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 2699.8344311805 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 6.241e-06 Time for diagonalization 0.412 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.256 sec Total time needed 0.672 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 cpcm smd true smdsolvent "WATER" 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl S N C H 2.3800 2.4900 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.3s) GEPOL surface points 1314 GEPOL Volume 3098.9425 GEPOL Surface-area 1419.1583 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -2653.53033205 2699.83443118 -5353.36476323 -9015.41772570 3662.05296247 -0.02982652 -5300.75972250 2647.22939045 2.00238020 105.000199401400 105.000199401400 210.000398802800 -168.238094643144 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 -2765.5579 -2765.3775 -2765.3186 -2421.0005 -395.1083 -393.2968 -392.8186 -392.4300 -282.4900 -281.6843 -281.5911 -281.5543 -281.4807 -281.4780 -281.3305 -280.9920 -280.6422 -280.3040 -280.2398 -280.1315 -280.0710 -280.0098 -280.0085 -279.9277 -279.9016 -260.8558 -260.6774 -260.6203 -219.5086 -199.6915 -199.5118 -199.4615 -199.4524 -199.4516 -199.2816 -199.2752 -199.2260 -199.2187 -163.8367 -163.7221 -163.6174 -33.2950 -29.7459 -28.3158 -27.9352 -27.7067 -27.1599 -26.5402 -26.4267 -25.9223 -25.2437 -24.2094 -23.8635 -23.6919 -23.1272 -22.9272 -21.3465 -20.4174 -20.1368 -19.9771 -19.8801 -19.6148 -18.9738 -18.3805 -18.0397 -17.3004 -16.9004 -16.5923 -16.3416 -16.0937 -15.9859 -15.4495 -15.1792 -15.1440 -15.1335 -14.8910 -14.6493 -14.4402 -14.3700 -14.2532 -14.1111 -13.8700 -13.4395 -13.4168 -13.1084 -12.9333 -12.6196 -12.4394 -12.1814 -12.1339 -11.9385 -11.7241 -11.5589 -11.4810 -11.2733 -11.2166 -10.8776 -10.7491 -10.7045 -10.1367 -9.6483 -9.4074 -9.3936 -8.8864 -8.3829 0.8396 1.1865 1.2867 1.4000 1.7082 2.0918 2.5038 2.8938 3.0785 3.3206 3.5425 3.8094 4.0041 4.2012 4.2692 4.4305 4.5928 4.6727 4.7778 4.9191 5.0631 5.2153 5.3695 5.4808 5.6292 5.7414 5.8444 5.9806 6.0160 6.2181 6.2474 6.4920 6.5812 6.6777 6.8852 7.1192 7.3715 7.4241 7.5404 7.7437 7.8686 7.9174 8.0396 8.1604 8.3122 8.4099 8.4821 8.5591 8.5845 8.8241 8.9139 9.0291 9.1041 9.1887 9.2617 9.3134 9.5167 9.6236 9.6893 9.7931 9.9407 10.0521 10.2705 10.3472 10.4903 10.5493 10.7214 10.8707 10.9220 11.0797 11.1617 11.2752 11.3275 11.4739 11.5839 11.6088 11.7187 11.7732 11.8714 11.9321 12.0363 12.0763 12.1432 12.2773 12.3159 12.3742 12.4909 12.5700 12.7971 12.8846 13.0126 13.0478 13.1823 13.2685 13.3929 13.5371 13.5955 13.6314 13.7547 13.8703 13.9827 13.9975 14.2640 14.3999 14.4950 14.6142 14.7047 14.7714 14.8081 14.9505 15.0249 15.1654 15.3204 15.4540 15.5607 15.6796 15.9794 16.1083 16.2824 16.3629 16.5261 16.6309 16.7007 16.8185 16.8615 17.0177 17.0457 17.2859 17.3967 17.5002 17.6952 17.7945 17.9598 18.0136 18.1784 18.2435 18.3798 18.5687 18.6274 18.6679 18.8649 18.8928 19.0977 19.3219 19.4976 19.5424 19.8310 19.8502 19.9481 20.1431 20.2870 20.5756 20.6898 20.8012 20.8237 20.9858 21.1681 21.3317 21.4285 21.7197 21.8042 21.8763 21.9581 22.0680 22.1776 22.2673 22.4134 22.5609 22.6973 22.8657 22.9752 23.0063 23.2686 23.4134 23.5730 23.6808 23.8094 23.8947 24.1209 24.3270 24.5789 24.6488 24.7432 24.9125 25.1838 25.2474 25.6458 25.7869 25.9270 26.2843 26.3996 26.5366 26.6444 26.7333 26.8951 27.1266 27.2108 27.6701 27.8197 27.9816 28.0295 28.2275 28.4099 28.7594 29.0604 29.1675 29.2034 29.2302 29.2960 29.4842 29.7549 29.8855 30.1718 30.2785 30.4033 30.5705 30.7126 31.0384 31.0783 31.2142 31.2389 31.3608 31.5559 31.9325 32.1193 32.2607 32.4476 32.6114 32.7208 32.9255 33.0970 33.3806 33.5634 33.6232 33.8080 33.9848 34.2207 34.2489 34.6401 34.7207 34.7407 35.1060 35.3187 35.4311 35.4738 35.7584 35.9493 36.0180 36.1532 36.5642 36.7732 36.9158 37.0851 37.1574 37.3886 37.6042 37.6917 37.9144 38.0134 38.1033 38.1295 38.3647 38.6074 38.7979 38.8215 38.9443 39.2705 39.3241 39.5205 39.6563 39.6649 39.9007 39.9921 40.1228 40.4121 40.6021 40.9223 41.1149 41.2260 41.5711 41.6443 41.7213 41.8747 42.1491 42.3141 42.4998 42.6285 42.6520 42.9588 43.1931 43.2986 43.4471 43.5906 43.8872 43.9844 44.2347 44.2715 44.4914 44.5277 44.6866 44.8457 45.0022 45.3323 45.4431 45.4722 45.6711 46.0410 46.1255 46.2247 46.4708 46.6081 46.7743 46.8497 46.9773 47.1080 47.2795 47.5273 47.7243 47.8500 47.8951 48.1051 48.1714 48.4141 48.4541 48.7645 48.8476 49.1037 49.3487 49.5437 49.6274 49.7122 50.0712 50.2369 50.3314 50.4346 50.5040 50.9721 50.9866 51.1998 51.2875 51.4456 51.5407 51.7369 51.8868 52.0728 52.1618 52.2897 52.4316 52.6598 52.7175 52.8311 52.9714 53.0961 53.2833 53.4956 53.6579 54.0156 54.2531 54.3626 54.4010 54.6024 54.8756 55.0948 55.2087 55.3275 55.6991 55.7989 55.9722 56.0851 56.2755 56.5588 56.9187 57.0129 57.4071 57.5670 57.7212 57.9068 58.0884 58.1210 58.2274 58.6810 58.8022 58.8800 59.0044 59.1884 59.4497 59.5043 59.5301 59.7574 59.8042 59.9332 59.9404 60.1613 60.2924 60.4397 60.5231 61.0358 61.1171 61.3921 61.6302 61.7617 62.0182 62.4706 62.8418 62.8511 62.9561 63.2280 63.4712 63.5784 64.0259 64.1859 64.2484 64.3764 64.4621 64.6814 64.8797 65.0180 65.2448 65.3511 65.4823 65.6776 65.7527 65.8742 66.0298 66.0575 66.1769 66.3823 66.7868 67.0874 67.3787 67.3966 67.4285 67.7541 67.8991 67.9906 68.3256 68.5838 69.0966 69.2100 69.5259 69.9756 70.2508 70.5690 71.4795 71.8127 72.2076 72.8032 73.0800 73.3438 73.6300 73.8126 74.0097 74.3631 74.6251 75.1426 75.3497 75.7756 75.8487 76.1918 76.2657 76.5774 76.8395 77.1234 77.1270 77.4103 77.5544 77.6049 77.9522 78.3293 78.4537 78.5359 78.8997 78.9263 79.0060 79.2272 79.5422 79.6868 79.7901 79.9127 80.0639 80.1390 80.5617 80.6348 80.8507 81.1670 81.2346 81.3933 81.5268 81.6501 81.9031 81.9355 82.0432 82.2278 82.3489 82.4846 82.6433 82.9376 82.9751 83.2451 83.3952 83.6415 83.6814 83.8632 83.9377 84.0209 84.2773 84.3029 84.5283 84.8138 84.9262 85.0676 85.2120 85.3384 85.5174 85.7018 85.8562 86.0701 86.1590 86.3432 86.5512 86.6728 86.8544 87.0112 87.2734 87.4755 87.5314 87.7698 87.9873 88.0376 88.2503 88.4662 88.6083 88.7415 89.0820 89.1765 89.2319 89.5668 89.8173 89.8385 90.0228 90.0809 90.1767 90.3627 90.5805 90.8159 91.0378 91.1249 91.3933 91.4749 91.5339 91.6141 91.7928 92.0164 92.1052 92.3784 92.4183 92.5505 92.5850 92.7202 92.9183 92.9682 93.3605 93.4091 93.6688 93.8013 94.0775 94.2237 94.4049 94.5558 94.6809 94.8669 94.9878 95.1849 95.3819 95.4909 95.8465 96.0525 96.1812 96.3768 96.6231 96.6653 96.7828 96.9017 96.9348 97.3318 97.4658 97.6825 97.8882 97.9994 98.1454 98.2924 98.5305 98.5646 98.8216 99.0500 99.2315 99.4093 99.5990 99.7212 99.9574 100.0351 100.5162 100.7061 100.9217 101.0814 101.2318 101.3507 101.8067 102.1342 102.2442 102.6434 102.7646 102.9478 103.3116 103.3978 103.5611 103.7180 103.8151 103.9808 104.1918 104.5192 104.7019 104.7980 104.9996 105.1145 105.4656 105.5052 105.9069 105.9671 106.0486 106.3749 106.5506 106.6679 106.7746 107.1994 107.3311 107.5428 107.6122 107.9205 108.0387 108.1860 108.4171 108.5007 108.9566 108.9920 109.1247 109.3632 109.4190 109.5279 109.7532 109.9449 110.3695 110.4837 110.5526 110.8344 110.9707 111.0858 111.1507 111.5820 112.0987 112.1856 112.3570 112.4529 112.9009 112.9652 113.2143 113.7027 113.8023 114.0786 114.2085 114.4626 114.6231 114.8598 114.9154 115.2500 115.6269 115.8692 115.9679 116.4060 116.5362 116.9924 117.1343 117.2039 117.3335 117.6732 117.9164 117.9620 118.0141 118.1884 118.3979 118.5248 118.8021 118.9757 119.0391 119.1584 119.4781 119.5425 119.5900 119.8976 120.1773 120.4843 120.6420 120.9557 121.3464 121.6891 122.2040 122.2594 122.3391 122.5982 122.9346 123.2130 123.6298 123.8890 123.9670 124.3350 124.6348 125.7709 126.2304 126.4820 126.7953 126.9619 127.4667 128.0620 128.2675 128.5665 129.3233 129.6531 130.0850 130.3761 130.5493 130.6104 131.2215 131.4611 131.5348 131.6216 131.8105 131.8520 131.9239 132.4378 132.7468 132.9749 133.1590 133.6801 133.7647 133.9271 133.9721 134.1624 134.4351 134.5856 134.9757 135.0932 135.6090 135.7626 136.2572 136.5163 136.9005 137.1440 137.3684 138.0297 138.3248 138.4196 138.8221 139.0410 139.6070 139.8942 140.2859 140.6258 141.1113 141.4622 141.7481 141.8192 142.2029 142.4989 142.9653 143.1647 143.4511 144.1340 144.3396 144.5448 144.8285 145.3963 145.8108 146.0111 146.8808 147.0381 147.4496 147.6047 147.8234 147.9771 148.0746 148.4273 149.0761 149.1254 149.2964 149.6863 150.0335 150.2553 150.6731 150.9644 151.3608 151.4711 151.8596 152.3524 152.6943 152.9999 153.9601 154.4130 154.7239 155.2193 155.6759 156.0334 156.5163 156.8335 157.0986 157.2520 157.9033 158.2746 158.3622 158.8916 159.1994 159.6980 160.1683 161.0095 161.3440 162.4619 162.6936 163.6749 164.5199 165.7005 167.5598 169.2595 170.7959 171.2776 172.7459 175.5237 176.4040 178.8935 183.0573 187.9830 188.6909 190.0285 192.9892 197.0903 200.7932 221.5369 221.5511 222.8569 222.8695 223.2143 223.3852 223.6343 224.2920 224.9504 227.1818 227.3422 227.7776 229.2080 229.4849 230.5710 246.6932 258.7430 262.0860 294.7739 294.8403 295.9215 297.3425 297.3823 298.6680 312.3998 312.4485 313.3722 548.1732 613.7215 616.6772 623.3298 623.9849 625.7227 632.4842 632.9058 633.5099 634.9434 635.3214 635.8666 637.3089 640.3692 641.0217 649.6936 650.8911 655.5068 711.9690 712.9673 717.0965 879.3825 884.0020 896.9185 901.5212 -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 -0.079898 -0.101493 -0.094769 -0.062838 0.119064 -0.319090 -0.339318 -0.390712 -0.106506 -0.038369 0.168622 -0.007595 -0.187266 -0.202890 0.273826 -0.159599 -0.127383 0.074832 -0.109657 -0.260014 0.092692 -0.063014 -0.107257 0.060252 0.056984 0.138085 0.152670 0.146372 0.133538 0.165029 0.142042 0.143018 0.146440 0.170629 0.138252 0.125688 0.146859 0.162774 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 17.0799 17.1015 17.0948 16.0628 6.8809 7.3191 7.3393 7.3907 6.1065 6.0384 5.8314 6.0076 6.1873 6.2029 5.7262 6.1596 6.1274 5.9252 6.1097 6.2600 5.9073 6.0630 6.1073 5.9397 5.9430 0.8619 0.8473 0.8536 0.8665 0.8350 0.8580 0.8570 0.8536 0.8294 0.8617 0.8743 0.8531 0.8372 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 -0.0799 -0.1015 -0.0948 -0.0628 0.1191 -0.3191 -0.3393 -0.3907 -0.1065 -0.0384 0.1686 -0.0076 -0.1873 -0.2029 0.2738 -0.1596 -0.1274 0.0748 -0.1097 -0.2600 0.0927 -0.0630 -0.1073 0.0603 0.0570 0.1381 0.1527 0.1464 0.1335 0.1650 0.1420 0.1430 0.1464 0.1706 0.1383 0.1257 0.1469 0.1628 1.2477 1.2036 1.2088 2.4107 3.3375 2.9475 2.8516 3.0195 3.9089 3.7182 3.9393 3.6681 3.9402 4.0044 3.6258 4.0225 3.9465 4.0563 3.9878 3.9783 3.8135 3.9690 3.9670 3.8524 4.0602 1.0155 0.9999 1.0057 1.0374 0.9967 1.0039 1.0076 1.0034 0.9947 1.0175 1.0174 1.0019 0.9963 1.2477 1.2036 1.2088 2.4107 3.3375 2.9475 2.8516 3.0195 3.9089 3.7182 3.9393 3.6681 3.9402 4.0044 3.6258 4.0225 3.9465 4.0563 3.9878 3.9783 3.8135 3.9690 3.9670 3.8524 4.0602 1.0155 0.9999 1.0057 1.0374 0.9967 1.0039 1.0076 1.0034 0.9947 1.0175 1.0174 1.0019 0.9963 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0706 0.9909 0.9985 0.9050 1.2535 1.0450 0.8957 1.3309 1.7331 1.0118 1.6330 1.5879 1.3675 0.9223 0.9854 0.9872 0.9138 0.9861 0.9663 1.3292 1.3674 1.4767 0.9645 1.4435 0.9902 1.2596 1.2958 1.3664 0.9840 1.3670 0.9822 0.9558 1.3752 1.4496 1.0044 1.3805 0.9695 1.3560 0.9841 0.9664 0 18 1 20 2 23 3 9 3 10 4 6 4 8 4 17 5 10 5 14 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 -0.023993010 -2653.554325056661 -6.80739 6.03913 -0.76826 9.02097 -8.06149 0.95948 0.14828 1.43118 1.57946 2.00137 5.08709