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 2504.2237632483 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 6.426e-06 Time for diagonalization 0.378 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.244 sec Total time needed 0.628 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 cpcm smd true smdsolvent "WATER" 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.9s) GEPOL surface points 2232 GEPOL Volume 2749.9799 GEPOL Surface-area 1233.4241 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 1.3s -1513.51025306 2504.22376325 -4017.73401631 -7045.73525915 3028.00124284 -0.03717961 -3021.67899688 1508.16874381 2.00354172 96.000064300785 96.000064300785 192.000128601569 -124.311058740798 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 -2765.2662 -523.9168 -523.0962 -394.3295 -393.7485 -392.2466 -283.9223 -282.6276 -281.3226 -281.3101 -281.1519 -280.8959 -280.4638 -280.0734 -279.9510 -279.9043 -279.8788 -279.7550 -279.7367 -279.5265 -279.4934 -279.4723 -279.3124 -279.2511 -279.1713 -260.5662 -199.3967 -199.1733 -199.1655 -32.9861 -32.4737 -31.1484 -28.9162 -27.5771 -27.4254 -26.2443 -25.7612 -24.8161 -23.9757 -23.7263 -23.6776 -22.9234 -22.0578 -21.8717 -21.5749 -21.4186 -20.3645 -19.8568 -19.5849 -19.4375 -18.8378 -18.4473 -18.2937 -17.5242 -16.6967 -16.5833 -16.1154 -15.9347 -15.7128 -15.6060 -15.4949 -15.2234 -14.9693 -14.8178 -14.7381 -14.6143 -14.3641 -14.2627 -14.1883 -14.0413 -13.9076 -13.7835 -13.6790 -13.5028 -13.3858 -13.1030 -12.8901 -12.7852 -12.6586 -12.4843 -12.1868 -12.1041 -12.0308 -11.6380 -11.5260 -11.4187 -11.2781 -11.1566 -11.1199 -10.5053 -10.2095 -10.0977 -9.7080 -9.5219 -8.9614 -8.7665 1.4750 1.5765 1.7634 2.7048 3.0071 3.2061 3.4036 3.6910 3.7086 3.9390 4.0966 4.2206 4.4419 4.5376 4.7454 4.8243 4.8974 5.0103 5.1120 5.1640 5.2561 5.4116 5.4725 5.6273 5.8010 5.8210 5.9762 6.0566 6.1629 6.1923 6.3344 6.4029 6.5146 6.6049 6.6743 6.7913 6.9281 7.1362 7.2332 7.3277 7.3500 7.6403 7.6705 7.8171 7.9452 8.0229 8.1478 8.2077 8.3803 8.5313 8.6125 8.8442 8.8895 8.9603 9.0401 9.1768 9.2911 9.4382 9.6096 9.8434 9.8584 9.8917 10.0071 10.0776 10.2189 10.4103 10.5501 10.6205 10.6992 10.8396 10.9941 11.0422 11.1569 11.3116 11.3853 11.4281 11.5484 11.6665 11.7965 11.8633 11.9103 12.0257 12.1731 12.3307 12.4769 12.5859 12.6667 12.7316 12.8184 12.9809 13.0085 13.1068 13.1854 13.3001 13.3864 13.4708 13.5502 13.6731 13.8169 13.9264 14.1199 14.1368 14.2332 14.2981 14.4106 14.4330 14.5225 14.5386 14.7772 14.8097 14.8800 15.0020 15.0253 15.1225 15.2091 15.2746 15.3916 15.4213 15.6131 15.7712 15.8544 15.9062 15.9770 16.0586 16.2218 16.3133 16.3461 16.4092 16.5166 16.6704 16.7321 16.8419 16.9838 17.1830 17.2516 17.4160 17.4678 17.7722 17.8806 17.9499 18.0208 18.1526 18.2285 18.5172 18.5400 18.6238 18.8189 18.9653 19.0126 19.1609 19.2457 19.4239 19.6692 19.7924 20.0107 20.0553 20.1262 20.5061 20.5890 20.7059 21.0726 21.1186 21.1882 21.3235 21.5960 21.7978 21.8542 22.0691 22.1401 22.2762 22.3451 22.4536 22.7176 22.9573 22.9801 23.0720 23.2906 23.3744 23.4673 23.6134 23.7002 23.8587 23.9245 24.1135 24.1817 24.3061 24.4920 24.7572 24.9433 25.0303 25.1953 25.4257 25.5723 25.7001 25.8919 26.0158 26.0733 26.5984 26.6551 26.7670 26.8272 26.9484 27.2115 27.4282 27.4529 27.5327 27.8639 28.0773 28.1536 28.3761 28.5394 28.6915 28.7532 28.8079 28.9617 29.2526 29.4602 29.5246 29.6869 29.8846 30.0168 30.1285 30.2580 30.4372 30.5145 30.6566 30.7784 30.9711 31.0938 31.1706 31.2134 31.2231 31.4390 31.6974 31.7551 32.1022 32.1161 32.2109 32.3671 32.4938 32.5487 32.6238 32.7158 33.0334 33.1800 33.2957 33.4384 33.4921 33.7629 33.9140 33.9864 34.2259 34.4200 34.5304 34.6149 34.8063 34.9012 35.0562 35.1511 35.2776 35.4710 35.7159 35.7929 36.0837 36.1848 36.2664 36.4862 36.5852 36.7722 37.0463 37.2117 37.2947 37.5184 37.5694 37.6474 37.8382 37.9467 38.2030 38.2657 38.2862 38.4347 38.5846 38.7854 38.7934 38.8363 39.1518 39.2805 39.4481 39.5450 39.6024 39.6446 39.8409 39.9584 40.0616 40.2305 40.3930 40.5075 40.5861 40.7562 40.9325 40.9546 41.1332 41.4517 41.6544 41.8718 41.9006 41.9835 42.0990 42.3069 42.5121 42.6422 42.8730 42.9639 43.0889 43.1465 43.3053 43.4718 43.5540 43.7443 43.9536 44.0581 44.2014 44.3083 44.4884 44.5242 44.6836 44.7597 44.8698 45.0211 45.0776 45.3481 45.4499 45.5356 45.6330 45.7882 45.8690 46.1040 46.2482 46.3483 46.4090 46.5139 46.6261 46.7435 46.8565 47.2466 47.3741 47.5239 47.8373 47.8825 48.0037 48.1858 48.3094 48.5371 48.5933 48.8076 48.8940 49.0611 49.2322 49.3558 49.4894 49.8823 50.0675 50.3003 50.3383 50.4096 50.6854 50.7543 50.9967 51.1329 51.3309 51.3986 51.7675 51.8447 52.1907 52.3244 52.4952 52.7156 52.7574 53.0490 53.1714 53.2254 53.4208 53.7568 53.8625 54.1650 54.1920 54.4147 54.8711 54.9668 55.3180 55.5004 55.6550 55.8983 56.1414 56.3364 56.5371 56.8580 57.1059 57.1579 57.4837 57.6145 57.7116 58.0972 58.3831 58.6285 58.8842 59.1457 59.3076 59.5530 59.6518 59.8707 59.9971 60.0627 60.2723 60.3104 60.5383 60.7102 60.9804 61.5367 61.7372 62.0211 62.0719 62.2783 62.4917 62.8305 62.8553 63.2331 63.4497 63.6329 63.9070 64.0771 64.2279 64.5905 64.8109 64.9607 65.1617 65.2675 65.4023 65.5793 65.7722 66.0472 66.2448 66.2756 66.5634 66.9315 67.1365 67.4209 67.6323 67.7852 67.9471 68.2288 68.6036 68.8984 68.9812 69.1148 69.3181 69.6469 70.0562 70.6062 70.7817 71.0410 71.4004 71.5022 71.7746 72.0566 72.2485 72.3366 72.6963 73.2109 73.3409 73.7337 73.8456 74.0737 74.2008 74.4398 74.7244 74.8600 75.1123 75.3800 75.6634 75.7617 75.8888 76.3373 76.6351 76.8926 76.9525 77.1367 77.3399 77.5776 77.6860 77.8476 78.0080 78.1674 78.2816 78.4709 78.5606 78.7949 78.9544 79.0296 79.1556 79.2270 79.5128 79.6104 79.6522 79.8373 79.8463 79.9980 80.2402 80.3616 80.4319 80.7021 80.7611 80.8165 81.0664 81.3109 81.4462 81.6496 81.8192 81.8890 82.1338 82.3257 82.3657 82.5466 82.6112 82.8171 82.9663 83.0095 83.2113 83.3666 83.5776 83.6869 83.7623 83.9266 84.0518 84.4193 84.5270 84.6356 84.6894 84.9238 85.0017 85.1101 85.2853 85.4766 85.6400 85.8393 85.9497 86.0446 86.1956 86.2879 86.4160 86.5587 86.6420 86.8288 86.9694 87.0929 87.2437 87.4487 87.5230 87.6728 87.7564 87.8500 88.0943 88.2940 88.4706 88.5603 88.6914 88.9156 89.0493 89.1790 89.4051 89.4768 89.5429 89.6154 89.7561 89.9060 90.0591 90.1229 90.5141 90.6475 90.6676 90.8090 90.9175 90.9304 91.1729 91.4032 91.4367 91.6417 91.6813 91.8764 91.9100 92.0807 92.2026 92.3106 92.4678 92.6201 92.7366 92.8859 92.9696 93.0539 93.1568 93.2665 93.4140 93.7107 93.7697 93.8204 93.8871 94.0030 94.1015 94.3298 94.3410 94.6935 94.7830 94.9032 94.9688 95.1374 95.1713 95.2608 95.3516 95.6830 95.8471 95.9378 96.0894 96.2240 96.4011 96.6840 96.7558 96.8330 97.0031 97.2599 97.5041 97.5593 97.7111 97.7402 97.8880 98.2095 98.2153 98.5179 98.5417 98.7215 98.7802 99.0404 99.0897 99.3049 99.3991 99.5047 99.6931 99.7887 99.9163 100.1203 100.1541 100.3308 100.4971 100.6665 100.8128 101.0515 101.2506 101.2580 101.4407 101.6186 101.8284 101.9078 102.2005 102.2650 102.6478 102.8664 103.0548 103.3699 103.5012 103.5962 103.9641 104.0216 104.1572 104.4619 104.5967 104.6992 104.8455 104.9869 105.0453 105.2128 105.3168 105.4704 105.6847 105.7192 105.9358 106.0225 106.2284 106.4051 106.4854 106.6846 106.9456 107.1385 107.2577 107.3489 107.4919 107.5781 107.7859 107.9592 108.2084 108.4699 108.5216 108.6635 108.9031 109.1024 109.3598 109.4161 109.4782 109.7314 109.7711 110.1203 110.3980 110.5617 110.7698 110.9638 111.0490 111.1714 111.3746 111.6673 111.8385 111.9583 112.1104 112.1679 112.2300 112.4707 112.8868 112.9374 113.0374 113.2700 113.4251 113.5148 113.6821 113.8002 113.9367 114.1853 114.3702 114.4049 114.4920 114.6515 114.8659 114.9942 115.0800 115.3353 115.3718 115.4626 115.5954 115.8764 115.9873 116.1354 116.3624 116.4264 116.5416 116.7144 116.9438 117.1154 117.2744 117.3875 117.4505 117.5029 117.6509 117.7110 117.7899 117.8830 118.0659 118.2749 118.4317 118.4616 118.7487 118.9167 118.9362 119.1977 119.4508 119.6102 119.7101 119.9456 120.1666 120.2780 120.3960 120.6158 120.6898 120.8637 121.1917 121.2937 121.4941 121.6181 121.8504 121.9402 122.3010 122.4949 122.8711 122.8922 122.9953 123.4088 123.4614 123.6208 123.8544 124.1197 124.2111 124.5067 124.7244 125.2540 125.4931 125.6663 125.9169 126.4284 126.5933 127.0445 127.2993 127.5719 127.6517 127.7801 128.2867 128.4980 128.6887 128.7170 128.9175 129.1272 129.2569 129.5028 129.9238 130.0767 130.2476 130.3593 130.7549 130.8383 131.0532 131.3488 131.4254 131.6305 131.8090 131.9939 132.1496 132.2956 132.3818 132.6292 132.7400 132.9024 132.9443 133.2693 133.3256 133.6924 134.0054 134.2221 134.3477 134.4250 134.6515 135.0453 135.2246 135.2880 135.4405 135.6485 135.9504 136.0266 136.2845 136.6143 136.9161 137.0323 137.3345 137.9578 138.1009 138.2096 138.4594 138.6067 138.9715 139.1646 139.3733 139.5512 139.7917 140.1447 140.1965 140.3327 140.5505 140.7972 141.0740 141.3835 141.6450 142.0337 142.3216 142.6649 142.7179 142.8321 143.0472 143.4216 143.8805 144.0647 144.1239 144.3472 144.5948 144.8919 145.0279 145.2186 145.5776 145.6560 145.9220 146.0493 146.3833 146.4537 146.5818 146.9684 147.1647 147.4100 147.6279 147.6610 148.2325 148.3618 148.4721 148.5784 148.7793 148.8147 148.9434 149.0553 149.3307 149.5059 150.0071 150.0537 150.2455 150.6941 150.8903 151.1630 151.3761 151.4384 151.8204 151.9913 152.0781 152.2881 152.6494 152.8669 152.9534 153.1723 153.4987 153.6116 153.8354 154.3295 154.5748 154.7033 155.1877 155.5328 155.6667 155.9016 156.2995 156.4311 156.8807 156.9950 157.3357 157.3691 157.5726 157.7186 157.7994 157.9291 158.4690 158.7320 158.9826 159.0605 159.6068 159.8935 160.1234 160.4180 160.7291 160.9855 161.2674 161.5890 161.9247 162.5365 162.6289 162.7237 162.7933 163.5543 164.4216 165.0370 166.4542 167.4443 168.3141 168.8034 170.1415 170.6021 171.6285 171.6820 172.9631 175.7203 176.8724 177.3227 177.9785 178.9136 179.0174 183.7870 184.7156 188.6887 189.4859 191.2042 194.0402 195.8904 196.3784 198.6465 204.3263 205.8608 221.8609 223.1013 224.3781 227.3202 229.7829 295.8054 297.6448 313.0315 618.4413 626.9733 627.2954 627.9311 632.1908 634.4596 635.5958 637.5163 640.4671 640.6665 642.1280 645.0333 645.7154 647.6179 647.7419 647.8645 651.4459 651.5930 656.0321 712.9755 884.8296 902.7582 909.1386 1201.2035 1216.2452 -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 -0.114585 -0.379233 -0.485321 -0.047111 -0.040818 -0.384414 0.236662 0.135768 0.075103 -0.139011 -0.351591 -0.315888 -0.353319 -0.157254 0.392268 -0.096731 0.046065 -0.143027 0.028052 -0.173457 -0.217198 -0.090542 -0.174926 -0.144962 0.107313 0.084429 0.113623 0.039190 0.112813 0.114883 0.116871 0.119603 0.101333 0.113535 0.105133 0.108421 0.105836 0.107252 0.088023 0.085122 0.087907 0.104747 0.184311 0.183537 0.138819 0.140521 0.146026 0.142648 0.143575 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 17.1146 8.3792 8.4853 7.0471 7.0408 7.3844 5.7633 5.8642 5.9249 6.1390 6.3516 6.3159 6.3533 6.1573 5.6077 6.0967 5.9539 6.1430 5.9719 6.1735 6.2172 6.0905 6.1749 6.1450 5.8927 0.9156 0.8864 0.9608 0.8872 0.8851 0.8831 0.8804 0.8987 0.8865 0.8949 0.8916 0.8942 0.8927 0.9120 0.9149 0.9121 0.8953 0.8157 0.8165 0.8612 0.8595 0.8540 0.8574 0.8564 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 -0.1146 -0.3792 -0.4853 -0.0471 -0.0408 -0.3844 0.2367 0.1358 0.0751 -0.1390 -0.3516 -0.3159 -0.3533 -0.1573 0.3923 -0.0967 0.0461 -0.1430 0.0281 -0.1735 -0.2172 -0.0905 -0.1749 -0.1450 0.1073 0.0844 0.1136 0.0392 0.1128 0.1149 0.1169 0.1196 0.1013 0.1135 0.1051 0.1084 0.1058 0.1073 0.0880 0.0851 0.0879 0.1047 0.1843 0.1835 0.1388 0.1405 0.1460 0.1426 0.1436 1.1885 1.9580 2.0178 3.1260 3.2681 3.0982 4.0814 3.9304 3.9045 3.8073 3.9535 3.9101 3.9276 3.8919 4.2345 3.8322 3.5549 3.9023 4.0312 3.8969 3.9753 4.0012 3.9509 3.9786 3.7482 1.0026 0.9927 1.0443 1.0101 1.0083 1.0042 0.9981 1.0052 0.9995 1.0151 1.0017 1.0193 1.0067 1.0017 1.0344 1.0109 1.0044 0.9962 0.9881 1.0029 1.0029 1.0160 1.0045 1.0042 1.1885 1.9580 2.0178 3.1260 3.2681 3.0982 4.0814 3.9304 3.9045 3.8073 3.9535 3.9101 3.9276 3.8919 4.2345 3.8322 3.5549 3.9023 4.0312 3.8969 3.9753 4.0012 3.9509 3.9786 3.7482 1.0026 0.9927 1.0443 1.0101 1.0083 1.0042 0.9981 1.0052 0.9995 1.0151 1.0017 1.0193 1.0067 1.0017 1.0344 1.0109 1.0044 0.9962 0.9881 1.0029 1.0029 1.0160 1.0045 1.0042 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9721 0.9719 0.9427 1.8838 0.8837 0.9140 1.3223 0.9715 1.1016 1.1836 1.7065 1.3245 0.9396 0.9604 0.9436 0.9419 0.9544 1.0003 0.9698 0.9001 1.0074 0.9866 0.9847 0.9833 0.9914 0.9841 0.9836 0.9915 0.9888 0.9921 0.9791 0.9158 1.0221 1.0048 0.8804 1.0263 1.0070 1.3227 1.3471 1.6701 0.9643 0.9609 1.4250 1.0053 1.4694 0.9967 0.9716 1.3508 1.0000 1.3535 0.9850 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 -0.032289532 -1513.542542594853 34.71808 -32.39821 2.31987 13.59324 -11.16940 2.42384 2.32044 -1.71633 0.60411 3.40907 8.66516