Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 42 43 Cl Cl O O O N N N C C 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 H H H H 1 1 2 2 2 3 3 3 4 4 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 5 5 5 5 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/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 1514 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 1097 ENuc 2724.3783867144 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 6.231e-06 Time for diagonalization 0.776 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.724 sec Total time needed 1.503 sec 17 17 8 8 8 7 7 7 6 6 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 1 1 1 1 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/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 8 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -2044.66750577 2724.37838671 -4769.04589249 -8218.80709102 3449.76119854 -4083.38846559 2038.72095982 2.00291680 104.999893928104 104.999893928104 209.999787856209 -149.989587441033 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 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.4237 -2765.3901 -525.0869 -524.2505 -523.9047 -394.7123 -392.8264 -391.9322 -283.2491 -282.1544 -282.0011 -281.9827 -281.7333 -281.5105 -281.4044 -281.1974 -281.1663 -280.5422 -280.5029 -280.4962 -280.4741 -280.4329 -280.4276 -280.3665 -280.3664 -280.2090 -279.6538 -260.7230 -260.6921 -199.5598 -199.5327 -199.3256 -199.3194 -199.2981 -199.2803 -33.8888 -33.4916 -32.7468 -31.0091 -28.1230 -27.9615 -27.8554 -26.6316 -26.2845 -26.1889 -25.3972 -24.5199 -24.3547 -23.8233 -23.5360 -23.0215 -22.2232 -21.2575 -20.6241 -20.2810 -20.2469 -20.0047 -19.6479 -19.2737 -19.0354 -18.4365 -17.9242 -17.7842 -17.1701 -16.8693 -16.7694 -16.4825 -16.2388 -15.7579 -15.6486 -15.5297 -15.1998 -15.1675 -14.9942 -14.8443 -14.7194 -14.6307 -14.4399 -14.3555 -14.2614 -13.9951 -13.8644 -13.7935 -13.5987 -13.5305 -13.3621 -12.9802 -12.7796 -12.6567 -12.4846 -12.0252 -11.9160 -11.5940 -11.4372 -11.3552 -11.2044 -10.7265 -10.3679 -10.1445 -10.1191 -10.0362 -9.7100 -9.5305 -9.3378 -8.7620 0.7581 0.9502 1.2665 1.4645 2.4001 2.6342 2.9098 2.9572 3.3392 3.5298 3.7030 3.8743 4.0397 4.2164 4.2530 4.3512 4.3960 4.5692 4.6051 4.8263 4.8487 5.0198 5.1227 5.2055 5.2386 5.3273 5.3684 5.5059 5.5195 5.8137 5.8884 6.0561 6.2757 6.3636 6.4903 6.6290 6.8078 6.9828 7.0937 7.1916 7.3840 7.4476 7.5412 7.5973 7.7056 7.8421 8.0129 8.0502 8.2173 8.3413 8.4596 8.5548 8.6684 8.6726 8.7880 9.0169 9.1434 9.2409 9.4502 9.4908 9.5416 9.6682 9.7532 9.8685 9.9275 10.0906 10.1708 10.3747 10.4789 10.5648 10.5741 10.7091 10.9764 11.0270 11.0881 11.1937 11.3267 11.4093 11.4608 11.5376 11.7463 11.7929 11.8411 11.9732 12.0087 12.1589 12.1813 12.2705 12.3333 12.4624 12.5110 12.6993 12.7781 12.8204 12.9041 12.9364 13.0517 13.1483 13.3328 13.3555 13.4475 13.5810 13.6537 13.7367 13.8237 13.8559 13.9092 14.0257 14.1057 14.2301 14.2390 14.3902 14.5576 14.6099 14.6604 14.8554 14.9166 14.9356 15.0117 15.1303 15.3428 15.4521 15.6050 15.7362 15.8113 16.0438 16.0870 16.2601 16.3311 16.3964 16.4774 16.4956 16.6908 16.8192 17.0156 17.2257 17.2641 17.3730 17.5094 17.6705 17.7717 17.8972 18.0024 18.1352 18.1777 18.3911 18.5433 18.7223 18.9947 19.1609 19.2363 19.4864 19.5608 19.6352 19.7958 19.8211 19.9176 20.0761 20.1567 20.2561 20.3250 20.4689 20.5345 20.7805 20.9834 21.0932 21.1835 21.2612 21.3249 21.4991 21.8102 21.9083 22.0110 22.2606 22.4506 22.5170 22.5861 22.6898 22.7096 22.8476 23.0449 23.3644 23.4256 23.5899 23.7678 23.8308 24.1591 24.1991 24.2860 24.4586 24.5434 24.6680 24.7422 24.9791 25.1196 25.3084 25.4583 25.5699 25.7425 25.9031 26.0017 26.1674 26.5434 26.7331 26.8267 26.8419 27.0093 27.0298 27.1061 27.3061 27.8899 28.0812 28.0974 28.2115 28.3930 28.5735 28.6544 28.7341 28.9247 29.0744 29.2216 29.3821 29.4009 29.5479 29.6143 29.8194 29.9364 30.0864 30.1330 30.2691 30.4289 30.5285 30.6434 30.8838 31.1060 31.2612 31.5003 31.6812 31.7944 31.9617 32.0473 32.2626 32.3520 32.4170 32.7867 32.9111 33.1705 33.2176 33.5308 33.7166 33.8043 33.9715 34.1265 34.2699 34.3841 34.6120 34.6613 34.9252 35.0564 35.2555 35.4673 35.5770 35.7647 35.8838 36.0561 36.1819 36.2471 36.4235 36.5226 36.7666 36.8926 36.9674 37.2861 37.3182 37.4314 37.5286 37.7890 37.9490 38.0144 38.1811 38.2629 38.3298 38.5014 38.7716 38.8603 39.0490 39.0964 39.2718 39.4961 39.6721 39.7327 40.0057 40.0306 40.1615 40.3026 40.5092 40.7130 41.0374 41.2154 41.3205 41.5022 41.5825 41.8030 41.9241 42.0286 42.1353 42.2171 42.3241 42.5216 42.6079 42.7851 42.8987 43.1216 43.2405 43.3509 43.3787 43.4782 43.5353 43.6430 43.7635 43.9943 44.1104 44.2947 44.3583 44.6181 44.7306 44.9908 45.0124 45.1419 45.4694 45.6783 45.8349 45.9161 46.0430 46.2739 46.3942 46.5117 46.7257 46.8172 46.9711 47.1948 47.2197 47.3845 47.6767 48.0228 48.1648 48.3187 48.3773 48.7225 48.8277 49.0766 49.0886 49.3935 49.5523 49.7182 49.9339 50.4194 50.4966 50.5598 50.8614 50.8864 51.2853 51.4863 51.7678 51.8678 52.0541 52.1755 52.2808 52.5221 52.6655 52.7103 52.8265 53.0525 53.1748 53.4774 53.6005 53.9085 54.0210 54.2634 54.4003 54.4838 54.5929 54.8511 54.9638 55.0758 55.5580 55.5723 55.7898 55.8881 56.3714 56.4140 56.5408 56.7691 56.9172 56.9948 57.2716 57.5698 57.6385 57.8824 58.3018 58.3737 58.7636 58.8315 59.1164 59.2160 59.3380 59.4243 59.6314 59.8148 59.8423 60.1653 60.2835 60.5829 60.7275 60.9598 61.1560 61.4245 61.6093 61.7108 62.0746 62.1393 62.4891 62.8135 63.0237 63.1821 63.4518 63.6155 63.9188 64.0011 64.2572 64.4175 64.5574 64.6120 64.7588 64.9808 65.0924 65.3664 65.5257 65.6255 65.7499 65.9081 65.9907 66.3816 66.5750 66.6490 66.8775 66.8972 67.1034 67.3830 67.4621 67.5535 67.8613 67.9705 68.1201 68.4591 68.6589 69.0888 69.3121 69.5079 69.6735 70.3805 70.5549 71.4452 71.6895 72.1387 72.3503 72.5294 72.7507 72.9437 73.2688 73.5045 73.5593 73.9506 74.4444 74.5384 74.7317 74.8248 75.0623 75.1297 75.5369 75.7732 76.0521 76.3594 76.5155 76.5901 76.8359 76.8564 77.0141 77.2317 77.3476 77.4229 77.7263 77.9155 78.0676 78.1813 78.3759 78.5562 78.7727 78.8343 78.9390 79.0799 79.3541 79.4726 79.5589 79.8380 80.0459 80.1291 80.2772 80.4735 80.4956 80.7150 80.7663 80.9610 81.2046 81.3401 81.4330 81.5326 81.6401 81.8011 81.9040 82.1214 82.2548 82.3664 82.4864 82.6265 82.7378 82.9221 82.9890 83.0627 83.3605 83.4959 83.5966 83.7735 83.9045 84.2027 84.3889 84.6041 84.6839 84.8551 84.8739 84.9467 85.0463 85.1257 85.5082 85.6303 85.8051 85.9218 85.9334 86.3234 86.4334 86.7137 86.7828 86.9828 87.0206 87.1672 87.3345 87.5523 87.6378 87.7645 87.8922 88.0562 88.1315 88.3563 88.4133 88.4807 88.5177 88.6664 88.8170 88.9238 88.9883 89.2240 89.2409 89.5015 89.6084 89.7196 89.8912 90.1342 90.3494 90.5282 90.6772 90.8729 91.0039 91.0461 91.1761 91.4400 91.5771 91.6013 91.7365 91.8757 91.9775 92.0340 92.2113 92.4388 92.5801 92.7090 93.0117 93.0374 93.2583 93.4330 93.5636 93.7736 93.8669 93.9494 94.1373 94.4456 94.5427 94.7090 94.8035 94.9447 95.2202 95.4368 95.6874 95.8898 95.9169 95.9828 96.1592 96.2912 96.3984 96.4574 96.8204 97.0163 97.1301 97.1905 97.4150 97.4764 97.6396 97.7929 97.8159 98.0149 98.3240 98.4732 98.5848 98.8019 98.8664 98.9770 99.0358 99.3961 99.5387 99.8525 99.9624 100.1346 100.1712 100.2691 100.6255 100.6840 100.8996 101.1416 101.2832 101.4450 101.5251 101.6335 101.9482 102.2878 102.4751 102.5101 102.7724 103.0123 103.0907 103.1680 103.5343 103.5940 103.8062 103.8428 104.0375 104.3791 104.6060 104.8197 105.0038 105.1760 105.3491 105.4070 105.5330 105.6427 105.7822 105.8576 106.0050 106.1747 106.2767 106.5193 106.5769 106.6892 106.7751 107.0846 107.2353 107.4248 107.6150 107.7803 108.0146 108.2118 108.2522 108.4128 108.5228 108.5727 108.8353 109.0863 109.1947 109.3543 109.5234 109.9588 110.0928 110.2312 110.3405 110.6204 110.9413 110.9863 111.1904 111.5695 111.7115 111.7960 111.9212 112.1961 112.3443 112.4891 112.6291 112.8461 113.0742 113.4127 113.4504 113.6883 113.8876 114.1862 114.3958 114.4315 114.5638 114.5894 114.7606 114.9351 115.0423 115.1822 115.4285 115.5527 115.8284 116.2234 116.3398 116.4345 116.8070 116.9230 117.0849 117.1901 117.3809 117.4346 117.5864 117.7269 118.0772 118.1932 118.4356 118.6619 118.8027 119.0091 119.1496 119.2753 119.4926 119.5518 119.7299 119.8932 120.2216 120.3213 120.5100 120.5936 120.8836 121.3978 121.5797 121.7296 121.9813 122.2244 122.4312 122.6543 122.8184 122.9721 123.7620 123.9954 124.1403 124.2106 124.5790 124.9299 125.6453 125.8474 125.9424 126.2267 126.3063 126.4475 126.9140 127.1335 127.6696 127.8114 128.3058 128.5690 128.9489 129.0829 129.4533 129.8521 130.0580 130.2048 130.3027 130.5052 130.8297 130.9299 131.0703 131.2582 131.3820 131.4597 131.5230 131.6265 131.8800 132.0386 132.2789 132.5144 132.7467 133.0924 133.3349 133.3811 133.6412 133.9252 134.1188 134.5919 134.7371 134.9938 135.4285 135.5285 135.9931 136.0356 136.6399 136.8709 137.1051 137.1546 137.3510 137.6801 137.8495 138.0098 138.1044 138.3212 138.6394 138.9809 139.0253 139.6764 139.9785 140.1513 140.3105 140.7185 140.9963 141.5324 141.9327 142.2449 142.4031 142.6389 142.8331 143.4613 143.4808 143.9154 144.0799 144.2796 144.3394 144.5230 145.3310 145.5431 145.9886 146.2079 146.6920 146.8789 146.9388 147.1927 147.2294 147.4333 147.6011 147.6276 147.9509 148.4169 148.5955 148.9033 149.1122 149.2846 149.7651 149.9482 150.5947 150.6880 150.9557 151.4724 151.5251 151.9951 152.3785 152.9355 153.2118 153.8331 153.8570 153.9318 154.3570 154.7256 154.9650 155.2252 155.4282 155.7405 156.0681 156.3223 156.3495 156.5634 156.6677 156.7909 157.1307 157.2678 157.5389 157.7362 158.2917 158.6787 159.2460 159.8700 160.2397 160.3419 161.1279 161.9798 162.3322 163.2687 165.2128 166.4159 167.1596 167.6329 167.9562 168.3268 169.1376 170.0159 170.8411 171.5268 171.9298 172.2529 172.4644 173.4723 174.6284 176.3606 177.8754 178.7063 179.4522 183.4550 183.6322 185.7187 188.6948 188.8963 189.4888 190.7481 190.8497 192.7783 195.0785 195.2782 196.8454 198.4726 200.6686 201.3852 204.4184 205.7419 206.2043 208.3285 221.4626 222.7317 222.9612 223.3259 224.4373 224.8635 227.1458 228.3337 229.5558 230.3705 294.7293 295.9007 297.2358 300.3181 312.3964 313.4848 614.2579 614.9597 625.8336 628.1123 628.2718 631.8387 632.5973 633.9339 634.2670 635.5431 636.1345 636.3386 638.9496 640.5665 643.2292 647.8344 649.5293 653.2316 653.9907 712.9139 718.4576 877.9098 882.9020 902.0651 1214.5326 1215.1495 1219.3844 -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 42 43 Cl Cl O O O N N N C C 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 H H H H -0.043535 -0.075229 -0.324382 -0.364247 -0.294588 0.108644 -0.291676 -0.338030 0.584870 0.184445 -0.123867 -0.053158 -0.222477 -0.291046 -0.006106 -0.085776 -0.160326 -0.237248 0.247398 0.037844 0.051647 0.235195 -0.169611 -0.206017 -0.107486 -0.091450 0.061926 0.083709 0.133698 0.126503 0.097969 0.085652 0.091690 0.074687 0.101137 0.139624 0.122675 0.130036 0.139311 0.129494 0.136448 0.130968 0.125233 0.125453 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 Cl Cl O O O N N N C C 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 H H H H 17.0435 17.0752 8.3244 8.3642 8.2946 6.8914 7.2917 7.3380 5.4151 5.8156 6.1239 6.0532 6.2225 6.2910 6.0061 6.0858 6.1603 6.2372 5.7526 5.9622 5.9484 5.7648 6.1696 6.2060 6.1075 6.0915 5.9381 0.9163 0.8663 0.8735 0.9020 0.9143 0.9083 0.9253 0.8989 0.8604 0.8773 0.8700 0.8607 0.8705 0.8636 0.8690 0.8748 0.8745 17.0000 17.0000 8.0000 8.0000 8.0000 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 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 1.0000 1.0000 -0.0435 -0.0752 -0.3244 -0.3642 -0.2946 0.1086 -0.2917 -0.3380 0.5849 0.1844 -0.1239 -0.0532 -0.2225 -0.2910 -0.0061 -0.0858 -0.1603 -0.2372 0.2474 0.0378 0.0516 0.2352 -0.1696 -0.2060 -0.1075 -0.0915 0.0619 0.0837 0.1337 0.1265 0.0980 0.0857 0.0917 0.0747 0.1011 0.1396 0.1227 0.1300 0.1393 0.1295 0.1364 0.1310 0.1252 0.1255 1.2808 1.2295 2.0406 1.9904 2.1162 3.3598 2.8807 3.0621 3.8346 3.8669 3.7940 3.9597 3.6218 3.9695 4.0644 3.8982 3.9517 4.0751 3.8467 4.0873 4.0607 3.8233 3.9791 4.0538 3.9850 3.9677 3.9488 0.9962 1.0332 1.0051 1.0014 0.9956 1.0102 0.9989 1.0094 1.0230 1.0297 1.0151 1.0122 1.0015 1.0020 1.0116 1.0106 1.0090 1.2808 1.2295 2.0406 1.9904 2.1162 3.3598 2.8807 3.0621 3.8346 3.8669 3.7940 3.9597 3.6218 3.9695 4.0644 3.8982 3.9517 4.0751 3.8467 4.0873 4.0607 3.8233 3.9791 4.0538 3.9850 3.9677 3.9488 0.9962 1.0332 1.0051 1.0014 0.9956 1.0102 0.9989 1.0094 1.0230 1.0297 1.0151 1.0122 1.0015 1.0020 1.0116 1.0106 1.0090 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.1435 1.0226 1.0311 0.9494 0.9610 0.9460 1.0063 0.9290 1.0653 0.8990 1.3057 0.1042 1.6362 1.6256 1.3638 0.8684 0.8678 0.9173 0.9532 0.9923 0.9861 1.0048 0.9814 1.0140 1.3312 1.3044 0.9892 0.9806 0.9921 1.4410 0.1040 1.4895 0.9591 1.3624 0.9491 1.4098 0.9752 0.9643 0.9755 1.3781 1.4301 1.4374 0.9618 1.4288 0.9698 1.3974 0.9670 1.3971 0.9689 0 14 1 26 2 8 2 9 3 8 3 11 4 18 4 21 5 6 5 10 5 19 6 19 6 20 7 19 7 20 8 10 8 12 9 11 9 13 9 27 10 28 10 29 11 30 11 31 12 14 12 15 13 32 13 33 13 34 14 16 14 17 15 17 15 35 16 18 16 36 17 18 17 37 19 38 20 39 21 22 21 23 22 24 22 40 23 25 23 41 24 26 24 42 25 26 25 43 -0.024763257 -2044.692269030985 24.15594 -24.92607 -0.77013 -4.61467 3.49695 -1.11772 -8.51436 7.28761 -1.22675 1.82957 4.65040