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 2407.2296618893 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 6.507e-06 Time for diagonalization 0.293 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.214 sec Total time needed 0.510 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! ( 0.3s) GEPOL surface points 1273 GEPOL Volume 2496.9138 GEPOL Surface-area 1179.7525 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.4s -2061.43106622 2407.22966189 -4468.66072811 -7626.52134566 3157.86061754 -0.03683594 -4117.31601278 2055.88494656 2.00269768 94.000095489082 94.000095489082 188.000190978163 -143.926563727022 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 -2765.4518 -2765.4340 -675.4167 -675.2306 -675.2156 -675.2079 -524.9013 -394.9381 -393.1862 -392.3404 -286.0225 -284.5295 -281.7753 -281.7141 -281.5375 -281.4325 -281.0681 -280.8657 -280.5324 -280.4489 -280.3054 -280.1889 -280.1497 -260.7524 -260.7373 -199.5873 -199.5726 -199.3573 -199.3488 -199.3424 -199.3324 -38.6038 -37.8433 -36.5326 -36.3123 -33.1529 -33.0294 -28.3506 -28.1306 -27.2722 -26.5834 -25.9824 -25.4343 -24.4449 -23.6786 -23.1742 -22.5827 -21.3578 -20.6945 -20.2742 -20.0305 -19.4650 -19.3576 -19.1893 -19.0469 -18.5002 -18.0463 -17.9722 -17.6030 -17.0243 -16.5794 -16.5378 -15.9144 -15.8605 -15.5680 -15.5055 -15.1850 -15.0922 -15.0306 -14.7188 -14.6581 -14.5842 -14.3195 -14.3064 -14.1838 -14.1122 -13.9796 -13.8319 -13.3168 -12.8927 -12.7750 -12.7219 -12.3037 -12.0650 -11.8997 -11.5733 -11.4716 -11.4209 -11.1815 -10.6730 -10.6487 -9.8977 -9.4891 -9.0654 1.0986 1.1982 2.1885 2.5728 3.3518 3.5522 3.8176 3.9265 4.0726 4.1928 4.3523 4.5266 4.7668 4.8968 5.0560 5.0973 5.2565 5.2978 5.5369 5.5854 5.9652 6.1748 6.3324 6.3396 6.6142 6.8383 7.0403 7.2910 7.4602 7.5223 7.7000 7.8475 7.9068 7.9959 8.1700 8.2979 8.4939 8.5685 8.6537 8.7370 8.9168 9.0883 9.2708 9.3465 9.4088 9.5750 9.6523 9.8872 9.9797 10.1308 10.3429 10.5145 10.5401 10.7472 10.8558 10.9673 11.0210 11.1113 11.2708 11.4984 11.5760 11.6040 11.9606 12.0405 12.1055 12.1145 12.2486 12.4262 12.5430 12.5686 12.7976 12.9086 13.0898 13.2432 13.4332 13.6750 13.7471 13.8129 13.9096 14.0528 14.1623 14.2991 14.3761 14.4607 14.6600 14.7849 14.8910 14.9878 15.0684 15.2057 15.3290 15.4116 15.5882 15.7520 15.9386 15.9691 16.3918 16.4298 16.6386 16.6794 16.7452 16.9743 17.1284 17.2015 17.3935 17.5592 17.8504 18.0055 18.1476 18.2759 18.4270 18.5739 18.8264 18.8969 19.1268 19.3801 19.4605 19.5765 19.8586 20.2035 20.2979 20.5256 20.6554 20.7521 21.0652 21.3926 21.5915 21.6467 21.7582 21.8959 22.1357 22.1663 22.2612 22.5168 22.8230 22.8475 22.9541 23.2230 23.3748 23.5661 23.5744 23.7695 23.9000 24.2989 24.4181 24.6142 24.7583 24.9489 25.0086 25.1125 25.4180 25.5736 25.6214 26.0481 26.1842 26.4598 26.7664 26.9815 27.1386 27.2385 27.3486 27.5437 27.7166 28.0036 28.1059 28.3298 28.5982 28.8354 28.9698 29.1545 29.2146 29.4596 29.6545 29.8006 29.8689 29.9871 30.3573 30.5877 30.7247 30.8551 31.0647 31.1709 31.4156 31.6104 31.9508 32.0113 32.1868 32.4595 32.8054 32.9930 33.2182 33.3814 33.5727 33.8662 34.0711 34.2903 34.7600 34.8261 35.2246 35.2667 35.4932 35.6889 36.0203 36.1123 36.5301 36.6558 36.7754 37.1241 37.2283 37.4520 37.5764 37.7856 38.0754 38.1944 38.1996 38.3833 38.4783 39.1208 39.2430 39.3599 39.4297 39.6391 39.8442 40.2794 40.4483 40.5983 40.7198 40.9737 41.3495 41.5563 41.6632 41.9854 42.3058 42.5438 42.5962 42.7115 42.9315 43.2771 43.5135 43.6827 43.7936 43.9400 44.0788 44.3281 44.5385 44.7711 44.8885 45.1595 45.5733 45.6723 45.8538 46.1527 46.4446 46.6212 46.7318 47.0794 47.1442 47.4385 47.6104 47.8245 48.0041 48.3536 48.7086 48.7756 48.9943 49.4865 49.6149 50.0867 50.2347 50.4814 50.6942 50.9750 51.1883 51.4063 51.4644 51.6057 51.9380 52.0142 52.0744 52.3400 52.4595 52.6254 52.7668 53.1664 53.2733 53.6510 54.0046 54.0334 54.3047 54.4301 54.5632 54.8347 54.9831 55.5324 55.5606 55.7537 55.9508 56.3276 56.5294 56.6697 57.0765 57.3153 57.5351 57.7486 57.7800 57.8022 58.3949 58.5336 58.6699 58.9566 59.2356 59.3672 59.6142 59.7291 59.9544 60.0172 60.2016 60.3365 60.7090 60.9741 61.2474 61.3768 61.5113 61.6865 62.1479 62.7166 62.8363 62.9412 63.5334 63.7250 64.1278 64.2399 64.5668 64.7434 64.9019 65.2308 65.3550 65.4595 65.6909 65.7663 65.8333 66.0205 66.3358 66.4381 66.6786 66.7373 67.0075 67.2585 67.4867 67.7708 67.8986 68.0488 68.4046 68.6986 69.2855 69.5198 69.5875 69.8950 70.2066 70.4712 70.6689 71.2324 71.4768 71.6427 71.9155 72.5197 73.0306 73.2591 73.8611 74.1073 74.1290 74.6809 74.8357 75.0519 75.2304 75.6226 75.7963 76.4076 76.6152 76.7848 77.4366 77.9117 78.0040 78.2329 78.3271 78.7667 78.8860 79.2790 79.3877 79.6789 79.8372 79.9971 80.2391 80.3786 80.5566 80.9189 80.9749 81.2098 81.4699 81.5685 81.6914 82.0000 82.2211 82.3106 82.4774 82.6021 82.7541 83.0603 83.1718 83.6108 83.7168 83.8152 83.8566 84.1403 84.2776 84.3425 84.4952 84.8395 84.9148 85.0977 85.4021 85.5783 85.8757 85.9645 86.2425 86.2936 86.6076 86.6875 87.0982 87.1113 87.2650 87.6458 87.9139 88.0107 88.0513 88.3723 88.5501 88.7548 88.9158 89.0506 89.1399 89.3006 89.4142 89.5798 89.8756 89.9255 90.1405 90.2181 90.3913 90.5027 90.8712 90.9660 91.4143 91.4397 91.5800 91.8293 92.0805 92.3288 92.4323 92.6031 92.8239 93.2259 93.3363 93.7846 93.9907 94.1206 94.2139 94.4856 94.5874 94.9330 95.1409 95.5275 95.6103 95.7089 95.8799 96.1671 96.4657 96.5738 96.7279 96.8720 97.0816 97.4786 97.5819 97.9683 98.2367 98.5019 98.6589 98.9282 99.1807 99.3827 99.4768 99.6796 99.9978 100.0401 100.4083 100.7480 101.0013 101.2183 101.4589 101.6145 101.9675 102.0236 102.1142 102.4177 102.7229 102.9967 103.3891 103.7194 103.8710 104.0375 104.3248 104.4004 104.7696 104.9093 105.1697 105.5591 105.7167 105.8493 106.0268 106.2675 106.2743 106.5231 106.8102 107.0255 107.1749 107.3840 107.7525 108.0155 108.1208 108.2564 108.4856 108.7579 108.9613 109.1105 109.1849 109.4739 109.7243 110.1123 110.4307 110.5702 110.7438 110.9395 111.3442 111.4055 111.8318 111.9996 112.1435 112.4679 112.5081 112.8245 112.9108 113.2305 113.2420 113.5142 113.7252 114.0663 114.2932 114.6215 114.7996 114.9590 115.3269 115.5566 115.8872 116.3347 116.4119 116.5393 116.7346 117.0147 117.1160 117.7384 117.7586 117.9865 118.3371 118.5246 118.9228 119.4482 119.5286 119.7234 120.2667 120.4648 120.6296 120.8085 121.1179 121.6621 121.9221 122.2875 122.5666 122.6074 123.4616 123.5170 124.3798 124.4295 124.5311 125.3319 126.1141 126.3071 127.0309 127.5439 127.7477 128.3130 128.8010 129.1335 129.5175 129.7284 129.9754 130.6540 130.9624 131.4717 131.7313 132.0818 132.1508 132.4087 132.6549 133.2419 133.3089 133.4929 133.7965 134.0775 134.2617 134.4520 134.7324 135.2042 135.5039 135.8063 136.1201 136.2315 136.5926 136.7722 137.0682 137.0880 137.3602 137.9136 138.4571 138.8227 139.2057 139.3690 139.5913 140.5170 140.8313 141.5545 141.8251 142.2798 142.6860 143.1096 143.3250 143.4404 143.7627 143.9594 144.3358 145.3154 145.6910 145.8156 146.3127 146.5753 146.7644 147.1868 147.6095 147.7149 148.3508 148.6852 148.9547 149.5612 150.2538 150.3985 150.9530 151.2787 151.5760 151.9959 152.2730 152.5744 153.1342 153.2836 153.5700 154.2388 154.7354 154.9923 155.5133 156.0454 156.5409 156.5775 157.2725 158.2791 158.5428 158.8566 159.6877 159.8297 160.1542 160.9144 161.5200 161.6202 161.8853 163.8135 165.4252 167.2568 168.3415 171.1009 172.4182 174.0419 174.9334 175.3874 176.2367 183.0638 184.9894 186.0650 188.6906 188.8008 188.8813 189.0265 189.0466 189.2098 189.2580 189.5018 189.5871 189.9704 190.3768 191.1463 191.9948 193.1900 193.4393 194.2397 194.4504 195.6531 195.8398 196.5673 199.3565 200.3995 201.1503 201.6249 202.2401 202.7402 203.3837 204.3269 205.4845 206.5998 208.1187 209.1055 221.4637 222.8439 223.0029 223.3151 224.4563 224.7531 227.3007 228.1667 228.4514 229.0355 229.2318 229.7592 230.6363 231.1253 231.9934 232.9550 234.0791 235.0750 238.6285 240.6771 243.0900 243.7627 245.2779 245.8770 246.4146 246.8059 247.5135 247.7503 249.3027 249.6043 294.7209 296.7087 297.2904 300.2129 312.3615 313.7702 613.7685 623.1742 625.1961 629.0463 631.8481 633.9635 635.5603 638.0184 639.2399 640.7898 643.3922 649.8664 651.8741 712.9092 717.2940 877.7629 883.3138 901.9898 1210.9524 1557.6438 1558.6409 1562.9349 1564.4510 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 -0.082214 -0.086746 -0.197578 -0.197459 -0.200867 -0.201257 -0.314927 0.114413 -0.343162 -0.403753 0.043216 -0.108828 -0.037333 -0.027413 0.032868 -0.150101 0.467345 -0.111080 -0.175545 0.042745 0.100282 0.287432 0.054896 0.089496 0.127064 0.139703 0.121114 0.136447 0.145238 0.124911 0.147647 0.176892 0.126294 0.160259 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 17.0822 17.0867 9.1976 9.1975 9.2009 9.2013 8.3149 6.8856 7.3432 7.4038 5.9568 6.1088 6.0373 6.0274 5.9671 6.1501 5.5327 6.1111 6.1755 5.9573 5.8997 5.7126 5.9451 0.9105 0.8729 0.8603 0.8789 0.8636 0.8548 0.8751 0.8524 0.8231 0.8737 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 -0.0822 -0.0867 -0.1976 -0.1975 -0.2009 -0.2013 -0.3149 0.1144 -0.3432 -0.4038 0.0432 -0.1088 -0.0373 -0.0274 0.0329 -0.1501 0.4673 -0.1111 -0.1755 0.0427 0.1003 0.2874 0.0549 0.0895 0.1271 0.1397 0.1211 0.1364 0.1452 0.1249 0.1476 0.1769 0.1263 0.1603 1.2416 1.2164 1.1054 1.0983 1.0842 1.0827 2.0626 3.3595 2.8753 3.0130 3.7276 3.9042 3.9272 3.3851 3.9015 3.9722 4.2677 4.0446 4.0561 4.0761 3.8523 4.1460 4.0594 1.0650 1.0136 0.9976 0.9971 1.0018 1.0004 1.0206 1.0045 0.9922 0.9830 0.9964 1.2416 1.2164 1.1054 1.0983 1.0842 1.0827 2.0626 3.3595 2.8753 3.0130 3.7276 3.9042 3.9272 3.3851 3.9015 3.9722 4.2677 4.0446 4.0561 4.0761 3.8523 4.1460 4.0594 1.0650 1.0136 0.9976 0.9971 1.0018 1.0004 1.0206 1.0045 0.9922 0.9830 0.9964 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0576 1.0036 1.0577 1.0533 1.0673 1.0749 0.8687 1.1575 1.0625 0.8593 1.3645 1.6420 1.5723 1.3775 0.9231 0.9560 0.8356 1.0377 0.9973 0.9971 0.9682 1.0215 1.2336 1.3308 1.4231 1.4902 0.9798 0.9472 1.3911 0.9664 1.3717 0.9793 0.9605 0.9845 0.9653 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 -0.020358234 -2061.451424458705 -11.41172 11.91801 0.50629 -14.37120 14.57528 0.20408 13.64176 -10.81220 2.82956 2.88174 7.32479