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 2762.7753798468 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 6.213e-06 Time for diagonalization 0.277 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.219 sec Total time needed 0.499 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -2653.51039754 2762.77537985 -5416.28577738 -9140.52564436 3724.23986698 -5300.74047650 2647.23007897 2.00237241 105.000103575444 105.000103575444 210.000207150888 -168.233318837478 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 -2765.7763 -2765.5483 -2765.3810 -2421.1747 -395.2431 -393.3360 -393.1522 -392.4151 -282.6552 -282.0435 -281.9037 -281.8473 -281.6933 -281.6889 -281.6223 -281.1321 -281.0251 -280.6885 -280.5513 -280.5466 -280.5011 -280.3045 -280.2696 -280.2631 -280.2118 -261.0732 -260.8467 -260.6807 -219.6850 -199.9116 -199.6849 -199.6779 -199.6668 -199.5166 -199.4488 -199.4426 -199.2847 -199.2770 -164.0234 -163.8990 -163.7825 -33.3056 -30.0980 -28.4590 -28.1983 -27.9154 -27.4171 -26.7096 -26.6064 -26.1599 -25.4659 -24.3560 -24.1581 -24.0132 -23.4191 -23.1874 -21.6377 -20.5480 -20.5118 -20.3117 -20.1236 -19.7248 -19.3381 -18.6609 -18.1915 -17.7180 -17.0804 -16.9325 -16.5574 -16.4484 -15.9797 -15.7982 -15.7609 -15.5343 -15.4418 -15.0869 -14.9980 -14.7613 -14.6097 -14.5008 -14.3312 -14.0849 -13.7786 -13.6513 -13.5369 -13.1973 -13.0504 -12.7102 -12.5017 -12.3612 -11.9531 -11.8159 -11.7617 -11.7299 -11.4468 -11.2904 -11.2151 -10.6261 -10.5149 -10.1013 -9.8852 -9.8402 -9.4753 -9.1658 -8.7318 0.4472 0.7902 1.0682 1.2003 1.3774 2.0174 2.2299 2.4852 2.7964 3.0850 3.2756 3.4992 3.6017 3.6113 3.8327 4.0756 4.2543 4.3249 4.3643 4.5946 4.7091 4.7760 4.9775 5.0659 5.2951 5.3415 5.4321 5.6245 5.8499 5.9828 6.0171 6.2058 6.3606 6.4343 6.5819 6.8446 7.0224 7.0999 7.2534 7.4383 7.5737 7.7938 7.8638 8.0125 8.1125 8.2395 8.4186 8.4507 8.5166 8.5847 8.6309 8.7736 8.9157 9.0380 9.1507 9.1859 9.2384 9.3299 9.4672 9.6322 9.9060 9.9501 10.1258 10.2003 10.2871 10.4650 10.5191 10.7084 10.8199 10.9088 10.9414 10.9980 11.1182 11.2355 11.2604 11.4087 11.4525 11.5904 11.7174 11.8547 12.0035 12.0516 12.1689 12.3004 12.3588 12.3656 12.5043 12.5834 12.6453 12.7337 12.7853 12.8781 12.9499 12.9786 13.2045 13.2941 13.4809 13.6474 13.6865 13.7563 13.8374 13.9915 14.0325 14.2128 14.2858 14.3979 14.4372 14.5482 14.6713 14.7986 15.0467 15.0730 15.2481 15.3202 15.4405 15.5642 15.7236 15.8226 15.9138 16.1252 16.2474 16.2748 16.4088 16.5028 16.5695 16.7904 16.9036 16.9824 17.1201 17.3217 17.4406 17.5948 17.6486 17.7312 17.8418 18.0547 18.2315 18.4264 18.5197 18.6657 18.7225 18.9384 19.0124 19.2307 19.2466 19.4087 19.7352 19.7925 19.9127 20.1243 20.3166 20.3730 20.4437 20.5748 20.7597 20.9131 20.9889 21.1343 21.1787 21.2854 21.5086 21.6025 21.6589 21.8087 21.8625 22.0731 22.3476 22.4264 22.4647 22.4983 22.7668 22.9223 23.0562 23.2425 23.2794 23.3918 23.4247 23.5951 23.7612 23.9314 24.1392 24.2540 24.5065 24.5910 24.9567 25.1691 25.2596 25.3571 25.6492 25.7745 26.0658 26.3320 26.3952 26.4603 26.6022 26.7767 27.0258 27.3415 27.4714 27.7210 27.8156 27.9610 28.0903 28.3714 28.5638 28.7127 28.8592 28.9301 29.0407 29.2230 29.4274 29.4867 29.7447 29.8540 30.0038 30.3347 30.4250 30.5546 30.8026 30.8588 31.0985 31.1103 31.4907 31.6672 31.8494 31.8621 32.1148 32.2762 32.4586 32.5801 32.8005 32.9670 32.9942 33.3776 33.6080 33.7646 34.0353 34.2223 34.3373 34.4133 34.6903 35.0850 35.3370 35.4704 35.6278 35.8264 35.9199 36.1578 36.3572 36.4390 36.4791 36.7124 36.7995 36.9717 37.1597 37.3465 37.4229 37.5560 37.6881 37.9200 37.9642 38.1989 38.4044 38.5157 38.6924 38.7986 38.9856 39.0614 39.0941 39.1974 39.5967 39.8315 40.0352 40.0763 40.2334 40.5032 40.5314 40.8227 40.9745 41.1743 41.3663 41.6847 41.9153 41.9391 42.1404 42.3033 42.4100 42.4525 42.7097 42.8934 43.1004 43.1465 43.5629 43.5885 43.6872 43.8255 43.8563 44.1530 44.2509 44.5143 44.5587 44.5720 44.8965 45.1020 45.2741 45.5734 45.8786 45.9612 46.1014 46.2367 46.3635 46.5848 46.7827 47.0278 47.0438 47.2592 47.3910 47.8106 47.9046 47.9658 48.1723 48.3263 48.4197 48.5030 48.5768 48.9040 49.0779 49.1731 49.3361 49.4297 49.5755 49.8399 50.1892 50.2137 50.4485 50.7199 50.7909 50.8492 51.0185 51.1235 51.3845 51.4577 51.7551 51.8212 51.9314 52.0753 52.1873 52.3717 52.5236 52.6371 52.7048 52.8014 53.0149 53.0583 53.3662 53.5126 53.7713 53.8341 53.8767 54.1724 54.3430 54.5118 54.7286 54.9415 55.1130 55.3108 55.4464 55.7443 55.9709 56.0177 56.0936 56.4579 56.8042 57.0337 57.0906 57.1713 57.5343 57.7219 57.7989 57.9679 58.0942 58.1909 58.3924 58.5879 58.7871 58.9851 59.2971 59.3285 59.5002 59.6152 59.6699 59.8430 60.0368 60.1756 60.3221 60.4837 60.6764 60.9703 61.0396 61.4290 61.6127 61.7348 61.8826 62.3683 62.6420 62.7188 62.9127 62.9991 63.1568 63.4501 63.6738 63.8014 64.1315 64.2786 64.5172 64.7139 64.8383 64.9140 65.1394 65.1849 65.2745 65.6006 65.6908 65.8741 65.8793 66.0516 66.2469 66.4807 66.5569 66.7861 67.1126 67.1576 67.4284 67.6199 67.8711 68.0584 68.2657 68.5244 68.7182 69.1848 69.3054 69.6775 70.2477 71.2159 71.5190 71.7533 72.0078 72.5157 73.0938 73.4569 73.5382 73.7787 74.1324 74.5448 74.5814 74.7363 75.2923 75.6682 75.8193 76.3562 76.3638 76.5532 76.8746 77.1569 77.3692 77.4310 77.4656 77.8039 77.8625 78.1228 78.3737 78.4800 78.5965 78.9558 79.1385 79.2699 79.2915 79.6726 79.9770 80.0466 80.2589 80.2847 80.5829 80.7418 80.9640 81.0839 81.2058 81.3104 81.3555 81.7995 81.9028 81.9881 82.0197 82.1450 82.2196 82.4271 82.4454 82.6899 82.8730 82.9870 83.1530 83.1912 83.2972 83.5027 83.6269 83.7834 83.8923 84.2959 84.3574 84.5524 84.6570 85.2167 85.3075 85.4303 85.4956 85.7821 85.8554 86.0413 86.1671 86.2705 86.4431 86.6628 86.7936 87.0118 87.0967 87.4873 87.5951 87.7856 87.9199 87.9771 88.2881 88.3944 88.5135 88.6523 88.7768 89.1014 89.1657 89.2937 89.3973 89.6617 89.7960 89.8668 89.9702 90.1021 90.1740 90.3314 90.4364 90.6914 90.9742 90.9932 91.0142 91.2112 91.4120 91.8356 91.8831 91.9489 92.3059 92.4459 92.4934 92.5510 92.8162 93.0725 93.1417 93.4189 93.5943 93.6423 93.8591 94.0255 94.0711 94.1700 94.5298 94.6228 94.7378 94.8688 94.9631 95.3760 95.5442 95.7488 95.9041 96.0190 96.2358 96.3122 96.4754 96.6899 96.9136 97.1450 97.5319 97.6437 97.8230 98.1455 98.2219 98.3077 98.4437 98.5172 98.7620 98.8808 99.1246 99.4750 99.7363 99.7684 99.9621 100.1853 100.3947 100.5775 100.9127 100.9470 101.3035 101.4511 101.8315 101.9873 102.2551 102.5560 102.7189 102.8739 103.0101 103.1403 103.2754 103.6865 103.6961 103.8188 104.1031 104.4634 104.5877 104.9600 105.0341 105.3266 105.3618 105.5080 105.5687 105.8507 105.9905 106.1285 106.3721 106.5202 106.6914 106.8359 106.9536 107.1474 107.3203 107.4019 107.6869 107.8538 107.9709 108.2629 108.3884 108.7479 109.0187 109.1228 109.3033 109.4625 109.6437 109.8573 110.1996 110.4244 110.6400 110.7816 111.0156 111.0957 111.2640 111.4840 111.8084 112.2084 112.3482 112.4885 112.6142 112.6667 112.9123 113.3044 113.6721 113.8315 113.8982 113.9959 114.1746 114.6735 114.7443 115.0046 115.4966 115.8262 116.0814 116.2716 116.5150 116.6308 116.9566 117.1733 117.4853 117.4952 117.6230 117.8201 117.9436 118.0711 118.1812 118.3773 118.6081 118.7512 118.8337 119.1726 119.2419 119.4010 119.7438 119.9998 120.1897 120.5658 120.6979 120.9594 121.0857 121.5062 121.7577 121.8822 122.2243 122.5822 122.8639 123.1139 123.3891 123.6765 124.1994 124.7765 125.3442 126.0304 126.1321 126.3170 126.7249 127.1889 127.7370 128.0752 128.5658 128.6617 129.6900 129.8370 129.8931 130.3777 130.7605 131.0317 131.1828 131.3401 131.4413 131.7174 131.7615 131.8465 132.1714 132.2934 132.5005 132.8870 133.1085 133.2301 133.5820 133.7277 133.9359 134.1606 134.1942 134.2545 135.0438 135.1858 135.5920 135.7563 136.3750 136.4216 136.7493 137.1815 137.5156 138.1119 138.2699 138.6472 139.1276 139.2173 139.7086 139.8171 140.2225 140.2799 140.9067 141.2228 141.5239 141.7564 142.1950 142.5038 142.8505 143.1103 143.4910 143.5961 144.0885 144.2794 144.7370 145.3834 145.5660 145.7337 146.3295 146.5273 146.6861 147.0925 147.5122 147.7797 148.3029 148.3955 148.5480 148.8503 149.2663 149.5583 149.8594 150.1897 150.5503 150.7972 151.3869 151.8017 152.2671 152.5290 153.2803 154.0283 154.2319 154.3898 154.9230 155.2273 155.7763 155.8016 156.5363 156.7844 156.8999 157.1031 157.6150 158.0432 158.3279 158.9410 159.5272 159.9391 160.4344 161.3293 161.6878 162.6039 163.1215 164.4544 165.1848 167.8743 168.5187 170.0909 171.1464 171.6982 175.4605 175.8897 178.1696 182.9258 188.4233 189.0794 190.3759 192.5108 196.2804 200.9155 221.3552 221.5767 222.5335 222.7055 222.8398 223.2143 223.7502 223.8217 224.2796 227.1630 227.2128 227.6320 229.0281 229.6202 230.3513 247.9607 259.6075 262.4127 294.6229 294.8157 295.1896 297.1464 297.3669 298.2728 312.2189 312.6087 312.9491 549.1180 612.6097 617.1473 622.3534 625.0350 626.7871 630.9816 632.0207 634.0155 634.7337 635.1055 636.1211 638.5420 639.8209 640.7878 649.4060 650.1909 655.1696 712.7516 713.2317 716.5540 876.6839 882.7982 895.4297 901.5347 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 -0.062180 -0.076464 -0.068023 -0.041558 0.092740 -0.258235 -0.290692 -0.329708 -0.117734 -0.072280 0.108132 0.103607 -0.231490 -0.190587 0.180536 -0.124458 -0.145348 0.043313 -0.060199 -0.162949 0.096550 -0.097059 -0.139721 0.075376 0.066801 0.148734 0.148620 0.137970 0.111187 0.129923 0.112659 0.135913 0.127697 0.143912 0.124758 0.118328 0.126710 0.135221 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 17.0622 17.0765 17.0680 16.0416 6.9073 7.2582 7.2907 7.3297 6.1177 6.0723 5.8919 5.8964 6.2315 6.1906 5.8195 6.1245 6.1453 5.9567 6.0602 6.1629 5.9035 6.0971 6.1397 5.9246 5.9332 0.8513 0.8514 0.8620 0.8888 0.8701 0.8873 0.8641 0.8723 0.8561 0.8752 0.8817 0.8733 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 -0.0622 -0.0765 -0.0680 -0.0416 0.0927 -0.2582 -0.2907 -0.3297 -0.1177 -0.0723 0.1081 0.1036 -0.2315 -0.1906 0.1805 -0.1245 -0.1453 0.0433 -0.0602 -0.1629 0.0965 -0.0971 -0.1397 0.0754 0.0668 0.1487 0.1486 0.1380 0.1112 0.1299 0.1127 0.1359 0.1277 0.1439 0.1248 0.1183 0.1267 0.1352 1.2646 1.2300 1.2355 2.3973 3.3418 3.0044 2.8587 3.0384 3.8927 3.8505 3.9626 3.5535 3.9966 3.9590 3.7427 3.9682 3.9446 4.0687 3.9953 3.9655 3.8853 4.0220 4.0635 3.9221 4.0403 1.0142 0.9937 0.9978 1.0343 1.0184 1.0147 1.0100 1.0113 1.0025 1.0130 1.0208 1.0119 0.9999 1.2646 1.2300 1.2355 2.3973 3.3418 3.0044 2.8587 3.0384 3.8927 3.8505 3.9626 3.5535 3.9966 3.9590 3.7427 3.9682 3.9446 4.0687 3.9953 3.9655 3.8853 4.0220 4.0635 3.9221 4.0403 1.0142 0.9937 0.9978 1.0343 1.0184 1.0147 1.0100 1.0113 1.0025 1.0130 1.0208 1.0119 0.9999 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0932 1.0290 1.0160 0.9898 1.1781 1.0526 0.8927 1.2971 1.7874 1.0485 0.1106 1.6186 1.6084 1.3592 0.8976 0.9780 0.9960 0.9035 0.9679 1.0178 1.3354 1.3489 1.4513 0.9805 1.4268 1.0002 1.3035 1.3354 1.3766 0.9786 1.3742 0.9916 0.9634 1.3943 1.4778 0.9794 1.3986 0.9587 1.3880 0.9716 0.9747 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 -0.024976950 -2653.535374486096 8.38589 -8.01755 0.36833 -14.75777 14.98972 0.23196 -1.75680 2.48479 0.72799 0.84820 2.15596