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 2790.3569839024 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 6.447e-06 Time for diagonalization 0.313 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.218 sec Total time needed 0.536 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -2653.50987555 2790.35698390 -5443.86685946 -9196.46122602 3752.59436656 -5300.74548608 2647.23561052 2.00237012 104.999972039682 104.999972039682 209.999944079364 -168.235038539418 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 -2765.4557 -2765.3825 -2765.3133 -2421.1056 -395.3490 -393.4036 -393.1702 -392.4521 -282.6021 -281.9889 -281.8039 -281.7879 -281.7051 -281.5726 -281.3988 -281.1256 -281.0947 -280.4467 -280.4220 -280.2942 -280.1970 -280.1657 -280.1638 -280.1418 -280.1370 -260.7523 -260.6814 -260.6125 -219.6202 -199.5917 -199.5187 -199.4470 -199.3567 -199.3450 -199.2842 -199.2776 -199.2177 -199.2093 -163.9565 -163.8411 -163.7134 -33.3935 -29.9751 -28.4696 -28.0669 -27.8152 -27.2167 -26.6952 -26.5796 -25.9308 -25.3528 -24.3298 -24.0525 -23.7988 -23.3885 -23.0346 -21.5416 -20.6357 -20.4155 -20.1812 -19.9161 -19.7325 -19.2274 -18.5697 -18.2063 -17.7335 -17.0375 -16.7595 -16.4705 -16.3572 -15.9895 -15.7572 -15.6449 -15.3894 -15.2632 -14.9630 -14.7909 -14.6676 -14.5361 -14.4838 -14.3285 -14.0996 -13.6239 -13.5243 -13.4518 -13.1584 -12.8665 -12.6094 -12.4537 -12.0795 -11.9480 -11.6949 -11.6747 -11.4452 -11.2768 -11.2184 -11.0735 -10.6660 -10.5605 -10.2334 -9.8807 -9.5569 -9.3903 -8.9518 -8.5821 0.3930 0.9414 1.1212 1.3206 1.6230 1.9447 2.3284 2.6264 2.8438 3.1377 3.2837 3.5698 3.6249 3.8438 3.9403 4.0978 4.2145 4.4080 4.5274 4.5752 4.6580 4.7720 4.9619 5.0163 5.3727 5.5123 5.6680 5.7496 5.8703 5.9343 6.1825 6.2919 6.3491 6.5534 6.7943 6.9176 7.2787 7.3602 7.4439 7.6241 7.8342 7.8641 7.9777 8.0165 8.1979 8.3562 8.4441 8.4518 8.5628 8.6354 8.6447 8.8129 8.9570 9.0827 9.1736 9.2249 9.4536 9.5532 9.7377 9.7636 9.9440 10.1505 10.2766 10.2958 10.3737 10.5105 10.5309 10.6918 10.9105 10.9728 11.0082 11.1456 11.2805 11.3306 11.4226 11.5838 11.6310 11.7008 11.7739 11.9144 11.9961 12.0843 12.1803 12.2527 12.3162 12.3557 12.4203 12.5283 12.7094 12.7651 12.8786 13.0241 13.1335 13.2091 13.2494 13.4117 13.4245 13.5506 13.6925 13.7653 13.8180 14.0751 14.1475 14.3983 14.4564 14.5093 14.5931 14.6872 14.7677 14.8015 14.8874 15.0634 15.1983 15.3842 15.4920 15.6072 15.9257 16.0227 16.2495 16.3016 16.4364 16.4728 16.5839 16.7175 16.8792 17.0191 17.1548 17.2417 17.4022 17.4865 17.5267 17.6589 17.8683 18.0054 18.0986 18.2763 18.3481 18.4347 18.5312 18.6200 18.8149 18.9692 19.0184 19.3083 19.3433 19.5277 19.6066 19.9880 20.1327 20.1949 20.4248 20.5034 20.6363 20.7390 20.9208 20.9640 21.0257 21.0996 21.3048 21.5677 21.7034 21.7905 21.9061 22.0129 22.0204 22.2301 22.3205 22.5035 22.7073 22.8459 22.9607 23.1035 23.3041 23.4615 23.5832 23.7359 23.7930 24.1080 24.2483 24.3455 24.6448 24.6594 24.9162 24.9403 25.2043 25.3965 25.5850 25.7706 25.8639 25.9332 26.2867 26.3125 26.6025 26.7339 26.8849 27.1648 27.2653 27.5871 27.6394 27.8713 28.0722 28.1600 28.3467 28.4252 28.8088 28.9327 28.9995 29.2412 29.3534 29.4172 29.6875 29.8665 30.0997 30.2397 30.3787 30.4314 30.5725 30.7368 30.8346 30.8397 31.0705 31.2645 31.5216 31.7591 31.8862 31.9895 32.2771 32.4048 32.6966 32.8745 32.9351 33.2759 33.3863 33.5612 33.6514 33.8900 34.1799 34.2863 34.4345 34.5545 34.7432 35.0373 35.1524 35.4920 35.6444 35.9104 36.0884 36.1445 36.5511 36.5660 36.7792 36.9560 37.0720 37.2363 37.3588 37.4488 37.8007 37.8104 37.8794 38.1343 38.2069 38.3604 38.4870 38.5916 38.8265 38.9997 39.1613 39.2175 39.5271 39.7577 39.8112 39.9056 39.9534 40.2032 40.3132 40.5075 40.9915 41.0882 41.2345 41.3484 41.3679 41.7671 41.8485 42.2717 42.3465 42.4562 42.7175 42.8870 42.9889 43.2744 43.3002 43.5204 43.6879 43.8609 43.9784 44.0757 44.2319 44.4132 44.6488 45.0142 45.1495 45.2499 45.4782 45.6000 45.7494 45.8152 46.0874 46.2616 46.4123 46.6039 46.6810 46.8387 46.9310 47.1305 47.2833 47.4198 47.4713 47.7525 47.8968 48.0405 48.1221 48.3072 48.4449 48.6572 48.8513 48.9410 49.2408 49.3452 49.5220 49.8452 49.9108 50.0070 50.0469 50.3479 50.7306 50.7673 51.0020 51.0589 51.2216 51.3403 51.3781 51.5422 51.7197 51.8651 51.9138 51.9917 52.3531 52.4240 52.4598 52.6607 52.7816 52.9951 53.1053 53.1935 53.3572 53.4895 53.7858 53.8669 54.0254 54.4493 54.5269 54.6336 54.8561 54.9547 55.1536 55.3785 55.7765 55.9593 55.9832 56.1945 56.5183 56.7313 56.9067 57.1347 57.4415 57.5714 57.7910 57.9894 58.0718 58.2355 58.3040 58.4745 58.6824 59.1417 59.3236 59.4210 59.4923 59.5159 59.7444 59.8932 59.9330 59.9994 60.0580 60.1146 60.3363 60.6446 60.8280 61.1115 61.4484 61.6535 61.8191 62.1485 62.1954 62.5889 62.8001 62.9952 63.1053 63.3887 63.4714 63.5660 63.8985 63.9961 64.3541 64.4180 64.6351 64.8030 64.8779 65.1982 65.2288 65.4111 65.4739 65.7208 65.9157 65.9462 66.2924 66.3270 66.3561 66.6628 66.9003 67.0411 67.2647 67.5548 67.8475 67.8807 68.1870 68.2568 68.5720 69.0455 69.3755 69.5565 69.9003 70.0466 70.2675 70.8925 71.3924 72.0568 72.2304 72.8009 73.0051 73.3477 73.5708 73.8783 74.0901 74.3617 74.5500 75.0382 75.4418 75.6100 75.8358 76.0644 76.4918 76.7618 77.0267 77.3744 77.3927 77.5867 77.6707 77.7445 78.1475 78.2551 78.6192 78.7531 78.9162 79.1957 79.3333 79.5019 79.6863 79.8508 79.9517 80.1723 80.4784 80.5709 80.6456 80.8311 80.9670 81.1032 81.2621 81.3840 81.4841 81.9323 81.9726 82.0543 82.2445 82.4111 82.5358 82.6849 82.9525 83.0318 83.1304 83.3537 83.4397 83.6030 83.6503 83.7392 83.8057 84.0501 84.0854 84.4714 84.5097 84.7622 85.1521 85.2285 85.3085 85.5903 85.7577 85.9069 86.0573 86.1334 86.2715 86.4094 86.5745 86.7850 86.8368 87.0496 87.1956 87.6104 87.7419 87.8995 88.0129 88.2788 88.2899 88.6502 88.7632 88.8599 88.9346 89.2369 89.4056 89.6412 89.7727 89.8151 89.9575 90.0268 90.1981 90.3148 90.4285 90.7262 90.8777 90.9991 91.2751 91.4106 91.6203 91.6972 91.8522 92.0834 92.1189 92.3433 92.4282 92.6598 92.7406 92.8547 93.0797 93.2598 93.4721 93.5002 93.6104 93.9280 93.9952 94.1837 94.2681 94.4042 94.5083 94.7273 94.8835 95.0564 95.1557 95.3300 95.6682 95.9591 96.1924 96.2315 96.4459 96.5122 96.8927 96.9152 97.0487 97.4588 97.6905 97.8345 98.0028 98.1930 98.4201 98.5431 98.8490 98.9572 99.0011 99.1043 99.4589 99.6283 99.7995 99.9616 100.2833 100.4519 100.5541 100.7071 101.0021 101.2209 101.3210 101.7168 101.8922 102.0078 102.3292 102.5121 102.6930 102.9047 103.1437 103.4323 103.5698 103.7317 103.8146 104.0351 104.1115 104.4366 104.5941 104.8096 105.1941 105.3038 105.4007 105.5032 105.7514 105.8935 106.0718 106.4259 106.5051 106.7312 106.9003 106.9514 107.3838 107.4786 107.7613 107.7923 107.8842 108.1170 108.2543 108.7212 108.7778 109.0034 109.1984 109.3126 109.3897 109.8105 109.9506 110.1290 110.3295 110.5682 110.8074 110.8583 111.2832 111.3462 111.5481 111.6675 112.0943 112.2563 112.3773 112.5517 112.8989 113.1943 113.2666 113.4569 113.6455 114.1006 114.2196 114.3046 114.4559 114.8424 115.2511 115.4609 115.6423 115.9073 116.1375 116.3644 116.6427 116.8160 116.9715 117.0682 117.2228 117.3404 117.6698 117.7502 118.1125 118.1610 118.5020 118.5928 118.8939 118.9642 119.0896 119.3230 119.3769 119.4736 119.8869 120.1745 120.3389 120.9358 121.0256 121.2528 121.4595 121.6951 121.7875 122.0206 122.2697 122.7669 123.2231 123.5675 123.6386 123.9932 124.3326 124.9111 125.2200 126.0037 126.2176 126.5045 126.7841 127.3651 127.8668 128.0554 128.1580 128.7632 129.5954 129.9508 130.1453 130.5267 131.1184 131.2953 131.4706 131.5784 131.7098 131.9273 131.9528 132.2009 132.4213 132.4629 132.7120 133.0697 133.2792 133.3706 133.5062 133.7302 133.7685 133.9275 134.5244 134.8700 135.1626 135.4779 135.5880 135.8854 135.9363 136.8189 137.1326 137.4309 137.7412 138.1920 138.3618 138.6764 139.2109 139.3511 139.8142 139.9495 140.0424 140.7886 141.0348 141.3704 141.5121 141.8405 141.8780 142.5572 142.6094 143.3439 143.6583 143.9253 144.2125 144.3367 144.5238 145.6551 146.0904 146.2417 146.5094 146.9361 147.0038 147.3808 147.8304 148.2238 148.3939 148.6561 148.8939 149.3537 149.5282 149.7178 149.8899 149.9971 150.3692 151.2462 151.5894 151.7279 152.0760 152.2885 153.2563 153.4382 154.1454 154.7948 154.9261 155.8419 156.1351 156.5863 157.0301 157.1066 157.2947 157.6110 157.7670 158.2052 158.3664 159.0945 159.4065 160.3643 160.8019 161.0188 161.8316 162.4086 162.6431 163.0382 166.7445 167.4074 168.5541 170.1014 171.2555 172.3915 175.0209 176.2126 178.6856 182.9973 188.6576 189.3011 190.3542 192.1730 196.5891 200.4118 221.5184 221.8004 221.8678 222.8439 222.9552 223.3664 223.3828 223.7852 223.8866 227.2758 227.3410 227.7488 229.0510 229.8138 230.4030 248.3548 259.1759 262.3643 294.7697 294.9604 295.3211 297.2685 297.5555 298.2706 312.4066 312.8884 313.2689 546.9298 612.3293 617.6708 622.6461 626.2652 627.6735 631.9802 632.4756 634.3704 634.9966 635.6911 636.4191 637.8021 640.2730 640.9948 648.6304 650.1162 655.7151 712.8729 713.7600 716.3049 879.3662 884.9703 895.6020 902.0975 -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 -0.059121 -0.083138 -0.073979 -0.084884 0.136028 -0.287298 -0.319893 -0.321479 -0.171598 -0.093186 0.209184 0.039481 -0.158889 -0.183666 0.199819 -0.129105 -0.118184 0.052925 -0.067239 -0.221527 0.086332 -0.085539 -0.109197 0.060820 0.071673 0.145810 0.133641 0.122713 0.138553 0.131709 0.113329 0.123096 0.131054 0.140085 0.161995 0.113805 0.126175 0.129696 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 17.0591 17.0831 17.0740 16.0849 6.8640 7.2873 7.3199 7.3215 6.1716 6.0932 5.7908 5.9605 6.1589 6.1837 5.8002 6.1291 6.1182 5.9471 6.0672 6.2215 5.9137 6.0855 6.1092 5.9392 5.9283 0.8542 0.8664 0.8773 0.8614 0.8683 0.8867 0.8769 0.8689 0.8599 0.8380 0.8862 0.8738 0.8703 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 -0.0591 -0.0831 -0.0740 -0.0849 0.1360 -0.2873 -0.3199 -0.3215 -0.1716 -0.0932 0.2092 0.0395 -0.1589 -0.1837 0.1998 -0.1291 -0.1182 0.0529 -0.0672 -0.2215 0.0863 -0.0855 -0.1092 0.0608 0.0717 0.1458 0.1336 0.1227 0.1386 0.1317 0.1133 0.1231 0.1311 0.1401 0.1620 0.1138 0.1262 0.1297 1.2689 1.2242 1.2299 2.3239 3.2645 2.9448 2.8395 3.0467 3.9901 3.8591 3.8404 3.6099 3.9534 3.9855 3.6149 3.9901 3.9212 4.0777 4.0266 3.9502 3.8799 3.9852 4.0448 3.9154 4.0540 0.9969 1.0007 1.0346 0.9994 1.0088 1.0182 1.0124 1.0092 1.0036 1.0302 1.0247 1.0115 1.0061 1.2689 1.2242 1.2299 2.3239 3.2645 2.9448 2.8395 3.0467 3.9901 3.8591 3.8404 3.6099 3.9534 3.9855 3.6149 3.9901 3.9212 4.0777 4.0266 3.9502 3.8799 3.9852 4.0448 3.9154 4.0540 0.9969 1.0007 1.0346 0.9994 1.0088 1.0182 1.0124 1.0092 1.0036 1.0302 1.0247 1.0115 1.0061 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1318 1.0153 1.0059 0.9693 1.0777 1.0038 0.9056 1.2999 1.8162 0.9750 0.1068 1.6110 1.6195 1.3584 0.8867 0.9929 0.9986 0.8994 1.0139 0.9826 1.3518 1.3544 1.4350 0.9738 1.4317 0.9949 1.3070 1.3186 1.4003 0.9832 1.3407 0.9961 0.9618 1.4040 1.4752 0.9527 1.3711 0.9668 1.3978 0.9721 0.9764 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 -0.026464510 -2653.536340064701 8.59855 -8.70911 -0.11056 -14.37704 13.39719 -0.97985 7.43109 -7.83997 -0.40888 1.06748 2.71332