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 40 41 Cl S O O O O O O N N N N 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 H H 1 2 3 3 3 3 3 3 4 4 4 4 5 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 6 6 399.7016999999998 AuxInfo=1/0/N:23,27,21,18,17,16,15,25,14,13,26,24,19,22,20,1,12,11,10,9,6,7,4,5,8,3,2/E:(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,21.1,22.1,23.1,24.1/rA:42ClSOO1O1O1O1ONNN2N2C3C3C3C3C3C3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;s2;;;;s2;;;;s2;s13;s13;s14;s15;s16s17;s3s6s14;s7s9s10;s3;s10s11s12;s21;s8s11;s24;s1s12s25;s8;s15;s16;s9;s17;s18;s10;s21;s21;s23;s23;s23;s25;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 1492 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 214 Dim 1069 ENuc 2978.8030652064 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 6.077e-06 Time for diagonalization 0.515 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.344 sec Total time needed 0.864 sec 17 16 8 8 8 8 8 8 7 7 7 7 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 1 1 399.7016999999998 AuxInfo=1/0/N:23,27,21,18,17,16,15,25,14,13,26,24,19,22,20,1,12,11,10,9,6,7,4,5,8,3,2/E:(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,21.1,22.1,23.1,24.1/rA:42ClSOO1O1O1O1ONNN2N2C3C3C3C3C3C3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;s2;;;;s2;;;;s2;s13;s13;s14;s15;s16s17;s3s6s14;s7s9s10;s3;s10s11s12;s21;s8s11;s24;s1s12s25;s8;s15;s16;s9;s17;s18;s10;s21;s21;s23;s23;s23;s25;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 8 399.7016999999998 AuxInfo=1/0/N:23,27,21,18,17,16,15,25,14,13,26,24,19,22,20,1,12,11,10,9,6,7,4,5,8,3,2/E:(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,21.1,22.1,23.1,24.1/rA:42ClSOO1O1O1O1ONNN2N2C3C3C3C3C3C3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;s2;;;;s2;;;;s2;s13;s13;s14;s15;s16s17;s3s6s14;s7s9s10;s3;s10s11s12;s21;s8s11;s24;s1s12s25;s8;s15;s16;s9;s17;s18;s10;s21;s21;s23;s23;s23;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -2109.56114954 2978.80306521 -5088.36421475 -8819.51123500 3731.14702025 -4212.63767136 2103.07652182 2.00308340 107.000065467586 107.000065467586 214.000130935172 -155.809775609071 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 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.6585 -2426.3242 -525.2281 -525.0696 -523.4162 -523.3864 -523.3418 -522.8885 -394.0467 -393.7065 -393.1442 -392.9558 -283.9614 -283.7528 -283.5749 -283.3949 -283.1134 -281.5592 -281.3896 -281.1601 -281.0183 -280.5233 -280.4848 -280.4803 -280.3785 -280.3709 -279.7016 -260.9682 -223.9300 -199.8045 -199.5770 -199.5556 -168.3032 -168.2245 -168.1936 -34.0299 -33.8898 -33.7723 -32.6695 -31.5413 -31.4774 -30.7607 -29.3711 -28.5747 -28.5321 -27.6272 -26.7747 -25.1464 -25.1017 -24.7483 -24.2252 -23.2737 -22.5548 -21.9924 -21.6527 -20.9161 -20.4952 -20.2993 -19.4587 -18.9634 -18.8301 -18.5624 -18.2341 -17.7276 -17.2564 -16.9513 -16.8663 -16.7688 -16.4631 -16.2271 -16.1957 -16.1540 -15.8952 -15.7734 -15.4401 -15.3817 -15.1442 -15.0659 -14.9985 -14.8259 -14.4565 -14.1310 -13.9152 -13.5095 -13.4527 -13.3852 -13.1661 -13.1134 -12.9668 -12.8202 -12.5648 -12.2122 -12.1875 -11.8882 -11.6626 -11.5722 -11.4586 -11.1987 -11.1730 -11.0231 -10.7886 -10.6809 -10.5569 -10.4900 -10.0049 -9.9102 -9.3151 0.2133 0.6495 0.9765 1.0361 2.5546 2.9223 3.0244 3.1108 3.3898 3.4241 3.7175 3.8675 4.1604 4.2318 4.3828 4.4799 4.5742 4.5993 4.6579 4.7294 4.9273 4.9865 5.1203 5.3735 5.5451 5.6277 5.6724 5.7687 5.8143 5.9131 6.1470 6.3290 6.5378 6.6992 6.7430 6.9099 6.9856 7.1458 7.3256 7.4316 7.5168 7.6766 7.9061 7.9226 8.0681 8.1504 8.2322 8.3623 8.5316 8.7823 8.8481 8.9331 8.9936 9.0655 9.2560 9.2772 9.3804 9.4960 9.6852 9.7421 9.8618 10.0734 10.1327 10.2426 10.4720 10.5515 10.7406 10.8738 11.0707 11.1040 11.2056 11.2892 11.3168 11.5700 11.6823 11.8676 11.9233 11.9597 12.0107 12.1311 12.2125 12.4021 12.5045 12.5615 12.6228 12.7500 12.8491 12.9113 12.9650 13.0576 13.2153 13.2951 13.3765 13.4267 13.5430 13.6434 13.7428 13.7817 13.8032 13.9061 14.0603 14.1446 14.1894 14.3388 14.6410 14.7099 14.8425 15.0003 15.1144 15.2198 15.2591 15.3508 15.4731 15.5654 15.6206 15.7399 15.7988 15.9996 16.0701 16.1197 16.5357 16.6327 16.6757 16.7943 16.9697 16.9851 17.2288 17.3185 17.6290 17.7048 17.7905 17.9139 18.0448 18.2768 18.3709 18.4495 18.6479 18.7365 18.8431 18.8970 19.0546 19.2945 19.3983 19.4530 19.5177 19.5752 19.7919 20.0561 20.1217 20.2622 20.2720 20.3987 20.6567 20.7561 20.8120 20.9232 20.9519 21.2029 21.3928 21.5009 21.7333 21.7909 22.0121 22.1772 22.2540 22.3510 22.5196 22.6264 22.7375 22.9180 23.0321 23.1402 23.4556 23.4728 23.6886 23.8212 23.9417 24.0710 24.2955 24.5562 24.6991 24.8413 24.9518 25.0088 25.2274 25.4113 25.6012 25.7867 25.9261 25.9973 26.1714 26.2484 26.4189 26.5975 26.7858 26.9402 26.9703 27.1648 27.4466 27.5977 27.6224 27.7954 27.9181 28.0745 28.3655 28.4743 28.5138 28.7081 28.8573 29.0629 29.1504 29.4401 29.5104 29.5894 29.7797 29.9566 29.9878 30.2541 30.3569 30.5103 30.7063 30.9427 31.0455 31.2255 31.4314 31.5311 31.6988 31.7985 32.0304 32.1653 32.3270 32.4387 32.5874 32.6063 32.6594 33.1117 33.4468 33.7007 33.7419 33.9522 34.1091 34.2107 34.2243 34.5068 34.5887 34.6435 34.8510 35.0142 35.1876 35.4121 35.4656 35.7527 35.9183 35.9991 36.3018 36.6350 36.8360 37.0559 37.1733 37.3825 37.4484 37.6719 37.7760 37.9369 38.1304 38.2182 38.3733 38.5554 38.7400 38.8686 39.0149 39.3084 39.6312 39.8326 39.9139 39.9815 40.1797 40.3568 40.3799 40.7916 40.9116 41.0108 41.1068 41.1793 41.2310 41.3548 41.4826 41.5253 41.7493 41.7786 42.0810 42.3122 42.4301 42.6542 42.6977 42.7481 42.9790 43.0773 43.2187 43.3876 43.4572 43.7806 43.8565 43.9155 44.0554 44.3659 44.4378 44.6609 44.7262 44.9966 45.2194 45.4102 45.4218 45.4704 45.6656 45.8186 45.9943 46.1682 46.3481 46.7409 46.7645 46.9584 47.0904 47.2762 47.4314 47.4867 47.7692 47.8780 47.9058 48.1756 48.4654 48.7717 48.9215 48.9866 49.1138 49.4350 49.5062 49.5347 49.8442 49.9488 50.1782 50.4247 50.5851 50.7944 51.2506 51.3515 51.3963 51.6616 51.8771 52.3448 52.4060 52.4775 52.6306 52.8606 52.9980 53.3953 53.4428 53.6816 53.8871 54.2544 54.6337 54.7191 54.9986 55.2199 55.3273 55.6434 55.8062 56.0683 56.4343 56.4762 56.6318 56.7908 56.8581 57.0690 57.3192 57.3650 57.6533 57.9016 58.0800 58.4233 58.5333 58.7503 58.7727 59.1559 59.2893 59.3891 59.7115 59.9836 60.0965 60.2905 60.5007 60.6352 60.7558 61.0813 61.1658 61.4185 61.5263 61.8094 61.9069 62.2737 62.5654 62.7004 63.0290 63.1109 63.2598 63.6522 63.7880 64.0516 64.2034 64.5011 64.8407 64.9480 65.1227 65.3886 65.5384 65.7479 66.0595 66.2195 66.3392 66.3914 66.5378 66.9178 67.2629 67.3253 67.4241 67.6093 67.7066 67.8679 68.1382 68.4211 68.8584 69.0916 69.3817 69.4536 69.6720 69.9792 70.1178 70.1732 70.3787 70.8247 71.3532 71.6738 71.9189 72.1204 72.5547 72.8839 73.0090 73.4743 73.6578 73.8019 74.1179 74.5277 74.7764 75.1016 75.1722 75.4182 75.6293 75.8893 76.1645 76.3811 76.7074 76.8608 77.2084 77.4343 77.5413 77.9407 78.0180 78.0983 78.2001 78.5424 78.7184 78.8782 79.0381 79.1619 79.2697 79.4668 79.5297 79.6306 79.7557 80.0823 80.2869 80.3993 80.4971 80.6290 80.6464 80.9568 81.1500 81.3131 81.4647 81.5367 81.7243 81.9109 82.2746 82.3124 82.3840 82.6075 82.8110 82.9993 83.0912 83.3421 83.4008 83.5416 83.6742 83.7226 83.8609 84.0890 84.1232 84.2313 84.3848 84.5245 84.5948 84.7492 84.9393 84.9917 85.0316 85.3000 85.4152 85.6545 85.7332 86.0006 86.0670 86.3271 86.4362 86.5757 86.6144 86.6943 86.7298 86.9195 87.0382 87.1992 87.2733 87.5499 87.7558 87.9135 88.0195 88.2949 88.3373 88.5037 88.5816 88.6453 88.8694 89.0707 89.1347 89.2247 89.3642 89.5319 89.6553 89.7883 90.0974 90.1584 90.2265 90.5529 90.6152 90.9142 91.3074 91.3450 91.5831 91.6958 91.8211 92.0057 92.2768 92.3963 92.5695 92.6195 92.6348 92.7226 92.9334 93.3019 93.3385 93.5902 93.6971 93.7407 93.9104 94.0298 94.2555 94.4151 94.5571 94.7756 94.9087 95.1847 95.3706 95.5207 95.6753 95.7301 96.0855 96.2095 96.4002 96.4751 96.5643 96.7134 97.0173 97.0822 97.1495 97.3291 97.5383 97.7948 97.8305 97.9865 98.0685 98.2631 98.4244 98.6518 98.9390 99.3452 99.4960 99.9394 100.0618 100.2179 100.4155 100.4452 100.6261 100.7067 100.9392 101.0950 101.2910 101.4391 101.5794 102.0411 102.1754 102.3290 102.7154 102.8457 103.0027 103.4005 103.5865 103.8354 103.9565 104.2801 104.4350 104.5883 104.6446 104.7936 105.0833 105.1767 105.3955 105.5111 105.7440 105.9520 106.0789 106.1924 106.5780 106.7242 107.0376 107.1065 107.4458 107.6179 107.7393 108.0414 108.3035 108.4715 108.8503 109.0279 109.1615 109.3311 109.4729 109.7256 109.9650 110.1284 110.3153 110.4673 110.9026 111.0424 111.1400 111.1958 111.2096 111.6271 112.1230 112.2219 112.3805 112.4968 112.6504 112.9463 113.0379 113.2363 113.6389 113.7978 114.0050 114.0561 114.1618 114.2876 114.5181 114.6144 114.7148 115.0400 115.2845 115.4913 115.8839 116.0126 116.4879 116.7319 116.8681 117.1454 117.2282 117.4180 117.5008 117.6456 117.8108 118.2357 118.3944 118.6361 118.7951 119.0273 119.3123 119.5253 119.6897 119.8298 120.0658 120.2556 120.5398 121.0243 121.1055 121.3523 121.9266 122.0270 122.2894 122.8778 123.0917 123.2624 123.6722 123.9356 124.0280 124.5062 124.5428 125.2335 125.4465 125.8273 126.2890 126.3450 126.5903 126.8278 126.8784 127.3179 127.3689 128.0462 128.3314 128.7204 128.9109 129.0514 129.1221 129.2083 129.4468 129.6227 129.9376 130.4288 130.6213 130.9698 131.5153 131.8183 131.9854 132.0257 132.8859 133.1646 133.3121 133.3769 133.7180 133.8815 134.0304 134.1823 134.5134 134.8916 135.1778 135.4882 136.0580 136.2597 136.8394 137.0316 137.0389 137.1927 138.1496 138.2445 138.7308 139.1642 139.5271 139.5758 139.8236 140.2877 140.4185 141.2508 141.3618 141.5284 141.6830 141.7706 142.1272 142.3275 142.3842 142.5355 142.6758 142.8394 143.0893 143.1460 143.2531 143.3904 143.4687 143.6091 143.7764 143.9544 144.0602 144.2938 144.5257 144.9328 145.2293 145.3699 145.8673 146.0312 146.4199 146.5279 146.6588 146.7076 146.8344 147.3244 147.4330 147.5049 147.6543 147.8827 148.0201 148.1400 148.5215 148.7486 148.8762 149.0295 149.5158 149.5715 149.7098 150.1886 150.2630 150.8453 151.0103 151.8484 151.9256 152.2108 152.5700 152.7593 152.8968 153.1355 153.2863 153.4467 153.6208 153.9541 154.1789 154.5127 154.5540 155.0885 155.1956 155.5557 155.6958 155.8222 156.1825 156.3627 156.5342 156.8405 156.9064 158.0611 158.5041 159.0262 159.1860 160.0339 160.6792 160.9685 161.7490 162.7856 163.3612 163.5028 164.0157 164.2605 164.7040 165.2600 166.0538 166.6269 166.9816 167.0907 168.1341 169.7651 169.7976 171.1797 171.3826 171.9942 173.7272 173.9923 174.8191 174.9638 175.8712 176.7446 177.2049 177.8293 178.4076 178.7792 179.1020 179.4118 179.9772 180.7101 181.5127 181.9911 182.7969 184.8215 185.1877 185.4629 186.0306 186.5095 186.7199 187.1539 187.8858 188.3250 188.6728 189.0175 190.5099 190.9580 191.3846 191.5945 191.8739 192.4658 193.5793 195.0883 195.7071 196.7288 197.6620 199.2690 201.0255 201.4316 203.6686 206.1450 206.2107 206.5449 214.2108 217.1825 221.1839 222.3718 223.0286 226.2983 228.9147 261.1474 264.1297 277.2023 294.4214 296.4520 312.1640 614.2732 619.6522 621.0136 631.5170 632.2895 634.3451 635.2550 635.6844 637.4694 641.1585 641.5866 643.2734 645.8766 646.5447 647.6455 656.2542 710.2021 886.3081 893.1202 894.0805 905.9882 1194.0943 1199.1384 1199.7541 1201.5008 1208.3407 1208.9391 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 40 41 Cl S O O O O O O N N N N 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 H H -0.038466 0.869777 -0.260444 -0.430638 -0.474535 -0.388673 -0.377146 -0.260624 -0.207845 -0.162056 -0.408898 -0.324208 -0.206202 0.099221 0.039036 -0.193474 -0.142817 -0.092420 0.423967 0.346296 0.012793 0.390942 -0.234309 0.384644 -0.273644 0.184434 -0.133385 0.139181 0.122102 0.212133 0.135931 0.133731 0.172298 0.091826 0.102062 0.095478 0.084436 0.081130 0.133252 0.107742 0.116516 0.130857 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 Cl S O O O O O O N N N N 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 H H 17.0385 15.1302 8.2604 8.4306 8.4745 8.3887 8.3771 8.2606 7.2078 7.1621 7.4089 7.3242 6.2062 5.9008 5.9610 6.1935 6.1428 6.0924 5.5760 5.6537 5.9872 5.6091 6.2343 5.6154 6.2736 5.8156 6.1334 0.8608 0.8779 0.7879 0.8641 0.8663 0.8277 0.9082 0.8979 0.9045 0.9156 0.9189 0.8667 0.8923 0.8835 0.8691 17.0000 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 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 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 1.0000 1.0000 -0.0385 0.8698 -0.2604 -0.4306 -0.4745 -0.3887 -0.3771 -0.2606 -0.2078 -0.1621 -0.4089 -0.3242 -0.2062 0.0992 0.0390 -0.1935 -0.1428 -0.0924 0.4240 0.3463 0.0128 0.3909 -0.2343 0.3846 -0.2736 0.1844 -0.1334 0.1392 0.1221 0.2121 0.1359 0.1337 0.1723 0.0918 0.1021 0.0955 0.0844 0.0811 0.1333 0.1077 0.1165 0.1309 1.2666 5.8342 2.1475 2.0827 2.0151 2.1013 2.1414 2.1766 3.1093 3.1747 2.9921 3.0127 3.9496 3.6709 3.8625 4.0675 3.9773 3.9389 4.1080 4.4077 3.8700 4.1781 3.9285 4.0509 3.9780 4.2325 3.8600 1.0284 1.0207 1.0437 0.9988 0.9981 1.0340 1.0096 0.9963 1.0082 1.0083 1.0141 1.0197 1.0067 0.9951 0.9947 1.2666 5.8342 2.1475 2.0827 2.0151 2.1013 2.1414 2.1766 3.1093 3.1747 2.9921 3.0127 3.9496 3.6709 3.8625 4.0675 3.9773 3.9389 4.1080 4.4077 3.8700 4.1781 3.9285 4.0509 3.9780 4.2325 3.8600 1.0284 1.0207 1.0437 0.9988 0.9981 1.0340 1.0096 0.9963 1.0082 1.0083 1.0141 1.0197 1.0067 0.9951 0.9947 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.1555 1.9312 1.8499 0.9796 0.9139 1.2155 0.8760 1.9424 2.0256 1.2244 0.8784 1.1527 0.8979 1.0904 1.1402 0.9462 1.4120 1.3572 1.4440 1.4685 1.3384 1.4202 1.4293 0.8670 1.4063 0.9480 1.4439 0.9615 1.4387 0.9726 0.9719 0.9596 0.9937 0.9833 0.9877 0.9865 0.9885 1.3366 1.4747 0.9590 0.9730 0.9793 0.9830 0 25 1 3 1 4 1 8 1 12 2 18 2 20 5 18 6 19 7 23 7 26 8 19 8 29 9 19 9 21 9 32 10 21 10 23 11 21 11 25 12 13 12 14 13 15 13 18 14 16 14 27 15 17 15 28 16 17 16 30 17 31 20 22 20 33 20 34 22 35 22 36 22 37 23 24 24 25 24 38 26 39 26 40 26 41 -0.024855230 -2109.586004770331 25.03204 -24.49981 0.53223 20.70842 -19.33037 1.37804 -2.42159 0.86697 -1.55462 2.14455 5.45102