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 2149.2946845140 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 5.817e-06 Time for diagonalization 0.333 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 0.513 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1579.95526186 2149.29468451 -3729.24994637 -6440.45577469 2711.20582832 -3154.90713566 1574.95187381 2.00317685 88.999965252710 88.999965252710 177.999930505421 -123.750192088929 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 -2765.5422 -675.4801 -675.3816 -675.3446 -524.2496 -394.5190 -393.0527 -392.0773 -286.7101 -283.0310 -282.0184 -281.8544 -281.7260 -281.3807 -281.1911 -280.9288 -280.7453 -280.6780 -280.6026 -280.5162 -280.1175 -279.8682 -279.4631 -260.8405 -199.6788 -199.4421 -199.4368 -39.2847 -36.7686 -36.6855 -32.5472 -31.6818 -29.9191 -28.2312 -27.5826 -26.4799 -25.2161 -25.0836 -24.1978 -23.7293 -23.2880 -22.6108 -21.7492 -21.1451 -20.7929 -20.2496 -19.5457 -19.3827 -19.2386 -19.1848 -18.8871 -18.4435 -17.8441 -17.2804 -17.1206 -16.6647 -16.6242 -16.1187 -15.8818 -15.8019 -15.5389 -15.4650 -15.2606 -14.9677 -14.8460 -14.8182 -14.5783 -14.4978 -14.3476 -14.2508 -14.1530 -14.0984 -13.9253 -13.4872 -13.2822 -12.9943 -12.7462 -12.4247 -12.3701 -12.0675 -11.8718 -11.4788 -11.1793 -10.4777 -10.3320 -10.1950 -10.1023 -8.9930 -8.8837 0.4239 0.8158 1.0321 2.5874 2.7278 3.0407 3.4193 3.5580 3.7178 3.8224 3.9997 4.1757 4.5602 4.6023 4.6176 4.7787 4.8324 4.9326 5.0179 5.1228 5.3733 5.5284 5.7659 5.8562 5.9276 5.9703 6.2972 6.4169 6.6482 6.7454 6.8610 6.9966 7.0943 7.2530 7.3340 7.4095 7.6876 7.8205 8.1522 8.1766 8.2050 8.4239 8.4829 8.5827 8.7266 8.7975 8.8076 9.0147 9.1419 9.3824 9.4440 9.5264 9.6491 9.8039 9.9469 10.0424 10.2168 10.3413 10.4585 10.5807 10.6976 10.8091 10.9889 11.0475 11.5468 11.5925 11.7069 11.8665 11.9695 12.0786 12.1420 12.2334 12.4228 12.4814 12.6088 12.7637 12.9693 13.0212 13.0826 13.2390 13.3445 13.4393 13.5606 13.5781 13.6940 13.8286 13.8797 14.0322 14.0788 14.2587 14.3812 14.4274 14.5369 14.5714 14.7265 14.8686 14.9237 15.0695 15.1418 15.2409 15.5720 15.5841 15.7094 15.9674 16.0702 16.2071 16.3827 16.5090 16.5219 16.9223 16.9570 16.9801 17.2172 17.3348 17.4161 17.7034 17.8541 18.0614 18.2009 18.2495 18.4905 18.6367 18.9847 19.0709 19.1345 19.4101 19.5835 19.8834 19.9468 20.1881 20.2366 20.5186 20.5716 20.7421 20.8837 20.9914 21.1109 21.4469 21.6135 21.7193 21.8552 21.9157 22.0450 22.3266 22.4113 22.4465 22.5660 22.8223 22.9925 23.0818 23.3770 23.4663 23.5195 23.6442 23.9871 24.3851 24.4448 24.6505 24.6791 25.1554 25.2746 25.4339 25.5057 25.7361 25.7588 25.9698 26.1381 26.4555 26.6785 26.9241 27.0585 27.1600 27.3590 27.4729 27.8231 27.9330 28.0431 28.3219 28.4301 28.5168 28.7121 28.8143 29.0372 29.1171 29.2888 29.3513 29.6101 29.6730 29.9936 30.2941 30.4282 30.5233 30.8368 30.8821 30.9907 31.1455 31.2277 31.4584 31.5286 31.9045 32.1029 32.1723 32.2176 32.4029 32.5993 32.6732 32.7962 33.0075 33.3362 33.3965 33.7522 34.0747 34.1867 34.3746 34.4506 34.7772 34.9218 34.9536 35.1915 35.3472 35.6476 35.7762 35.8088 35.9374 36.4202 36.5145 36.9312 37.0496 37.1157 37.3571 37.6953 37.9483 38.1134 38.1470 38.4962 38.6585 39.1057 39.2365 39.3174 39.4590 39.6392 39.7682 39.9238 40.2006 40.2875 40.4600 40.5442 40.7349 40.8186 41.0263 41.5514 41.5981 41.7247 41.9631 42.1866 42.3210 42.4928 42.6405 42.7585 42.9580 43.1186 43.2341 43.3461 43.4511 43.7052 43.9136 44.0795 44.1533 44.6263 44.6626 44.7836 45.2367 45.6356 45.6442 45.7911 46.0591 46.2383 46.4173 46.6159 46.7774 46.8046 47.0944 47.5295 47.6170 47.7059 47.8967 47.9979 48.2618 48.6091 48.6835 48.8705 49.0298 49.1225 49.6433 49.6945 50.0501 50.4256 50.6329 50.8390 51.0276 51.2029 51.2047 51.4582 51.9956 52.0473 52.4835 52.7236 52.8707 52.9931 53.2842 53.8931 54.1676 54.3904 54.4728 54.6437 54.9733 55.0655 55.4277 55.9244 56.0742 56.1830 56.4409 56.8420 56.9079 57.2656 57.4184 57.6412 57.7588 58.1100 58.5547 58.6742 59.1716 59.3030 59.6234 59.7246 60.0717 60.1743 60.3183 60.6352 60.7587 61.0304 61.0520 61.3228 62.0797 62.3272 62.4502 62.6549 62.7761 62.8676 63.2761 63.5761 63.7051 64.1419 64.2407 64.3810 64.5691 64.8164 65.0151 65.2555 65.5135 65.6361 66.0841 66.2327 66.4766 66.6040 66.8008 67.0331 67.5563 67.6754 68.1536 68.3100 68.3649 68.9634 69.1041 69.3650 69.6252 70.0334 70.1725 70.5573 71.0357 71.0626 71.4805 71.7688 72.0571 72.5844 72.6471 72.7168 73.3774 73.6368 73.6768 73.8483 73.9893 74.3148 74.6190 75.0105 75.1572 75.2103 75.2968 75.6273 75.8373 76.1101 76.6500 76.8615 77.1451 77.3160 77.9561 78.2316 78.4014 78.5981 78.6747 78.9335 79.1454 79.3113 79.4526 79.7114 79.8120 79.9645 80.1660 80.3490 80.9197 81.0190 81.0662 81.2214 81.3424 81.5559 81.5779 81.8810 82.0254 82.1085 82.2533 82.4039 82.6221 82.7843 82.9613 83.0985 83.2192 83.5223 83.6128 83.8580 84.0262 84.1318 84.2286 84.4093 84.4875 84.6901 84.8139 84.8332 85.0262 85.1652 85.3611 85.4457 85.6153 85.8383 86.0458 86.1951 86.2809 86.4179 86.6130 86.7194 87.1012 87.2775 87.3416 87.4873 87.7002 87.8265 87.9059 87.9635 88.3101 88.4545 88.6132 88.7264 88.9663 89.1264 89.3701 89.4847 89.6034 89.6914 89.9774 90.1269 90.2556 90.3174 90.4064 90.4661 90.6376 90.8387 91.0735 91.0836 91.2306 91.3946 91.4153 92.0442 92.1568 92.2959 92.3496 92.5997 92.8442 92.9729 93.5218 93.6442 93.7065 94.0959 94.4274 94.6169 94.6934 94.8917 95.0873 95.2427 95.3117 95.5234 95.7201 95.7406 96.1371 96.2308 96.4942 96.6233 96.8475 97.1760 97.4066 97.6933 98.0066 98.1549 98.4268 98.6703 98.8269 98.9581 99.1191 99.2503 99.3338 99.4928 99.7037 99.7874 100.0177 100.4245 100.6935 100.9006 101.0266 101.2458 101.6030 101.9239 102.1543 102.3586 102.6427 102.7467 102.8668 103.2268 103.3886 103.5242 103.6598 103.7946 104.1340 104.4545 104.6285 104.7583 104.9092 105.0639 105.2777 105.3778 105.5873 105.6845 105.8926 106.0286 106.1942 106.3478 106.7268 106.8287 107.1497 107.3924 107.5664 107.6296 107.9460 108.0816 108.4103 108.4418 108.6547 108.8456 109.1003 109.2474 109.4482 109.7443 109.9818 110.1292 110.3322 110.4230 110.5847 110.8183 110.9465 111.1014 111.3340 111.5191 111.6696 111.9852 112.1038 112.2968 112.6153 112.7318 112.9000 113.0544 113.2699 113.4497 114.0198 114.0644 114.3321 114.4842 114.6275 114.8237 115.1013 115.1962 115.4077 115.6397 115.8415 116.2795 116.4371 116.6281 116.7950 117.0378 117.2716 117.6278 117.7536 117.8862 118.0389 118.2374 118.6386 118.8547 118.9944 119.1545 119.5061 119.8345 120.1071 120.3027 120.5823 120.7557 120.8681 120.9731 121.1756 121.3482 121.5719 121.9751 122.0117 122.3222 122.6286 122.6960 123.2072 123.3036 123.4730 124.0379 124.3965 124.7859 125.0155 125.6551 125.7866 126.3165 126.4924 126.7321 127.6017 127.7134 128.2138 128.3617 128.6311 129.3523 129.7429 130.1577 130.4378 130.7224 130.9749 131.1526 131.4662 131.6438 131.9127 132.6407 132.7585 133.0338 133.2105 133.7248 134.1587 134.4060 134.7459 134.8210 135.1217 135.3220 135.5490 135.5758 135.9448 136.3152 136.4372 136.8765 137.2533 137.4870 138.0816 138.1795 138.3611 138.8648 139.1896 139.4564 139.6961 140.4295 140.5369 140.8658 141.3709 141.8723 142.1863 142.4787 142.8481 143.1888 143.3565 143.8183 144.1571 144.5252 144.6775 145.1011 145.3113 146.0696 146.2592 146.4960 146.8455 147.0575 147.3719 147.7005 147.8154 147.8829 148.1084 148.5141 148.7214 148.8727 149.2276 149.5424 149.7102 150.2057 150.6296 150.8002 151.2043 151.6416 151.9287 152.0251 152.3830 152.7190 152.9968 153.2346 153.3670 153.8378 154.1803 154.6076 155.0471 155.2316 155.6185 155.9812 156.4017 156.5889 156.9332 157.2965 157.5399 158.1218 158.2916 158.7232 158.8993 159.6933 161.1089 161.7991 162.5922 162.9555 164.9633 165.5969 167.1428 168.2441 169.4987 169.6716 170.4697 171.5541 172.7849 174.7571 175.7155 176.5245 177.7939 187.5346 187.7224 188.4891 188.5466 188.7132 188.9293 189.0921 189.2706 189.4234 189.5198 189.7543 191.3365 192.5111 192.6531 193.6172 194.4545 194.7320 195.7058 196.8582 203.1590 203.3099 204.3359 205.0141 205.8996 206.6955 209.3199 210.2828 221.3672 222.7746 223.2371 227.1278 228.1796 228.9539 229.2574 229.4752 233.0141 233.8708 235.8536 239.0331 241.0850 241.8053 244.7562 246.4020 247.6770 248.5180 250.7297 251.9731 294.6442 297.2340 312.3772 614.8449 625.5678 626.3676 629.4751 632.4409 634.8062 635.6707 636.5588 639.0594 640.1959 642.0386 645.8387 646.6302 646.9104 652.5855 713.9576 883.7533 895.7371 905.9120 1210.4535 1558.7221 1560.5692 1566.7144 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 -0.068863 -0.167596 -0.171909 -0.160946 -0.313447 -0.028678 -0.284757 -0.293491 0.213030 -0.014806 0.000153 0.056796 -0.091275 -0.160293 -0.158136 -0.089009 -0.111381 -0.260842 0.060164 0.560740 -0.103139 0.079455 -0.087958 0.118497 0.120934 0.084522 0.071678 0.057512 0.070627 0.132665 0.130597 0.146017 0.067583 0.093723 0.094439 0.150651 0.127035 0.129708 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 17.0689 9.1676 9.1719 9.1609 8.3134 7.0287 7.2848 7.2935 5.7870 6.0148 5.9998 5.9432 6.0913 6.1603 6.1581 6.0890 6.1114 6.2608 5.9398 5.4393 6.1031 5.9205 6.0880 0.8815 0.8791 0.9155 0.9283 0.9425 0.9294 0.8673 0.8694 0.8540 0.9324 0.9063 0.9056 0.8493 0.8730 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 -0.0689 -0.1676 -0.1719 -0.1609 -0.3134 -0.0287 -0.2848 -0.2935 0.2130 -0.0148 0.0002 0.0568 -0.0913 -0.1603 -0.1581 -0.0890 -0.1114 -0.2608 0.0602 0.5607 -0.1031 0.0795 -0.0880 0.1185 0.1209 0.0845 0.0717 0.0575 0.0706 0.1327 0.1306 0.1460 0.0676 0.0937 0.0944 0.1507 0.1270 0.1297 1.2356 1.1313 1.1328 1.1455 1.9631 3.3288 3.0162 3.1381 3.9596 3.9563 3.9174 4.0452 3.9235 3.8735 4.0000 3.9756 3.9114 3.9265 4.0295 4.4194 4.0141 3.9250 4.0594 1.0008 0.9895 0.9979 0.9891 1.0114 1.0145 1.0081 1.0262 1.0047 1.0024 1.0092 1.0066 1.0146 1.0098 1.0080 1.2356 1.1313 1.1328 1.1455 1.9631 3.3288 3.0162 3.1381 3.9596 3.9563 3.9174 4.0452 3.9235 3.8735 4.0000 3.9756 3.9114 3.9265 4.0295 4.4194 4.0141 3.9250 4.0594 1.0008 0.9895 0.9979 0.9891 1.0114 1.0145 1.0081 1.0262 1.0047 1.0024 1.0092 1.0066 1.0146 1.0098 1.0080 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0166 1.1096 1.1391 1.1474 0.9728 0.9420 1.0753 1.0927 1.1516 1.8020 1.0602 1.7623 1.2946 0.9625 0.9703 0.9696 0.9789 0.9802 0.9781 1.3767 1.4091 0.9394 0.9968 0.9996 1.3976 0.9972 1.4435 0.9673 1.4052 0.9412 1.7048 0.9534 0.9894 0.9950 0.9933 0.9616 1.3962 0.9670 0.9884 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 -0.018693753 -1579.973955611359 37.08503 -37.24398 -0.15896 22.95304 -20.73095 2.22210 2.39467 -2.33402 0.06065 2.22860 5.66465