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 2440.8961317733 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 6.859e-06 Time for diagonalization 0.403 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.348 sec Total time needed 0.759 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1513.49098119 2440.89613177 -3954.38711297 -6918.43331173 2964.04619876 -3021.68703228 1508.19605108 2.00351077 95.999817799950 95.999817799950 191.999635599900 -124.310478827538 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 -2765.2089 -524.1665 -523.0161 -394.3401 -393.8553 -392.0634 -283.8893 -282.7270 -281.7583 -281.5038 -281.4524 -281.2454 -280.6351 -280.1452 -280.1413 -280.0911 -280.0865 -279.9990 -279.9624 -279.9497 -279.8639 -279.7973 -279.7723 -279.7631 -279.5454 -260.5090 -199.3438 -199.1127 -199.1064 -33.1900 -32.6329 -31.1260 -29.0893 -27.6825 -27.3861 -26.3897 -26.1229 -25.0714 -24.1478 -23.9203 -23.7913 -23.1123 -22.6374 -22.3389 -22.0132 -21.6143 -20.2712 -20.1242 -19.9682 -19.4618 -19.0779 -18.6502 -18.4947 -17.7444 -17.0620 -16.7893 -16.3276 -16.1356 -15.9829 -15.7555 -15.6455 -15.4654 -15.3742 -15.1481 -14.9357 -14.8393 -14.5869 -14.4994 -14.4759 -14.3296 -14.0892 -13.9939 -13.8443 -13.7771 -13.6901 -13.6067 -13.3368 -13.2962 -12.9032 -12.7962 -12.5234 -12.3631 -12.3618 -12.0553 -11.6322 -11.5976 -11.5643 -11.1225 -10.9132 -10.3873 -10.3553 -10.1351 -9.7622 -9.6416 -8.9946 -8.8837 1.3422 1.4345 1.6742 2.4732 2.7657 3.0032 3.0739 3.2913 3.4395 3.5819 3.6951 3.9171 4.1193 4.2113 4.2829 4.3081 4.4427 4.6713 4.8759 4.9049 4.9414 4.9845 5.0244 5.2274 5.3307 5.4438 5.6240 5.6979 5.8195 5.9358 6.0319 6.1302 6.2490 6.2896 6.3842 6.4839 6.6832 6.7928 6.9223 6.9777 7.1882 7.2629 7.4688 7.6021 7.6248 7.8625 7.8782 8.0240 8.0841 8.2136 8.4421 8.5255 8.6048 8.7036 8.7588 8.9085 8.9366 9.0903 9.3078 9.3487 9.4905 9.6646 9.6900 9.8276 10.0248 10.0730 10.2027 10.2811 10.4098 10.5145 10.6730 10.7397 10.8833 11.0491 11.2085 11.2673 11.3130 11.4251 11.5248 11.7134 11.8200 11.8680 11.9796 12.1020 12.1550 12.2668 12.4156 12.4670 12.5853 12.6779 12.7113 12.8464 12.9521 13.1089 13.2141 13.2782 13.3296 13.4391 13.4665 13.5322 13.6135 13.6968 13.7246 13.8337 13.9332 13.9793 14.0633 14.1737 14.2642 14.3295 14.4131 14.5111 14.6880 14.7692 14.8193 14.9650 15.0948 15.1952 15.2506 15.2934 15.3909 15.4920 15.6533 15.7166 15.8805 15.9470 16.1653 16.2468 16.4632 16.4894 16.5676 16.7003 16.7627 16.8431 16.9689 17.0634 17.1009 17.2587 17.3208 17.3834 17.5655 17.6528 17.9589 18.1837 18.2683 18.3023 18.4286 18.5188 18.6287 18.7730 18.9434 19.0971 19.1437 19.4712 19.5703 19.8692 19.9931 20.0702 20.2007 20.4028 20.5332 20.7433 20.8948 21.0243 21.1740 21.2440 21.3655 21.5495 21.6029 21.9397 22.0016 22.0330 22.1637 22.3269 22.4382 22.7778 22.8201 22.9878 23.0755 23.1222 23.3599 23.4364 23.5721 23.8615 24.0268 24.0684 24.3374 24.4911 24.6554 24.7680 24.8451 25.0561 25.1576 25.2766 25.3227 25.5752 25.8144 25.9585 26.0590 26.2664 26.3527 26.4888 26.7802 26.9033 27.1835 27.3889 27.6007 27.7420 27.9802 28.0597 28.1610 28.3005 28.3895 28.5908 28.6528 28.7723 28.9208 29.1292 29.1959 29.4105 29.4927 29.5718 29.7033 29.7964 29.8868 30.1047 30.3700 30.5163 30.6204 30.6642 30.8425 30.9101 31.0609 31.1165 31.3694 31.4320 31.5521 31.6108 31.9352 32.0054 32.2161 32.3420 32.3769 32.4807 32.7254 32.8040 32.8731 33.0317 33.2320 33.4207 33.4522 33.5459 33.7709 33.9812 34.1637 34.4075 34.4651 34.5728 34.6852 34.9165 35.0699 35.2037 35.3209 35.4924 35.8504 35.9313 36.0986 36.3644 36.3951 36.6104 36.6810 36.7413 36.8364 37.0026 37.1287 37.1428 37.3971 37.5083 37.6083 37.9670 38.1420 38.1858 38.4911 38.5360 38.6445 38.7118 38.9059 38.9721 39.1186 39.2189 39.3685 39.4365 39.6597 39.7054 39.8371 39.9267 40.0010 40.3498 40.5122 40.6280 40.8438 41.0009 41.0401 41.2189 41.3982 41.5715 41.6702 41.7586 42.0976 42.1669 42.3420 42.3493 42.4843 42.6713 42.7070 42.9903 43.0904 43.2289 43.2827 43.2970 43.4911 43.6802 43.7798 43.9496 44.0845 44.2284 44.3447 44.5317 44.5556 44.6522 44.8209 44.9575 45.0500 45.4863 45.5423 45.7498 45.8176 45.9128 46.0488 46.2072 46.3240 46.4653 46.5619 46.7335 46.8869 46.9858 47.2110 47.2443 47.6067 47.6528 47.8288 47.9218 48.2102 48.3252 48.3665 48.4317 48.6370 48.7881 48.8112 49.0665 49.1151 49.4697 49.5449 49.7553 49.9524 50.2639 50.5005 50.5949 50.7155 50.9157 51.1730 51.3147 51.4250 51.7295 51.9853 52.0224 52.2438 52.3530 52.4557 52.5860 52.8255 53.1289 53.3314 53.5438 53.6905 54.1591 54.2368 54.6116 54.6619 54.6987 55.0715 55.2667 55.3594 55.8388 56.0016 56.4766 56.5700 56.6966 57.2402 57.2627 57.3567 57.6560 57.9839 58.2045 58.3061 58.5158 58.7840 58.9684 59.1408 59.3374 59.4741 59.6823 59.7427 60.0041 60.0694 60.3322 60.4508 60.7478 60.9791 61.4677 61.8465 62.0572 62.0690 62.5790 62.8487 62.9633 63.0427 63.1848 63.4156 63.7898 63.9875 64.1505 64.3369 64.4073 64.6258 64.8683 65.0603 65.2464 65.4768 65.5785 65.7975 66.0151 66.2514 66.4310 66.5895 66.8896 67.1532 67.2288 67.4531 67.7667 67.9335 68.2609 68.3176 68.6557 68.8581 69.0424 69.5919 69.8270 70.4320 70.5893 70.7072 71.0673 71.3155 71.4326 71.5727 71.6882 72.4425 72.7846 72.9697 73.0656 73.5272 73.6126 73.9599 74.0989 74.2674 74.4617 74.5655 74.9530 75.1553 75.3451 75.5339 75.7488 76.0865 76.2030 76.3920 76.5504 76.7203 76.9052 77.0123 77.2748 77.3163 77.5467 77.5695 77.9071 78.0262 78.1695 78.3227 78.5387 78.7716 78.8779 79.0471 79.1463 79.3452 79.4397 79.5141 79.5979 79.7419 79.8050 79.9987 80.2510 80.3260 80.5653 80.6360 80.8028 80.9419 81.1222 81.1693 81.3514 81.5434 81.7705 81.9081 82.0260 82.0837 82.2353 82.4145 82.5413 82.6485 82.8492 83.0334 83.0757 83.2289 83.4616 83.5250 83.6099 83.9946 84.1402 84.1908 84.4009 84.4844 84.6577 84.7558 84.8690 85.0374 85.1756 85.2909 85.4168 85.5306 85.6690 85.8445 86.1030 86.1164 86.2605 86.5263 86.6999 86.7235 86.9320 87.0148 87.0893 87.1953 87.3678 87.5597 87.8082 87.8488 88.0587 88.1237 88.1779 88.4866 88.6646 88.7556 89.0000 89.1262 89.2753 89.4071 89.4612 89.5338 89.6338 89.7452 89.9896 90.1352 90.2755 90.3880 90.4823 90.7866 90.8656 90.9559 91.0215 91.1362 91.2389 91.3583 91.3990 91.7723 91.8543 91.9755 92.0694 92.2917 92.3668 92.4833 92.6035 92.6247 92.8613 93.0036 93.1066 93.2439 93.3369 93.6230 93.6789 93.7701 93.8388 93.9049 94.1327 94.2841 94.4318 94.5201 94.7183 94.8130 95.1265 95.3052 95.3647 95.5119 95.6815 95.7579 95.9379 96.1152 96.2257 96.3326 96.7501 96.7821 96.8422 97.0014 97.1694 97.3652 97.4696 97.5942 97.9175 97.9463 98.1035 98.2007 98.3624 98.3794 98.5779 98.6643 98.8733 98.9488 99.0095 99.2801 99.3450 99.4074 99.6044 99.6730 99.8922 100.0437 100.0928 100.1787 100.5192 100.7163 100.8741 100.9827 101.1847 101.5028 101.6875 101.8755 102.1397 102.2146 102.6952 102.7820 102.8323 103.0187 103.2315 103.3272 103.4774 103.6896 103.7766 103.9243 104.0070 104.2056 104.3201 104.4886 104.7320 104.9241 105.0132 105.0791 105.1579 105.2393 105.5777 105.6325 105.9359 106.0084 106.1479 106.2268 106.4096 106.7476 106.7914 106.9223 107.0812 107.2675 107.3768 107.5830 107.6678 107.9387 108.1890 108.2852 108.5720 108.7852 108.9684 109.1964 109.3079 109.3599 109.4500 109.6058 109.7251 110.1568 110.2545 110.4765 110.5961 110.7030 110.7159 110.9498 111.0887 111.3771 111.6346 111.8806 112.0223 112.1024 112.2544 112.4173 112.5722 112.6897 112.7877 113.2358 113.4268 113.5241 113.6718 113.7441 113.8437 113.9012 114.2332 114.3351 114.6659 114.7840 114.8342 114.9317 115.1016 115.3435 115.4841 115.6557 115.7024 115.9206 116.1380 116.2329 116.3713 116.4619 116.5391 116.7499 116.8553 117.0003 117.1003 117.2574 117.3231 117.4430 117.7505 117.8840 118.0827 118.1214 118.2098 118.2671 118.4227 118.6097 118.8664 118.9607 119.1571 119.2495 119.4206 119.5102 119.8488 120.0825 120.1731 120.2077 120.4406 120.5863 120.7456 121.0661 121.2286 121.3732 121.5286 121.7027 121.9290 121.9865 122.3943 122.6863 122.8747 122.9818 123.0322 123.3006 123.7148 123.8244 124.0391 124.1865 124.5606 124.6590 124.9149 125.3961 125.6291 125.8930 126.1629 126.4303 126.5995 126.9045 126.9884 127.3491 127.5408 127.7672 127.8059 128.2365 128.4005 128.6870 128.9136 129.3101 129.4271 129.7408 129.8618 129.9519 130.2512 130.4732 130.6913 130.9385 131.2052 131.2788 131.4892 131.6112 131.7170 131.9779 132.0883 132.1001 132.4823 132.5855 132.7185 133.0781 133.2788 133.5306 133.8107 133.9245 134.0677 134.3301 134.3837 134.4536 134.7123 134.8950 135.1530 135.2064 135.3670 135.5040 135.8980 136.1668 136.2707 136.5606 137.0312 137.2349 137.4777 137.6926 137.8877 138.2347 138.4872 138.6435 138.7383 139.3101 139.4266 139.6635 139.8365 139.9247 140.0997 140.2898 140.5352 140.8362 141.1517 141.5779 141.7152 141.8126 142.0096 142.2976 142.6921 142.8414 143.4533 143.5655 143.8045 143.9577 144.0765 144.5007 144.9135 145.1427 145.4048 145.5108 145.5666 145.9041 146.0340 146.2279 146.3513 146.4567 146.6051 147.1731 147.4644 147.5753 147.8006 147.9290 148.0579 148.1653 148.3031 148.5071 148.7076 149.1051 149.4687 149.7776 149.8538 150.0907 150.3633 150.4556 150.7414 150.8678 151.0251 151.3604 151.4207 151.5707 151.9238 152.0766 152.3999 152.6432 152.9762 153.1569 153.3078 153.5679 153.7069 154.0175 154.2071 154.5283 154.9837 155.0438 155.2549 155.7181 155.8432 156.0849 156.3051 156.3575 156.8164 157.0368 157.1068 157.3407 157.6866 157.7823 158.2327 158.3601 158.7713 158.9348 159.1056 159.3596 160.0819 160.2979 160.4963 160.8502 161.0712 161.1447 161.8327 162.1286 162.4939 162.7150 163.0100 163.3574 164.2620 164.9084 166.0217 166.9330 168.0529 169.0859 170.2931 170.7640 171.3718 171.7224 173.1703 175.7611 176.8045 177.5093 178.6350 178.7225 178.8787 184.2530 185.1139 189.6417 190.1974 191.8632 194.8750 196.6368 197.0262 199.0070 204.9775 206.0490 221.7109 223.0144 223.5736 227.3837 229.7080 294.9430 297.4762 312.6220 616.0719 626.4718 626.9088 627.4261 630.6788 634.2690 635.2608 637.2448 640.3608 640.7987 641.5729 643.9792 645.2422 646.5495 647.9041 648.6486 650.7152 651.6994 655.7250 712.6587 883.5482 902.9858 909.2070 1202.0856 1217.6858 -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 -0.086063 -0.333861 -0.367035 -0.079458 -0.025971 -0.292841 0.295336 0.123540 0.033622 -0.227309 -0.331846 -0.327333 -0.334924 -0.178373 0.310758 -0.084103 0.057200 -0.162047 0.044633 -0.174824 -0.219066 -0.085573 -0.131405 -0.113914 0.084470 0.077654 0.090753 0.124636 0.094762 0.086107 0.126663 0.102271 0.107318 0.116599 0.102165 0.093469 0.108350 0.102568 0.092004 0.086329 0.079758 0.097581 0.165827 0.137102 0.114087 0.130865 0.129504 0.120306 0.119712 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 17.0861 8.3339 8.3670 7.0795 7.0260 7.2928 5.7047 5.8765 5.9664 6.2273 6.3318 6.3273 6.3349 6.1784 5.6892 6.0841 5.9428 6.1620 5.9554 6.1748 6.2191 6.0856 6.1314 6.1139 5.9155 0.9223 0.9092 0.8754 0.9052 0.9139 0.8733 0.8977 0.8927 0.8834 0.8978 0.9065 0.8917 0.8974 0.9080 0.9137 0.9202 0.9024 0.8342 0.8629 0.8859 0.8691 0.8705 0.8797 0.8803 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 -0.0861 -0.3339 -0.3670 -0.0795 -0.0260 -0.2928 0.2953 0.1235 0.0336 -0.2273 -0.3318 -0.3273 -0.3349 -0.1784 0.3108 -0.0841 0.0572 -0.1620 0.0446 -0.1748 -0.2191 -0.0856 -0.1314 -0.1139 0.0845 0.0777 0.0908 0.1246 0.0948 0.0861 0.1267 0.1023 0.1073 0.1166 0.1022 0.0935 0.1083 0.1026 0.0920 0.0863 0.0798 0.0976 0.1658 0.1371 0.1141 0.1309 0.1295 0.1203 0.1197 1.2208 1.9710 2.1333 3.0697 3.2612 3.1313 4.0127 3.9312 3.9455 3.8685 3.9609 3.9447 3.9258 3.9237 4.2853 3.7933 3.6280 3.9148 4.0505 4.0118 3.9559 4.0609 4.0179 3.9766 3.9248 1.0053 0.9941 1.0215 1.0077 1.0113 1.0177 1.0022 1.0061 0.9965 1.0048 1.0095 1.0150 1.0060 1.0060 1.0101 1.0316 1.0043 0.9913 1.0098 1.0090 1.0111 1.0110 1.0117 1.0128 1.2208 1.9710 2.1333 3.0697 3.2612 3.1313 4.0127 3.9312 3.9455 3.8685 3.9609 3.9447 3.9258 3.9237 4.2853 3.7933 3.6280 3.9148 4.0505 4.0118 3.9559 4.0609 4.0179 3.9766 3.9248 1.0053 0.9941 1.0215 1.0077 1.0113 1.0177 1.0022 1.0061 0.9965 1.0048 1.0095 1.0150 1.0060 1.0060 1.0101 1.0316 1.0043 0.9913 1.0098 1.0090 1.0111 1.0110 1.0117 1.0128 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0035 0.9473 0.9643 1.9755 0.8796 0.9362 1.2567 0.9805 1.0876 1.1842 1.7179 1.3369 0.9382 0.9569 0.9314 0.9187 0.9495 0.9952 0.9888 0.9101 1.0016 1.0034 0.9723 0.9979 0.9918 0.9843 0.9910 0.9955 0.9912 0.9932 0.9814 0.9288 1.0126 1.0055 0.8626 1.0125 1.0119 1.3803 1.3516 1.6711 0.9610 0.9734 1.4719 0.9747 1.4339 0.9782 0.9884 1.3903 0.9734 1.4035 0.9754 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 -0.030516331 -1513.521497526055 23.94791 -23.52733 0.42058 5.34573 -3.89489 1.45085 4.48509 -5.06997 -0.58488 1.61986 4.11735