Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 Cl Cl S N N N N C C 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 1 1 1 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/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 1376 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 1001 ENuc 2749.7821407627 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 6.283e-06 Time for diagonalization 0.270 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.194 sec Total time needed 0.468 sec 17 17 17 16 7 7 7 7 6 6 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 1 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/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 8 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -2653.51084483 2749.78214076 -5403.29298559 -9114.52469384 3711.23170825 -5300.74276558 2647.23192075 2.00237188 105.000141105825 105.000141105825 210.000282211649 -168.233640781696 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.7744 -2765.5462 -2765.3961 -2421.1778 -395.2408 -393.3398 -393.1342 -392.4173 -282.6532 -282.0374 -281.8990 -281.8491 -281.6994 -281.6985 -281.6141 -281.1245 -281.0254 -280.6823 -280.5534 -280.5439 -280.4926 -280.3109 -280.2933 -280.2655 -280.2291 -261.0714 -260.8447 -260.6960 -219.6869 -199.9097 -199.6828 -199.6760 -199.6653 -199.5317 -199.4468 -199.4406 -199.3000 -199.2923 -164.0250 -163.9008 -163.7849 -33.3133 -30.0861 -28.4621 -28.2013 -27.9273 -27.4152 -26.7117 -26.6142 -26.1574 -25.4652 -24.3566 -24.1690 -24.0077 -23.4232 -23.1905 -21.6367 -20.5445 -20.5105 -20.3206 -20.1330 -19.7299 -19.3462 -18.6636 -18.1929 -17.7194 -17.0908 -16.9309 -16.5552 -16.4408 -15.9799 -15.8086 -15.7487 -15.5433 -15.4368 -15.0822 -15.0018 -14.7747 -14.6260 -14.5074 -14.3387 -14.0942 -13.7741 -13.6225 -13.5531 -13.2019 -13.0521 -12.7182 -12.4961 -12.3572 -11.9580 -11.8113 -11.7658 -11.7296 -11.4444 -11.3057 -11.2231 -10.6241 -10.5144 -10.0959 -9.9002 -9.8332 -9.4842 -9.1752 -8.7191 0.4575 0.7973 1.0696 1.1917 1.4109 1.9864 2.2332 2.5153 2.7643 3.0290 3.2858 3.5003 3.5894 3.6064 3.8268 4.0527 4.2265 4.3170 4.3453 4.5955 4.6825 4.7717 4.9625 5.0294 5.2845 5.3199 5.4166 5.5469 5.8474 5.9732 5.9938 6.2133 6.3256 6.4284 6.5711 6.8021 7.0395 7.1175 7.2764 7.4797 7.5246 7.7576 7.8266 8.0218 8.0391 8.2007 8.3671 8.4127 8.5027 8.5624 8.5769 8.7210 8.8682 9.0030 9.0856 9.1654 9.2329 9.3204 9.4487 9.6157 9.8918 9.9806 10.1116 10.1454 10.2451 10.4938 10.5370 10.6651 10.7531 10.8799 10.9330 10.9987 11.0773 11.2016 11.2491 11.4124 11.4452 11.5804 11.6945 11.8680 12.0034 12.0218 12.1322 12.2833 12.3145 12.3546 12.4615 12.5500 12.6548 12.7545 12.7835 12.9031 12.9372 13.0167 13.2060 13.3021 13.4186 13.5594 13.6283 13.7679 13.8047 13.9627 14.0610 14.1252 14.2562 14.3468 14.4102 14.5312 14.6465 14.7708 14.9576 15.0118 15.2290 15.2736 15.3547 15.5551 15.6631 15.7489 15.9517 16.0827 16.1502 16.1947 16.2555 16.4975 16.5637 16.8025 16.8811 16.9761 17.1279 17.3099 17.4409 17.5793 17.6058 17.6527 17.7579 17.9178 18.1694 18.3061 18.4651 18.6769 18.7823 18.8754 18.9736 19.1125 19.2063 19.2552 19.6672 19.6903 19.9072 20.0347 20.2130 20.3612 20.4524 20.5845 20.7365 20.8542 20.8996 20.9955 21.1696 21.2691 21.4963 21.5297 21.6798 21.7338 21.8459 22.0305 22.2307 22.3667 22.3957 22.5139 22.6750 22.8918 22.9736 23.1481 23.2189 23.2317 23.3476 23.5456 23.6437 23.9567 24.0446 24.2716 24.3700 24.5636 24.9219 25.1115 25.2882 25.3484 25.5022 25.8138 26.0008 26.1738 26.3492 26.4449 26.5238 26.6887 27.0356 27.2065 27.3612 27.6793 27.7697 28.0295 28.0943 28.3301 28.5201 28.5476 28.7153 28.8572 28.9720 29.1771 29.4374 29.6029 29.6623 29.7668 29.9619 30.2227 30.3077 30.4709 30.7499 30.8407 31.0364 31.1734 31.3132 31.5307 31.6283 31.7443 32.0410 32.2261 32.3905 32.4462 32.5905 32.9176 33.0035 33.3455 33.6041 33.8426 34.0500 34.1085 34.1694 34.3170 34.6855 35.0727 35.1477 35.3430 35.6246 35.8198 35.8659 36.0569 36.3647 36.3976 36.5279 36.6246 36.7408 36.8161 37.1657 37.2931 37.3577 37.5016 37.6883 37.8695 37.9846 38.2100 38.3647 38.5483 38.6827 38.8319 38.8562 39.0612 39.1207 39.1987 39.5979 39.6318 39.9425 40.0359 40.0778 40.3859 40.5759 40.8908 41.0042 41.0935 41.1962 41.5359 41.8830 41.9904 42.0484 42.1831 42.3777 42.5194 42.6511 42.8569 43.0008 43.1813 43.3242 43.5764 43.6241 43.7954 43.9619 44.0291 44.2301 44.2995 44.4588 44.6333 44.8888 45.0725 45.2921 45.4949 45.8377 45.9434 46.1087 46.1557 46.3813 46.4559 46.6646 46.9418 47.0397 47.1815 47.2808 47.7347 47.8167 47.9793 48.1709 48.2516 48.3502 48.4106 48.5359 48.8775 48.9628 49.1735 49.3574 49.4914 49.5694 49.7677 50.0778 50.1986 50.4084 50.5204 50.7459 50.9168 50.9615 51.1611 51.3680 51.3979 51.6384 51.7760 51.8429 51.9892 52.1131 52.3051 52.4944 52.6280 52.7692 52.8185 52.8919 53.0176 53.2338 53.4537 53.6784 53.7611 53.8509 54.1795 54.3748 54.4846 54.7305 54.8195 55.1505 55.2909 55.3472 55.6873 55.8798 56.0511 56.1329 56.4587 56.6956 56.8638 57.0027 57.2196 57.4834 57.6845 57.7495 57.8242 58.0961 58.3112 58.4525 58.6165 58.7424 58.7734 59.2410 59.3119 59.4307 59.5382 59.6659 59.8302 60.0117 60.0726 60.2988 60.3682 60.6370 60.8309 61.0193 61.3500 61.5089 61.5628 61.8593 62.3314 62.6152 62.6714 62.8653 62.9252 63.1153 63.4725 63.5822 63.7333 64.0992 64.2803 64.4852 64.6454 64.7772 64.9210 65.1410 65.1744 65.2248 65.5417 65.6772 65.8074 65.9220 66.0523 66.2633 66.4253 66.6448 66.7140 67.0959 67.1356 67.3460 67.5487 67.8046 68.0575 68.1410 68.2885 68.5477 69.1725 69.3360 69.4347 70.2169 71.2003 71.5762 71.7661 72.0279 72.4734 73.0870 73.4353 73.5778 73.7411 74.0822 74.4081 74.6005 74.8729 75.1503 75.6353 75.7929 76.3112 76.3481 76.4741 76.8899 77.1884 77.3560 77.4206 77.4592 77.7009 77.8644 77.9690 78.3915 78.4379 78.7003 78.9127 79.1081 79.2144 79.3564 79.6365 79.8649 80.0076 80.1800 80.3089 80.5278 80.6796 80.8397 80.9712 81.1785 81.2133 81.3148 81.6845 81.8209 81.8870 82.0099 82.0510 82.1427 82.3250 82.4583 82.6274 82.8521 82.9661 83.0731 83.1828 83.3062 83.4451 83.5437 83.6716 83.8101 84.1675 84.3482 84.4684 84.6547 85.2055 85.2477 85.3988 85.5380 85.6817 85.7895 86.0909 86.1166 86.3165 86.3945 86.5983 86.7172 86.9323 87.0584 87.4413 87.5455 87.6784 87.7922 87.7968 88.2067 88.3275 88.4908 88.6468 88.7713 89.0357 89.0893 89.2168 89.2793 89.6526 89.7662 89.8112 89.9247 90.0874 90.1455 90.2545 90.3396 90.6004 90.7926 90.9742 91.0178 91.2325 91.4038 91.7398 91.8168 91.8617 92.2464 92.3710 92.4625 92.5692 92.8275 93.0104 93.1051 93.3595 93.4956 93.5955 93.8236 93.9726 93.9953 94.1851 94.5180 94.5411 94.6992 94.8126 94.9595 95.3677 95.4970 95.6131 95.8737 96.0330 96.1352 96.2243 96.5071 96.7715 96.8491 97.1225 97.5412 97.6118 97.7572 98.1391 98.2441 98.3086 98.4244 98.4757 98.7380 98.8430 99.1100 99.4505 99.7435 99.7640 99.9104 100.1721 100.3604 100.4337 100.8618 100.9124 101.1764 101.4568 101.8297 101.9516 102.2307 102.5645 102.6691 102.8166 102.9692 103.0713 103.2560 103.6227 103.6990 103.7928 104.0191 104.3957 104.5307 104.9715 105.0780 105.2714 105.3576 105.4624 105.5673 105.8131 106.0100 106.1016 106.3876 106.4627 106.7547 106.8663 106.9392 107.0975 107.3322 107.4020 107.5736 107.7619 107.9052 108.2051 108.3360 108.6459 109.0040 109.0827 109.2871 109.3732 109.6193 109.7741 110.0510 110.3974 110.4588 110.7577 110.9283 111.0764 111.2338 111.5084 111.8513 112.1322 112.2681 112.3016 112.5611 112.5835 112.8766 113.2546 113.7093 113.7316 113.8769 113.9645 114.1325 114.6359 114.6873 114.8631 115.4716 115.8003 116.0138 116.3281 116.5477 116.6253 116.9288 117.0698 117.4227 117.5092 117.5848 117.7527 117.9495 117.9890 118.2003 118.3678 118.5195 118.7221 118.8088 119.1928 119.2310 119.3566 119.6541 120.1353 120.1587 120.5804 120.6936 120.9379 121.0578 121.4892 121.7023 121.7895 122.2462 122.5667 122.9092 123.1187 123.3817 123.5712 124.2390 124.7812 125.3287 126.0081 126.1158 126.3225 126.6413 127.1811 127.6711 128.1394 128.4986 128.6244 129.6276 129.8375 129.8782 130.3482 130.8376 130.9333 131.1009 131.3194 131.4236 131.6876 131.7627 131.8009 132.1509 132.2291 132.4663 132.8402 133.1117 133.1776 133.5918 133.6921 133.9050 134.1329 134.1675 134.2201 135.0485 135.1458 135.5758 135.7320 136.3607 136.5220 136.6781 137.2074 137.4620 138.2130 138.2333 138.5594 138.9732 139.1270 139.6789 139.9389 140.1962 140.2386 140.8636 141.2502 141.4890 141.7619 142.1892 142.4677 142.8642 143.0477 143.4670 143.5833 144.0606 144.2774 144.5778 145.2927 145.5327 145.8901 146.2844 146.4579 146.7723 146.9875 147.4246 147.7092 148.2628 148.4829 148.6362 148.7883 149.1506 149.4613 149.8319 150.1609 150.4940 150.7738 151.3700 151.5016 152.2309 152.3765 153.4297 153.9061 154.2441 154.5261 154.9128 155.0117 155.6677 155.7796 156.3929 156.7849 156.8436 157.0961 157.6220 157.9692 158.4048 158.9299 159.5210 159.8738 160.4466 161.3354 161.6072 162.5687 163.1182 164.4052 165.1283 167.7499 168.5220 170.1773 171.1250 171.6989 175.4137 175.8998 178.1444 182.9865 188.2976 189.3056 190.3693 192.5267 196.2421 200.9484 221.3563 221.5501 222.5889 222.7075 222.8234 223.2150 223.7036 223.7846 224.3346 227.1539 227.1968 227.6251 229.0220 229.5990 230.3568 247.9709 259.7067 262.3713 294.6226 294.7964 295.2235 297.1480 297.3407 298.2733 312.2279 312.5846 312.9547 549.3085 612.5941 616.9096 622.3762 624.9214 626.6185 630.9644 631.9962 633.8509 634.7248 634.9849 636.0618 638.4798 639.8876 640.7564 649.1958 650.1810 655.1078 712.7698 713.2125 716.6378 876.8265 882.6668 895.5968 901.1533 -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 Cl Cl S N N N N C C 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 -0.063036 -0.076950 -0.068086 -0.040583 0.083299 -0.262873 -0.293088 -0.326904 -0.110484 -0.071137 0.118226 0.113029 -0.236117 -0.194756 0.163758 -0.119495 -0.143933 0.043729 -0.049397 -0.158306 0.091161 -0.097099 -0.135976 0.073913 0.069165 0.145876 0.146130 0.137880 0.111436 0.128741 0.112460 0.134200 0.127336 0.143851 0.124075 0.118241 0.126553 0.135165 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 Cl Cl S N N N N C C 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 17.0630 17.0770 17.0681 16.0406 6.9167 7.2629 7.2931 7.3269 6.1105 6.0711 5.8818 5.8870 6.2361 6.1948 5.8362 6.1195 6.1439 5.9563 6.0494 6.1583 5.9088 6.0971 6.1360 5.9261 5.9308 0.8541 0.8539 0.8621 0.8886 0.8713 0.8875 0.8658 0.8727 0.8561 0.8759 0.8818 0.8734 0.8648 17.0000 17.0000 17.0000 16.0000 7.0000 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 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 -0.0630 -0.0770 -0.0681 -0.0406 0.0833 -0.2629 -0.2931 -0.3269 -0.1105 -0.0711 0.1182 0.1130 -0.2361 -0.1948 0.1638 -0.1195 -0.1439 0.0437 -0.0494 -0.1583 0.0912 -0.0971 -0.1360 0.0739 0.0692 0.1459 0.1461 0.1379 0.1114 0.1287 0.1125 0.1342 0.1273 0.1439 0.1241 0.1182 0.1266 0.1352 1.2643 1.2294 1.2354 2.4048 3.3418 2.9982 2.8535 3.0436 3.8839 3.8470 3.9531 3.5413 4.0025 3.9637 3.7534 3.9733 3.9477 4.0663 3.9907 3.9762 3.8926 4.0190 4.0547 3.9202 4.0400 1.0136 0.9947 0.9979 1.0346 1.0207 1.0150 1.0083 1.0111 1.0027 1.0123 1.0206 1.0119 0.9997 1.2643 1.2294 1.2354 2.4048 3.3418 2.9982 2.8535 3.0436 3.8839 3.8470 3.9531 3.5413 4.0025 3.9637 3.7534 3.9733 3.9477 4.0663 3.9907 3.9762 3.8926 4.0190 4.0547 3.9202 4.0400 1.0136 0.9947 0.9979 1.0346 1.0207 1.0150 1.0083 1.0111 1.0027 1.0123 1.0206 1.0119 0.9997 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0880 1.0260 1.0169 0.9903 1.1856 1.0508 0.8928 1.2940 1.7832 1.0439 0.1102 1.6156 1.6122 1.3614 0.9016 0.9750 0.9945 0.9008 0.9679 1.0180 1.3357 1.3458 1.4559 0.9800 1.4290 1.0000 1.3069 1.3435 1.3779 0.9769 1.3767 0.9903 0.9650 1.3929 1.4763 0.9789 1.3980 0.9591 1.3848 0.9721 0.9742 0 18 1 20 2 23 3 9 3 10 4 6 4 8 4 17 5 10 5 14 6 17 6 24 7 17 7 24 8 10 8 25 8 26 9 11 9 27 9 28 11 12 11 13 12 15 12 29 13 16 13 30 14 18 14 19 15 20 15 31 16 20 16 32 17 33 18 21 19 22 19 34 21 23 21 35 22 23 22 36 24 37 -0.024348910 -2653.535193739262 7.70998 -7.33040 0.37958 -15.19435 15.47934 0.28499 -1.60188 2.25459 0.65271 0.80705 2.05136