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 2346.9991758768 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 7.394e-06 Time for diagonalization 0.298 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.177 sec Total time needed 0.478 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 "WATER" 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 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 1.5200 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! ( 0.4s) GEPOL surface points 1407 GEPOL Volume 2550.0128 GEPOL Surface-area 1242.9477 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.7s -2061.43313273 2346.99917588 -4408.43230861 -7505.38390653 3096.95159792 -0.02858822 -4117.32205243 2055.88891970 2.00269675 94.000047608348 94.000047608348 188.000095216695 -143.924745157744 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 -2765.5273 -2765.4509 -675.3173 -675.2925 -675.2166 -675.2079 -524.8941 -395.0045 -393.2455 -392.3893 -286.0064 -284.5379 -281.8021 -281.7116 -281.5468 -281.4945 -281.0228 -280.9252 -280.5909 -280.5108 -280.3228 -280.1836 -280.1392 -260.8290 -260.7517 -199.6631 -199.5867 -199.4348 -199.4249 -199.3564 -199.3481 -38.5367 -37.8808 -36.5610 -36.2545 -33.2323 -33.0921 -28.3638 -28.1954 -27.3032 -26.6154 -26.0290 -25.4587 -24.4359 -23.6848 -23.1129 -22.8014 -21.2521 -20.5884 -20.3517 -20.1025 -19.3723 -19.2999 -19.1576 -19.1485 -18.6314 -18.0887 -18.0449 -17.5528 -17.2499 -16.5218 -16.3245 -15.8619 -15.8278 -15.7523 -15.5938 -15.4091 -15.1072 -15.0927 -14.8676 -14.6296 -14.4947 -14.2973 -14.2162 -14.1210 -14.0770 -14.0372 -13.6712 -13.3100 -13.0909 -12.8553 -12.5079 -12.3737 -12.2015 -11.8883 -11.6848 -11.5432 -11.3857 -11.2309 -10.7378 -10.6979 -9.9327 -9.5509 -9.1041 1.1685 1.1881 2.1400 2.5344 3.2911 3.5187 3.7269 3.8117 4.0205 4.4519 4.5671 4.6565 4.6970 4.9256 5.0032 5.1781 5.2027 5.3292 5.5240 5.5901 5.8324 5.9756 6.0863 6.1285 6.4535 6.6311 6.9931 7.0820 7.2463 7.4160 7.6811 7.8748 7.8936 7.9954 8.1825 8.3855 8.5263 8.5861 8.6553 8.7271 8.9986 9.1063 9.2339 9.3367 9.4208 9.4673 9.6208 9.8902 9.9823 10.2654 10.2959 10.3954 10.5801 10.6941 10.7806 10.8386 11.0155 11.0596 11.2290 11.3024 11.5293 11.6580 11.8437 11.9897 12.0398 12.1300 12.2349 12.2848 12.5257 12.6548 12.7892 12.9429 13.0692 13.2126 13.3594 13.4061 13.5920 13.7545 13.8555 14.0036 14.0580 14.1667 14.2956 14.4843 14.5368 14.6057 14.6462 14.8354 14.9869 15.1339 15.3327 15.4891 15.6298 15.7708 15.9110 16.0488 16.1490 16.2214 16.2486 16.4205 16.5283 16.8363 16.9777 17.0169 17.2761 17.6441 17.8511 17.9522 18.0448 18.1895 18.3283 18.4054 18.5100 18.8407 18.9939 19.0706 19.2701 19.4589 19.5681 19.9412 20.2434 20.3431 20.5412 20.7745 20.9692 21.2487 21.3697 21.6283 21.7046 21.8962 21.9203 22.2163 22.2823 22.3317 22.5644 22.5952 22.6996 22.9896 23.1544 23.2963 23.4439 23.5640 23.7654 23.8888 24.2720 24.3601 24.4602 24.7433 24.8084 25.0232 25.2696 25.3459 25.4317 25.7756 25.8580 25.9826 26.3185 26.5444 26.6515 27.0496 27.2812 27.4862 27.6406 27.8312 27.9304 28.2492 28.4099 28.7220 28.7920 29.0300 29.0842 29.1370 29.3292 29.4968 29.7370 30.0230 30.2105 30.3274 30.4718 30.5700 30.6894 31.1257 31.2251 31.3725 31.5229 31.9229 32.0911 32.3040 32.5597 32.8963 33.1789 33.3295 33.4070 33.6913 33.7349 34.1205 34.4526 34.7263 34.8906 35.1323 35.2948 35.3900 35.5911 35.8617 36.3425 36.5308 36.6421 36.8845 37.1936 37.3675 37.6748 37.8393 37.9298 37.9990 38.2458 38.4792 38.5979 38.8017 38.8890 39.2151 39.3004 39.5138 39.5454 40.0170 40.0945 40.3968 40.9123 41.0707 41.1136 41.2339 41.4120 41.6244 41.9503 42.0360 42.3256 42.5060 42.6265 42.8400 42.9886 43.3199 43.5275 43.7023 43.9077 44.0635 44.2500 44.4967 44.8391 44.9405 45.2910 45.4849 45.7949 46.0265 46.1660 46.3189 46.4428 46.6696 47.1214 47.3223 47.4725 47.6735 47.8607 48.1359 48.2856 48.3664 48.7275 49.0421 49.2867 49.5957 49.8974 50.2659 50.5257 50.8817 50.9443 51.0690 51.1932 51.4890 51.7671 51.8776 51.9859 52.1252 52.4281 52.5439 52.6425 52.7198 52.9387 53.0990 53.6393 53.8226 54.1834 54.2121 54.4773 54.7880 54.9355 54.9750 55.4584 55.7616 55.9443 56.1289 56.3706 56.6812 56.9672 57.4291 57.5573 57.8259 57.9399 58.2726 58.3723 58.4915 58.6048 58.9816 59.2748 59.4011 59.4610 59.5498 59.7334 59.9403 60.1742 60.6998 60.8399 61.1928 61.2934 61.4339 61.8454 62.3058 62.3776 62.4792 62.7228 62.8619 63.0929 63.4847 63.6945 63.8896 64.1200 64.2018 64.6434 64.7327 64.9131 65.0678 65.2155 65.3190 65.6152 65.7546 65.9267 66.0248 66.1773 66.2775 66.6835 66.8564 66.8895 67.1556 67.3468 67.5953 67.8930 68.4310 68.9066 69.1407 69.3115 69.6679 70.1156 70.1923 70.2926 71.0006 71.0596 71.4606 71.6894 71.8847 72.5050 72.5801 73.4503 73.6879 74.0642 74.2579 74.3397 74.9128 75.0585 75.5891 75.7791 76.2321 76.4773 76.8116 76.8671 77.3969 77.7604 77.9931 78.1900 78.3846 78.5438 79.0080 79.2182 79.6700 79.7156 79.9997 80.2609 80.5138 80.6855 80.9118 81.1643 81.2371 81.3462 81.4496 81.6062 81.8951 82.0716 82.1731 82.3924 82.4930 82.6344 82.7596 83.0035 83.3758 83.6418 83.7735 83.8915 83.9768 84.0920 84.4014 84.4701 84.6918 84.8093 84.8794 85.1745 85.5699 85.7097 85.8127 86.2230 86.4065 86.6099 86.6441 86.9483 87.0947 87.2137 87.3696 87.7212 87.9857 88.0433 88.3273 88.3888 88.4311 88.6191 88.8801 89.1227 89.3076 89.3355 89.4500 89.5686 89.7745 89.9417 90.1989 90.2813 90.3009 90.6824 90.7422 90.8667 91.0890 91.2317 91.3577 91.6924 91.9666 92.3843 92.5435 92.8215 93.1494 93.2317 93.5551 93.6849 94.0056 94.1649 94.2595 94.3839 94.6538 94.9125 95.1979 95.3962 95.5507 95.6922 96.0776 96.3736 96.4644 96.6090 96.8345 97.2003 97.4277 97.5606 97.8134 98.2266 98.3421 98.4700 98.7187 99.0912 99.4060 99.6911 99.8208 99.9341 100.0454 100.3029 100.5329 100.8814 101.1983 101.3965 101.5422 101.8332 102.0062 102.4080 102.4778 102.6946 103.0065 103.2608 103.5550 103.6858 103.8454 104.0270 104.1797 104.4523 104.7644 104.8780 104.9500 105.1428 105.6564 105.9961 106.2227 106.4157 106.6442 106.6621 106.7884 107.0274 107.0804 107.5310 107.6118 107.7517 107.8838 108.1267 108.3504 108.6278 108.6845 109.0687 109.3315 109.6334 109.8825 110.3188 110.4992 110.8782 111.0846 111.2536 111.5030 111.6532 111.8601 112.2617 112.3870 112.6635 112.7635 113.0006 113.2837 113.5837 113.7245 113.9353 114.1821 114.3060 114.4495 114.6737 115.1329 115.4050 115.4712 115.7800 116.0966 116.3846 116.5570 116.9041 117.1094 117.5060 117.6441 117.9072 118.0768 118.5450 118.6294 118.9329 119.3829 119.4877 119.6241 120.0509 120.1786 120.3412 120.8990 121.2191 121.4807 121.7609 121.8935 122.0718 122.7447 122.8258 123.3273 123.7415 124.3482 124.5620 125.3628 126.1848 126.5714 126.8504 127.3733 127.7498 128.0175 128.3476 128.5719 129.2614 129.6375 130.2301 130.5837 130.7156 130.7665 131.1786 131.7498 132.1641 132.2370 132.7367 132.8932 133.5222 133.5936 133.8119 133.8822 134.1379 134.5756 134.7547 135.2930 135.5188 135.7280 135.9565 136.2252 136.5944 136.8399 137.0065 137.4525 137.7780 137.8284 138.4943 138.6195 139.0767 139.5115 139.6513 140.4422 140.9005 141.6104 142.0251 142.2616 142.5658 142.8599 143.0080 143.4431 144.0071 144.0725 144.3810 144.8270 145.1426 145.8123 145.8531 146.5565 146.9278 147.0322 147.2347 148.0025 148.2548 148.4346 149.3287 149.5641 150.2560 150.4562 150.8282 151.3700 151.7053 151.9666 152.5164 152.7497 153.0661 153.2931 153.5611 154.0099 154.4471 154.8745 155.5455 156.0662 156.5807 157.0735 157.5027 157.5328 158.3929 158.7707 159.4295 159.6022 160.2925 160.3208 161.0639 162.0847 162.6354 164.8937 166.9728 167.2428 168.0711 171.4001 172.5187 173.6626 174.4287 175.7332 176.0823 183.1194 186.0279 186.8704 188.5511 188.8010 188.8272 189.0055 189.0316 189.0755 189.2818 189.4459 189.6329 189.7949 190.4677 191.5376 191.9862 193.0047 193.6081 194.1855 194.9528 195.1076 195.9098 196.6186 199.1598 199.6328 201.0398 202.5974 202.8940 203.0661 203.6990 204.7569 205.4995 207.0920 207.9904 208.3815 221.4439 222.3868 222.8343 223.2868 223.7684 224.2889 227.2831 227.8847 228.3252 228.5889 229.0243 229.9210 230.2134 230.8010 230.9360 232.8094 234.3255 234.7161 239.2261 240.1018 242.5576 244.3018 245.3198 245.7915 246.0965 246.1919 247.6130 248.0623 248.7277 249.6213 294.6895 295.1932 297.2684 298.9434 312.2428 313.0645 611.7256 622.7444 625.0412 629.4804 631.9322 633.6564 635.3611 638.4848 639.8369 640.5879 644.6651 649.5483 651.6676 712.7774 715.1434 877.5345 882.9572 902.5906 1212.4145 1555.9511 1560.9955 1561.8485 1564.1309 -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 -0.084235 -0.087251 -0.204925 -0.199400 -0.202815 -0.201697 -0.275629 0.105956 -0.355276 -0.416405 0.137362 -0.162322 -0.068978 0.040783 -0.039218 -0.184873 0.438029 -0.122748 -0.156533 0.063014 0.090059 0.284749 0.071527 0.099893 0.129695 0.149394 0.138435 0.131663 0.136350 0.125551 0.147397 0.168151 0.140190 0.164108 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 17.0842 17.0873 9.2049 9.1994 9.2028 9.2017 8.2756 6.8940 7.3553 7.4164 5.8626 6.1623 6.0690 5.9592 6.0392 6.1849 5.5620 6.1227 6.1565 5.9370 5.9099 5.7153 5.9285 0.9001 0.8703 0.8506 0.8616 0.8683 0.8637 0.8744 0.8526 0.8318 0.8598 0.8359 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 -0.0842 -0.0873 -0.2049 -0.1994 -0.2028 -0.2017 -0.2756 0.1060 -0.3553 -0.4164 0.1374 -0.1623 -0.0690 0.0408 -0.0392 -0.1849 0.4380 -0.1227 -0.1565 0.0630 0.0901 0.2847 0.0715 0.0999 0.1297 0.1494 0.1384 0.1317 0.1363 0.1256 0.1474 0.1682 0.1402 0.1641 1.2414 1.2160 1.0904 1.1020 1.0834 1.0861 2.0853 3.3507 2.8856 3.0261 3.6547 3.9106 3.8726 3.5126 4.0168 3.9805 4.3419 4.0517 4.0407 4.0493 3.8582 4.1237 4.0386 1.0504 1.0057 1.0050 0.9929 1.0158 1.0091 1.0196 1.0046 1.0070 0.9827 0.9943 1.2414 1.2160 1.0904 1.1020 1.0834 1.0861 2.0853 3.3507 2.8856 3.0261 3.6547 3.9106 3.8726 3.5126 4.0168 3.9805 4.3419 4.0517 4.0407 4.0493 3.8582 4.1237 4.0386 1.0504 1.0057 1.0050 0.9929 1.0158 1.0091 1.0196 1.0046 1.0070 0.9827 0.9943 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0824 1.0036 1.0525 1.0708 1.0679 1.0672 0.8633 1.2028 1.0601 0.8622 1.3609 1.6366 1.5765 1.3780 0.8819 0.9356 0.8660 1.0121 1.0089 1.0020 0.9938 0.9715 1.2922 1.3139 1.4375 1.4785 0.9807 0.9526 1.3827 0.9652 1.3781 0.9779 0.9572 0.9802 0.9612 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 -0.018473226 -2061.451605960372 -8.31798 8.88606 0.56808 -14.38437 15.08509 0.70072 5.95599 -5.44172 0.51427 1.03836 2.63931