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 2511.2076153296 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 6.293e-06 Time for diagonalization 0.387 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.314 sec Total time needed 0.709 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1513.49087504 2511.20761533 -4024.69849037 -7059.08077499 3034.38228462 -3021.68512031 1508.19424527 2.00351190 96.000320811575 96.000320811575 192.000641623150 -124.311986170626 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 -2765.3167 -524.0551 -522.9910 -394.2009 -393.7898 -391.9135 -283.8231 -282.8484 -281.6094 -281.4312 -281.2917 -281.0949 -280.4472 -280.3587 -280.2709 -280.2456 -280.2003 -280.1706 -280.1068 -280.0484 -279.9285 -279.8569 -279.7002 -279.6511 -279.4976 -260.6155 -199.4514 -199.2199 -199.2115 -33.0464 -32.5441 -30.9713 -28.9527 -27.8539 -27.2964 -26.5540 -26.0272 -25.2069 -24.2322 -24.1120 -23.6328 -23.4123 -22.3221 -22.0202 -21.9502 -21.6225 -20.3020 -20.2467 -19.8887 -19.2951 -19.0608 -19.0228 -18.4276 -17.7556 -17.0403 -16.9244 -16.4036 -16.0391 -15.8208 -15.7221 -15.6061 -15.4343 -15.3930 -15.0916 -14.8097 -14.7019 -14.6234 -14.5425 -14.3421 -14.3161 -14.0719 -13.9809 -13.9020 -13.8042 -13.6464 -13.5104 -13.3338 -13.1054 -13.0580 -12.8049 -12.5647 -12.4738 -12.3932 -12.0171 -11.9038 -11.7083 -11.6590 -11.2220 -10.8598 -10.2240 -10.1932 -10.0053 -9.8776 -9.6806 -9.0686 -8.7628 1.1202 1.2244 1.7380 2.5822 2.7692 2.8953 3.1355 3.2523 3.4956 3.8251 3.8616 4.0433 4.0868 4.1375 4.2838 4.4369 4.5297 4.7178 4.7750 4.9564 5.0105 5.1239 5.2020 5.2980 5.4314 5.5420 5.6138 5.7317 5.7889 5.8558 6.0526 6.1178 6.2459 6.3144 6.4229 6.6640 6.7261 6.8377 6.9649 7.0273 7.1340 7.2077 7.4392 7.7417 7.7946 7.9577 7.9835 8.1910 8.2451 8.3444 8.5561 8.5849 8.6557 8.7826 8.9055 8.9709 9.1565 9.2462 9.3727 9.4159 9.5038 9.7817 9.9529 10.0184 10.1768 10.2806 10.3212 10.4672 10.5490 10.7380 10.7998 10.9123 10.9998 11.0730 11.2482 11.2987 11.4501 11.4827 11.6179 11.6551 11.7727 11.8644 11.9924 12.1138 12.2653 12.3344 12.4506 12.6603 12.7797 12.8200 12.8998 13.0065 13.1709 13.2234 13.2580 13.3555 13.4741 13.5263 13.5932 13.6825 13.7879 13.8551 13.8713 14.0011 14.0670 14.3410 14.3682 14.4097 14.5957 14.6302 14.6925 14.8448 14.8617 14.9444 14.9962 15.1594 15.3034 15.3259 15.4178 15.6257 15.6841 15.8434 15.8770 15.9728 16.1067 16.2516 16.2981 16.3751 16.5740 16.6511 16.7883 16.8475 16.9268 17.1238 17.1483 17.4058 17.4610 17.5055 17.6537 17.8179 17.8897 18.0555 18.1283 18.2916 18.3991 18.4689 18.5290 18.7184 18.8370 18.9910 19.1494 19.2766 19.4818 19.6913 19.8401 20.2355 20.2911 20.4272 20.6430 20.7166 20.7906 20.9700 21.0632 21.1799 21.4582 21.5127 21.6476 21.8488 21.8887 21.9313 22.1237 22.2197 22.3816 22.5741 22.6752 22.8745 22.9718 22.9930 23.1187 23.4093 23.5280 23.7289 23.8036 23.9011 24.2189 24.2547 24.2757 24.5919 24.6965 24.7658 24.9160 25.2557 25.3150 25.4963 25.6403 25.8078 25.8849 25.9786 26.3332 26.4211 26.5194 26.5730 26.6947 26.9624 27.1426 27.3350 27.6399 27.7321 27.8624 28.1278 28.2720 28.4402 28.4912 28.7599 28.8159 28.9960 29.1670 29.3041 29.4744 29.5332 29.6251 29.7756 29.9337 30.0444 30.3202 30.3922 30.5954 30.6948 30.8557 30.9971 31.2180 31.2957 31.4446 31.5532 31.6397 31.7426 31.7935 31.9447 32.1404 32.3154 32.4184 32.6392 32.7901 32.8336 32.9502 33.0049 33.1454 33.4258 33.5585 33.6872 33.8257 34.0674 34.2337 34.3206 34.4721 34.6040 34.6455 34.8895 35.1632 35.2631 35.2993 35.4554 35.5709 35.8301 36.0022 36.1666 36.4052 36.5060 36.5874 36.6456 36.9263 37.0287 37.0900 37.2838 37.3452 37.4000 37.5586 37.7188 37.8652 38.0880 38.1947 38.2527 38.4898 38.5262 38.7007 38.8364 38.9277 39.0282 39.1456 39.2273 39.3117 39.4854 39.6787 39.7037 39.9185 39.9896 40.1914 40.3192 40.5584 40.7336 40.9099 40.9878 41.1537 41.2586 41.4057 41.6358 41.8655 41.9903 42.1360 42.3915 42.5574 42.6326 42.7670 42.8249 43.1280 43.2530 43.3088 43.3802 43.6731 43.7017 43.8708 43.9268 44.1004 44.3005 44.3128 44.4003 44.4411 44.5917 44.7723 44.8640 45.0297 45.0528 45.1753 45.3323 45.3988 45.4975 45.7179 45.8210 45.9318 46.2437 46.4257 46.5348 46.7300 46.8357 46.8896 47.1120 47.4505 47.5995 47.7381 47.7695 47.8979 48.0707 48.1924 48.3298 48.5218 48.8162 48.8552 48.9690 49.1059 49.1700 49.4036 49.6720 49.8660 50.0532 50.2057 50.2963 50.4885 50.7042 50.8480 51.0351 51.2284 51.3844 51.6185 51.7210 52.0133 52.4671 52.5162 52.6991 52.9306 53.0397 53.2820 53.3928 53.6773 53.9274 54.0691 54.4313 54.4635 54.5938 54.9202 55.1496 55.2997 55.6046 55.8631 56.0153 56.4665 56.5648 56.7026 56.8976 57.2116 57.4318 57.6241 57.7926 58.2060 58.2646 58.4286 58.7637 59.0937 59.1828 59.5125 59.5750 59.7735 59.8770 60.0936 60.2319 60.4426 60.5817 60.8197 61.1205 61.3900 61.6148 61.7424 61.9171 62.0648 62.3927 62.7922 63.0839 63.1815 63.4434 63.5186 63.6478 63.9051 64.0204 64.2089 64.5785 64.7168 65.0116 65.2057 65.3932 65.4748 65.7966 65.8648 66.0498 66.3385 66.4001 66.6144 67.0412 67.1444 67.4695 67.5718 67.8761 68.0933 68.1984 68.3034 68.6852 69.0891 69.4015 69.6088 69.7968 70.3139 70.6438 70.7628 71.1196 71.1775 71.6916 71.8277 72.3733 72.5931 72.6973 72.8455 73.2287 73.6682 73.8072 73.9562 74.2741 74.3990 74.5556 74.7274 75.0344 75.3662 75.6315 75.6860 76.0398 76.2870 76.5856 76.6655 76.7450 77.1045 77.1766 77.3735 77.4719 77.6213 77.7812 77.9275 78.0640 78.1364 78.3284 78.5096 78.7336 78.8116 78.9875 79.0494 79.2697 79.3415 79.4350 79.6526 79.7252 79.8589 80.0006 80.1987 80.3194 80.4411 80.6516 80.7297 80.8914 81.0875 81.1979 81.3701 81.6072 81.7269 81.7583 81.9869 82.2887 82.3144 82.3800 82.6254 82.7141 82.8408 83.0416 83.1676 83.2833 83.3465 83.5385 83.6705 83.7838 83.9106 84.0913 84.3402 84.4429 84.5665 84.7594 84.8688 85.0963 85.2961 85.3258 85.5001 85.5718 85.6864 85.8736 85.9907 86.1990 86.2763 86.4560 86.5389 86.7568 86.8631 86.9694 87.1670 87.2792 87.3721 87.5300 87.7805 87.9481 87.9866 88.1235 88.2923 88.5616 88.5971 88.7227 88.8010 88.9959 89.2347 89.3069 89.4170 89.6739 89.7531 89.8959 89.9212 90.0328 90.1034 90.3274 90.4604 90.5697 90.7501 90.8573 90.9944 91.2055 91.2530 91.4758 91.6041 91.7867 91.9745 92.0903 92.1192 92.3407 92.3617 92.4555 92.5318 92.7379 92.9143 93.0061 93.0848 93.1851 93.3793 93.4165 93.6830 93.7322 93.7793 93.9608 94.0524 94.1742 94.2291 94.3901 94.6751 94.7617 95.1221 95.1819 95.3043 95.3958 95.5604 95.6586 95.7004 95.9295 96.0925 96.3586 96.4495 96.6369 96.8163 97.0452 97.1909 97.2411 97.3343 97.5993 97.7906 97.8786 98.0798 98.1608 98.2655 98.2883 98.4861 98.5565 98.6216 98.8349 98.9240 99.1931 99.3300 99.3624 99.4642 99.5700 99.7552 99.8824 100.0645 100.1771 100.4380 100.5563 100.6984 100.9036 101.2781 101.3460 101.4232 101.8206 102.0235 102.0939 102.2319 102.4921 102.6419 102.6474 103.0624 103.3243 103.6164 103.6736 103.7475 103.7569 103.9912 104.2918 104.6071 104.6820 104.7664 104.9068 104.9326 105.1283 105.2168 105.4317 105.6864 105.7467 105.8856 105.9460 106.2020 106.2562 106.4825 106.6704 106.7546 106.8809 107.0392 107.1950 107.4612 107.6586 107.8683 108.0166 108.2422 108.4860 108.5167 108.7358 108.9259 109.1167 109.1240 109.2254 109.3883 109.5409 109.7359 110.0247 110.1778 110.4097 110.7435 110.8355 110.8967 111.0742 111.1481 111.4488 111.6799 111.7344 111.8723 111.9575 112.0415 112.1977 112.4960 112.7669 112.9142 113.0574 113.1774 113.4388 113.5343 113.5997 113.7773 114.0058 114.0629 114.1810 114.3655 114.4909 114.7478 114.7791 114.9464 115.1313 115.2214 115.4814 115.6107 115.7687 115.9663 116.0703 116.2887 116.4881 116.6828 116.7231 116.8372 116.9740 116.9847 117.1410 117.3116 117.3632 117.6040 117.6780 117.8380 117.8669 118.0907 118.2435 118.4507 118.5326 118.7081 118.8110 119.0400 119.1552 119.3093 119.4935 119.5838 119.6598 119.7733 119.8971 120.0322 120.2546 120.7071 120.9022 121.1421 121.3521 121.5892 121.7405 121.9491 122.0583 122.2725 122.5260 122.8352 123.0343 123.1563 123.2303 123.4604 123.6736 124.0302 124.2588 124.4882 124.7210 125.1872 125.3544 125.5149 125.9404 126.1522 126.2685 126.4954 126.8225 127.1963 127.4410 127.6294 127.9777 128.2181 128.3872 128.5881 128.6661 128.7065 128.9480 129.2159 129.3775 129.6078 129.6771 130.0556 130.1759 130.6685 130.7692 130.9770 131.1088 131.2451 131.3869 131.4894 131.7201 131.8375 131.9990 132.2621 132.3544 132.6009 132.8004 132.8847 133.0676 133.4518 133.7085 134.0545 134.3038 134.4687 134.6518 134.7778 134.9727 135.0999 135.3005 135.6939 135.9537 136.0344 136.2204 136.3701 136.6766 136.7263 137.4616 137.7193 137.8118 138.1614 138.2882 138.3943 138.8920 139.0750 139.3204 139.4875 139.5892 139.8781 140.0150 140.1157 140.2854 140.5229 140.9168 141.2249 141.5945 141.6524 142.1319 142.1602 142.4665 142.7414 143.0920 143.2879 143.5057 143.8731 143.9152 144.1849 144.4452 144.6850 144.7251 144.8845 145.2270 145.3272 145.6539 145.8101 146.3047 146.4477 146.5824 146.6120 147.0371 147.2798 147.5773 147.7731 147.7956 147.9207 148.0048 148.2541 148.5440 148.7034 148.8609 149.1053 149.3179 149.3751 149.5730 150.0796 150.3586 150.4770 150.9094 151.1836 151.4088 151.5411 151.6853 151.7904 152.3193 152.4633 152.5565 152.7332 152.8667 152.9837 153.5339 153.7630 154.0829 154.2378 154.3363 154.6484 155.2219 155.4962 155.6448 155.7295 156.0138 156.1646 156.2976 156.6979 156.9361 157.1532 157.4385 157.7158 157.9015 158.1178 158.3543 158.5522 158.8530 159.0444 159.3171 159.4421 159.9623 160.1347 160.3203 160.6296 160.9558 161.4241 161.6100 161.8404 162.0315 162.7515 163.1292 163.6916 165.2545 165.4241 166.4500 167.5221 168.4452 168.7503 170.2980 170.7958 171.2454 171.7828 172.8129 174.7694 176.4604 177.4881 178.4899 178.5695 179.6810 184.1177 184.8679 188.7775 189.7414 191.8617 193.4070 196.4470 196.9168 199.0754 202.5473 205.8349 221.8579 223.0750 224.2569 227.3590 229.8733 295.6987 297.6169 313.1100 618.4343 626.0010 627.4749 628.0361 631.8237 634.0716 635.3648 637.4979 640.3883 640.9203 642.3918 645.0956 646.3399 646.9266 647.4479 647.7076 650.2194 651.2929 655.7137 714.3541 884.4352 903.1506 908.1206 1201.7679 1216.4134 -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 -0.077966 -0.329460 -0.362865 -0.125783 -0.028560 -0.291003 0.374735 0.162745 0.016696 -0.297578 -0.323914 -0.345431 -0.318332 -0.126015 0.312518 -0.137944 0.064148 -0.147299 0.033259 -0.147861 -0.230012 -0.056250 -0.131359 -0.084779 0.050757 0.096024 0.066599 0.095632 0.088176 0.110277 0.108767 0.102555 0.091000 0.122329 0.103680 0.098921 0.124189 0.086669 0.094165 0.073604 0.101373 0.088012 0.160667 0.136527 0.118327 0.115074 0.116638 0.123772 0.124579 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 17.0780 8.3295 8.3629 7.1258 7.0286 7.2910 5.6253 5.8373 5.9833 6.2976 6.3239 6.3454 6.3183 6.1260 5.6875 6.1379 5.9359 6.1473 5.9667 6.1479 6.2300 6.0563 6.1314 6.0848 5.9492 0.9040 0.9334 0.9044 0.9118 0.8897 0.8912 0.8974 0.9090 0.8777 0.8963 0.9011 0.8758 0.9133 0.9058 0.9264 0.8986 0.9120 0.8393 0.8635 0.8817 0.8849 0.8834 0.8762 0.8754 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 -0.0780 -0.3295 -0.3629 -0.1258 -0.0286 -0.2910 0.3747 0.1627 0.0167 -0.2976 -0.3239 -0.3454 -0.3183 -0.1260 0.3125 -0.1379 0.0641 -0.1473 0.0333 -0.1479 -0.2300 -0.0563 -0.1314 -0.0848 0.0508 0.0960 0.0666 0.0956 0.0882 0.1103 0.1088 0.1026 0.0910 0.1223 0.1037 0.0989 0.1242 0.0867 0.0942 0.0736 0.1014 0.0880 0.1607 0.1365 0.1183 0.1151 0.1166 0.1238 0.1246 1.2243 2.0250 2.1339 3.0789 3.2756 3.1577 3.9863 3.9428 3.9929 3.8744 3.9699 3.9204 3.9108 3.8557 4.2753 3.8665 3.5114 3.8902 4.0478 3.9318 4.0017 4.0568 3.9711 3.9618 3.8998 0.9981 0.9846 1.0240 1.0054 0.9946 1.0138 1.0048 1.0047 1.0208 1.0047 1.0023 1.0148 1.0049 1.0128 1.0169 1.0061 1.0112 0.9908 1.0093 1.0064 1.0115 1.0249 1.0117 1.0108 1.2243 2.0250 2.1339 3.0789 3.2756 3.1577 3.9863 3.9428 3.9929 3.8744 3.9699 3.9204 3.9108 3.8557 4.2753 3.8665 3.5114 3.8902 4.0478 3.9318 4.0017 4.0568 3.9711 3.9618 3.8998 0.9981 0.9846 1.0240 1.0054 0.9946 1.0138 1.0048 1.0047 1.0208 1.0047 1.0023 1.0148 1.0049 1.0128 1.0169 1.0061 1.0112 0.9908 1.0093 1.0064 1.0115 1.0249 1.0117 1.0108 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0130 0.9669 0.9897 1.9764 0.8963 0.8914 1.2524 0.9751 1.0912 1.1777 1.7269 1.3547 0.9484 0.9283 0.9472 0.9554 0.9430 0.9791 0.9984 0.9075 0.9784 1.0113 0.9963 0.9863 0.9946 0.9891 0.9919 0.9808 0.9878 0.9886 0.9833 0.9137 0.9978 1.0122 0.8459 1.0278 1.0316 1.3300 1.3312 1.6592 0.9521 0.9736 1.4316 0.9952 1.4630 1.0098 0.9934 1.3777 0.9873 1.3770 0.9746 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 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 -0.032824893 -1513.523699932132 33.80740 -32.68003 1.12737 14.33764 -12.17960 2.15804 1.97914 -1.87670 0.10244 2.43693 6.19418