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:4.3168,-1.0622,.2471;-.0019,1.7997,2.1078;-2.6019,-.3425,.7795;-2.3027,.7643,-.9487;-.9667,1.6622,-.6577;-3.3931,1.9062,-.9742;-2.2531,-.028,-2.1932;-2.3974,-2.0602,.1715;-.9477,-2.4959,.0787;-.8377,-3.9584,-.326;.2376,1.0462,-.4698;-3.7125,2.7526,.1562;.8027,1.0246,.8003;.914,.4638,-1.5296;-5.1498,2.5455,.5544;2.0221,.4032,1.0204;2.1345,-.1579,-1.326;2.6723,-.1928,-.0489;-2.9248,-2.1687,-.7752;-2.9366,-2.6553,.9117;-.4195,-1.8746,-.6473;-.4583,-2.3391,1.0427;.2075,-4.2652,-.3802;-1.3362,-4.6129,.3918;-1.2838,-4.1374,-1.3056;-3.0415,2.5576,.9966;-3.5331,3.777,-.1685;.4912,.5026,-2.5244;-5.3299,1.5284,.902;-5.3946,3.2264,1.3701;-5.8277,2.7584,-.2722;2.443,.393,2.0167;2.6452,-.6083,-2.1661; 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 2291.3222614265 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 7.454e-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 0.136 sec Total time needed 0.395 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:4.3168,-1.0622,.2471;-.0019,1.7997,2.1078;-2.6019,-.3425,.7795;-2.3027,.7643,-.9487;-.9667,1.6622,-.6577;-3.3931,1.9062,-.9742;-2.2531,-.028,-2.1932;-2.3974,-2.0602,.1715;-.9477,-2.4959,.0787;-.8377,-3.9584,-.326;.2376,1.0462,-.4698;-3.7125,2.7526,.1562;.8027,1.0246,.8003;.914,.4638,-1.5296;-5.1498,2.5455,.5544;2.0221,.4032,1.0204;2.1345,-.1579,-1.326;2.6723,-.1928,-.0489;-2.9248,-2.1687,-.7752;-2.9366,-2.6553,.9117;-.4195,-1.8746,-.6473;-.4583,-2.3391,1.0427;.2075,-4.2652,-.3802;-1.3362,-4.6129,.3918;-1.2838,-4.1374,-1.3056;-3.0415,2.5576,.9966;-3.5331,3.777,-.1685;.4912,.5026,-2.5244;-5.3299,1.5284,.902;-5.3946,3.2264,1.3701;-5.8277,2.7584,-.2722;2.443,.393,2.0167;2.6452,-.6083,-2.1661; 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 cpcm smd true smdsolvent "1-OCTANOL" 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:4.3168,-1.0622,.2471;-.0019,1.7997,2.1078;-2.6019,-.3425,.7795;-2.3027,.7643,-.9487;-.9667,1.6622,-.6577;-3.3931,1.9062,-.9742;-2.2531,-.028,-2.1932;-2.3974,-2.0602,.1715;-.9477,-2.4959,.0787;-.8377,-3.9584,-.326;.2376,1.0462,-.4698;-3.7125,2.7526,.1562;.8027,1.0246,.8003;.914,.4638,-1.5296;-5.1498,2.5455,.5544;2.0221,.4032,1.0204;2.1345,-.1579,-1.326;2.6723,-.1928,-.0489;-2.9248,-2.1687,-.7752;-2.9366,-2.6553,.9117;-.4195,-1.8746,-.6473;-.4583,-2.3391,1.0427;.2075,-4.2652,-.3802;-1.3362,-4.6129,.3918;-1.2838,-4.1374,-1.3056;-3.0415,2.5576,.9966;-3.5331,3.777,-.1685;.4912,.5026,-2.5244;-5.3299,1.5284,.902;-5.3946,3.2264,1.3701;-5.8277,2.7584,-.2722;2.443,.393,2.0167;2.6452,-.6083,-2.1661; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br Cl S P O C H 3.0600 2.3800 2.4900 2.1200 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1865 GEPOL Volume 2650.8712 GEPOL Surface-area 1318.8669 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -4428.06604570 2291.32226143 -6719.38830712 -10694.54825319 3975.15994607 -0.02031820 -8847.48345446 4419.41740876 2.00195696 94.000175911591 94.000175911591 188.000351823182 -190.169036883921 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 -13141.4089 -2765.5413 -2420.7805 -2103.1838 -1703.9516 -1535.2787 -1535.2112 -1535.2100 -524.9586 -524.5627 -522.8334 -282.1264 -281.8812 -281.6740 -281.3935 -280.5930 -280.5151 -280.3481 -280.2979 -279.5227 -279.3199 -279.1460 -260.8097 -239.9818 -219.3323 -199.6509 -199.4074 -199.3981 -184.4357 -180.8226 -180.5197 -180.5115 -163.6466 -163.5464 -163.4191 -134.1968 -134.1690 -134.1073 -75.0207 -74.9353 -74.9292 -74.6803 -74.6799 -33.3949 -32.0932 -30.0402 -28.0580 -26.8023 -25.4429 -25.3125 -24.1927 -23.8212 -23.5831 -23.1333 -21.3320 -20.6127 -20.4153 -19.9596 -19.1535 -18.7213 -17.5484 -16.9071 -16.7944 -16.2990 -15.9717 -15.6990 -15.3111 -15.0704 -14.8470 -14.7015 -14.3584 -14.2370 -13.8509 -13.7575 -13.5347 -13.4512 -13.1052 -12.9957 -12.7229 -12.6344 -12.1653 -12.1152 -11.9418 -11.7965 -11.7724 -11.6143 -11.4056 -11.1504 -11.1041 -10.7935 -10.6674 -9.6139 -9.5323 -9.0187 1.0207 1.1034 1.9337 2.0064 2.8968 3.3534 3.5050 3.6520 3.9029 4.1318 4.2215 4.4096 4.4690 4.7442 4.7989 4.9527 5.1185 5.3265 5.3973 5.5269 5.7062 5.8722 5.9202 5.9652 6.1059 6.2178 6.2876 6.6230 6.6650 6.6877 7.1489 7.4383 7.5136 7.6431 7.7155 7.8081 7.9322 8.0503 8.2652 8.3609 8.4505 8.6449 8.8233 8.8910 9.0956 9.1648 9.3046 9.3725 9.5180 9.7118 9.7740 9.8905 10.0310 10.1684 10.2796 10.4078 10.5607 10.7967 10.8622 10.9258 11.2266 11.4749 11.6430 11.6592 11.7919 12.0212 12.2001 12.3249 12.4600 12.5935 12.7834 12.9950 13.0725 13.3339 13.4413 13.4695 13.6046 13.8490 13.9064 14.0346 14.1454 14.2332 14.3069 14.4152 14.5776 14.6863 14.7352 14.8444 15.0697 15.0965 15.1603 15.3294 15.5944 15.6545 15.8188 15.9632 16.2785 16.3561 16.4236 16.6398 16.9294 17.0271 17.1566 17.1778 17.3853 17.4790 17.6603 17.7888 18.0491 18.1443 18.3872 18.4502 18.6723 18.8433 19.0740 19.2387 19.6273 19.7499 19.8816 20.1430 20.4573 20.5651 20.6858 20.7253 21.0216 21.1951 21.5703 21.6906 21.8147 22.0303 22.3550 22.6509 22.7195 22.9035 23.1062 23.2903 23.4206 23.5268 23.7808 24.0308 24.0682 24.3022 24.8121 24.9305 25.1179 25.3138 25.5652 25.6984 25.8706 26.0225 26.2289 26.5887 26.7716 26.9383 27.2377 27.4729 27.5718 27.8054 27.8530 28.0004 28.2170 28.5283 28.6135 28.8175 29.1312 29.2751 29.3711 29.5103 29.7184 30.0156 30.0183 30.3013 30.6174 30.8129 31.2714 31.3222 31.4586 31.5872 31.9974 32.2740 32.3575 32.4105 32.7098 32.9167 33.0482 33.1339 33.2381 33.5096 33.9417 34.0822 34.3032 34.4028 34.5053 34.6932 35.0500 35.1105 35.2096 35.4026 35.6166 35.9397 36.0377 36.2119 36.4367 36.6671 36.7711 37.1676 37.4356 37.7488 37.8566 37.9880 38.2647 38.3666 38.5936 38.7326 38.7514 39.1237 39.3510 39.6551 39.7936 40.0030 40.3329 40.4926 40.5492 40.8207 40.9566 41.1338 41.2708 41.4302 41.5936 41.7666 41.8004 41.9723 42.0512 42.2137 42.2629 42.4107 42.7471 42.8594 42.9232 43.1865 43.3582 43.6579 43.8958 43.9293 44.0492 44.2878 44.3804 44.5238 44.6082 44.8849 45.0196 45.0424 45.3744 45.5123 45.6613 45.7546 45.7822 45.9779 46.2901 46.3014 46.5536 46.7395 46.8863 47.1329 47.3907 47.5412 47.5776 47.9029 48.1601 48.4923 48.7373 48.8235 49.1680 49.2685 49.3230 49.8157 50.0010 50.3307 50.3650 50.7765 51.0044 51.4315 51.5198 51.7447 51.9014 52.2512 52.4752 52.7659 52.9375 53.3078 53.4220 53.5882 54.0151 54.1327 54.3844 54.6859 55.1288 55.2036 55.6921 55.8323 55.9697 56.4441 56.6327 56.8877 57.4187 57.5473 57.5949 58.0376 58.4370 58.5816 58.8437 58.9524 59.2089 59.2441 59.6210 59.8336 59.9542 60.0843 60.4069 60.6170 60.8971 61.1827 61.3709 61.5296 62.0317 62.6372 62.9884 63.3656 63.5743 63.8854 64.1446 64.3183 64.6268 64.9896 65.3021 65.3730 65.8255 65.9296 66.3755 66.6625 66.9775 67.2528 67.4314 67.9655 68.3004 68.4661 68.7352 69.0914 69.6691 69.9874 70.0991 71.0379 71.5732 71.6004 72.1309 72.2070 72.3113 72.3912 72.5501 73.1874 73.3630 73.6730 74.2370 74.3759 74.6670 74.8539 75.4742 75.6087 75.8238 75.9817 76.1112 76.6272 77.0937 77.2257 77.4946 77.6862 78.2045 78.6259 78.9055 79.0977 79.2638 79.6659 79.8646 80.0230 80.2470 80.4937 80.6107 80.7246 80.8420 81.0925 81.2590 81.3998 81.7432 82.1006 82.2679 82.4421 82.6444 82.8451 83.5779 83.6287 83.7026 83.8278 83.9457 84.2550 84.4303 84.6647 84.8160 85.0106 85.3887 85.6920 85.7914 85.9713 86.0670 86.2564 86.6311 86.7521 86.8894 87.0308 87.1338 87.3142 87.5562 87.9246 88.0959 88.2739 88.4408 88.6059 88.8452 89.0544 89.3201 89.4475 89.6219 89.8249 90.0502 90.2664 90.3114 90.5516 90.9120 91.0907 91.5607 91.6875 91.8043 91.9630 92.4068 92.5557 93.0391 93.2730 93.4375 93.7229 93.8069 94.1237 94.4069 94.5425 94.8193 95.2115 95.4121 95.8706 96.3406 96.5071 96.8730 97.0852 97.2463 97.4261 97.5711 97.6726 97.7345 98.1595 98.3242 98.5798 98.8015 99.0304 99.2599 99.7348 99.8293 100.1674 100.4476 100.6240 101.0809 101.2353 101.6981 102.0949 102.2542 102.4160 102.5870 103.0468 103.1405 103.3064 103.8116 104.1056 104.7196 104.8126 105.2109 105.2785 105.6617 105.9173 106.1161 106.4001 107.0344 107.1914 107.3921 107.5776 107.6011 107.9794 108.1350 108.3838 108.7482 108.9652 109.1669 109.3716 109.6970 109.9467 110.3091 110.6806 110.9056 111.2353 111.5382 111.7112 111.8706 111.9380 112.1177 112.3073 112.4711 112.6283 112.8036 113.0345 113.1176 113.6235 113.8751 114.0540 114.1921 114.3154 114.5003 114.6676 114.9407 115.1204 115.2366 115.4872 115.7377 115.9958 116.6049 116.6892 117.0739 117.4391 117.7638 118.0488 118.0912 118.4841 118.8805 118.9795 119.3308 119.4161 119.6486 119.9549 120.1162 120.2029 120.3787 120.5131 121.1107 121.2999 121.4474 121.5975 122.3398 122.5812 122.8296 123.4259 123.6090 123.9263 125.5527 126.1578 126.2485 126.7542 126.8243 127.0134 127.1578 128.2258 128.4349 128.4730 129.3187 129.7347 129.7930 130.1410 130.6351 131.2399 131.4641 131.9842 132.4034 132.8338 133.1013 133.3280 133.4695 134.2491 134.3119 134.6630 134.8772 135.0521 135.1194 135.2611 135.9530 136.4302 137.2424 137.9803 138.0418 138.4706 139.2839 140.4793 140.9800 141.2909 141.5546 141.9195 142.4243 142.7020 143.0322 143.1566 143.2417 143.6118 143.7861 143.8366 144.8743 145.1165 145.4229 146.1724 146.5746 146.7937 147.2953 147.4667 147.7191 147.8294 147.8989 148.2181 148.2481 148.4097 148.8447 149.5734 149.6822 149.8205 150.1632 150.4489 151.0820 152.0824 152.1826 152.6253 152.7733 152.9589 153.1441 153.8564 153.9490 154.2076 154.3745 154.7496 155.2007 155.8292 156.2733 156.3610 156.5780 156.9251 157.2760 158.0456 158.2064 159.7765 159.8481 160.7412 161.7880 163.5545 164.4384 167.6761 167.8409 168.7316 169.8259 171.8946 174.2963 175.8786 177.2112 177.7190 180.0364 181.4267 181.9260 184.6141 185.8043 186.1684 187.1397 188.3438 189.5590 189.7780 189.9301 190.6839 191.2207 191.5913 193.8730 195.4676 196.2713 198.1598 200.0766 203.1896 214.1725 214.8269 222.1942 223.5462 224.0334 227.7732 229.0738 230.0709 237.7735 248.6305 256.1231 261.1989 295.4101 298.7522 312.7422 456.2188 531.5602 613.3056 624.0363 630.8099 632.2461 633.8463 634.3818 636.4988 640.9105 646.1273 646.3508 650.1079 715.5924 1195.2029 1204.1095 1206.9529 -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 -0.026740 -0.059450 -0.194471 0.816806 -0.342856 -0.348044 -0.597339 -0.066772 -0.081505 -0.268773 0.201711 0.033891 0.010182 -0.145840 -0.221964 -0.073898 -0.092599 -0.057184 0.112709 0.128133 0.054324 0.069395 0.091524 0.086927 0.086491 0.084054 0.111377 0.150872 0.075536 0.092222 0.093258 0.129393 0.148629 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 35.0267 17.0594 16.1945 14.1832 8.3429 8.3480 8.5973 6.0668 6.0815 6.2688 5.7983 5.9661 5.9898 6.1458 6.2220 6.0739 6.0926 6.0572 0.8873 0.8719 0.9457 0.9306 0.9085 0.9131 0.9135 0.9159 0.8886 0.8491 0.9245 0.9078 0.9067 0.8706 0.8514 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 -0.0267 -0.0594 -0.1945 0.8168 -0.3429 -0.3480 -0.5973 -0.0668 -0.0815 -0.2688 0.2017 0.0339 0.0102 -0.1458 -0.2220 -0.0739 -0.0926 -0.0572 0.1127 0.1281 0.0543 0.0694 0.0915 0.0869 0.0865 0.0841 0.1114 0.1509 0.0755 0.0922 0.0933 0.1294 0.1486 1.2240 1.2498 2.2840 5.4979 2.0870 2.1287 2.0146 3.8597 3.8928 3.9651 3.8034 3.8694 3.9875 3.9511 3.9316 3.9101 3.8721 3.9861 1.0273 1.0037 1.0192 1.0133 1.0038 1.0012 1.0005 0.9959 0.9957 1.0103 1.0161 1.0081 1.0042 1.0098 0.9941 1.2240 1.2498 2.2840 5.4979 2.0870 2.1287 2.0146 3.8597 3.8928 3.9651 3.8034 3.8694 3.9875 3.9511 3.9316 3.9101 3.8721 3.9861 1.0273 1.0037 1.0192 1.0133 1.0038 1.0012 1.0005 0.9959 0.9957 1.0103 1.0161 1.0081 1.0042 1.0098 0.9941 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.1746 1.0829 1.1283 0.9300 1.0518 1.2573 1.9186 0.8981 0.8240 0.9491 0.9941 0.9726 0.9461 0.9881 0.9964 0.9939 0.9974 0.9923 1.3457 1.3803 0.9782 0.9865 0.9782 1.3984 1.4271 0.9799 0.9795 0.9837 0.9910 1.3682 0.9618 1.3538 0.9788 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 -0.018725877 -4428.084771573804 -63.13478 62.88686 -0.24792 -0.82691 0.77629 -0.05062 -5.04343 6.26622 1.22278 1.24869 3.17392