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:38nClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/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:1.3546,.2951,3.5377;-3.9628,-1.4811,-3.9227;3.9984,-3.4648,.7688;-1.7135,2.7322,1.1016;1.8635,1.9626,-.1499;-.3873,.4703,1.0788;1.4786,1.8372,-1.422;3.541,1.003,-1.1362;.9792,2.5368,.8218;-3.0186,1.4748,1.2223;-.2911,1.722,.9946;-3.2456,.7376,-.0643;-3.6771,1.4112,-1.2021;-3.0388,-.6339,-.1423;.6854,-.4086,1.0115;-3.9006,.7376,-2.3901;-3.2621,-1.3245,-1.3233;3.0964,1.4541,.0052;1.543,-.6313,2.0878;.8672,-1.1789,-.1365;-3.6908,-.6319,-2.443;2.5576,-1.5728,2.0249;1.8865,-2.1066,-.223;2.7284,-2.3011,.8615;2.5139,1.256,-1.9759;.735,3.5584,.526;1.4984,2.5853,1.7805;-3.9063,2.037,1.5186;-2.7688,.7952,2.0362;-3.8299,2.4832,-1.1697;-2.6874,-1.1731,.7272;-4.233,1.2719,-3.2691;-3.0986,-2.3922,-1.3711;3.6127,1.4338,.9529;.1975,-1.0224,-.9714;3.2087,-1.727,2.8737;2.027,-2.676,-1.1307;2.5336,1.0107,-3.026; 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 2775.3604155919 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 6.228e-06 Time for diagonalization 0.430 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.253 sec Total time needed 0.688 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:38nClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/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:1.3546,.2951,3.5377;-3.9628,-1.4811,-3.9227;3.9984,-3.4648,.7688;-1.7135,2.7322,1.1016;1.8635,1.9626,-.1499;-.3873,.4703,1.0788;1.4786,1.8372,-1.422;3.541,1.003,-1.1362;.9792,2.5368,.8218;-3.0186,1.4748,1.2223;-.2911,1.722,.9946;-3.2456,.7376,-.0643;-3.6771,1.4112,-1.202;-3.0388,-.6339,-.1423;.6854,-.4086,1.0115;-3.9006,.7376,-2.3901;-3.2621,-1.3245,-1.3233;3.0964,1.4541,.0052;1.543,-.6313,2.0878;.8672,-1.1789,-.1365;-3.6908,-.6319,-2.443;2.5576,-1.5728,2.0249;1.8865,-2.1066,-.223;2.7284,-2.3011,.8615;2.5139,1.256,-1.9759;.735,3.5584,.526;1.4984,2.5853,1.7805;-3.9063,2.037,1.5186;-2.7688,.7952,2.0362;-3.8299,2.4832,-1.1697;-2.6874,-1.1731,.7272;-4.233,1.2719,-3.2691;-3.0986,-2.3922,-1.3711;3.6127,1.4338,.9529;.1975,-1.0224,-.9714;3.2087,-1.727,2.8737;2.027,-2.676,-1.1307;2.5336,1.0107,-3.026; 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:38nClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/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:1.3546,.2951,3.5377;-3.9628,-1.4811,-3.9227;3.9984,-3.4648,.7688;-1.7135,2.7322,1.1016;1.8635,1.9626,-.1499;-.3873,.4703,1.0788;1.4786,1.8372,-1.422;3.541,1.003,-1.1362;.9792,2.5368,.8218;-3.0186,1.4748,1.2223;-.2911,1.722,.9946;-3.2456,.7376,-.0643;-3.6771,1.4112,-1.2021;-3.0388,-.6339,-.1423;.6854,-.4086,1.0115;-3.9006,.7376,-2.3901;-3.2621,-1.3245,-1.3233;3.0964,1.4541,.0052;1.543,-.6313,2.0878;.8672,-1.1789,-.1365;-3.6908,-.6319,-2.443;2.5576,-1.5728,2.0249;1.8865,-2.1066,-.223;2.7284,-2.3011,.8615;2.5139,1.256,-1.9759;.735,3.5584,.526;1.4984,2.5853,1.7805;-3.9063,2.037,1.5186;-2.7688,.7952,2.0362;-3.8299,2.4832,-1.1697;-2.6874,-1.1731,.7272;-4.233,1.2719,-3.2691;-3.0986,-2.3922,-1.3711;3.6127,1.4338,.9529;.1975,-1.0224,-.9714;3.2087,-1.727,2.8737;2.027,-2.676,-1.1307;2.5336,1.0107,-3.026; -2653.51138499 2775.36041559 -5428.87180059 -9166.40818891 3737.53638832 -5300.74545301 2647.23406802 2.00237127 105.000187583363 105.000187583363 210.000375166726 -168.237093675764 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 -2765.7134 -2765.3317 -2765.2635 -2421.2455 -395.2608 -393.3213 -392.9715 -392.3852 -282.6204 -281.9279 -281.8407 -281.7296 -281.6702 -281.5568 -281.4507 -281.1082 -281.0592 -280.4930 -280.4101 -280.3177 -280.2504 -280.1595 -280.1430 -280.1410 -280.1121 -261.0098 -260.6301 -260.5639 -219.7554 -199.8460 -199.6154 -199.6052 -199.4679 -199.3992 -199.2322 -199.2264 -199.1678 -199.1605 -164.0861 -163.9694 -163.8613 -33.3329 -29.9638 -28.4009 -28.0560 -27.7878 -27.2562 -26.6155 -26.5619 -26.0416 -25.4203 -24.3723 -24.0343 -23.8565 -23.3233 -23.0703 -21.5753 -20.5293 -20.3310 -20.1837 -20.0201 -19.7526 -19.1870 -18.5614 -18.2362 -17.5441 -17.1574 -16.7496 -16.6125 -16.2326 -16.1580 -15.6363 -15.4156 -15.3774 -15.2245 -15.0016 -14.8513 -14.6706 -14.5913 -14.3814 -14.3359 -14.2194 -13.6645 -13.5561 -13.3261 -13.0948 -12.9182 -12.6271 -12.3405 -12.2472 -11.9218 -11.7625 -11.6857 -11.6263 -11.2494 -11.1769 -10.9549 -10.7324 -10.5129 -10.1517 -9.8640 -9.6119 -9.4085 -9.0198 -8.5005 0.7416 0.9801 1.1616 1.3701 1.5057 1.8753 2.3226 2.5961 2.9064 3.1821 3.2211 3.5785 3.7051 3.7827 3.9558 4.0341 4.2496 4.3286 4.4575 4.6482 4.7156 4.9022 4.9646 5.0859 5.3488 5.4094 5.6061 5.6914 5.7323 5.9014 6.0091 6.2251 6.4037 6.5185 6.6976 6.7643 6.9818 7.3470 7.3925 7.4948 7.6619 7.6928 7.8836 8.0802 8.1169 8.2722 8.4716 8.5312 8.6042 8.6977 8.7712 8.8636 8.9771 9.0792 9.0935 9.2962 9.4087 9.5616 9.6385 9.7600 9.9700 10.0445 10.1138 10.2091 10.3102 10.3665 10.6826 10.7098 10.8172 10.8925 11.0259 11.0915 11.2231 11.3291 11.3936 11.4828 11.6222 11.7288 11.8125 11.8998 11.9305 12.1403 12.1920 12.2837 12.3210 12.4193 12.5186 12.5695 12.7670 12.7907 12.8296 12.8764 12.9697 13.0358 13.2521 13.2985 13.3372 13.5313 13.6965 13.7492 13.9065 14.0051 14.1132 14.1454 14.3435 14.4137 14.4799 14.5821 14.7697 14.7832 14.8255 14.9656 15.0663 15.2021 15.5042 15.5868 15.5928 15.8535 15.9253 16.1402 16.2491 16.3696 16.5324 16.6350 16.7957 16.9345 16.9983 17.0746 17.2044 17.2856 17.4315 17.6400 17.7899 17.9091 18.0535 18.1474 18.1801 18.3935 18.4620 18.5623 18.6453 18.8282 18.9079 19.1521 19.3100 19.4237 19.4587 19.6168 19.8870 19.9620 20.1321 20.5169 20.5981 20.7050 20.7691 21.0171 21.0452 21.2693 21.2864 21.3733 21.6648 21.7549 21.9364 22.0711 22.1237 22.2661 22.3548 22.4437 22.6182 22.7291 22.9393 23.0470 23.1316 23.2465 23.4692 23.5966 23.6760 23.8726 23.9189 24.3346 24.3394 24.3872 24.8277 24.8628 25.2630 25.4013 25.4967 25.5523 25.7282 25.8539 26.0497 26.3153 26.6208 26.8494 26.9657 27.1653 27.2800 27.4521 27.7399 27.8473 27.9665 28.1309 28.4315 28.4914 28.8232 28.9140 29.0892 29.2369 29.3577 29.4965 29.7054 29.7969 29.9534 30.1163 30.3017 30.4892 30.7020 30.8350 30.9694 31.0652 31.3370 31.4385 31.5764 31.7006 31.7972 31.8676 32.4330 32.5835 32.6469 32.9099 33.0165 33.1097 33.2916 33.5767 33.6650 33.7687 33.8366 33.9371 34.2315 34.3222 34.6458 34.7234 35.3633 35.5322 35.5867 35.7176 36.0372 36.1022 36.2330 36.4570 36.6223 36.7411 36.8527 37.1342 37.3021 37.3898 37.5022 37.6817 37.8674 37.9244 38.1939 38.2645 38.3660 38.4477 38.4778 38.8071 39.0891 39.1624 39.3040 39.5142 39.5826 39.7071 39.9428 40.0495 40.2543 40.3401 40.5712 40.7719 40.9819 41.1561 41.6915 41.8586 41.9569 42.0091 42.2552 42.4725 42.6420 42.6631 42.7270 42.8593 43.0707 43.2952 43.3993 43.5900 43.7253 43.7943 44.0590 44.1268 44.4179 44.5318 44.6691 44.8385 45.1282 45.2258 45.4403 45.8172 45.9562 46.0310 46.1549 46.1917 46.3609 46.6560 46.8261 46.9487 47.0967 47.1925 47.3134 47.3779 47.6294 47.9374 48.0730 48.3035 48.4813 48.5189 48.7727 49.0693 49.1333 49.2206 49.3821 49.5249 49.6091 49.7826 49.9213 50.1125 50.4966 50.7101 50.7315 50.8805 51.1181 51.2834 51.4128 51.4534 51.5632 51.7582 51.8879 52.2434 52.2760 52.4229 52.5375 52.6023 52.8375 52.8838 52.9245 53.1421 53.2606 53.3241 53.6576 54.1674 54.2141 54.3480 54.5502 54.8122 55.0719 55.1245 55.3175 55.4818 55.6474 55.7364 56.0983 56.1971 56.4307 56.7205 56.8879 57.1449 57.3179 57.7679 57.9574 58.1677 58.2379 58.3488 58.5625 58.7043 58.7890 58.9116 59.2287 59.2488 59.5356 59.5737 59.6847 59.7413 59.8902 59.9615 59.9907 60.0296 60.3521 60.5503 60.9725 61.0964 61.3769 61.5498 61.6532 61.8220 62.1132 62.6779 62.8293 63.0156 63.0915 63.3612 63.3947 63.6466 63.9499 64.1029 64.2891 64.5122 64.6500 64.9571 65.0213 65.1807 65.2227 65.3291 65.4812 65.7769 65.8837 65.9990 66.1243 66.2603 66.3743 66.7389 66.8365 67.1861 67.2036 67.4368 67.6794 67.9742 68.1610 68.4071 68.5408 68.8588 68.8985 69.1673 69.6210 69.9275 70.4639 70.9334 71.3960 71.7762 72.5473 72.9545 73.2513 73.3915 73.7927 74.1288 74.3335 74.4621 74.7416 75.1140 75.2170 75.7550 75.9114 76.2242 76.3714 76.5111 77.0082 77.0451 77.2951 77.5104 77.7250 77.8108 78.0516 78.1391 78.2812 78.4498 78.7156 79.1327 79.2191 79.3820 79.5036 79.7961 80.0054 80.0585 80.2607 80.3636 80.4972 80.5594 80.9348 81.0011 81.1072 81.3651 81.5125 81.7615 81.9302 81.9641 82.1067 82.2494 82.3669 82.5793 82.7668 82.8289 83.0485 83.1479 83.2728 83.4055 83.5699 83.7102 83.9279 84.0895 84.2613 84.6250 84.8618 85.0353 85.1170 85.3179 85.4234 85.5382 85.7111 85.8968 86.0289 86.1971 86.2438 86.3879 86.7001 86.7706 87.0857 87.2285 87.3268 87.5014 87.5853 87.7121 87.8840 88.2865 88.3443 88.4010 88.5130 88.8381 89.0325 89.3281 89.5404 89.6188 89.8456 89.9563 90.0089 90.2208 90.3042 90.3910 90.5452 90.7870 91.1268 91.3112 91.3890 91.5190 91.6051 91.8557 91.9117 91.9960 92.1356 92.2389 92.4768 92.5506 92.7300 92.7607 92.9077 93.1878 93.2911 93.4607 93.6736 93.9510 94.0785 94.2481 94.3971 94.5188 94.6724 94.7473 95.0245 95.0883 95.4082 95.4581 95.8773 95.9801 96.1305 96.2564 96.5629 96.6310 96.7066 96.8745 97.2934 97.4889 97.6158 97.7815 97.9230 97.9774 98.3495 98.3779 98.4816 98.6452 98.7550 98.9321 99.1792 99.3931 99.6764 99.8223 100.1681 100.2293 100.5597 100.6799 100.8485 101.2416 101.4017 101.5231 101.8394 101.9992 102.3555 102.4583 102.7059 102.8559 103.0469 103.3047 103.4173 103.5351 103.7108 103.8911 104.0571 104.3282 104.6606 104.9060 105.0446 105.3486 105.4136 105.5761 105.6711 105.8499 106.0029 106.3645 106.3808 106.6820 106.8199 106.9861 107.2395 107.2690 107.5415 107.6528 107.7672 108.2053 108.4177 108.5508 108.7334 108.9364 109.0761 109.2299 109.2966 109.7066 109.8828 109.9291 110.3385 110.5966 110.7087 110.8039 110.9315 111.1782 111.3831 111.7315 111.8873 112.2067 112.4196 112.5733 112.8308 113.0855 113.3962 113.6203 113.7063 113.9958 114.3014 114.3344 114.5843 114.6722 115.1599 115.3132 115.6707 115.8237 115.9426 116.2510 116.5095 116.7737 116.8812 117.2042 117.4135 117.4955 117.6549 117.8488 117.9942 118.1096 118.4441 118.5024 118.7380 118.7679 119.0178 119.0806 119.3972 119.5634 119.7152 119.9447 120.4165 120.7334 120.8238 121.1843 121.3508 121.5381 121.8789 122.0642 122.4573 122.5589 122.9131 123.2832 123.4020 123.5593 123.8184 124.6381 125.0974 125.7936 126.2177 126.4292 126.6354 127.0022 127.7663 127.8769 128.3803 128.7216 129.1223 129.6506 130.2652 130.4058 130.7392 131.0852 131.2290 131.3418 131.6554 131.7407 131.8804 131.9720 132.3924 132.4542 132.6964 133.1510 133.4856 133.5786 133.6228 133.7107 133.9637 134.0663 134.3841 134.7241 135.0485 135.3551 135.4461 136.0285 136.3550 136.6357 136.8172 137.3943 138.0166 138.1032 138.3530 138.5630 139.0818 139.2017 139.5045 139.7848 140.1812 140.9302 141.1200 141.3871 141.6612 141.9606 142.2928 142.7188 143.0827 143.4459 143.8460 143.9775 144.4997 145.0931 145.3010 145.5878 145.8961 146.5245 146.7657 147.2079 147.3415 147.7345 147.8922 147.9677 148.2673 148.7349 148.9131 149.0396 149.2641 149.3835 149.7266 149.9402 150.3723 150.8622 151.2360 151.5822 151.8905 152.4321 152.5452 153.9685 154.3496 154.5099 154.8440 155.5610 155.9570 156.2470 156.3581 156.8558 157.1396 157.6437 157.8013 158.3084 158.5920 159.0027 159.6114 160.2108 160.8237 161.1937 161.6764 162.6913 163.1608 164.4744 165.6244 167.0803 168.8718 170.3067 171.1765 172.4064 175.1532 176.0830 178.5365 183.0953 187.7788 188.3244 189.6497 192.5285 196.8392 200.7952 221.6155 221.6444 222.6783 222.9186 222.9669 223.5225 223.7472 223.9091 224.6055 227.2808 227.4001 227.6263 229.1443 229.6705 230.4585 247.0518 259.3739 261.8294 294.8871 294.9142 295.5059 297.3833 297.4316 298.3587 312.5287 312.5947 313.1646 548.6279 615.0732 617.0670 622.9752 624.2113 626.1309 632.6321 632.8659 633.7917 634.8971 635.2359 635.7298 637.9599 640.0808 640.3291 648.9132 650.7177 655.2795 712.6779 713.4082 716.7834 879.5035 883.5940 896.6646 901.0092 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 -0.076553 -0.080393 -0.072738 -0.053433 0.116972 -0.286617 -0.300897 -0.315650 -0.143024 -0.089686 0.196111 0.071979 -0.174006 -0.186490 0.219694 -0.107685 -0.126309 0.044225 -0.096264 -0.197136 0.073976 -0.107114 -0.109594 0.100773 0.056247 0.121628 0.136549 0.142137 0.118477 0.109168 0.117684 0.121767 0.124867 0.145864 0.135839 0.115563 0.121077 0.132990 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 17.0766 17.0804 17.0727 16.0534 6.8830 7.2866 7.3009 7.3157 6.1430 6.0897 5.8039 5.9280 6.1740 6.1865 5.7803 6.1077 6.1263 5.9558 6.0963 6.1971 5.9260 6.1071 6.1096 5.8992 5.9438 0.8784 0.8635 0.8579 0.8815 0.8908 0.8823 0.8782 0.8751 0.8541 0.8642 0.8844 0.8789 0.8670 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 -0.0766 -0.0804 -0.0727 -0.0534 0.1170 -0.2866 -0.3009 -0.3157 -0.1430 -0.0897 0.1961 0.0720 -0.1740 -0.1865 0.2197 -0.1077 -0.1263 0.0442 -0.0963 -0.1971 0.0740 -0.1071 -0.1096 0.1008 0.0562 0.1216 0.1365 0.1421 0.1185 0.1092 0.1177 0.1218 0.1249 0.1459 0.1358 0.1156 0.1211 0.1330 1.2528 1.2268 1.2312 2.4071 3.2854 2.9917 2.8310 3.0424 3.9432 3.8483 3.9200 3.5825 4.0468 3.9739 3.6825 4.0027 3.9676 4.0597 3.9611 3.9374 3.9381 4.0133 4.0230 3.9088 4.0515 1.0150 1.0067 0.9981 1.0349 1.0191 1.0166 1.0113 1.0104 0.9985 1.0146 1.0220 1.0122 1.0023 1.2528 1.2268 1.2312 2.4071 3.2854 2.9917 2.8310 3.0424 3.9432 3.8483 3.9200 3.5825 4.0468 3.9739 3.6825 4.0027 3.9676 4.0597 3.9611 3.9374 3.9381 4.0133 4.0230 3.9088 4.0515 1.0150 1.0067 0.9981 1.0349 1.0191 1.0166 1.0113 1.0104 0.9985 1.0146 1.0220 1.0122 1.0023 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.0858 1.0159 1.0073 0.9748 1.1987 1.0313 0.8989 1.2782 1.7911 1.0161 0.1055 1.6059 1.6160 1.3569 0.9017 0.9943 1.0004 0.8943 0.9768 1.0100 1.3770 1.3332 1.4751 0.9643 1.4414 0.9850 1.2631 1.3142 1.3879 0.9700 1.3922 0.9792 0.9669 1.3882 1.4559 0.9902 1.3986 0.9639 1.3870 0.9727 0.9791 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 -0.025340431 -2653.536725425119 -7.90412 7.29298 -0.61114 11.81052 -10.88427 0.92625 -1.34635 2.25509 0.90874 1.43431 3.64573