Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 32 33 Cl Cl F F F F 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 1 1 2 2 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 6 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 1252 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 889 ENuc 2330.2111808847 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 7.426e-06 Time for diagonalization 0.310 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.187 sec Total time needed 0.502 sec 17 17 9 9 9 9 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 1 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 8 cpcm smd true smdsolvent "1-OCTANOL" 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 1.6280 1.8900 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! ( 0.3s) GEPOL surface points 1221 GEPOL Volume 2525.9705 GEPOL Surface-area 1215.2195 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.4s -2061.44082398 2330.21118088 -4391.65200487 -7471.89771151 3080.24570665 -0.02724799 -4117.28444546 2055.84362148 2.00272258 93.999977259208 93.999977259208 187.999954518416 -143.917287263762 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.5511 -2765.4928 -675.3285 -675.3130 -675.2290 -675.2238 -524.9357 -394.9460 -393.1851 -392.3626 -286.0315 -284.5849 -281.8689 -281.7825 -281.5957 -281.4613 -281.1012 -280.9126 -280.7026 -280.5564 -280.3955 -280.2930 -280.2296 -260.8520 -260.7931 -199.6871 -199.6283 -199.4579 -199.4468 -199.3978 -199.3892 -38.5928 -37.8628 -36.5084 -36.3429 -33.2226 -33.0612 -28.3995 -28.1538 -27.3461 -26.5578 -26.0966 -25.4882 -24.5275 -23.7518 -23.1281 -22.7091 -21.2215 -20.7944 -20.3063 -20.0815 -19.4128 -19.3391 -19.2551 -18.9285 -18.7488 -18.1084 -18.0713 -17.7160 -17.1509 -16.7427 -16.5111 -15.9143 -15.8227 -15.6575 -15.5112 -15.3682 -15.0443 -14.9832 -14.7320 -14.7127 -14.4981 -14.4671 -14.3387 -14.2751 -14.1216 -14.0786 -13.7586 -13.3263 -13.1396 -12.8509 -12.7309 -12.3187 -12.1918 -11.7972 -11.6693 -11.5924 -11.4916 -11.2975 -10.6211 -10.6075 -9.8769 -9.6187 -9.1441 1.0712 1.0946 2.1849 2.4914 3.2543 3.4522 3.7531 3.8697 4.1255 4.1656 4.3528 4.6105 4.6739 4.8230 4.9777 5.1273 5.1808 5.2872 5.4540 5.5958 5.7571 5.8351 6.1827 6.5304 6.6848 6.7171 6.9133 7.0955 7.3962 7.5026 7.6992 7.8760 7.9875 8.1597 8.2264 8.3605 8.5208 8.5804 8.6629 8.6967 8.9472 9.0535 9.1295 9.2164 9.3947 9.5015 9.6938 9.8487 9.9002 10.0679 10.2558 10.3919 10.5107 10.5958 10.7647 10.9825 10.9961 11.2535 11.3924 11.4440 11.6032 11.6166 11.8098 11.9090 12.0947 12.1165 12.2510 12.2909 12.4544 12.5629 12.7637 12.9360 13.1521 13.1969 13.2959 13.4550 13.5787 13.7630 13.8211 14.0006 14.0924 14.2065 14.3790 14.5137 14.6050 14.6238 14.7844 14.9073 14.9784 15.0936 15.2252 15.5280 15.5535 15.7261 15.9509 15.9885 16.1775 16.3433 16.4856 16.6311 16.8333 16.9597 17.1648 17.2867 17.5411 17.6678 17.8198 17.9028 17.9413 18.2181 18.3174 18.5350 18.7557 18.9303 19.0420 19.2151 19.4781 19.5470 19.6956 19.9340 20.1671 20.5040 20.7257 20.7436 20.9517 21.2067 21.4093 21.5581 21.6699 21.9337 22.0232 22.0989 22.2028 22.3254 22.5140 22.7255 22.7765 23.0231 23.1873 23.3868 23.5607 23.7417 23.8680 24.0263 24.1832 24.2832 24.3173 24.8089 24.9330 25.0193 25.1330 25.4385 25.5998 25.6283 25.7654 26.2032 26.3355 26.4752 26.6971 26.8975 27.3170 27.4251 27.8005 28.0021 28.1495 28.2489 28.3985 28.6688 28.7794 28.7889 29.1305 29.3234 29.5675 29.7358 29.9361 30.1310 30.3033 30.4307 30.4580 30.8309 31.0558 31.2440 31.2997 31.6113 31.8526 31.9988 32.1998 32.5866 32.8446 32.9630 33.0970 33.2648 33.4292 33.9036 34.0833 34.1359 34.3916 34.4804 34.9100 35.1035 35.3341 35.9011 36.1021 36.1622 36.3411 36.6193 36.6994 37.0349 37.4525 37.4985 37.7734 37.8547 37.8934 38.0188 38.0666 38.2619 38.3038 38.6734 38.8735 39.1661 39.2313 39.4462 39.5506 39.9020 39.9718 40.1874 40.3881 40.6739 40.9095 41.1663 41.2460 41.7154 41.9842 42.1279 42.3250 42.5736 42.7352 42.9714 43.0713 43.3271 43.5881 43.7264 43.8936 43.9989 44.1289 44.5421 44.8665 45.0819 45.3170 45.4748 45.7815 46.0406 46.1925 46.4016 46.7139 46.8131 46.8974 47.2509 47.7032 47.7398 48.1515 48.4351 48.9939 49.0869 49.0925 49.2752 49.4487 49.8804 50.0265 50.4483 50.5940 50.7400 50.8660 51.2323 51.3066 51.4185 51.6040 51.8933 51.9613 52.1433 52.2257 52.5478 52.7831 52.8732 53.2359 53.3062 53.5372 53.7417 53.8922 54.2163 54.5026 54.6767 54.8259 54.9679 55.3195 55.6214 55.9344 56.0112 56.3241 56.4535 56.7691 57.0137 57.2153 57.6058 57.8017 57.9061 58.1308 58.3388 58.6904 59.0109 59.1472 59.3408 59.5411 59.5712 59.7355 59.9495 60.0784 60.4842 60.6797 60.8884 61.0340 61.3776 61.8835 61.9661 62.4647 62.5153 62.7341 62.8368 63.3844 63.4430 63.5555 63.8495 64.1597 64.3851 64.4979 64.6635 64.7926 65.1235 65.4652 65.5431 65.7231 65.8271 66.0323 66.2027 66.4289 66.4868 66.6540 66.8306 67.1780 67.4302 67.7674 68.2642 68.5951 68.7330 68.9460 69.0896 69.3854 69.6636 69.8646 70.2443 70.8051 71.2719 71.4796 71.6148 72.0285 72.2084 72.5594 73.0469 73.2660 73.8021 73.9722 74.0914 74.6724 74.9642 75.3080 75.5858 76.0412 76.1920 76.4418 76.9060 77.1022 77.4145 77.8083 78.0775 78.2907 78.3739 78.4750 78.9592 79.3810 79.5763 79.6796 80.0362 80.1967 80.4087 80.5198 80.7044 81.0313 81.1849 81.4591 81.5490 81.7410 81.7661 82.1022 82.2603 82.3358 82.6359 82.7515 82.9600 83.0877 83.1291 83.3673 83.5427 83.7636 83.8633 83.9139 84.1475 84.3950 84.5240 84.5854 84.9554 85.0539 85.2029 85.4720 85.7513 85.9890 86.0145 86.3245 86.6408 86.6502 86.9174 87.2063 87.4443 87.6321 87.7835 87.9767 88.0457 88.1972 88.4928 88.6131 88.7848 89.1108 89.1651 89.2695 89.4911 89.5602 89.8928 90.0338 90.1583 90.4635 90.6042 90.8752 91.0252 91.1379 91.3142 91.4107 91.5238 91.7639 92.0868 92.2785 92.5015 92.6235 92.9061 93.0605 93.2209 93.6237 93.6964 94.2529 94.2956 94.3489 94.4471 95.1185 95.4369 95.5511 95.7082 95.9809 96.1846 96.2914 96.5434 96.6095 96.7635 97.0781 97.3741 97.7304 97.8575 98.0037 98.4585 98.7329 98.8963 99.0598 99.4122 99.5676 99.7661 99.9650 100.3119 100.3897 100.5118 100.8301 100.9314 101.0616 101.3710 101.4567 101.7345 102.2928 102.4985 102.8573 102.9809 103.3892 103.4879 103.7177 103.8113 103.9204 104.1218 104.4685 104.5594 104.9014 105.2356 105.4714 105.8697 106.0412 106.2367 106.4349 106.4757 107.0236 107.2124 107.3443 107.5148 107.9118 108.0667 108.2306 108.3696 108.5106 108.9959 109.0794 109.2234 109.3708 109.6762 110.0747 110.0896 110.1797 110.7845 110.8839 111.1401 111.3205 111.7933 111.8807 112.0654 112.3879 112.4302 112.5191 112.8519 112.9277 113.1306 113.2922 113.4802 113.8908 114.0918 114.2687 114.4943 114.7828 114.9435 115.1546 115.5422 115.7075 115.9297 116.0112 116.2052 116.6038 117.0966 117.2812 117.4276 117.8384 117.9973 118.2485 118.5324 118.9988 119.2345 119.5638 119.6355 120.1469 120.2872 120.7194 121.0779 121.2489 121.8161 121.9661 122.3282 122.3821 122.7588 122.9614 123.3435 123.6174 124.0534 124.2320 125.1711 125.9757 126.4342 126.7590 127.2497 127.7162 127.7335 128.2806 129.0358 129.0737 129.7973 130.0467 130.6346 130.9280 131.1802 131.6407 131.7893 132.0701 132.3070 132.3894 132.7844 133.0316 133.1090 133.6943 133.9724 134.2333 134.7399 134.9514 135.0951 135.3855 135.8595 136.1608 136.1986 136.8313 137.0279 137.1474 137.6485 137.7173 137.9096 138.2924 138.4910 138.7803 139.2932 139.9140 140.3798 140.8842 141.4098 142.0915 142.2908 142.5411 142.9019 143.2296 143.5287 143.9461 144.1459 144.7140 144.9748 145.3744 145.9142 146.2612 146.5174 146.7765 147.5296 148.0696 148.2723 148.4352 148.9892 149.0852 150.0331 150.2491 150.4872 151.1500 151.4272 151.7691 151.8980 152.4625 152.5880 152.8915 153.4703 153.6551 154.1905 154.6137 155.2711 155.3125 155.9749 156.4945 156.7640 156.9451 157.6796 158.5422 159.0933 159.4502 159.5267 160.0418 160.8480 161.2433 161.6269 163.0694 164.7246 166.7553 167.5508 168.1688 170.8686 172.5926 173.1723 173.9305 174.8409 175.9192 183.4612 185.5955 186.6462 188.7135 188.7817 188.8681 188.9601 189.0445 189.1053 189.2343 189.3233 189.5878 189.9884 190.3913 191.6972 191.9611 193.1831 193.7429 193.9927 194.5502 195.5842 195.7320 197.2687 199.2841 200.3174 201.1495 201.7016 202.6749 202.7429 203.7427 204.4971 205.7618 206.9077 207.8775 209.2162 221.4021 222.5871 222.7994 223.2485 223.7809 224.4429 227.2184 227.8654 228.5325 228.7130 229.0288 229.7366 230.2610 230.6510 231.2184 232.6946 234.4251 235.1288 238.6477 240.6949 243.2589 243.8252 245.0876 245.8102 245.9669 246.7545 247.4454 247.7521 248.5055 249.3859 294.6543 295.1791 297.2315 299.1145 312.2507 313.0641 611.6881 622.5894 625.2282 629.3285 631.4364 633.5030 635.0779 637.1015 639.4775 640.5730 643.7877 649.2368 651.5084 712.7533 715.7160 878.4576 883.4475 902.2012 1212.0621 1558.9908 1559.3408 1562.2130 1566.2596 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 33 Cl Cl F F F F 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 -0.075981 -0.082957 -0.194616 -0.206056 -0.197830 -0.197646 -0.287040 0.126409 -0.332549 -0.424251 0.120143 -0.104819 -0.088852 0.014572 -0.035014 -0.153448 0.452077 -0.126946 -0.167463 0.041431 0.095520 0.285131 0.060195 0.082941 0.127944 0.132977 0.149768 0.122186 0.142912 0.125083 0.145129 0.174640 0.116118 0.160292 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 Cl Cl F F F F 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 17.0760 17.0830 9.1946 9.2061 9.1978 9.1976 8.2870 6.8736 7.3325 7.4243 5.8799 6.1048 6.0889 5.9854 6.0350 6.1534 5.5479 6.1269 6.1675 5.9586 5.9045 5.7149 5.9398 0.9171 0.8721 0.8670 0.8502 0.8778 0.8571 0.8749 0.8549 0.8254 0.8839 0.8397 17.0000 17.0000 9.0000 9.0000 9.0000 9.0000 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 -0.0760 -0.0830 -0.1946 -0.2061 -0.1978 -0.1976 -0.2870 0.1264 -0.3325 -0.4243 0.1201 -0.1048 -0.0889 0.0146 -0.0350 -0.1534 0.4521 -0.1269 -0.1675 0.0414 0.0955 0.2851 0.0602 0.0829 0.1279 0.1330 0.1498 0.1222 0.1429 0.1251 0.1451 0.1746 0.1161 0.1603 1.2520 1.2206 1.1105 1.0847 1.0919 1.0853 2.0808 3.3426 2.8703 2.9811 3.6566 3.8430 3.9047 3.5598 4.0199 3.9566 4.3252 4.0549 4.0495 4.0568 3.8663 4.1337 4.0298 1.0574 1.0074 1.0118 0.9952 1.0012 1.0026 1.0196 1.0063 0.9961 0.9983 0.9972 1.2520 1.2206 1.1105 1.0847 1.0919 1.0853 2.0808 3.3426 2.8703 2.9811 3.6566 3.8430 3.9047 3.5598 4.0199 3.9566 4.3252 4.0549 4.0495 4.0568 3.8663 4.1337 4.0298 1.0574 1.0074 1.0118 0.9952 1.0012 1.0026 1.0196 1.0063 0.9961 0.9983 0.9972 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0992 1.0095 1.0792 1.0342 1.0673 1.0693 0.8794 1.1715 1.0515 0.8921 1.3524 1.6281 1.5508 1.3567 0.9053 0.9160 0.8646 1.0141 0.9929 0.9910 1.0012 0.9826 1.3052 1.3293 1.4417 1.4729 0.9673 0.9537 1.3834 0.9630 1.3836 0.9763 0.9619 0.9797 0.9670 0 14 1 20 2 16 3 16 4 21 5 21 6 12 6 16 7 8 7 11 7 19 8 22 9 19 9 22 10 11 10 12 10 13 10 23 11 24 11 25 12 26 12 27 13 14 13 15 14 17 15 18 15 28 16 21 17 20 17 29 18 20 18 30 19 31 21 32 22 33 -0.019200546 -2061.460024527331 -8.82601 7.34450 -1.48151 -4.88389 6.08723 1.20334 5.54285 -4.32939 1.21346 2.26173 5.74885