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 2163.8824596765 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 5.442e-06 Time for diagonalization 0.328 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.231 sec Total time needed 0.563 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1579.95475168 2163.88245968 -3743.83721136 -6469.36347833 2725.52626697 -3154.90702495 1574.95227327 2.00317627 89.000126139027 89.000126139027 178.000252278054 -123.751538208826 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 -2765.5599 -675.5577 -675.5019 -675.4187 -524.3051 -394.5311 -393.0572 -392.0928 -286.7937 -283.0059 -281.9627 -281.8748 -281.7244 -281.4385 -281.2017 -280.9532 -280.7711 -280.6878 -280.6011 -280.5120 -280.1262 -280.0243 -279.6282 -260.8582 -199.6965 -199.4598 -199.4545 -39.3669 -36.8515 -36.7735 -32.4985 -31.6960 -29.9262 -28.2466 -27.6006 -26.4983 -25.1978 -25.1075 -24.2218 -23.8333 -23.3709 -22.6704 -21.8361 -21.1948 -20.8348 -20.2743 -19.6090 -19.4456 -19.3389 -19.2440 -18.8801 -18.4578 -17.8724 -17.3090 -17.0825 -16.7512 -16.3693 -16.0921 -15.9538 -15.8690 -15.5588 -15.4850 -15.4387 -15.2494 -14.8985 -14.8052 -14.7040 -14.6175 -14.3005 -14.2867 -14.2111 -14.0653 -13.9020 -13.5210 -13.4013 -13.1863 -12.9038 -12.6334 -12.3072 -12.2455 -11.8626 -11.4954 -11.2043 -10.4796 -10.3423 -10.1952 -10.0966 -9.0126 -8.9048 0.3639 0.7916 1.0198 2.5583 2.7632 3.0400 3.3076 3.5018 3.5301 3.7752 4.1230 4.3962 4.4865 4.4930 4.6304 4.7431 4.8693 4.8941 5.0675 5.1799 5.4406 5.5246 5.6319 5.7641 5.9790 6.0991 6.2884 6.4309 6.5951 6.7545 6.9501 7.0657 7.1214 7.3083 7.4488 7.5981 7.6713 7.8965 7.9362 8.0459 8.1812 8.2551 8.4520 8.5743 8.6266 8.7814 8.9266 9.0970 9.1298 9.2478 9.3488 9.4853 9.6149 9.6631 9.9244 10.1104 10.1817 10.3723 10.4713 10.6344 10.6953 10.8820 11.0834 11.2727 11.6199 11.7654 11.8685 11.9474 11.9867 12.0617 12.1498 12.2670 12.3952 12.4783 12.7377 12.7744 12.8768 12.9484 13.1257 13.3145 13.3966 13.5111 13.5128 13.7328 13.8140 13.8352 14.0025 14.0747 14.2590 14.3397 14.4281 14.6002 14.6657 14.7628 14.8212 14.9095 14.9629 15.1216 15.2259 15.3887 15.6203 15.6875 15.8277 15.9887 16.1147 16.2251 16.4302 16.5913 16.8539 16.8691 16.9586 17.3112 17.4584 17.4934 17.6725 17.8498 17.8829 18.0398 18.1789 18.3896 18.6172 18.6632 18.9481 19.0613 19.1696 19.4549 19.6300 19.7042 20.0365 20.1364 20.3248 20.4340 20.6619 20.7009 20.9939 21.1178 21.3788 21.5277 21.6900 21.7613 21.8326 22.0016 22.0844 22.2598 22.4378 22.6689 22.8453 22.9538 23.1383 23.2094 23.3485 23.3984 23.5037 23.8931 24.1012 24.3061 24.5159 24.6218 24.6619 24.9866 25.1097 25.2409 25.4657 25.5575 25.6698 25.9354 26.2492 26.5307 26.6692 26.7931 27.1697 27.3463 27.4894 27.5478 27.7532 28.1939 28.2377 28.3667 28.4565 28.6831 28.7888 28.9501 29.0048 29.3079 29.4004 29.4398 29.8522 29.9032 30.0400 30.2126 30.3228 30.4039 30.5545 30.8519 30.9933 31.0683 31.3759 31.5930 31.6409 31.8082 31.8914 32.0190 32.2133 32.4605 32.5555 32.8875 33.1866 33.2746 33.4219 33.7357 33.9680 34.2312 34.3772 34.5800 34.7705 34.8858 34.9410 35.0939 35.3947 35.6368 35.7131 36.0434 36.2617 36.3584 36.6706 36.8113 36.9750 37.1410 37.1782 37.5043 37.6947 37.7233 38.1934 38.3330 38.5821 38.7750 38.9453 39.1582 39.3553 39.4757 39.6280 39.8738 40.0582 40.0930 40.4076 40.6627 40.6911 40.9665 41.0462 41.3720 41.3827 41.5588 41.8729 42.0615 42.2674 42.5219 42.6366 42.8435 43.0071 43.1532 43.2358 43.3368 43.5286 43.8086 43.8895 44.1357 44.2507 44.3835 44.5201 44.7931 44.9627 45.1474 45.6873 45.8821 46.0090 46.2883 46.3784 46.4676 46.6196 46.9086 47.0577 47.2616 47.5351 47.6764 47.8112 47.9003 48.1375 48.4245 48.6394 48.8677 48.9743 49.2436 49.5184 49.6474 49.9133 50.0164 50.2653 50.5353 50.7229 50.9802 51.1268 51.4060 51.5190 51.6422 52.2436 52.3541 52.5041 52.6749 52.8905 53.2417 53.6855 54.1349 54.4047 54.5745 54.9023 55.0923 55.2304 55.5560 55.8532 56.1603 56.2398 56.4383 56.8923 57.1217 57.3708 57.4534 57.5834 57.8561 57.9683 58.3685 58.9670 59.0397 59.1980 59.4379 59.6267 59.6613 60.0257 60.2646 60.3268 60.7053 61.0269 61.2134 61.5629 61.9003 62.2456 62.3889 62.7003 62.8348 62.9209 63.3676 63.8349 63.9297 64.1895 64.3190 64.5215 64.6706 64.8178 64.9178 65.2750 65.4886 65.6502 65.9468 66.0110 66.3679 66.6580 66.8862 67.1926 67.3862 67.7828 68.1897 68.2278 68.5765 68.8275 69.2058 69.4650 69.8061 69.9578 70.0815 70.3618 70.6936 70.9848 71.5062 71.9193 72.2886 72.4200 72.6286 72.9109 73.0410 73.4273 73.7908 73.8504 74.2290 74.3936 74.5515 75.0718 75.1461 75.2458 75.4941 76.0178 76.1837 76.2486 76.6701 76.9873 77.3257 77.7733 77.9384 78.1598 78.2814 78.3924 78.6863 78.8620 79.1046 79.2919 79.4182 79.5604 79.8145 79.9543 80.0343 80.3574 80.7380 80.9749 81.1172 81.2667 81.3797 81.5560 81.6582 81.7558 81.8920 82.0811 82.2463 82.4921 82.5241 82.8445 83.0177 83.1247 83.1622 83.4478 83.6940 83.7775 83.9556 84.0767 84.3065 84.3517 84.4976 84.7594 84.8671 85.0152 85.0961 85.2277 85.3977 85.6042 85.7232 85.8332 86.0051 86.4016 86.5388 86.6621 86.7924 86.8836 86.8971 87.1829 87.4856 87.6700 87.8093 87.9225 88.0591 88.1911 88.3518 88.5185 88.7465 88.9037 89.0078 89.2208 89.2916 89.5988 89.6398 89.8030 89.8812 90.0592 90.1441 90.4554 90.6812 90.7846 90.9586 91.0981 91.1845 91.2825 91.4034 91.5941 91.8773 92.1463 92.1486 92.2961 92.4807 92.7510 92.9108 93.0113 93.3748 93.5802 93.6427 93.7235 94.2588 94.4632 94.5304 94.7428 94.8544 95.1036 95.4160 95.6808 95.7255 95.8703 96.2039 96.3777 96.5090 96.7234 96.8522 97.0561 97.5246 97.6433 97.8138 97.9879 98.1778 98.4760 98.5235 98.8795 98.9883 99.2032 99.3520 99.5143 99.7206 99.8607 100.2055 100.2799 100.4664 101.0167 101.1986 101.3559 101.6021 101.8041 102.0482 102.4229 102.6338 102.8383 102.9857 103.2448 103.3519 103.4086 103.7468 103.9105 104.2620 104.4626 104.6480 104.7949 105.0592 105.0847 105.3052 105.4937 105.6390 105.8585 105.9944 106.2509 106.4374 106.4942 106.6638 106.9527 107.2792 107.4057 107.5769 107.9055 108.0031 108.2504 108.2890 108.5661 108.7747 108.8510 109.1794 109.3492 109.6600 109.7800 110.0780 110.1641 110.3601 110.5331 110.6212 110.9134 110.9647 111.0774 111.2435 111.4622 111.7917 111.9238 112.0613 112.3387 112.5903 112.7042 112.9200 113.0402 113.1324 113.6606 113.8452 114.0125 114.1490 114.3049 114.5975 114.9158 115.0597 115.3104 115.3667 115.6842 115.9673 116.2955 116.3259 116.6994 116.8465 117.1262 117.1756 117.6080 117.9610 118.0231 118.1468 118.3050 118.5224 118.9368 119.3530 119.5258 119.6876 119.8977 120.2037 120.3163 120.4848 120.7555 121.0116 121.0484 121.1291 121.3705 121.5320 122.0510 122.4130 122.5099 122.8833 122.9698 123.1956 123.3406 123.7580 124.2003 124.6275 124.8300 125.4439 125.8645 125.9423 126.2871 126.3819 127.1692 127.3499 127.6026 128.0745 128.7054 129.1209 129.4246 129.5666 129.8865 130.4240 130.7254 131.0459 131.4597 131.9728 132.1477 132.2124 132.4722 132.6091 133.2258 133.5407 133.7781 134.1217 134.2487 134.4322 134.5985 135.1261 135.1948 135.4435 135.5782 135.7632 136.2389 136.3566 136.9686 137.2365 137.4051 137.7119 138.1699 138.5870 138.9815 139.2127 139.3780 140.0670 140.2722 140.6284 140.8438 141.0604 141.7068 142.0427 142.4530 142.6042 142.9720 143.4170 143.6181 143.7315 144.0443 144.1812 144.6037 145.3784 146.1776 146.3608 146.4591 146.8777 147.0909 147.3021 147.4196 147.7203 147.8849 148.0759 148.2587 148.5410 149.1569 149.4023 149.5903 149.9114 150.3673 150.6999 150.9774 151.2480 151.4077 151.7188 152.0695 152.2591 152.8473 152.9901 153.2255 153.4171 153.5709 154.1614 154.9333 154.9930 155.2795 155.4911 155.5638 156.1553 156.5110 157.1433 157.5653 158.0743 158.1720 158.3627 158.5689 159.1869 159.7548 160.9891 161.9473 162.5199 163.0888 165.2800 165.6229 166.7830 168.1931 168.9869 169.8279 170.2111 171.4156 173.1491 174.7887 175.9726 176.6489 177.9011 187.4505 187.6131 188.3723 188.4660 188.6295 188.8331 188.9781 189.1485 189.3394 189.4413 189.6578 190.6178 192.4144 192.5279 193.5266 194.5672 194.9804 195.6055 196.7472 202.7088 202.8879 203.2872 204.9926 206.0757 206.5356 209.1853 210.1960 221.3708 222.7795 223.2553 227.1370 228.0224 228.8722 229.1439 229.4721 232.9335 233.7532 235.7727 238.8851 240.9540 241.6997 244.6411 246.2709 247.4925 248.0254 250.6201 251.8633 294.6458 297.2435 312.3691 615.2354 625.7093 626.1837 629.2232 632.7177 635.0899 636.5775 637.2735 639.1857 640.1586 640.8852 646.0286 646.4919 647.0163 652.6774 713.9972 883.7956 895.7275 906.1645 1210.8360 1558.6640 1560.4975 1566.5148 -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 -0.068548 -0.179537 -0.157564 -0.170336 -0.326460 -0.040629 -0.294166 -0.293735 0.233815 -0.037148 0.010067 0.106476 -0.106827 -0.157210 -0.217657 -0.092725 -0.109158 -0.255956 0.055706 0.563000 -0.099111 0.086966 -0.085098 0.113895 0.129141 0.077480 0.095207 0.075487 0.056278 0.146825 0.131345 0.147694 0.091342 0.078686 0.083464 0.152426 0.126829 0.129736 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 17.0685 9.1795 9.1576 9.1703 8.3265 7.0406 7.2942 7.2937 5.7662 6.0371 5.9899 5.8935 6.1068 6.1572 6.2177 6.0927 6.1092 6.2560 5.9443 5.4370 6.0991 5.9130 6.0851 0.8861 0.8709 0.9225 0.9048 0.9245 0.9437 0.8532 0.8687 0.8523 0.9087 0.9213 0.9165 0.8476 0.8732 0.8703 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 -0.0685 -0.1795 -0.1576 -0.1703 -0.3265 -0.0406 -0.2942 -0.2937 0.2338 -0.0371 0.0101 0.1065 -0.1068 -0.1572 -0.2177 -0.0927 -0.1092 -0.2560 0.0557 0.5630 -0.0991 0.0870 -0.0851 0.1139 0.1291 0.0775 0.0952 0.0755 0.0563 0.1468 0.1313 0.1477 0.0913 0.0787 0.0835 0.1524 0.1268 0.1297 1.2361 1.1149 1.1518 1.1353 1.9392 3.3590 3.0093 3.1362 3.9282 3.9579 3.9187 3.9831 3.8814 3.8687 3.9918 3.9803 3.9059 3.9245 4.0283 4.4203 4.0001 3.9260 4.0475 0.9991 0.9913 1.0000 0.9934 1.0169 1.0139 0.9985 1.0259 1.0096 1.0061 1.0124 1.0077 1.0153 1.0109 1.0076 1.2361 1.1149 1.1518 1.1353 1.9392 3.3590 3.0093 3.1362 3.9282 3.9579 3.9187 3.9831 3.8814 3.8687 3.9918 3.9803 3.9059 3.9245 4.0283 4.4203 4.0001 3.9260 4.0475 0.9991 0.9913 1.0000 0.9934 1.0169 1.0139 0.9985 1.0259 1.0096 1.0061 1.0124 1.0077 1.0153 1.0109 1.0076 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0176 1.0943 1.1563 1.1419 0.9369 0.9370 1.0895 1.1027 1.1520 1.7868 1.0568 1.7627 1.2918 0.9470 0.9826 0.9638 0.9598 0.9984 0.9780 1.3802 1.3772 0.9406 0.9975 1.0002 1.3996 1.0020 1.4357 0.9764 1.4074 0.9399 1.6978 0.9508 0.9967 0.9863 0.9922 0.9607 1.3969 0.9690 0.9895 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 -0.019815596 -1579.974567280113 28.67295 -28.68653 -0.01359 28.59042 -26.59050 1.99992 -1.52264 0.56629 -0.95634 2.21686 5.63480