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 2453.2832522386 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 6.761e-06 Time for diagonalization 0.399 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.345 sec Total time needed 0.748 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1513.49078938 2453.28325224 -3966.77404162 -6943.19452071 2976.42047909 -3021.68593578 1508.19514640 2.00351125 96.000051143617 96.000051143617 192.000102287235 -124.312658981790 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 -2765.2750 -524.1111 -522.9959 -394.2864 -393.8757 -392.0155 -283.8704 -282.7019 -281.6871 -281.5256 -281.3633 -281.2078 -280.6107 -280.2326 -280.1709 -280.1599 -280.0911 -280.0754 -280.0343 -279.8737 -279.8628 -279.8416 -279.7804 -279.7052 -279.6056 -260.5748 -199.4099 -199.1784 -199.1721 -33.1469 -32.5878 -31.0942 -29.0721 -27.7543 -27.3368 -26.4254 -26.0933 -25.0994 -24.1770 -23.9974 -23.7538 -23.2497 -22.5520 -22.2470 -21.9298 -21.6139 -20.3068 -20.2037 -19.9709 -19.4493 -19.1221 -18.6536 -18.4610 -17.6666 -17.0455 -16.8712 -16.3407 -16.0900 -15.9765 -15.6439 -15.5983 -15.4918 -15.3085 -15.1894 -15.0413 -14.8656 -14.6382 -14.5813 -14.5166 -14.2349 -14.1274 -13.9557 -13.8775 -13.6475 -13.6276 -13.4905 -13.2652 -13.1973 -13.0039 -12.7434 -12.6667 -12.5545 -12.2837 -11.9417 -11.8413 -11.6595 -11.5567 -11.1866 -10.9329 -10.3146 -10.2710 -10.0598 -9.7551 -9.7112 -8.9446 -8.9397 1.2459 1.3831 1.8844 2.4724 2.7128 2.9382 3.1620 3.2202 3.4521 3.6229 3.7365 3.9170 4.0225 4.1576 4.3517 4.3637 4.4789 4.6421 4.7480 4.7672 5.0590 5.1193 5.2121 5.2441 5.4459 5.5314 5.5986 5.7422 5.7930 5.8784 6.0236 6.1443 6.2311 6.2735 6.4093 6.6416 6.7464 6.7623 6.9667 7.0163 7.1823 7.3073 7.3790 7.5636 7.6511 7.7282 7.9547 8.0556 8.1554 8.3795 8.4539 8.5999 8.6888 8.7699 8.8495 8.8949 8.9576 9.0547 9.2096 9.4294 9.5152 9.5796 9.6962 9.8753 9.9425 10.0308 10.1311 10.3323 10.3423 10.7097 10.7671 10.9143 10.9813 11.0678 11.1229 11.2900 11.3501 11.4519 11.5974 11.6744 11.7899 11.8273 12.0467 12.1631 12.2601 12.3988 12.4718 12.5070 12.6721 12.6800 12.7641 12.8893 13.0406 13.0855 13.1548 13.3138 13.3773 13.4083 13.4462 13.5884 13.6494 13.6770 13.8001 13.9061 13.9871 14.0876 14.1342 14.1633 14.2829 14.3646 14.4850 14.6163 14.6599 14.7020 14.8594 14.9111 15.1254 15.1558 15.2265 15.4020 15.4419 15.6236 15.7648 15.7936 15.9554 16.0724 16.1496 16.1997 16.3700 16.4772 16.6134 16.7865 16.8905 16.9380 17.0271 17.0752 17.2037 17.3152 17.3654 17.5455 17.6474 17.8168 17.9043 17.9847 18.1709 18.2727 18.3333 18.4825 18.6553 18.9755 19.0910 19.1131 19.4253 19.4705 19.5281 19.8541 19.9172 20.1292 20.2605 20.3755 20.6252 20.7639 20.9253 21.1262 21.2021 21.2432 21.5666 21.7324 21.7575 21.8492 22.0128 22.1448 22.2800 22.3232 22.5354 22.6235 22.7875 22.8852 22.9839 23.2797 23.3228 23.5666 23.6006 23.7495 24.0637 24.1349 24.2149 24.4856 24.5884 24.7011 24.8659 25.1214 25.2386 25.5382 25.5746 25.7066 25.8851 26.2143 26.3307 26.4075 26.5158 26.6448 26.8245 26.9439 27.0299 27.1752 27.4007 27.5927 27.7975 27.8678 28.2076 28.3439 28.3755 28.5537 28.6162 28.8819 29.0796 29.1282 29.3013 29.3802 29.5608 29.6595 29.8010 29.9667 30.1983 30.2695 30.4105 30.6059 30.6574 30.7981 30.8928 31.1824 31.2345 31.4055 31.5100 31.6173 31.7914 31.8793 32.0183 32.1239 32.3420 32.4078 32.5154 32.7574 32.7965 33.1084 33.2241 33.2771 33.5015 33.5335 33.6797 33.7503 33.9303 34.0331 34.0569 34.3431 34.4660 34.6862 34.8568 35.0252 35.2277 35.3672 35.5263 35.7171 35.9002 35.9974 36.0680 36.2159 36.4454 36.5478 36.6689 36.8845 36.9490 37.1379 37.2573 37.3839 37.5700 37.7789 37.8651 38.0092 38.0610 38.3223 38.4284 38.4921 38.5257 38.7181 38.8599 39.0757 39.1448 39.1850 39.3370 39.3909 39.6131 39.6697 39.8813 39.9544 40.1454 40.3448 40.5089 40.7547 40.8791 41.0687 41.2094 41.5764 41.6658 41.7112 41.7909 41.8754 41.9497 42.1217 42.1866 42.4638 42.6114 42.6630 42.7675 42.7944 43.0350 43.1706 43.3274 43.4472 43.5659 43.6972 43.9089 43.9890 44.1387 44.2130 44.2839 44.3278 44.3736 44.6066 44.7427 44.9188 45.0711 45.2412 45.3363 45.6259 45.7643 45.9885 46.1613 46.1843 46.2948 46.4533 46.7230 46.8207 47.0484 47.1917 47.4392 47.5519 47.6253 47.7055 47.7636 48.1105 48.1356 48.2186 48.5432 48.6787 48.7482 48.8882 49.1432 49.2227 49.4461 49.6832 49.7700 49.8683 49.9939 50.2777 50.3048 50.7265 50.9773 51.0807 51.3018 51.4280 51.4827 51.5719 51.8377 52.1098 52.3456 52.5503 52.6178 52.8252 52.8686 53.0425 53.1701 53.3998 53.6904 54.0775 54.3963 54.4629 54.5827 55.0303 55.0710 55.5530 55.6756 56.1117 56.2632 56.3187 56.5465 56.7124 57.0861 57.3964 57.5422 57.6839 57.9271 58.0107 58.4288 58.5465 58.6225 58.9068 59.1603 59.3975 59.5647 59.7376 59.8407 60.0172 60.0379 60.1715 60.7711 61.0177 61.2754 61.4976 61.8297 62.0029 62.1386 62.5382 62.7629 62.9425 63.0459 63.3242 63.4395 63.8107 64.0207 64.2515 64.4237 64.4889 64.7859 64.9643 65.1723 65.2722 65.3888 65.7125 65.7566 66.0936 66.1395 66.3416 66.8153 66.8658 67.0945 67.2083 67.4884 67.6328 67.9233 68.2662 68.4968 68.8605 68.9823 69.3452 69.9019 70.1371 70.4545 70.8109 71.1379 71.2988 71.4123 71.6664 71.9469 72.2043 72.5511 72.8304 72.9385 73.1664 73.3255 73.5885 73.7352 73.8892 74.1426 74.4355 74.7186 74.7743 75.0787 75.2441 75.5583 75.8066 76.2768 76.4179 76.4756 76.6722 76.8388 77.0140 77.2550 77.3156 77.5265 77.6315 77.7515 77.8559 78.1254 78.2060 78.4563 78.5099 78.7421 79.0369 79.0814 79.1081 79.3401 79.5412 79.6624 79.7279 79.8405 79.9711 80.0571 80.1319 80.3254 80.5412 80.7203 80.8708 81.0690 81.1792 81.3018 81.4304 81.6039 81.6414 81.9587 82.0769 82.2415 82.3785 82.4095 82.4889 82.6864 82.8130 83.0320 83.1310 83.4019 83.4655 83.8035 83.8251 83.8680 83.9253 84.2642 84.3434 84.4780 84.6503 84.7181 84.8861 84.9838 85.2495 85.3539 85.4785 85.5937 85.8182 85.9777 86.0913 86.2646 86.5294 86.6438 86.8236 86.9445 86.9599 87.0846 87.2993 87.5061 87.5774 87.7013 87.9017 88.0285 88.0543 88.2699 88.2925 88.3901 88.6161 88.7446 89.0733 89.1929 89.2751 89.4645 89.5563 89.6834 89.8871 89.9359 90.0765 90.2753 90.4268 90.5519 90.7305 90.7810 90.8396 90.9567 91.1490 91.3129 91.4302 91.5511 91.6712 91.7837 91.9254 91.9357 92.0749 92.1944 92.3099 92.4869 92.6417 92.7885 92.9855 93.1695 93.2491 93.3743 93.4680 93.6201 93.7119 93.8505 93.9050 94.0666 94.1677 94.3105 94.5669 94.6722 94.8186 95.0849 95.0983 95.4182 95.5216 95.6461 95.8197 95.9389 96.0542 96.1842 96.4199 96.5129 96.5443 96.7623 96.8834 97.0103 97.1400 97.3006 97.3632 97.5556 97.8484 98.0199 98.1516 98.2451 98.4065 98.4458 98.6106 98.6612 98.8792 99.0639 99.1471 99.2521 99.4985 99.5915 99.6567 99.8912 100.0049 100.0815 100.4166 100.4980 100.7988 100.9696 101.0690 101.2718 101.3837 101.5290 101.8213 101.8767 102.1888 102.3581 102.5646 102.6586 102.7824 103.1367 103.1754 103.4060 103.5825 103.6904 103.8221 104.0048 104.1171 104.2961 104.4672 104.5551 104.7020 104.7791 105.0715 105.1931 105.3083 105.5228 105.6734 105.7071 105.7580 105.9242 106.0390 106.1710 106.4111 106.5258 106.7336 106.8969 107.2230 107.3041 107.4900 107.6784 107.7402 107.9207 108.2357 108.5797 108.7787 108.8031 108.9424 109.1945 109.4118 109.4817 109.5910 109.6427 109.7368 109.9426 110.1485 110.3167 110.6929 110.7765 110.9284 110.9690 111.1948 111.2982 111.7325 111.9338 112.0883 112.1839 112.2555 112.6009 112.7130 112.7590 113.0578 113.1998 113.3037 113.4650 113.5681 113.7213 113.8649 114.2407 114.3014 114.4453 114.5347 114.6976 114.9455 115.0071 115.1346 115.2948 115.3642 115.5233 115.6054 115.6542 115.9811 116.1706 116.4279 116.5235 116.7642 116.9351 116.9452 117.0831 117.2176 117.2815 117.4455 117.6330 117.6648 117.8491 118.0916 118.2760 118.3248 118.7297 118.7939 118.8821 119.0224 119.1135 119.2674 119.4958 119.5958 119.6957 119.8925 120.0486 120.2344 120.4579 120.5593 120.8739 121.0845 121.1318 121.3181 121.6550 121.7267 121.9533 122.1822 122.4149 122.5212 122.8570 122.9618 123.1716 123.3390 123.5547 123.7528 124.0601 124.1837 124.5071 124.6130 124.8473 125.0469 125.5381 125.6153 125.7872 126.0830 126.4763 126.5633 126.9132 127.0971 127.3165 127.5501 127.9768 128.0675 128.2538 128.4251 128.8457 128.8887 129.3094 129.6410 129.6995 129.9766 130.1693 130.5332 130.5991 130.8317 131.0700 131.1220 131.2429 131.5532 131.7784 131.7883 131.8174 132.0341 132.1260 132.4782 132.8048 132.8556 133.0345 133.2610 133.3131 133.6312 133.7825 133.9007 134.1307 134.4554 134.6152 134.8274 134.9757 135.1751 135.3726 135.6276 135.8052 135.8504 136.2239 136.6032 136.7234 137.1481 137.3813 137.6713 137.8924 138.3389 138.4413 138.5401 138.7321 139.1937 139.4668 139.5193 139.6615 139.9740 140.0385 140.2146 140.5698 140.6769 141.0042 141.1551 141.6390 141.7941 141.8918 142.3408 142.4689 142.6641 142.8377 143.2255 143.6597 143.9564 144.0890 144.4384 144.5278 144.6243 145.2320 145.4126 145.6186 145.7789 145.9290 145.9774 146.3559 146.3949 146.5576 146.7482 147.0933 147.6253 147.8340 147.9467 148.0357 148.2512 148.3487 148.4519 148.5679 148.8358 149.2437 149.5057 149.5450 149.6308 149.7098 150.2992 150.5397 150.7631 151.0301 151.2241 151.2774 151.4391 151.5627 152.0494 152.1239 152.3685 152.6329 152.8137 153.1491 153.5611 153.6750 153.8664 154.2061 154.5627 154.6865 154.8757 154.9999 155.3386 155.5210 155.7424 156.0453 156.1286 156.6231 156.7228 157.1071 157.3354 157.4785 157.6909 157.8898 158.2745 158.6055 158.6593 158.9381 159.2442 159.2719 159.7644 160.0996 160.2360 160.5086 160.9827 161.1477 161.6682 161.9684 162.5471 162.8648 162.8880 163.6173 164.3161 165.0541 165.6536 167.0471 168.0529 169.2384 170.4438 170.8281 171.3852 171.8826 173.0198 176.1948 177.1757 177.9866 178.5323 178.9942 179.6952 184.4355 184.8671 189.4684 189.6210 191.1282 194.6496 195.9103 197.0106 198.8503 204.6921 206.4341 221.6520 222.9406 223.6212 227.3329 229.6487 294.9396 297.4341 312.5693 616.6105 626.9565 627.2205 628.1946 630.7435 634.1680 635.2894 637.4406 641.1327 642.5691 643.7714 644.6303 645.2120 646.5721 647.6741 648.4439 650.4120 651.8253 655.4396 712.7539 883.7344 902.9373 909.7481 1201.8229 1217.2728 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 -0.084122 -0.345823 -0.370682 -0.082555 -0.027644 -0.293032 0.390152 0.130542 0.003764 -0.273534 -0.323657 -0.347016 -0.333309 -0.188103 0.319507 -0.089602 0.081443 -0.150847 0.039739 -0.193908 -0.222744 -0.090921 -0.117302 -0.108876 0.073830 0.094089 0.084487 0.128199 0.084204 0.091131 0.122063 0.098449 0.094458 0.107779 0.115144 0.115684 0.101908 0.108725 0.090317 0.091155 0.077495 0.097516 0.160209 0.134264 0.120781 0.113007 0.128686 0.122186 0.122766 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 17.0841 8.3458 8.3707 7.0826 7.0276 7.2930 5.6098 5.8695 5.9962 6.2735 6.3237 6.3470 6.3333 6.1881 5.6805 6.0896 5.9186 6.1508 5.9603 6.1939 6.2227 6.0909 6.1173 6.1089 5.9262 0.9059 0.9155 0.8718 0.9158 0.9089 0.8779 0.9016 0.9055 0.8922 0.8849 0.8843 0.8981 0.8913 0.9097 0.9088 0.9225 0.9025 0.8398 0.8657 0.8792 0.8870 0.8713 0.8778 0.8772 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 -0.0841 -0.3458 -0.3707 -0.0826 -0.0276 -0.2930 0.3902 0.1305 0.0038 -0.2735 -0.3237 -0.3470 -0.3333 -0.1881 0.3195 -0.0896 0.0814 -0.1508 0.0397 -0.1939 -0.2227 -0.0909 -0.1173 -0.1089 0.0738 0.0941 0.0845 0.1282 0.0842 0.0911 0.1221 0.0984 0.0945 0.1078 0.1151 0.1157 0.1019 0.1087 0.0903 0.0912 0.0775 0.0975 0.1602 0.1343 0.1208 0.1130 0.1287 0.1222 0.1228 1.2226 1.9959 2.1288 3.1552 3.2612 3.1324 3.9192 3.9448 3.9801 3.8939 3.9411 3.9360 3.9511 3.9051 4.2765 3.8286 3.5891 3.9061 4.0542 3.9572 3.9929 4.0619 3.9739 3.9931 3.9327 0.9963 0.9867 1.0358 1.0069 1.0149 1.0138 1.0001 1.0081 1.0127 1.0057 0.9963 1.0048 1.0067 1.0062 1.0070 1.0189 1.0021 0.9917 1.0092 1.0122 1.0115 1.0106 1.0111 1.0110 1.2226 1.9959 2.1288 3.1552 3.2612 3.1324 3.9192 3.9448 3.9801 3.8939 3.9411 3.9360 3.9511 3.9051 4.2765 3.8286 3.5891 3.9061 4.0542 3.9572 3.9929 4.0619 3.9739 3.9931 3.9327 0.9963 0.9867 1.0358 1.0069 1.0149 1.0138 1.0001 1.0081 1.0127 1.0057 0.9963 1.0048 1.0067 1.0062 1.0070 1.0189 1.0021 0.9917 1.0092 1.0122 1.0115 1.0106 1.0111 1.0110 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0063 0.9525 0.9640 1.9622 0.9140 0.9492 1.2745 0.9683 1.0923 1.1885 1.7133 1.3422 0.9310 0.9110 0.9302 0.9653 0.9155 0.9681 1.0157 0.9132 1.0010 1.0033 0.9881 0.9980 0.9898 0.9878 0.9889 0.9869 0.9935 0.9947 0.9849 0.9168 1.0206 1.0040 0.8928 1.0202 0.9946 1.3407 1.3531 1.6639 0.9601 0.9757 1.4377 0.9950 1.4592 0.9865 0.9887 1.3990 0.9779 1.3929 0.9727 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 -0.031035153 -1513.521824532279 20.72750 -20.50292 0.22458 3.12659 -1.72295 1.40364 4.75104 -5.37048 -0.61944 1.55060 3.94130