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 44 45 46 47 48 Cl 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 H H H H H H H 1 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 5 5 5 5 5 5 5 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/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 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 192 Dim 1122 ENuc 2585.5828919075 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 5.960e-06 Time for diagonalization 0.421 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.342 sec Total time needed 0.767 sec 17 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 1 1 1 1 1 1 1 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/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 8 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1513.48928497 2585.58289191 -4099.07217688 -7208.40968650 3109.33750962 -3021.69586682 1508.20658184 2.00350264 96.000518318072 96.000518318072 192.001036636144 -124.315621747059 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 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.0793 -524.0631 -522.9976 -394.1878 -393.7166 -391.9134 -283.8067 -282.6056 -281.6763 -281.3887 -281.3615 -281.0875 -280.4256 -280.1667 -280.0461 -279.9924 -279.9822 -279.9398 -279.9262 -279.8890 -279.8817 -279.7645 -279.7511 -279.7090 -279.4768 -260.3782 -199.2141 -198.9821 -198.9749 -33.1018 -32.5515 -30.9707 -28.9848 -27.6178 -27.2432 -26.3325 -26.0388 -25.0045 -24.1432 -23.8763 -23.6215 -23.1513 -22.5141 -22.2461 -21.7987 -21.5392 -20.1242 -19.9978 -19.8697 -19.2844 -19.0060 -18.8316 -18.4123 -17.5813 -17.0562 -16.7695 -16.2980 -15.9590 -15.8494 -15.6129 -15.5295 -15.4307 -15.1646 -15.0969 -14.9582 -14.8075 -14.6459 -14.4728 -14.4164 -14.0401 -13.9441 -13.8474 -13.7555 -13.6678 -13.6242 -13.4917 -13.3994 -13.1990 -12.7683 -12.7238 -12.6245 -12.3597 -12.1189 -11.9301 -11.7741 -11.5386 -11.4660 -10.9877 -10.8216 -10.2864 -10.2291 -10.0197 -9.6841 -9.5984 -8.9107 -8.6977 1.3534 1.4656 1.6870 2.6546 2.9659 2.9883 3.2830 3.3765 3.5846 3.6653 3.9683 4.0040 4.0796 4.1878 4.2836 4.4509 4.5504 4.6121 4.8852 4.9794 5.0051 5.1226 5.1415 5.3747 5.4837 5.5813 5.7684 5.8436 5.9190 5.9554 6.0217 6.0419 6.1609 6.2172 6.4883 6.6851 6.8398 6.9266 7.1295 7.2091 7.2519 7.5254 7.5608 7.6822 7.7263 7.9915 8.1644 8.2255 8.2688 8.3269 8.5539 8.6190 8.7836 8.9111 8.9761 9.1492 9.4158 9.4995 9.5670 9.6949 9.7870 9.9178 9.9863 10.0864 10.2327 10.3963 10.5328 10.5721 10.6000 10.7840 10.8810 10.9928 11.1628 11.2898 11.3598 11.4131 11.5089 11.6527 11.8288 11.8408 11.9565 12.0661 12.1665 12.2671 12.3730 12.4622 12.6229 12.6653 12.7263 12.7810 12.9844 13.0173 13.1004 13.3349 13.3691 13.5252 13.5626 13.5873 13.6820 13.8381 13.8647 13.9768 14.0089 14.1113 14.1625 14.3872 14.4249 14.5344 14.5788 14.6091 14.7959 14.8953 14.9644 15.1578 15.1819 15.3381 15.4312 15.5094 15.5613 15.6021 15.7142 15.8369 15.9550 16.0415 16.1426 16.2699 16.3937 16.4842 16.5503 16.7317 16.8908 16.9380 17.1382 17.1965 17.3691 17.4146 17.6048 17.7191 17.7951 18.0046 18.1097 18.2382 18.3518 18.4540 18.5922 18.6565 18.8999 19.0070 19.0247 19.1462 19.3282 19.5013 19.6862 19.8489 19.9646 20.0496 20.3226 20.5388 20.6952 20.8804 21.0145 21.2269 21.4355 21.5807 21.6382 21.8778 21.9650 22.1915 22.2798 22.3152 22.4561 22.5561 22.6279 22.7748 23.0316 23.1502 23.2564 23.3782 23.4460 23.8494 23.8951 24.0186 24.2006 24.2752 24.3449 24.6097 24.7704 25.0185 25.1419 25.2688 25.3966 25.4798 25.6080 25.8528 26.0520 26.0576 26.1852 26.2862 26.5958 26.6633 26.9236 27.0200 27.1264 27.2361 27.4713 27.6872 27.8692 27.9614 28.1833 28.4073 28.5262 28.6717 28.9927 29.0389 29.1120 29.2495 29.4019 29.5638 29.7044 29.8672 30.1548 30.2220 30.2620 30.3541 30.5944 30.6892 30.7377 30.8834 30.9914 31.0542 31.2031 31.3748 31.5367 31.7925 31.9388 32.0829 32.1757 32.2268 32.3817 32.4837 32.5545 32.6747 32.8734 32.9185 33.0850 33.3238 33.3828 33.5216 33.7708 33.8112 34.0358 34.0630 34.0994 34.4359 34.4664 34.5796 34.8949 35.1256 35.2304 35.3302 35.5665 35.8099 35.9148 35.9408 36.0946 36.2587 36.3044 36.6791 36.6946 36.7703 36.9973 37.2386 37.3663 37.5286 37.6155 37.6851 37.8655 38.0258 38.1291 38.2057 38.3497 38.4189 38.4988 38.6463 38.8544 38.9852 39.1661 39.1993 39.3767 39.4100 39.6148 39.6235 39.7236 39.8466 40.1214 40.3078 40.4914 40.5521 40.7596 40.8587 41.0778 41.0973 41.3165 41.4193 41.5410 41.8174 41.9366 42.1231 42.1700 42.4811 42.6307 42.6855 42.9417 43.0003 43.0409 43.1858 43.3869 43.5456 43.6782 43.7966 43.8591 43.8843 44.0904 44.1723 44.3158 44.4245 44.6092 44.6385 44.7639 44.9775 45.0440 45.1029 45.4993 45.5594 45.9722 46.0187 46.1889 46.2302 46.2877 46.4345 46.6917 47.0338 47.1039 47.2633 47.3760 47.5166 47.7723 47.9040 48.1164 48.1580 48.2581 48.3431 48.6622 48.7369 49.0663 49.1992 49.2758 49.3383 49.4528 49.5168 49.7052 49.9285 50.0929 50.5106 50.5896 50.7920 51.0632 51.2820 51.3854 51.4980 51.6218 51.7093 51.9501 52.2722 52.4859 52.6608 52.7280 52.9890 53.0459 53.1285 53.2561 53.6194 53.8751 54.1025 54.1983 54.6259 54.9653 55.1056 55.2645 55.5227 55.5461 55.8304 56.2282 56.3915 56.7172 56.9442 57.0823 57.2004 57.4057 57.7922 57.9324 58.0015 58.2423 58.4058 58.6925 58.7663 59.2015 59.3665 59.7238 59.9519 60.1090 60.2633 60.4137 60.4533 60.7915 60.8816 61.1739 61.3155 61.5966 61.7287 62.1415 62.1909 62.4329 62.6575 62.8255 63.2539 63.5503 63.8434 64.0422 64.3986 64.4926 64.6843 64.8997 65.0600 65.2613 65.2895 65.4057 65.6948 65.9145 66.0793 66.1392 66.3873 66.6396 66.7780 66.9661 67.1080 67.6756 67.7370 68.3057 68.3129 68.5572 68.6152 68.8605 69.0636 69.3763 69.4255 69.8760 70.1780 70.3870 70.7251 70.8574 71.5484 71.5849 71.6949 72.3470 72.3800 72.8176 72.9340 73.3087 73.4254 73.6212 73.7897 74.3126 74.3796 74.4837 74.6122 74.8382 74.9789 75.1948 75.4117 75.6230 75.8329 76.0142 76.2860 76.4556 76.6139 76.9588 77.1712 77.3868 77.4769 77.5990 77.7681 78.0915 78.2253 78.3609 78.4881 78.5598 78.7753 78.9567 79.1657 79.2307 79.3074 79.5671 79.6368 79.7056 79.9165 80.1049 80.1944 80.3396 80.4296 80.5156 80.7289 80.8743 81.1678 81.2277 81.4626 81.5786 81.6933 81.8066 82.0341 82.1066 82.2955 82.5108 82.6885 82.8328 82.8753 83.0485 83.1400 83.3189 83.4393 83.5848 83.8545 83.9142 83.9749 84.2956 84.3741 84.5313 84.6685 84.7193 84.9932 85.2335 85.3257 85.3644 85.4965 85.8242 85.9803 86.1118 86.2291 86.3457 86.4455 86.5511 86.7162 86.7632 86.8492 87.0334 87.2481 87.3411 87.4698 87.6697 87.8622 87.9098 88.0229 88.1326 88.5111 88.6433 88.7743 88.8557 88.9672 89.0864 89.3685 89.5438 89.6075 89.7880 89.8349 89.9213 90.0315 90.2573 90.3162 90.4357 90.6544 90.7077 90.8363 90.9659 91.1955 91.2941 91.3119 91.4190 91.6195 91.7642 91.8980 92.0613 92.1758 92.2841 92.3921 92.4186 92.7223 92.7533 92.9245 93.0881 93.2455 93.3824 93.4393 93.6105 93.7362 93.9055 93.9334 94.0984 94.1928 94.5050 94.5670 94.6415 94.7998 94.9139 95.0783 95.2649 95.4415 95.6523 95.7216 95.7766 95.8350 96.0575 96.1042 96.2378 96.5880 96.7865 96.9567 97.1043 97.2529 97.3237 97.5832 97.6924 97.8253 98.0140 98.1249 98.2613 98.3411 98.4186 98.5805 98.6145 98.7115 98.8747 98.9785 99.1059 99.2447 99.2690 99.5865 99.6504 99.7690 99.9313 100.0697 100.2261 100.5118 100.6288 100.8907 101.0400 101.1876 101.5145 101.5360 101.7462 101.8573 102.0570 102.2852 102.3697 102.6513 102.8553 103.0168 103.0862 103.2599 103.3994 103.6883 103.8179 103.9701 104.0867 104.2079 104.3608 104.5258 104.6395 104.6927 104.9284 105.0710 105.2109 105.4084 105.5646 105.5998 105.9951 106.1160 106.2807 106.3557 106.4475 106.7454 106.8350 107.0242 107.1501 107.3147 107.7083 107.8060 107.8512 108.1833 108.2509 108.5253 108.8388 108.9970 109.0939 109.2066 109.3330 109.5058 109.6867 109.7442 109.8038 110.1059 110.1875 110.4654 110.5987 110.7087 111.0201 111.0972 111.2196 111.4425 111.5270 111.6949 112.1983 112.2290 112.3170 112.4642 112.6930 112.8797 112.9241 113.1565 113.3112 113.4096 113.5880 113.8874 113.9161 114.3349 114.3973 114.6207 114.7769 114.8661 115.0216 115.1391 115.2175 115.3289 115.4168 115.6217 115.8456 115.9313 115.9945 116.1000 116.2133 116.4217 116.6375 116.6933 116.9315 117.0067 117.1246 117.2342 117.4154 117.5789 117.6999 117.7352 117.8940 117.9847 118.2933 118.4475 118.5508 118.7040 119.0889 119.1539 119.2724 119.4983 119.7103 119.8002 119.8840 119.9328 120.1727 120.3316 120.5464 120.6530 120.9351 121.2847 121.3922 121.6927 121.8969 122.0941 122.1808 122.4003 122.6165 122.7341 122.7522 122.8870 123.0569 123.4354 123.6241 123.8228 124.0014 124.1064 124.1572 124.3848 124.6486 125.1408 125.4412 125.6046 125.8324 126.0017 126.4822 126.7689 127.0039 127.0986 127.2133 127.5335 127.7198 128.0186 128.3509 128.6271 128.7269 129.1235 129.2635 129.6229 129.7605 129.8978 130.2891 130.3991 130.5644 130.8546 131.1112 131.3467 131.4486 131.8490 131.8996 131.9453 132.1151 132.2604 132.4674 132.5709 132.8356 133.0852 133.1980 133.4662 133.6582 133.8282 134.0588 134.2770 134.5865 134.8090 135.0367 135.1333 135.3957 135.6116 135.7465 135.9569 136.0612 136.3220 136.4555 136.6795 136.8363 137.2086 137.5128 137.7257 137.9716 138.4401 138.4576 138.6963 138.9712 139.0408 139.3801 139.5136 139.7423 139.8177 140.1525 140.4416 140.5401 140.8108 141.0542 141.1570 141.6712 141.8120 142.1284 142.2069 143.0123 143.3067 143.4393 143.6583 143.8861 143.9921 144.0620 144.3877 144.5324 144.6250 145.0175 145.1689 145.5164 145.8110 145.9696 146.1345 146.3159 146.5106 146.6556 147.0187 147.2550 147.4709 147.5139 147.8814 148.0384 148.0818 148.3952 148.4421 148.4719 148.8513 149.0420 149.1340 149.7121 149.8386 150.0245 150.5508 150.6365 150.8517 151.0446 151.0758 151.3822 151.4610 151.6034 151.9508 152.2543 152.3163 152.4518 152.9811 153.6375 153.8508 153.9584 154.0735 154.1227 154.7177 154.8751 155.0760 155.3213 155.4048 155.7871 155.9435 156.2324 156.5986 156.6802 156.9429 157.3432 157.3967 157.6616 157.8600 158.0139 158.3664 158.8365 159.0482 159.2016 159.4712 159.7630 160.3920 160.6417 160.8496 161.1388 161.4730 161.5836 162.1774 162.4933 162.8783 163.0872 163.6967 164.2735 165.0563 165.4000 166.7123 167.2472 168.5538 169.3342 170.0109 171.2202 171.5707 171.9778 173.7163 176.4187 177.2080 177.5782 178.5463 178.6908 179.4063 184.2903 185.1226 188.6946 190.7529 191.7217 194.2436 196.1070 197.3522 199.2791 203.7867 205.8145 222.1379 223.4341 225.3729 227.6064 230.2719 296.5874 297.8811 313.6561 620.0632 626.9504 627.5945 628.3264 632.2006 634.3798 635.7912 637.9323 639.1736 640.2614 642.6334 643.6956 646.4071 647.1426 648.2671 648.4736 650.2214 651.3613 655.9317 715.6750 884.3546 904.3835 909.6674 1203.9136 1216.9613 -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 44 45 46 47 48 Cl 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 H H H H H H H -0.080953 -0.335261 -0.362111 -0.008048 0.037294 -0.282957 0.245757 0.074213 0.093837 -0.226497 -0.308504 -0.339536 -0.359646 -0.097927 0.239546 -0.140082 0.103997 -0.217628 0.023028 -0.219768 -0.176128 -0.064231 -0.136650 -0.126674 0.106308 0.067175 0.088721 0.097017 0.103584 0.080972 0.118518 0.102768 0.118355 0.102723 0.106807 0.125145 0.101099 0.114567 0.091647 0.040073 0.087492 0.094360 0.171898 0.134883 0.109319 0.129632 0.129321 0.119268 0.123277 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 Cl 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 H H H H H H H 17.0810 8.3353 8.3621 7.0080 6.9627 7.2830 5.7542 5.9258 5.9062 6.2265 6.3085 6.3395 6.3596 6.0979 5.7605 6.1401 5.8960 6.2176 5.9770 6.2198 6.1761 6.0642 6.1366 6.1267 5.8937 0.9328 0.9113 0.9030 0.8964 0.9190 0.8815 0.8972 0.8816 0.8973 0.8932 0.8749 0.8989 0.8854 0.9084 0.9599 0.9125 0.9056 0.8281 0.8651 0.8907 0.8704 0.8707 0.8807 0.8767 17.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0810 -0.3353 -0.3621 -0.0080 0.0373 -0.2830 0.2458 0.0742 0.0938 -0.2265 -0.3085 -0.3395 -0.3596 -0.0979 0.2395 -0.1401 0.1040 -0.2176 0.0230 -0.2198 -0.1761 -0.0642 -0.1366 -0.1267 0.1063 0.0672 0.0887 0.0970 0.1036 0.0810 0.1185 0.1028 0.1184 0.1027 0.1068 0.1251 0.1011 0.1146 0.0916 0.0401 0.0875 0.0944 0.1719 0.1349 0.1093 0.1296 0.1293 0.1193 0.1233 1.2241 2.0256 2.1259 3.0400 3.1893 3.1395 4.1423 3.9582 3.8980 3.7735 3.9412 3.9547 3.9109 3.8754 4.2880 3.8887 3.5470 3.9263 4.0616 3.9883 3.9452 4.0497 3.9749 3.9659 3.8703 1.0018 0.9944 1.0181 1.0273 1.0085 1.0189 1.0111 0.9987 1.0017 1.0056 0.9950 1.0097 1.0123 1.0157 1.0280 1.0096 1.0073 0.9815 1.0118 1.0120 1.0031 1.0184 1.0153 1.0144 1.2241 2.0256 2.1259 3.0400 3.1893 3.1395 4.1423 3.9582 3.8980 3.7735 3.9412 3.9547 3.9109 3.8754 4.2880 3.8887 3.5470 3.9263 4.0616 3.9883 3.9452 4.0497 3.9749 3.9659 3.8703 1.0018 0.9944 1.0181 1.0273 1.0085 1.0189 1.0111 0.9987 1.0017 1.0056 0.9950 1.0097 1.0123 1.0157 1.0280 1.0096 1.0073 0.9815 1.0118 1.0120 1.0031 1.0184 1.0153 1.0144 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9990 1.0123 0.9791 1.9699 0.9272 0.9211 1.2389 0.9814 1.0597 1.1744 1.7316 1.3372 0.1053 0.9006 0.9750 0.9190 0.9404 0.9526 1.0048 0.9755 0.9099 0.9838 1.0316 0.9743 0.9928 0.9944 0.9903 0.9889 0.9870 0.9859 0.9890 0.9872 0.9113 0.9917 1.0065 0.8677 1.0212 1.0193 1.3493 1.3280 1.6622 0.9684 0.9761 1.4578 1.0017 1.4399 0.9909 0.9922 1.3759 0.9881 1.3599 0.9876 0 24 1 6 1 8 2 14 3 6 3 7 3 14 4 14 4 17 4 18 5 18 5 21 6 7 6 9 6 10 7 8 7 11 7 12 8 25 8 26 9 13 9 27 9 28 10 29 10 30 10 31 11 32 11 33 11 34 12 35 12 36 12 37 13 15 13 38 13 39 15 16 15 40 15 41 16 19 16 20 17 21 17 42 18 43 19 22 19 44 20 23 20 45 21 46 22 24 22 47 23 24 23 48 -0.035044359 -1513.524329330841 31.03324 -29.33383 1.69942 14.00118 -12.61134 1.38983 -0.07862 -0.43145 -0.51007 2.25385 5.72882