.9185;-1.2212,-4.0134,1.3283;.055,-3.9089,.1208;-5.032,2.2974,.632;-3.5046,1.7205,1.2807;-.1443,-.3354,-2.4806;-2.2826,3.5562,.109;-3.8025,4.1246,-.5971;-3.5519,4.2037,1.1456;2.0556,-.1618,1.9425;1.9909,-1.5168,-2.1329; 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:3.7841,-1.81,.2011;-.3566,1.3167,2.0494;-2.9959,-.9799,.6954;-2.8042,.2754,-.9556;-1.4124,1.0809,-.6461;-3.837,1.4602,-.7716;-2.868,-.397,-2.2604;-3.1763,-2.6117,-.1203;-1.8702,-3.2272,-.5899;-.8333,-3.4091,.5061;-.246,.4022,-.478;-3.9627,2.2341,.4304;.3792,.4457,.7631;.3417,-.3059,-1.5146;-3.36,3.6073,.2533;1.5838,-.2059,.9711;1.5425,-.9671,-1.3174;2.1558,-.912,-.0756;-3.8897,-2.5173,-.9361;-3.6381,-3.2263,.6551;-2.1204,-4.1993,-1.0258;-1.4632,-2.6284,-1.4053;-.5152,-2.4516,.9185;-1.2212,-4.0134,1.3283;.055,-3.9089,.1208;-5.032,2.2974,.632;-3.5046,1.7205,1.2807;-.1443,-.3354,-2.4806;-2.2826,3.5562,.109;-3.8025,4.1246,-.5971;-3.5519,4.2037,1.1456;2.0556,-.1618,1.9425;1.9909,-1.5168,-2.1329; -4428.04553021 2324.60736653 -6752.65289675 -10760.61439155 4007.96149480 -8847.50982578 4419.46429557 2.00194169 94.000132740378 94.000132740378 188.000265480755 -190.177294011914 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 -13141.4834 -2765.6562 -2420.7671 -2103.0188 -1704.0254 -1535.3531 -1535.2844 -1535.2840 -524.9501 -524.5324 -522.5579 -282.2439 -281.9946 -281.7967 -281.6512 -280.8117 -280.6878 -280.5558 -280.4833 -279.7513 -279.6263 -279.3301 -260.9230 -240.0548 -219.3214 -199.7643 -199.5215 -199.5109 -184.2787 -180.8982 -180.5910 -180.5834 -163.6336 -163.5380 -163.4072 -134.0433 -134.0153 -133.9394 -75.0959 -75.0091 -75.0036 -74.7511 -74.7508 -33.4187 -32.1313 -29.8194 -28.1851 -26.9346 -25.5983 -25.4322 -24.3715 -23.9844 -23.5950 -23.2556 -21.5935 -20.9825 -20.6280 -20.0170 -19.2856 -18.7565 -17.7630 -17.1022 -16.6989 -16.2857 -16.0848 -15.7095 -15.5653 -15.3864 -15.0504 -14.8884 -14.8382 -14.2889 -13.9259 -13.8967 -13.6546 -13.2889 -13.2053 -13.0544 -13.0210 -12.7128 -12.4131 -12.2424 -12.1615 -11.9053 -11.6959 -11.5884 -11.5037 -11.2141 -11.0110 -10.7408 -10.5993 -9.7621 -9.5964 -9.0744 0.8456 0.9917 1.8223 2.0526 2.8291 3.2175 3.2429 3.5622 3.7421 3.8538 4.0854 4.1955 4.3629 4.5071 4.5387 4.7727 5.0793 5.0890 5.3354 5.4512 5.5129 5.5699 5.7178 5.8224 5.8824 5.9413 6.0941 6.4789 6.6754 6.8737 6.9006 7.2267 7.3729 7.6642 7.7101 7.7330 7.9554 8.0692 8.0986 8.1889 8.2758 8.3740 8.7525 8.8628 8.9186 9.0583 9.1455 9.3318 9.4268 9.5644 9.6503 9.7166 9.8663 10.3140 10.4298 10.5484 10.6408 10.7384 10.8973 11.1302 11.2437 11.3891 11.6049 11.7002 11.9049 12.2109 12.3205 12.3704 12.4741 12.6316 12.8271 12.9047 13.0382 13.2088 13.3150 13.4418 13.5836 13.7233 13.8063 13.9026 13.9383 14.1500 14.1784 14.3270 14.4116 14.6334 14.6961 14.7463 14.8946 15.0947 15.1483 15.4697 15.4823 15.6828 15.7342 15.9082 16.1020 16.3745 16.3993 16.5942 16.7639 16.9413 17.1655 17.3444 17.4481 17.4682 17.5999 17.8514 18.0134 18.2826 18.4699 18.6605 18.8635 19.0016 19.1551 19.2986 19.5764 19.7304 20.0004 20.3001 20.4515 20.5807 20.7743 20.8961 21.0813 21.3627 21.4064 21.7052 21.7940 21.9338 22.2666 22.5650 22.7591 22.9028 23.1847 23.3381 23.3921 23.6837 23.7063 23.9579 24.2002 24.3962 24.6336 24.9239 25.0012 25.3512 25.4979 25.7712 26.0004 26.1588 26.3180 26.3663 26.5570 26.9028 27.1146 27.5053 27.6843 27.7860 28.0453 28.1993 28.2693 28.3099 28.5952 28.6884 29.0714 29.2485 29.3739 29.4968 29.5969 29.9884 30.2320 30.7543 30.9392 31.1598 31.2686 31.4629 31.4957 31.6830 31.9460 32.1419 32.3596 32.4339 32.5976 32.8236 32.9879 33.1187 33.3122 33.3653 33.7253 33.9099 34.1274 34.2410 34.4460 34.5785 34.8388 34.9845 35.0775 35.4161 35.5454 35.6613 35.8791 36.2342 36.2892 36.5661 36.8403 37.0113 37.3643 37.6649 37.9560 38.1297 38.1476 38.2800 38.4712 38.6306 38.8338 39.0707 39.3541 39.5341 39.6023 39.8297 40.0937 40.1689 40.3479 40.6511 40.7561 40.9130 41.1486 41.3375 41.3744 41.5552 41.7363 42.0212 42.0850 42.2028 42.3300 42.5147 42.5972 42.9218 43.2381 43.2635 43.4898 43.6281 43.7154 43.7540 44.1059 44.2663 44.3164 44.6771 44.7706 44.8885 45.1732 45.2857 45.3803 45.5038 45.6171 45.8014 45.9249 46.0756 46.2403 46.5023 46.6901 46.9342 47.1722 47.3168 47.4937 47.8542 47.9526 47.9939 48.3085 48.5908 48.7974 49.0239 49.4279 49.5110 49.8098 50.0820 50.2038 50.5576 50.7598 50.9160 51.1509 51.5000 51.6180 51.9701 52.1202 52.2576 52.5098 52.7095 53.1294 53.2139 53.3382 53.4797 53.6487 54.2885 54.4359 54.8102 54.9005 55.4240 55.6357 55.7114 56.0621 56.2741 56.4144 57.0191 57.2738 57.6093 57.8382 58.2228 58.2761 58.8380 58.9306 59.2514 59.3786 59.5337 59.8386 60.2515 60.3912 60.4485 60.6193 60.8841 61.1588 61.3392 61.4858 61.8058 62.3620 62.6913 62.8208 63.1999 63.4648 64.1508 64.1837 64.3830 64.6652 65.0742 65.1142 65.2300 65.7611 65.9993 66.7693 66.9448 67.1123 67.3367 67.5269 67.6618 68.1817 68.8013 68.9061 69.0880 69.7124 70.0292 70.5341 70.6478 71.0578 71.4355 71.6351 72.0547 72.3663 72.6131 72.8892 73.1073 73.3798 73.5562 74.1571 74.4766 74.8852 74.9720 75.0052 75.2513 75.6820 76.0085 76.1748 76.7795 77.4031 77.4469 77.5718 77.7366 78.2892 78.4743 78.8113 79.1883 79.3344 79.4939 79.7476 79.8110 80.3125 80.3421 80.6201 80.6803 80.7715 81.0975 81.1745 81.5418 81.7998 82.1127 82.3267 82.3835 82.7112 82.8143 83.1778 83.5135 83.7732 83.9936 84.1195 84.3040 84.5158 84.5902 85.0189 85.4010 85.4690 85.6656 85.8576 86.0149 86.1022 86.2261 86.4696 86.5573 86.7965 86.9622 87.2011 87.5471 87.8182 87.9798 88.1875 88.3124 88.3664 88.6913 88.9400 89.0214 89.4266 89.4872 89.7917 89.8329 89.9563 90.2299 90.3152 90.6869 90.8380 91.0014 91.5645 91.8606 92.0033 92.4380 92.5559 92.7909 93.0505 93.1156 93.4867 93.7484 93.9828 94.3222 94.5030 94.7442 95.0433 95.1188 95.2143 95.7674 96.2677 96.5020 96.6307 96.8146 97.0753 97.2979 97.4784 97.6970 98.0642 98.1953 98.2363 98.5724 98.8387 99.0802 99.3549 99.6354 99.9846 100.1461 100.5130 100.7235 100.9188 101.1615 101.2639 101.7732 102.0508 102.2105 102.5304 102.7700 102.9745 103.3644 103.6845 103.9453 104.0783 104.4018 104.6664 104.9611 104.9859 105.4959 105.7506 105.9748 106.3369 106.9175 107.1101 107.3164 107.4844 107.5754 108.1270 108.1864 108.5214 108.8001 109.1430 109.5656 109.9489 110.3687 110.5219 110.7396 110.8594 111.1083 111.2710 111.3126 111.6288 111.7756 112.0413 112.1768 112.6283 112.8287 112.8576 112.9968 113.1979 113.6403 113.9633 114.0539 114.1665 114.3801 114.5198 114.5959 114.8191 115.0797 115.1160 115.4642 115.8609 116.6115 116.8416 116.9764 117.3282 117.5947 117.7063 117.8580 118.0062 118.2269 118.6400 118.7743 119.1581 119.4344 119.6241 119.6837 120.1276 120.2099 120.4040 120.7837 120.9790 121.1481 121.5538 121.7210 122.1246 122.4698 122.5920 123.0860 123.5512 123.8861 125.3489 125.8229 125.9923 126.2087 126.2892 126.7258 126.8435 127.3119 128.2777 128.8703 129.0928 129.4367 129.5274 129.6490 130.3320 130.6902 131.2108 131.9138 132.2818 132.8245 133.0099 133.1843 133.4592 133.6888 134.1495 134.6099 134.7714 134.9869 135.1226 135.3284 135.7778 136.3242 137.2098 137.8561 137.9404 138.0901 139.0472 140.3133 141.0676 141.2173 141.4316 141.6457 142.0047 142.7081 142.9993 143.3099 143.5334 143.8187 144.1238 144.2555 144.8945 145.1374 145.6654 146.0153 146.7733 147.0343 147.1616 147.4255 147.6335 147.8536 148.0691 148.2175 148.3019 148.8057 149.1242 149.2475 149.4374 150.0666 150.6268 150.8356 151.1336 151.1782 152.0124 152.1131 152.4263 153.1868 153.3620 153.5722 153.7407 153.9777 154.4316 154.8239 155.0005 155.4397 155.8984 156.4346 156.5572 157.2180 157.4785 157.9907 158.5858 158.7956 159.5718 161.5816 161.7500 163.5233 164.5202 167.8614 168.1332 168.7026 169.7726 172.4090 174.3903 176.1860 177.5818 178.0115 180.1317 181.5960 182.4213 185.1124 185.7253 186.3631 187.7639 188.5484 189.7849 189.9876 190.3205 191.0125 191.7192 192.0946 193.5174 195.3665 196.4482 198.5835 201.0121 202.8676 214.0499 215.0341 222.0987 223.6016 223.9994 227.7450 229.0302 230.0437 238.0900 248.5813 256.0902 260.9549 295.4970 298.8881 312.8030 457.2025 532.2708 613.5925 624.1989 631.0533 632.2638 634.1494 634.6823 636.5657 640.7770 646.1216 646.9591 650.2400 716.3856 1196.0946 1203.9944 1207.5058 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 -0.014297 -0.056697 -0.196251 0.783170 -0.339557 -0.318143 -0.503828 -0.097600 -0.124569 -0.249092 0.205631 0.020254 0.019123 -0.204215 -0.227367 -0.058364 -0.049800 -0.083614 0.127369 0.115621 0.078622 0.083158 0.068532 0.087952 0.090718 0.102444 0.077629 0.154481 0.083093 0.091628 0.081308 0.121528 0.131134 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 35.0143 17.0567 16.1963 14.2168 8.3396 8.3181 8.5038 6.0976 6.1246 6.2491 5.7944 5.9797 5.9809 6.2042 6.2274 6.0584 6.0498 6.0836 0.8726 0.8844 0.9214 0.9168 0.9315 0.9120 0.9093 0.8976 0.9224 0.8455 0.9169 0.9084 0.9187 0.8785 0.8689 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 -0.0143 -0.0567 -0.1963 0.7832 -0.3396 -0.3181 -0.5038 -0.0976 -0.1246 -0.2491 0.2056 0.0203 0.0191 -0.2042 -0.2274 -0.0584 -0.0498 -0.0836 0.1274 0.1156 0.0786 0.0832 0.0685 0.0880 0.0907 0.1024 0.0776 0.1545 0.0831 0.0916 0.0813 0.1215 0.1311 1.2347 1.2553 2.2628 5.5169 2.0964 2.1576 2.1170 3.8872 3.8750 3.9204 3.8219 3.8998 3.9777 3.9910 3.9180 3.8699 3.8354 4.0456 1.0254 1.0050 1.0122 1.0220 1.0143 1.0087 1.0058 0.9975 1.0019 1.0108 1.0208 1.0065 1.0097 1.0122 0.9999 1.2347 1.2553 2.2628 5.5169 2.0964 2.1576 2.1170 3.8872 3.8750 3.9204 3.8219 3.8998 3.9777 3.9910 3.9180 3.8699 3.8354 4.0456 1.0254 1.0050 1.0122 1.0220 1.0143 1.0087 1.0058 0.9975 1.0019 1.0108 1.0208 1.0065 1.0097 1.0122 0.9999 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.1737 1.0783 1.1016 0.9314 1.0287 1.2460 1.9983 0.9122 0.8535 0.9496 0.9937 0.9795 0.9318 0.9896 0.9991 0.9858 0.9949 0.9937 1.3434 1.4020 0.9670 0.9867 0.9886 1.3846 1.4112 0.9671 0.9828 0.9872 0.9856 1.3644 0.9620 1.3635 0.9774 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 -0.020548873 -4428.066079087484 -56.61492 56.46445 -0.15047 7.42144 -7.49095 -0.06951 -4.31208 5.06318 0.75109 0.76916 1.95505