Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 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 38 39 Cl S O O O O O N N N N N N 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 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 399.70499999999976 AuxInfo=1/0/N:26,27,20,19,18,17,25,15,23,24,16,14,22,21,1,9,12,13,11,10,8,5,3,4,6,7,2/E:(1,2)(9,10)(17,18)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,22.1,23.1,24.1/rA:40ClSO1O1O1OONN2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;;;;;;s2;;;;s2s8;s8s9;s1s9s14;s8;s15;s17;s18s19;s5s10s11;s11s12s13;s6s12;s7s13;s23s24;s6;s7;s17;s18;s10;s19;s20;s11;s25;s26;s26;s26;s27;s27;s27;/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 1470 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 212 Dim 1041 ENuc 2949.3843547967 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 2.258e-05 Time for diagonalization 0.326 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.304 sec Total time needed 0.633 sec 17 16 8 8 8 8 8 7 7 7 7 7 7 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 1 399.70499999999976 AuxInfo=1/0/N:26,27,20,19,18,17,25,15,23,24,16,14,22,21,1,9,12,13,11,10,8,5,3,4,6,7,2/E:(1,2)(9,10)(17,18)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,22.1,23.1,24.1/rA:40ClSO1O1O1OONN2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;;;;;;s2;;;;s2s8;s8s9;s1s9s14;s8;s15;s17;s18s19;s5s10s11;s11s12s13;s6s12;s7s13;s23s24;s6;s7;s17;s18;s10;s19;s20;s11;s25;s26;s26;s26;s27;s27;s27;/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 8 399.70499999999976 AuxInfo=1/0/N:26,27,20,19,18,17,25,15,23,24,16,14,22,21,1,9,12,13,11,10,8,5,3,4,6,7,2/E:(1,2)(9,10)(17,18)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,22.1,23.1,24.1/rA:40ClSO1O1O1OONN2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;;;;;;s2;;;;s2s8;s8s9;s1s9s14;s8;s15;s17;s18s19;s5s10s11;s11s12s13;s6s12;s7s13;s23s24;s6;s7;s17;s18;s10;s19;s20;s11;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -2104.50262895 2949.38435480 -5053.88698375 -8752.31046581 3698.42348206 -4202.62083782 2098.11820887 2.00304293 105.999999723895 105.999999723895 211.999999447791 -155.316465040809 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 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.5548 -2426.5735 -525.0571 -525.0421 -523.5521 -523.4769 -523.0412 -395.4605 -394.1173 -393.7631 -392.9794 -392.8012 -392.4932 -284.0670 -283.5303 -283.1869 -283.1303 -282.5011 -282.0922 -281.4332 -281.4012 -281.3918 -281.3477 -280.5803 -280.4221 -280.3263 -280.0060 -260.8566 -224.1446 -199.6998 -199.4615 -199.4430 -168.5184 -168.4479 -168.4105 -34.1144 -33.6577 -33.5068 -32.7706 -32.3746 -31.3078 -30.9446 -29.2130 -29.0737 -28.5764 -27.9677 -26.9282 -26.5220 -25.3449 -24.3340 -24.1674 -23.7702 -22.7506 -22.4631 -21.9247 -21.2118 -20.8010 -20.3045 -19.9897 -19.5597 -19.0179 -18.8232 -18.3360 -17.6346 -17.3104 -17.1468 -16.9530 -16.9306 -16.6880 -16.5552 -16.3692 -16.2834 -16.2614 -16.0921 -15.9255 -15.6181 -15.3293 -15.1038 -14.9601 -14.7855 -14.6745 -14.3958 -13.6867 -13.6145 -13.3904 -13.1328 -13.0953 -12.9920 -12.7913 -12.6247 -12.2702 -12.1504 -11.9811 -11.8617 -11.7689 -11.6294 -11.2627 -11.1064 -10.8791 -10.8296 -10.7663 -10.5731 -10.5183 -9.3089 -9.1413 -8.6522 0.5406 0.8359 1.0861 1.4085 2.5376 2.8989 3.0979 3.2049 3.4368 3.6614 3.7583 3.9426 4.0528 4.2578 4.3504 4.4401 4.5255 4.7941 4.8645 5.0091 5.0361 5.1146 5.2086 5.3176 5.3642 5.5239 5.5778 5.7652 6.0128 6.1227 6.2234 6.3847 6.7240 6.8902 7.0646 7.2137 7.3264 7.3703 7.4321 7.6335 7.7155 7.8042 7.9049 8.0253 8.1080 8.2377 8.3276 8.4083 8.4810 8.6047 8.7606 8.9686 9.1662 9.1923 9.3973 9.4331 9.5794 9.7941 9.9744 10.0676 10.1535 10.2453 10.2888 10.3726 10.6507 10.7636 10.8739 10.9967 11.0425 11.2510 11.4296 11.4604 11.5897 11.6661 11.7505 11.9223 11.9837 12.0142 12.1845 12.2448 12.3470 12.5227 12.5369 12.6819 12.7877 12.9232 12.9824 13.1297 13.1793 13.2357 13.3074 13.3856 13.4983 13.5712 13.7006 13.7753 13.8731 13.9863 14.0159 14.1654 14.3694 14.3801 14.5437 14.5751 14.7328 14.8104 15.0003 15.1406 15.2258 15.4005 15.4962 15.5349 15.7319 15.8641 15.9039 15.9468 16.1367 16.1612 16.5068 16.7283 17.0138 17.1030 17.1909 17.4946 17.5401 17.6366 17.7383 17.7928 18.0378 18.0927 18.3075 18.4084 18.4769 18.6704 18.7739 18.9252 19.0144 19.0964 19.2341 19.3622 19.4596 19.5439 19.6527 19.7171 19.9695 20.0876 20.1977 20.3253 20.4608 20.5278 20.6358 20.6829 20.8989 21.0612 21.0918 21.2417 21.3456 21.3991 21.6143 21.8067 21.8345 22.0169 22.1574 22.3233 22.4620 22.5362 22.8108 22.9633 23.1476 23.3130 23.4173 23.6685 23.7386 23.8651 24.0139 24.1324 24.3455 24.4929 24.6906 24.7780 24.8982 25.0033 25.1407 25.3447 25.5627 25.6756 25.7372 25.9022 26.2125 26.2874 26.3335 26.4741 26.6484 26.7639 27.1926 27.4160 27.5637 27.6067 27.7015 27.7927 28.0367 28.3939 28.5249 28.6212 28.7624 28.9628 29.0665 29.2008 29.3289 29.4361 29.6269 29.9610 30.1760 30.2359 30.3681 30.9176 31.0143 31.1571 31.4009 31.5710 31.7075 31.8767 32.1120 32.2231 32.2793 32.5049 32.5848 32.7405 32.8857 32.9727 33.0104 33.1612 33.4558 33.6829 33.7633 33.9624 34.0962 34.2500 34.4186 34.7170 34.8231 35.0274 35.1951 35.3101 35.4950 35.5756 35.7164 36.4741 36.6709 36.8710 36.9789 37.1675 37.2528 37.4923 37.7306 37.9234 37.9560 38.1890 38.3152 38.3584 38.7404 38.8907 39.0475 39.2154 39.4404 39.6422 39.6966 39.8014 39.9954 40.1357 40.3504 40.4212 40.6420 40.8044 40.9807 41.1328 41.2172 41.3040 41.5269 41.6494 41.7319 41.8804 42.1376 42.1539 42.2880 42.5744 42.7148 42.8464 42.8882 43.1091 43.1914 43.5112 43.5481 43.7344 43.7588 43.8363 44.2143 44.3171 44.6747 44.7526 44.8330 45.0318 45.2123 45.5761 45.6821 45.9535 46.1103 46.2462 46.4512 46.5177 46.8152 47.0074 47.1038 47.1727 47.2884 47.5031 47.6792 47.7819 47.9353 48.0492 48.1906 48.5123 48.8133 48.9386 49.1214 49.2091 49.3202 49.4718 49.6791 49.9881 50.3155 50.6228 50.9714 51.0428 51.1693 51.2412 51.5653 51.7115 51.9019 51.9992 52.2157 52.4554 52.6178 52.6991 52.7572 52.9247 53.0217 53.1774 53.2586 53.4536 53.8600 54.0479 54.1915 54.5261 54.7040 54.8992 54.9308 55.1877 55.4458 55.5632 55.8812 56.2767 56.7413 56.9749 57.0533 57.1847 57.3346 57.4991 57.7642 57.9462 58.2012 58.3167 58.7293 59.1621 59.3242 59.4549 59.6743 59.7766 59.8389 60.0676 60.4532 60.6841 60.7528 61.1203 61.3823 61.5655 61.8045 62.0110 62.2174 62.3727 62.7814 63.1864 63.4535 63.6030 63.7349 64.0525 64.3682 64.4709 64.6162 64.8311 65.0947 65.1799 65.6271 65.7467 66.0145 66.2997 66.4759 66.7594 66.8420 67.0596 67.1836 67.2963 67.4001 67.5924 67.6164 67.9205 68.1768 68.3341 68.4389 68.7534 69.0003 69.2113 69.4423 69.6024 69.8303 69.8943 70.1889 70.4925 70.7310 71.4102 71.6306 71.8083 71.9634 72.0613 72.1722 72.7774 73.3152 73.4937 73.6398 74.1367 74.2552 74.6715 74.7355 75.2326 75.8076 75.8804 76.0143 76.3288 76.5405 76.6897 76.9163 77.1799 77.3731 77.5506 77.6533 77.8464 77.9980 78.0590 78.2292 78.4566 78.6687 78.7530 78.8552 79.0986 79.3957 79.5636 79.7229 79.8156 79.9409 79.9815 80.2048 80.5454 80.7247 80.7961 80.9058 81.1890 81.2293 81.5173 81.5792 81.7069 81.9137 82.1233 82.3791 82.6824 82.7733 83.0175 83.0960 83.3473 83.4058 83.4671 83.5985 83.7839 83.8172 83.9170 84.0168 84.2585 84.3613 84.4131 84.5601 84.6868 84.8422 85.0858 85.2021 85.3487 85.5884 85.7441 85.9471 86.0143 86.1717 86.3493 86.4335 86.6684 86.7682 86.7991 86.9804 87.0320 87.0547 87.4064 87.4516 87.7326 87.7503 87.8407 88.0167 88.1978 88.2552 88.4111 88.4624 88.7249 89.1556 89.2480 89.3969 89.6880 89.9989 90.0926 90.3088 90.3890 90.6061 90.7847 91.1711 91.2691 91.4370 91.8729 91.9295 91.9959 92.0559 92.1419 92.2583 92.3275 92.4071 92.4264 92.6208 92.7711 92.8723 93.0909 93.3142 93.7143 93.8259 93.9359 94.1585 94.3067 94.3587 94.5745 94.7294 94.8205 94.9034 95.3089 95.3492 95.4564 95.6984 95.8133 95.8286 96.0611 96.2573 96.6111 96.8015 96.9920 97.0170 97.1910 97.4270 97.5607 97.6607 97.8265 98.0459 98.1498 98.4174 98.5758 98.6681 98.7435 98.9700 99.3610 99.6650 100.0531 100.2512 100.4886 100.7935 100.9398 101.0497 101.3643 101.5774 101.9632 102.1072 102.3878 102.7001 102.8503 102.9427 103.1006 103.3875 103.5911 103.8560 104.1102 104.1770 104.2130 104.6839 105.0560 105.1861 105.4477 105.5301 105.9332 106.0165 106.1611 106.2093 106.3377 106.5450 106.6339 106.8592 107.0333 107.1637 107.5874 107.7062 107.8086 107.9437 108.1819 108.5443 108.5612 109.2299 109.4559 109.5140 109.7259 109.9130 110.1562 110.6180 110.6559 110.7619 111.1252 111.2351 111.3303 111.6582 111.8314 112.1375 112.6506 112.6998 113.0963 113.4102 113.4654 113.7127 113.7324 113.8330 114.3013 114.4207 114.5276 114.6807 114.8071 114.9393 115.5649 115.7256 115.9041 116.0142 116.4005 116.5716 116.9360 117.1375 117.2264 117.4929 117.8245 117.8468 117.9401 118.0609 118.2839 118.9234 119.3920 119.4534 119.6304 119.7726 120.4328 120.6620 121.0155 121.3799 121.5494 121.7737 122.3472 122.6807 122.9682 123.1450 123.4065 123.6898 124.0483 124.1972 124.4373 124.7377 125.3929 125.6718 125.9963 126.0125 126.4570 126.5326 126.9999 127.2465 127.5015 127.7757 128.2576 128.4188 128.8480 129.0534 129.1894 129.7431 130.0533 130.3800 130.4489 130.6788 130.8938 131.1101 131.6714 131.7851 132.1475 132.3884 132.4968 132.9919 133.2294 133.3313 133.6121 134.1568 134.5042 135.2928 135.4320 135.4736 136.3870 136.7300 136.7853 136.9460 137.3774 137.5352 137.8493 138.2329 138.4736 138.7274 139.1432 139.2005 139.3365 139.7169 139.8889 140.1397 140.3476 140.3966 140.5157 140.9377 141.0127 141.1741 141.5163 141.6529 141.7694 141.8540 142.0904 142.3410 142.5358 142.5644 142.7415 142.9123 142.9996 143.1193 143.3063 143.4029 143.5403 143.7803 143.8579 144.1423 144.3763 144.4067 144.6028 144.8902 145.1097 145.2407 145.5927 145.6939 145.9160 146.0089 146.1624 146.4634 146.6331 146.7879 146.9443 147.2377 147.5042 147.6434 147.9049 148.1030 148.2985 148.4182 148.4587 148.8690 149.1152 149.7714 150.0669 150.4094 150.8738 151.4944 151.7996 151.9570 152.1645 152.1935 152.5114 152.7313 153.0813 153.1563 153.6994 153.9258 154.1485 154.3262 154.6420 154.7262 154.9837 155.0908 155.5229 155.8612 155.9149 156.0904 156.5628 157.1377 157.9394 158.0809 158.4810 159.3449 159.8268 160.4617 160.7384 161.0031 161.4008 162.0918 162.3177 163.5020 163.6752 163.9117 164.7090 165.4012 166.3734 166.4584 167.3540 168.0322 168.0788 168.2899 170.6100 170.9489 171.1727 172.3360 172.8485 173.5553 173.8442 174.4372 174.8754 176.0045 176.4738 176.8369 176.9429 177.6855 178.7766 179.8023 180.1729 181.8897 183.4221 184.7315 184.9042 185.2216 186.1606 186.6289 186.8322 187.2173 187.9703 188.2305 188.4901 188.7641 189.1614 190.4373 190.7365 191.2237 191.3919 192.1000 193.1658 195.7219 196.9032 197.4031 200.9169 201.0310 201.4200 205.4847 206.8212 207.3374 213.7397 217.1901 222.0031 223.0014 223.7889 226.6090 229.9004 260.1905 264.3353 277.2198 295.1699 298.6614 312.8665 617.5074 623.2324 628.2765 629.9223 631.2749 633.9195 635.0435 636.5711 641.3724 642.1767 643.7420 645.3698 646.2782 647.8684 652.7592 715.2526 886.4425 887.6656 892.8922 894.7212 905.5577 906.5715 1192.8451 1199.4894 1200.1944 1207.7326 1209.4441 -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 38 39 Cl S O O O O O N N N N N N 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 -0.026883 0.840906 -0.446471 -0.448131 -0.402188 -0.261387 -0.262332 0.032802 -0.275303 -0.213274 -0.164226 -0.426231 -0.406658 -0.179043 0.196480 0.138907 0.016002 -0.184078 -0.149034 -0.084866 0.357742 0.365352 0.397281 0.385349 -0.298110 -0.114826 -0.125395 0.165218 0.135456 0.196035 0.132257 0.134694 0.168251 0.130238 0.095893 0.109756 0.128070 0.108261 0.108825 0.124664 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 Cl S O O O O O N N N N N N 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 17.0269 15.1591 8.4465 8.4481 8.4022 8.2614 8.2623 6.9672 7.2753 7.2133 7.1642 7.4262 7.4067 6.1790 5.8035 5.8611 5.9840 6.1841 6.1490 6.0849 5.6423 5.6346 5.6027 5.6147 6.2981 6.1148 6.1254 0.8348 0.8645 0.8040 0.8677 0.8653 0.8317 0.8698 0.9041 0.8902 0.8719 0.8917 0.8912 0.8753 17.0000 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 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 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 -0.0269 0.8409 -0.4465 -0.4481 -0.4022 -0.2614 -0.2623 0.0328 -0.2753 -0.2133 -0.1642 -0.4262 -0.4067 -0.1790 0.1965 0.1389 0.0160 -0.1841 -0.1490 -0.0849 0.3577 0.3654 0.3973 0.3853 -0.2981 -0.1148 -0.1254 0.1652 0.1355 0.1960 0.1323 0.1347 0.1683 0.1302 0.0959 0.1098 0.1281 0.1083 0.1088 0.1247 1.2946 5.9130 2.0434 2.0514 2.1108 2.1643 2.1521 3.5011 3.1251 3.0722 3.1632 2.9770 2.9729 3.7563 4.0060 4.2273 3.9175 3.9832 3.9198 3.9326 4.3826 4.2425 4.0262 4.0582 3.9367 3.8656 3.8754 1.0228 1.0123 1.0784 1.0029 0.9973 1.0356 1.0214 1.0031 0.9955 0.9971 0.9968 0.9966 0.9940 1.2946 5.9130 2.0434 2.0514 2.1108 2.1643 2.1521 3.5011 3.1251 3.0722 3.1632 2.9770 2.9729 3.7563 4.0060 4.2273 3.9175 3.9832 3.9198 3.9326 4.3826 4.2425 4.0262 4.0582 3.9367 3.8656 3.8754 1.0228 1.0123 1.0784 1.0029 0.9973 1.0356 1.0214 1.0031 0.9955 0.9971 0.9968 0.9966 0.9940 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 1.2235 1.8799 1.9085 0.9789 0.9660 1.9930 1.2132 0.8861 1.2035 0.8892 1.1036 1.1522 1.1703 1.4966 1.4656 1.1577 0.8880 1.1027 1.1218 0.9494 1.4366 1.3079 0.1061 1.4985 1.3470 1.4211 1.2216 1.6005 0.9533 1.5963 0.9762 1.2444 0.9781 0.9720 1.4014 1.3801 0.9779 0.9756 0.9796 0.9861 0.9780 0.9779 0.9848 0 15 1 2 1 3 1 9 1 13 4 20 5 22 5 25 6 23 6 26 7 13 7 14 7 16 8 14 8 15 9 20 9 29 10 20 10 21 10 32 11 21 11 22 11 29 12 21 12 23 13 15 14 17 16 18 16 27 17 19 17 28 18 19 18 30 19 31 22 24 23 24 24 33 25 34 25 35 25 36 26 37 26 38 26 39 -0.022014021 -2104.524642971996 -12.72455 11.84728 -0.87726 -11.44630 9.89551 -1.55079 5.67274 -5.58947 0.08327 1.78367 4.53373