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 34 35 36 37 Cl F F F O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1 2 2 2 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;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 1294 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 934 ENuc 2217.2946839266 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 5.080e-06 Time for diagonalization 0.332 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.226 sec Total time needed 0.561 sec 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;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 8 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1579.95357315 2217.29468393 -3797.24825707 -6576.65532724 2779.40707017 -3154.91182698 1574.95825384 2.00317172 89.000118269369 89.000118269369 178.000236538737 -123.757469745954 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.3737 -675.4464 -675.4065 -675.3070 -524.2563 -394.6668 -393.0178 -392.2131 -286.6629 -283.0986 -282.1221 -281.6068 -281.6040 -281.3805 -281.3347 -280.8144 -280.6821 -280.5378 -280.4427 -280.3134 -280.2214 -279.8316 -279.4003 -260.6714 -199.5086 -199.2735 -199.2687 -39.2523 -36.7378 -36.6519 -32.6289 -31.8499 -29.8241 -28.1183 -27.5821 -26.3533 -25.2260 -24.8917 -24.2245 -23.8812 -23.2457 -22.5491 -21.9121 -21.0160 -20.6537 -20.1280 -19.5772 -19.3858 -19.2300 -19.1396 -18.9369 -18.5108 -17.7047 -17.2990 -17.1248 -16.9403 -16.4801 -16.0203 -15.9045 -15.8397 -15.6589 -15.3669 -15.2760 -15.0448 -14.9285 -14.7769 -14.5315 -14.4516 -14.3300 -14.1192 -14.0932 -14.0848 -14.0270 -13.3251 -13.2414 -12.9530 -12.5762 -12.5161 -12.2342 -12.0609 -11.8156 -11.3144 -11.0897 -10.5163 -10.3202 -10.2538 -10.0398 -9.1462 -8.5791 0.5697 0.8961 1.3034 2.5966 2.9153 3.1958 3.2982 3.4708 3.6928 3.9018 3.9532 4.3282 4.3720 4.4069 4.5906 4.7393 4.8130 5.0267 5.1072 5.2145 5.3341 5.5622 5.7034 5.7982 6.0010 6.1745 6.1937 6.3905 6.5164 6.8141 6.8911 7.1637 7.2120 7.4610 7.4978 7.6411 7.7453 7.7826 8.0797 8.2672 8.3359 8.4279 8.4877 8.6712 8.7005 8.8230 8.9604 9.0321 9.2376 9.3587 9.5507 9.6344 9.8131 9.9497 10.0969 10.3934 10.4052 10.5144 10.7793 10.8375 11.0144 11.1881 11.3253 11.4975 11.6574 11.7936 11.8387 11.9420 12.0360 12.2077 12.3460 12.4289 12.5174 12.5883 12.6913 12.8599 13.0097 13.1258 13.2378 13.4227 13.4828 13.5436 13.6460 13.8133 13.8796 13.9348 14.1390 14.2463 14.3539 14.4310 14.4392 14.6232 14.6969 14.8552 14.9562 15.1093 15.1756 15.2915 15.4287 15.5780 15.6829 15.8906 16.0345 16.0483 16.2243 16.3681 16.4014 16.6297 16.8212 16.8951 17.1036 17.2150 17.4249 17.5812 17.8844 17.9249 18.1075 18.2632 18.3970 18.5487 18.7032 18.9498 19.1787 19.3441 19.4103 19.5737 19.7106 20.0923 20.2193 20.3635 20.7121 20.7957 20.9126 21.1428 21.2508 21.3446 21.4158 21.5266 21.8031 21.9184 21.9917 22.2437 22.2583 22.4188 22.5490 22.7512 22.8506 22.9874 23.1676 23.3614 23.5300 23.6066 23.8993 24.1122 24.3537 24.4014 24.4816 24.7857 24.9405 25.3234 25.5689 25.7228 25.8712 26.0015 26.4384 26.5110 26.5966 26.9818 27.0410 27.1811 27.3891 27.5270 27.7507 27.8933 27.9547 28.1408 28.2819 28.5261 28.7705 28.8445 28.9156 29.2018 29.4058 29.5999 29.7207 29.9557 30.0500 30.0693 30.2038 30.3716 30.6911 30.8875 31.0352 31.1951 31.2804 31.3600 31.6088 31.6845 31.7888 32.0091 32.0799 32.1942 32.5114 32.7515 32.9921 33.1047 33.2301 33.3966 33.6483 34.0935 34.2665 34.4378 34.6471 34.7237 34.9099 35.2752 35.4026 35.6442 35.7179 35.8668 36.1070 36.2393 36.3699 36.6074 36.7401 36.8308 37.1963 37.3239 37.6281 37.6849 37.9490 38.2390 38.2972 38.4802 38.6988 39.0299 39.2680 39.5395 39.5777 39.7876 39.8086 39.9285 40.2945 40.4223 40.5209 40.6685 40.8958 41.1437 41.2949 41.4453 41.8164 42.0501 42.1222 42.2869 42.4187 42.6243 42.7384 43.0436 43.1482 43.2735 43.4666 43.4778 43.7911 43.9526 44.0882 44.3312 44.4516 44.7096 44.8331 44.9436 45.1266 45.3323 45.6351 45.8731 46.2911 46.3427 46.5217 46.8105 46.9297 47.0665 47.1563 47.5052 47.6135 47.8323 48.0335 48.2241 48.2982 48.6667 48.6936 48.9039 49.0327 49.3632 49.6983 49.8114 49.9656 50.3506 50.6132 50.8748 51.3623 51.4283 51.5290 51.6228 51.9642 52.1601 52.2801 52.5136 52.9807 53.0706 53.5319 53.8258 54.1989 54.4126 54.4689 54.8329 55.2584 55.3466 55.5428 55.8695 55.9880 56.2227 56.3566 56.8664 57.1243 57.4055 57.8099 57.9075 58.1429 58.4820 58.5362 58.9632 58.9706 59.4683 59.5998 59.7295 59.9091 60.2240 60.4962 60.6505 61.0203 61.0213 61.3641 61.5327 61.7161 61.9746 62.4207 62.5606 62.7529 63.0156 63.1373 63.4208 63.7805 64.0428 64.1208 64.5065 64.6028 64.6611 64.8622 64.9577 65.3000 65.6172 65.9202 66.0724 66.3211 66.6397 66.9223 67.3271 67.4513 67.7759 68.0440 68.4776 68.6605 68.6994 69.3880 69.7413 69.8362 69.9936 70.0466 70.6656 70.8375 71.0590 71.4559 71.9482 72.2440 72.4890 72.7133 72.9631 73.2630 73.4525 73.5502 73.8602 74.1530 74.3929 74.5311 75.0588 75.2347 75.3572 75.3834 75.6631 75.9109 76.3458 76.5809 76.7312 76.9674 77.0864 77.9799 78.0987 78.3891 78.4885 78.6851 78.8325 79.0330 79.2699 79.4359 79.7090 79.9272 80.1424 80.2677 80.5637 80.7218 80.9145 81.1055 81.3833 81.4138 81.4830 81.5962 81.7166 81.8297 82.0700 82.3260 82.4190 82.6925 82.9116 83.0525 83.0926 83.2534 83.5855 83.7209 83.9113 84.0106 84.1812 84.2927 84.4448 84.6651 84.6947 84.8815 84.9324 85.2464 85.3517 85.4661 85.5360 85.7341 85.9245 85.9948 86.2704 86.4294 86.5359 86.6811 86.7240 86.9993 87.4210 87.4716 87.6508 87.7973 88.0081 88.1925 88.2782 88.3645 88.4606 88.7086 88.8560 88.9456 89.1014 89.2710 89.5878 89.6833 89.9586 90.1119 90.1558 90.2240 90.5498 90.5822 90.6389 90.9652 91.2132 91.3127 91.6419 91.7359 91.7984 91.9155 92.1057 92.1439 92.3186 92.6045 92.6288 93.0068 93.0592 93.3838 93.4830 93.5931 93.9199 94.1468 94.5136 94.7917 94.9962 95.0916 95.4684 95.6201 95.7567 95.9188 95.9866 96.1488 96.2967 96.4520 96.7172 97.0954 97.2686 97.3582 97.4880 97.8006 98.0652 98.3101 98.3998 98.5610 98.8721 99.0045 99.1812 99.4781 99.4998 99.6166 100.0510 100.0565 100.3897 100.5290 100.6325 100.8744 101.3717 101.5615 101.7786 101.9378 102.2512 102.4077 102.5601 102.7757 103.0095 103.1504 103.3610 103.6404 103.7832 103.9961 104.1271 104.3510 104.6248 104.8198 104.9942 105.1701 105.1936 105.4359 105.6294 105.7521 105.9692 106.3160 106.4511 106.4661 106.7171 106.9254 107.2473 107.3719 107.7567 108.0010 108.0939 108.1687 108.5025 108.6607 108.7207 109.0156 109.4305 109.6510 109.8582 109.9474 110.0724 110.3028 110.5688 110.7027 110.7355 110.9227 111.2512 111.4099 111.4776 111.7003 111.9220 112.0886 112.5109 112.6868 112.9124 113.0104 113.2961 113.4222 113.6037 113.7605 114.0439 114.3334 114.4437 114.6508 114.7809 115.0543 115.1317 115.2541 115.5580 115.8372 115.8886 116.1136 116.2855 116.7143 117.0965 117.2496 117.4560 117.8468 117.9690 118.2043 118.3618 118.4954 118.7285 118.9547 119.1551 119.4580 119.8853 120.3034 120.4090 120.6396 120.7866 120.8830 121.0276 121.1232 121.4780 121.6522 121.8788 122.1817 122.2055 122.4870 122.8575 122.8876 123.1824 123.4798 123.7495 124.0035 124.7740 124.8806 125.2147 126.2762 126.4171 126.6818 126.9467 127.0917 127.4553 127.7767 128.2084 128.4223 128.9188 129.4808 129.9239 130.1714 130.5790 130.9815 131.1624 131.4369 131.6199 131.9360 132.1707 132.3202 132.5085 133.0614 133.6270 133.8605 134.0932 134.1519 134.4350 134.7620 135.0559 135.2386 135.5097 135.7506 135.9572 136.0623 136.5192 137.1322 137.4128 137.5982 137.8505 137.9733 138.5045 138.7752 138.9738 139.2712 139.6643 140.3492 140.6409 141.2315 141.5088 141.6445 141.9801 142.2425 142.7082 142.8709 143.5477 143.8101 143.9978 144.3179 144.6749 145.0343 145.7913 146.0140 146.4203 146.6681 146.8867 146.9499 147.0370 147.7911 148.0427 148.1571 148.3030 148.7362 149.0905 149.3363 149.3648 149.9126 149.9559 150.4616 150.5856 151.1421 151.2216 151.6238 151.8656 152.0815 152.3316 152.4367 153.0101 153.3314 153.7533 153.9544 154.3553 154.5847 155.1601 155.5299 155.7293 156.1882 156.6396 156.8237 157.3164 157.6230 157.7275 158.6074 158.7968 158.9597 159.1605 159.8426 160.9369 162.1985 162.5799 163.2064 165.3519 166.1527 167.2562 168.2178 169.2205 170.1583 171.2423 171.9029 173.2902 175.5093 176.7630 177.1558 178.6519 187.6234 188.2516 188.5820 188.7228 188.9025 189.0828 189.2898 189.4775 189.5215 189.7494 189.8217 191.5352 192.5227 192.7902 193.6486 194.7176 195.0702 195.7853 196.8472 203.0218 203.3831 204.6469 205.1544 206.3461 206.6112 209.3135 210.2922 221.6098 222.9832 223.8975 227.3665 228.3750 229.0844 229.3637 229.8630 233.1484 233.9884 236.0084 238.9654 241.0287 241.7518 244.8367 246.4182 247.7219 248.6686 250.9392 252.1933 295.0149 297.4765 312.7755 617.3142 626.1448 626.7338 629.2411 633.4643 635.3218 636.4520 637.3011 639.3998 640.4885 642.2890 645.6300 646.8807 647.0516 653.2009 714.5791 883.6734 897.2638 906.5167 1213.5304 1559.3850 1561.0057 1567.9436 -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 34 35 36 37 Cl F F F O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.077260 -0.183179 -0.171999 -0.161706 -0.303144 -0.038447 -0.320398 -0.294052 0.252096 -0.031134 -0.005360 0.230307 -0.132971 -0.184987 -0.166365 -0.135815 -0.120709 -0.247456 0.064307 0.561784 -0.148702 0.117759 -0.085884 0.110827 0.103975 0.079231 0.089467 0.075682 0.074825 0.114206 0.125112 0.141739 0.076681 0.086999 0.093407 0.152974 0.126171 0.132020 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 Cl F F F O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 17.0773 9.1832 9.1720 9.1617 8.3031 7.0384 7.3204 7.2941 5.7479 6.0311 6.0054 5.7697 6.1330 6.1850 6.1664 6.1358 6.1207 6.2475 5.9357 5.4382 6.1487 5.8822 6.0859 0.8892 0.8960 0.9208 0.9105 0.9243 0.9252 0.8858 0.8749 0.8583 0.9233 0.9130 0.9066 0.8470 0.8738 0.8680 17.0000 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 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 -0.0773 -0.1832 -0.1720 -0.1617 -0.3031 -0.0384 -0.3204 -0.2941 0.2521 -0.0311 -0.0054 0.2303 -0.1330 -0.1850 -0.1664 -0.1358 -0.1207 -0.2475 0.0643 0.5618 -0.1487 0.1178 -0.0859 0.1108 0.1040 0.0792 0.0895 0.0757 0.0748 0.1142 0.1251 0.1417 0.0767 0.0870 0.0934 0.1530 0.1262 0.1320 1.2273 1.1046 1.1337 1.1437 1.9743 3.3376 3.0355 3.1340 3.8759 3.9906 3.9076 3.8552 3.9466 3.8421 3.9986 3.9453 3.8973 3.9118 4.0241 4.4139 3.9994 3.8287 4.0568 0.9903 0.9858 0.9906 0.9996 1.0080 1.0142 1.0139 1.0282 1.0044 1.0077 1.0101 1.0071 1.0158 1.0101 1.0068 1.2273 1.1046 1.1337 1.1437 1.9743 3.3376 3.0355 3.1340 3.8759 3.9906 3.9076 3.8552 3.9466 3.8421 3.9986 3.9453 3.8973 3.9118 4.0241 4.4139 3.9994 3.8287 4.0568 0.9903 0.9858 0.9906 0.9996 1.0080 1.0142 1.0139 1.0282 1.0044 1.0077 1.0101 1.0071 1.0158 1.0101 1.0068 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0074 1.0866 1.1438 1.1502 1.0163 0.9299 1.0739 1.1089 1.1594 1.8294 1.0298 1.7483 1.3030 0.9287 0.9621 0.9868 0.9842 0.9725 0.9851 1.3286 1.3654 0.9458 1.0005 0.9990 1.3751 1.0132 1.4437 0.9923 1.3946 0.9663 1.6887 0.9533 0.9908 0.9853 0.9964 0.9619 1.3631 0.9854 0.9901 0 21 1 19 2 19 3 19 4 9 4 10 5 8 5 16 5 18 6 8 6 11 7 18 7 22 8 9 9 23 9 24 10 12 10 25 10 26 11 13 11 14 12 17 12 27 12 28 13 15 13 19 14 20 14 29 15 21 15 30 16 22 16 31 17 32 17 33 17 34 18 35 20 21 20 36 22 37 -0.021420796 -1579.974993943340 20.99520 -20.28407 0.71113 22.65933 -20.95478 1.70455 3.84934 -2.99623 0.85311 2.03445 5.17117