Orca 4.2.1 RELEASE 1 2 3 4 5 6 17s13p8d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br Cl Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H H 1 2 2 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32nBrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:.3705,-2.8352,.6407;.5775,2.0323,1.872;5.176,1.2415,-.6867;-1.1435,-.6218,-1.4307;-2.9188,1.5738,-.5073;-3.7384,.9623,-1.3666;-4.8864,1.7184,.4089;-.7948,.2617,-.3791;-1.255,-.457,.9091;-1.3646,-1.9101,.4947;-1.4892,1.6081,-.6732;-1.797,-1.7782,-.9444;.7125,.5116,-.4144;1.3913,1.2877,.5257;1.4798,-.0246,-1.4455;2.7574,1.5153,.4554;2.8435,.1858,-1.5449;-3.6165,2.0088,.5445;3.4741,.9587,-.5872;-4.8995,1.0774,-.775;-2.2565,-.1327,1.2036;-.6133,-.2972,1.7689;-2.0659,-2.4787,1.1014;-1.2585,1.901,-1.6969;-1.1196,2.3989,-.0268;-1.5479,-2.6271,-1.58;-2.8856,-1.6476,-.9674;1.0015,-.6359,-2.1954;3.2485,2.1195,1.2052;3.4009,-.253,-2.3605;-3.1624,2.5363,1.3693;-5.8001,.6861,-1.2214; 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 Number of auxiliary basis functions 1125 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 827 ENuc 2334.7483287401 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 7.059e-06 Time for diagonalization 0.253 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.150 sec Total time needed 0.406 sec 35 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32nBrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:.3705,-2.8352,.6407;.5775,2.0323,1.872;5.176,1.2415,-.6867;-1.1435,-.6218,-1.4307;-2.9188,1.5738,-.5073;-3.7384,.9623,-1.3666;-4.8864,1.7184,.4089;-.7948,.2617,-.3791;-1.255,-.457,.9091;-1.3646,-1.9101,.4947;-1.4892,1.6081,-.6732;-1.797,-1.7782,-.9444;.7125,.5116,-.4144;1.3913,1.2877,.5257;1.4798,-.0246,-1.4455;2.7574,1.5153,.4554;2.8435,.1858,-1.5449;-3.6165,2.0088,.5445;3.4741,.9587,-.5872;-4.8995,1.0774,-.775;-2.2565,-.1327,1.2036;-.6133,-.2972,1.7689;-2.0659,-2.4787,1.1014;-1.2585,1.901,-1.6969;-1.1196,2.3989,-.0268;-1.5479,-2.6271,-1.58;-2.8856,-1.6476,-.9674;1.0015,-.6359,-2.1954;3.2485,2.1195,1.2052;3.4009,-.253,-2.3605;-3.1624,2.5363,1.3693;-5.8001,.6861,-1.2214; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32nBrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:.3705,-2.8352,.6407;.5775,2.0323,1.872;5.176,1.2415,-.6867;-1.1435,-.6218,-1.4307;-2.9188,1.5738,-.5073;-3.7384,.9623,-1.3666;-4.8864,1.7184,.4089;-.7948,.2617,-.3791;-1.255,-.457,.9091;-1.3646,-1.9101,.4947;-1.4892,1.6081,-.6732;-1.797,-1.7782,-.9444;.7125,.5116,-.4144;1.3913,1.2877,.5257;1.4798,-.0246,-1.4455;2.7574,1.5153,.4554;2.8435,.1858,-1.5449;-3.6165,2.0088,.5445;3.4741,.9587,-.5872;-4.8995,1.0774,-.775;-2.2565,-.1327,1.2036;-.6133,-.2972,1.7689;-2.0659,-2.4787,1.1014;-1.2585,1.901,-1.6969;-1.1196,2.3989,-.0268;-1.5479,-2.6271,-1.58;-2.8856,-1.6476,-.9674;1.0015,-.6359,-2.1954;3.2485,2.1195,1.2052;3.4009,-.253,-2.3605;-3.1624,2.5363,1.3693;-5.8001,.6861,-1.2214; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Br Cl O N C H 3.0600 2.3800 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.3s) GEPOL surface points 1048 GEPOL Volume 2728.0611 GEPOL Surface-area 1210.3639 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.5s -4236.78466524 2334.74832874 -6571.53299398 -10508.87551425 3937.34252027 -0.02629597 -8465.48213559 4228.69747035 2.00191246 93.999990533372 93.999990533372 187.999981066744 -184.144565909625 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -13140.7857 -2765.5677 -2765.4482 -1703.3725 -1534.7129 -1534.6433 -1534.6420 -523.8322 -394.9958 -393.2398 -392.4007 -282.0757 -281.8578 -281.6906 -281.4884 -281.3919 -281.0581 -280.9904 -280.9243 -280.5585 -280.3100 -280.1031 -280.0782 -280.0396 -260.8736 -260.7489 -239.3667 -199.7074 -199.5838 -199.4787 -199.4692 -199.3537 -199.3453 -180.2018 -179.9186 -179.9155 -74.4092 -74.3347 -74.3311 -74.0978 -74.0973 -33.2037 -32.2305 -28.2899 -28.1730 -27.2922 -26.4928 -25.9659 -25.8476 -24.8864 -23.6926 -23.3358 -23.0780 -22.3555 -20.3947 -20.2356 -19.9864 -19.3556 -19.1871 -18.7242 -17.7371 -17.4561 -17.0090 -16.4375 -16.1210 -15.9719 -15.4713 -15.2318 -14.9052 -14.7321 -14.6084 -14.4252 -14.3509 -14.1234 -13.7345 -13.2835 -13.1410 -12.8329 -12.7037 -12.6407 -12.1127 -11.9400 -11.6351 -11.5854 -11.4186 -11.2536 -10.8362 -10.7109 -10.3937 -10.2025 -9.9341 -9.7462 -9.4536 -9.0324 1.1130 1.2209 1.9720 2.1954 2.5092 3.2294 3.4060 3.6887 4.0320 4.2522 4.3808 4.6668 4.6922 4.8062 4.9561 5.0380 5.1250 5.2119 5.3993 5.5361 5.6878 5.8934 5.9862 6.0857 6.3073 6.4974 6.6500 6.7678 7.0955 7.3479 7.3983 7.4921 7.7598 8.0274 8.1052 8.3433 8.4451 8.5212 8.6393 8.7120 8.7550 8.8921 9.0802 9.0998 9.3712 9.5564 9.7363 9.8300 9.9016 10.0055 10.2787 10.3013 10.3943 10.6621 10.7563 10.8962 11.0164 11.1956 11.3002 11.3537 11.5417 11.6828 11.7878 12.0481 12.1228 12.1769 12.2222 12.4548 12.5760 12.7706 12.8238 12.9827 13.0365 13.1032 13.2252 13.3988 13.5330 13.5741 13.6633 13.8730 14.0324 14.0721 14.2717 14.3906 14.4909 14.5835 14.6811 14.7662 14.9173 14.9968 15.1991 15.4961 15.5411 15.7067 15.7672 15.9425 15.9979 16.1731 16.4551 16.6583 16.7658 16.9469 17.0304 17.2262 17.4954 17.6459 17.6886 17.8527 17.9928 18.3120 18.4273 18.5796 18.8244 18.9197 19.1177 19.2336 19.2852 19.4673 19.6377 19.9996 20.1733 20.3402 20.4928 20.7134 20.8982 20.9985 21.2452 21.2762 21.5807 21.8034 21.8778 22.0680 22.3856 22.4702 22.6497 23.0358 23.1620 23.2692 23.4794 23.6098 23.8152 24.0961 24.3704 24.4927 24.5489 24.9033 25.0330 25.1012 25.5452 25.8030 25.9780 26.1573 26.4052 26.7729 26.8639 27.2324 27.4052 27.4905 28.0098 28.0990 28.3719 28.6012 28.7301 28.8931 29.0580 29.2016 29.2502 29.6159 29.6525 29.8472 30.1144 30.3794 30.5845 30.7327 30.9218 31.1130 31.4343 31.6170 31.7262 31.8810 32.0180 32.4518 32.5468 32.7627 33.0668 33.1831 33.4840 33.9403 34.2060 34.3031 34.4681 34.5745 34.8234 34.9912 35.3324 35.5900 35.9359 36.1041 36.2631 36.5454 36.6545 36.8630 37.0294 37.1458 37.2112 37.6309 37.8183 37.9691 38.0565 38.1937 38.3256 38.7626 38.8735 39.1024 39.2387 39.4642 39.5147 39.8751 40.1036 40.2000 40.3223 40.5307 40.8564 40.9550 41.1724 41.3304 41.4451 41.9140 42.0670 42.2194 42.4152 42.5564 42.8864 43.0316 43.0972 43.3297 43.5435 43.5971 43.7429 43.8345 44.0829 44.1262 44.4149 44.5960 44.8614 45.0821 45.1156 45.3632 45.5496 45.6800 45.9284 46.1347 46.2589 46.4589 46.7196 47.0316 47.0955 47.4016 47.4769 47.6816 47.8182 48.0269 48.1720 48.4323 48.6360 48.7968 49.0620 49.2613 49.4517 49.5324 49.7875 50.0185 50.1520 50.4753 50.6302 50.9382 51.2946 51.4687 51.5549 51.6221 51.6850 52.0619 52.1116 52.4838 52.5658 52.6658 52.8183 53.0827 53.1959 53.9043 54.2071 54.4358 54.5956 55.0682 55.2842 55.4816 55.7727 55.8742 56.3388 56.4627 56.5603 56.6680 57.1715 57.5159 58.2969 58.3511 58.4261 58.5752 58.7092 58.7192 59.1626 59.3640 59.3872 59.5579 59.7304 59.9092 60.0688 60.5308 60.8507 60.9402 61.2943 61.3462 61.6360 61.9374 62.1868 62.4103 62.7761 62.8710 63.5479 63.5971 64.0293 64.1657 64.3257 64.3747 64.8312 65.1574 65.1685 65.4971 65.6783 65.9330 66.2565 66.4363 66.5275 66.7555 67.1119 67.2412 67.6410 67.6883 68.1111 68.6922 69.0401 69.2612 70.0388 70.1878 70.4372 70.6699 71.3778 72.3956 72.5110 73.0786 73.2816 73.5831 74.0831 74.3657 74.5293 74.8984 75.1831 75.6403 75.7194 75.9595 76.3447 76.7439 76.9639 77.1202 77.2583 77.4916 77.8703 78.3973 78.4386 78.4852 78.6879 78.8350 79.3295 79.6585 79.7992 80.1245 80.3926 80.5642 80.8287 81.0152 81.2368 81.3548 81.4562 81.4933 81.8249 82.1354 82.3140 82.5112 82.6428 82.8426 82.9631 83.1134 83.3872 83.6750 83.7685 83.8608 84.2694 84.4176 84.7268 84.9586 85.0160 85.5150 85.5322 85.8710 86.3409 86.4426 86.8665 87.0421 87.1229 87.2660 87.3200 87.6207 87.8025 88.0413 88.3612 88.4365 88.5786 89.0857 89.1573 89.2580 89.4365 89.8256 89.8769 90.1227 90.3303 90.4773 90.7025 90.8973 90.9975 91.3556 91.4512 91.6330 92.0009 92.1760 92.3069 92.5068 92.7368 92.9614 93.0694 93.1550 93.6890 93.7336 93.8590 93.9585 94.3774 94.6124 94.7172 95.1297 95.2053 95.8010 95.9552 96.0106 96.1561 96.2774 96.8559 96.9549 97.1407 97.3288 97.4518 98.0517 98.3482 98.5038 98.8959 99.1111 99.3448 99.4448 99.7087 99.9137 100.0322 100.1017 100.3746 100.8431 101.0467 101.3097 101.4227 101.6240 102.0402 102.1642 102.2866 102.7929 102.9352 103.1699 103.4419 103.6741 103.8769 104.0993 104.3982 104.5249 104.7769 105.3181 105.4645 105.6370 105.8095 105.9671 106.0437 106.2759 106.4384 106.8268 106.9025 107.2520 107.4846 107.6518 107.8885 108.0772 108.4183 108.6018 108.7886 109.0359 109.2662 109.4787 109.9820 110.2965 110.3706 110.6775 110.9020 111.1254 111.4218 111.5051 111.7589 112.0706 112.1171 112.2459 112.6920 113.2005 113.3437 113.6466 113.8495 114.2205 114.5528 114.5941 114.8631 115.1278 115.2623 115.6825 115.8823 115.9165 116.4220 116.7225 116.8066 116.9359 117.3590 117.4696 117.7222 118.0821 118.2151 118.6507 118.8346 119.1573 119.3507 119.5698 119.7203 120.0548 120.3724 120.4617 120.6195 121.1798 121.1994 121.3775 121.6214 122.0392 122.3745 122.4794 122.9257 123.1100 123.6410 124.2045 124.3100 124.7386 125.5090 125.8368 126.0078 126.1742 126.7682 126.8839 127.7183 127.9125 128.4593 128.6624 129.3031 129.6578 129.8935 130.6111 130.7257 131.2162 131.5739 131.8664 132.0528 132.1511 132.4167 133.1198 133.2442 133.6414 133.7362 133.9527 134.3253 134.4300 134.6662 135.1337 135.3248 135.4364 135.6641 135.8148 136.0574 136.3684 136.6232 136.9737 137.4450 137.7744 137.8715 138.1051 138.4974 138.8603 139.0559 139.4753 139.8944 140.3903 140.6798 140.8636 141.1010 141.5685 141.8425 142.4681 142.9083 143.2250 143.6064 143.8613 143.9240 144.7904 145.2010 145.5272 146.3051 146.5664 147.0137 147.3213 147.4763 147.7278 148.4153 148.7406 148.9276 149.2604 149.7880 150.0334 150.5092 150.9128 151.9188 152.1529 152.6895 152.7129 153.8407 154.0651 154.1877 154.5575 155.1967 155.3473 156.1000 156.1852 156.5606 157.0256 157.1930 157.8746 158.0885 158.6720 158.8682 159.0669 160.0213 160.3399 160.5056 160.9817 161.2096 164.4985 165.9273 166.8478 167.6856 169.6196 171.2365 172.2688 172.9913 174.3536 176.0630 176.9990 182.8649 189.9931 191.7066 196.7364 197.6695 201.6141 206.2828 212.3583 221.4486 222.8570 223.1449 223.3084 224.4660 224.8572 227.2919 228.1391 229.1782 230.3202 294.7074 295.8239 297.2949 300.4345 312.3660 313.2932 612.0005 622.4945 626.6906 628.7622 632.2958 634.2869 635.6271 638.5389 640.4106 642.1991 643.6010 649.4164 652.0290 712.9557 716.1781 878.6919 883.5925 902.1855 1217.1376 -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 Br Cl Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.171213 -0.088561 -0.087023 -0.391277 0.124898 -0.359324 -0.412993 0.408537 -0.236747 0.065315 -0.177068 -0.009123 0.000295 -0.058139 -0.162293 -0.143406 -0.167051 0.059431 0.104783 0.079079 0.128711 0.113241 0.140859 0.135112 0.147591 0.103497 0.098464 0.148154 0.125154 0.146587 0.171158 0.163352 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 Br Cl Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H H 35.1712 17.0886 17.0870 8.3913 6.8751 7.3593 7.4130 5.5915 6.2367 5.9347 6.1771 6.0091 5.9997 6.0581 6.1623 6.1434 6.1671 5.9406 5.8952 5.9209 0.8713 0.8868 0.8591 0.8649 0.8524 0.8965 0.9015 0.8518 0.8748 0.8534 0.8288 0.8366 35.0000 17.0000 17.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 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 -0.1712 -0.0886 -0.0870 -0.3913 0.1249 -0.3593 -0.4130 0.4085 -0.2367 0.0653 -0.1771 -0.0091 0.0003 -0.0581 -0.1623 -0.1434 -0.1671 0.0594 0.1048 0.0791 0.1287 0.1132 0.1409 0.1351 0.1476 0.1035 0.0985 0.1482 0.1252 0.1466 0.1712 0.1634 1.1003 1.2341 1.2172 1.9636 3.3455 2.8793 3.0241 3.6745 3.9415 3.9641 3.8772 3.9868 3.4290 3.9911 3.9433 4.0657 4.0432 4.0603 3.8571 4.0209 1.0194 1.0328 0.9964 1.0176 1.0179 1.0065 1.0015 1.0275 1.0224 1.0054 0.9968 0.9945 1.1003 1.2341 1.2172 1.9636 3.3455 2.8793 3.0241 3.6745 3.9415 3.9641 3.8772 3.9868 3.4290 3.9911 3.9433 4.0657 4.0432 4.0603 3.8571 4.0209 1.0194 1.0328 0.9964 1.0176 1.0179 1.0065 1.0015 1.0275 1.0224 1.0054 0.9968 0.9945 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9659 1.0727 1.0049 0.9583 0.9363 1.0493 0.8705 1.3529 1.6238 1.5809 1.3717 0.8883 0.8758 0.8708 0.9732 0.9894 0.9978 0.9862 0.9696 0.9860 1.0062 0.9802 0.9803 1.2786 1.2904 1.4461 1.4795 0.9711 1.3916 0.9595 1.3781 0.9801 0.9593 0.9624 0 9 1 13 2 18 3 7 3 11 4 5 4 10 4 17 5 19 6 17 6 19 7 8 7 10 7 12 8 9 8 20 8 21 9 11 9 22 10 23 10 24 11 25 11 26 12 13 12 14 13 15 14 16 14 27 15 18 15 28 16 18 16 29 17 30 19 31 -0.020317170 -4236.804982413440 -23.47712 23.47981 0.00269 23.42469 -23.33253 0.09216 -10.75840 11.07931 0.32091 0.33389 0.84869