Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl S O O O O O N N N N N N N 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 1 2 3 3 3 3 3 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 437.73309999999975 AuxInfo=1/0/N:23,29,30,19,17,20,21,28,16,18,26,27,22,15,25,24,1,10,13,14,12,9,11,8,5,3,4,6,7,2/E:(2,3)(11,12)(19,20)(26,27)(28,29)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,22.2,25.1,26.1,27.1/rA:48ClSO1O1O1OONN2N2NNN2N2C3C3CC3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;s8;;s2;;;;s2s8;s9;s16;s8s10;s17;s16;s18s20;s1s10s15;s19;s5s11s12;s12s13s14;s6s13;s7s14;s26s27;s6;s7;s17;s17;s19;s19;s20;s21;s23;s23;s23;s12;s28;s29;s29;s29;s30;s30;s30;s11;/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 1672 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 236 Dim 1204 ENuc 3603.2126144959 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 1.527e-05 Time for diagonalization 0.277 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.157 sec Total time needed 0.440 sec 17 16 8 8 8 8 8 7 7 7 7 7 7 7 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 1 437.73309999999975 AuxInfo=1/0/N:23,29,30,19,17,20,21,28,16,18,26,27,22,15,25,24,1,10,13,14,12,9,11,8,5,3,4,6,7,2/E:(2,3)(11,12)(19,20)(26,27)(28,29)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,22.2,25.1,26.1,27.1/rA:48ClSO1O1O1OONN2N2NNN2N2C3C3CC3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;s8;;s2;;;;s2s8;s9;s16;s8s10;s17;s16;s18s20;s1s10s15;s19;s5s11s12;s12s13s14;s6s13;s7s14;s26s27;s6;s7;s17;s17;s19;s19;s20;s21;s23;s23;s23;s12;s28;s29;s29;s29;s30;s30;s30;s11;/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 4 cpcm smd true smdsolvent "WATER" 437.73309999999975 AuxInfo=1/0/N:23,29,30,19,17,20,21,28,16,18,26,27,22,15,25,24,1,10,13,14,12,9,11,8,5,3,4,6,7,2/E:(2,3)(11,12)(19,20)(26,27)(28,29)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,22.2,25.1,26.1,27.1/rA:48ClSO1O1O1OONN2N2NNN2N2C3C3CC3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;s8;;s2;;;;s2s8;s9;s16;s8s10;s17;s16;s18s20;s1s10s15;s19;s5s11s12;s12s13s14;s6s13;s7s14;s26s27;s6;s7;s17;s17;s19;s19;s20;s21;s23;s23;s23;s12;s28;s29;s29;s29;s30;s30;s30;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl S O N C H 2.3800 2.4900 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! ( 0.5s) GEPOL surface points 1596 GEPOL Volume 3017.9601 GEPOL Surface-area 1391.8123 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.6s -2238.49894139 3603.21261450 -5841.71155589 -10237.67917057 4395.96761468 -0.05348137 -4469.94339885 2231.44445746 2.00316140 117.999807438516 117.999807438516 235.999614877031 -168.725129344493 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 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.7992 -2426.9892 -524.8976 -524.8074 -523.9382 -523.9204 -523.2822 -396.1801 -394.1351 -394.0305 -393.9841 -392.8793 -392.8576 -392.6633 -284.2759 -283.3916 -283.0127 -282.9525 -282.7795 -282.2684 -281.6901 -281.5687 -280.9806 -280.8454 -280.8038 -280.5241 -279.7928 -279.7735 -279.5410 -279.1153 -261.1013 -224.5624 -199.9453 -199.7045 -199.6886 -168.9308 -168.8634 -168.8362 -34.5179 -33.5309 -33.4213 -33.2323 -32.9355 -31.3221 -31.1914 -30.5463 -29.3131 -28.6485 -27.8488 -27.6193 -27.2408 -25.7317 -25.1956 -25.1366 -24.2122 -23.4632 -22.9762 -22.4377 -22.1922 -21.8782 -21.2484 -21.1028 -20.3975 -20.0525 -19.6692 -19.0504 -18.9308 -18.7790 -18.3901 -17.8095 -17.3740 -17.2975 -17.2076 -16.9962 -16.7882 -16.6669 -16.3567 -16.0955 -15.9863 -15.9422 -15.8422 -15.7544 -15.4144 -15.3077 -15.0406 -14.7231 -14.6737 -14.5376 -14.5075 -14.1347 -14.0596 -13.7146 -13.2818 -13.0159 -12.9705 -12.9106 -12.8040 -12.6832 -12.5962 -12.4759 -12.4154 -12.2679 -12.1854 -12.0971 -11.8776 -11.7224 -11.5506 -11.4906 -11.4519 -11.2064 -11.0300 -10.8426 -10.7125 -10.4922 -10.3382 -9.6399 -9.1518 -8.9636 0.0353 0.7132 1.0686 1.5459 2.3708 2.7293 3.0532 3.2409 3.4570 3.6539 3.8096 3.9682 4.0738 4.2293 4.3879 4.4940 4.5314 4.7391 4.8347 4.8654 4.9572 5.0262 5.1254 5.2494 5.4026 5.5813 5.6712 5.6982 5.7958 5.8633 5.9444 5.9894 6.1152 6.2243 6.3116 6.4178 6.6082 6.7350 6.8331 7.0958 7.2177 7.2676 7.3186 7.4878 7.6934 7.7107 7.8674 8.0068 8.1735 8.2363 8.2619 8.3634 8.4246 8.5576 8.5717 8.6428 8.7267 8.9313 8.9527 9.1788 9.2977 9.4126 9.5074 9.6067 9.7675 9.8812 10.0021 10.1581 10.2595 10.3329 10.3700 10.5118 10.6959 10.8020 10.8438 10.9369 11.0067 11.1876 11.2576 11.4005 11.4794 11.5158 11.7616 11.7824 11.9416 12.0014 12.0338 12.0860 12.1904 12.2383 12.4209 12.4536 12.5993 12.7320 12.7778 12.8302 12.9883 13.0982 13.1651 13.2172 13.2922 13.4424 13.4773 13.6061 13.7162 13.7787 13.8725 13.9968 14.0198 14.0996 14.1656 14.2493 14.3373 14.4496 14.4966 14.6062 14.6917 14.7254 14.7768 14.9356 14.9918 15.1357 15.2058 15.3507 15.4564 15.5023 15.6721 15.8149 15.8792 15.9075 16.1608 16.2158 16.2805 16.3534 16.4217 16.6308 16.6935 16.8229 16.9692 17.0367 17.1362 17.2222 17.2456 17.5255 17.6239 17.6433 17.9101 17.9867 18.0706 18.2394 18.4286 18.6335 18.7709 18.8929 19.0475 19.0602 19.2180 19.3055 19.4006 19.4571 19.6220 19.7105 19.8210 19.9119 20.0037 20.0917 20.2532 20.3169 20.4550 20.5191 20.7770 21.0097 21.0522 21.1968 21.2445 21.3465 21.5063 21.5898 21.6240 21.8583 21.9050 21.9997 22.0929 22.2074 22.3307 22.4416 22.6157 22.7164 22.8437 22.8810 23.1273 23.1987 23.3348 23.4273 23.5172 23.6809 23.8083 23.9313 24.0479 24.5001 24.5567 24.6313 24.6576 24.7635 24.9063 25.1487 25.2486 25.3380 25.5005 25.6152 25.8500 25.9981 26.0647 26.2406 26.4628 26.4852 26.6966 26.8133 26.8813 27.0711 27.3153 27.5115 27.6149 27.6747 27.7836 27.9833 28.1009 28.1341 28.3716 28.4609 28.5690 28.6265 28.8204 29.0024 29.2612 29.3161 29.5004 29.6289 29.7321 29.9026 30.0487 30.1014 30.5380 30.7531 30.8811 30.8996 31.1142 31.1772 31.2482 31.4753 31.5897 31.6657 31.8013 32.1086 32.1703 32.3319 32.4558 32.6175 32.7102 32.8657 32.9334 33.0763 33.1869 33.5275 33.5899 33.7022 33.7168 33.8731 33.9951 34.0903 34.3344 34.3852 34.4793 34.6873 34.9131 35.0709 35.2382 35.2698 35.5483 35.6341 35.8530 35.9591 36.1103 36.4204 36.4371 36.7517 36.9142 37.0597 37.3351 37.4607 37.5486 37.7992 38.0064 38.1738 38.2915 38.3923 38.5247 38.6390 38.7049 38.9049 39.1180 39.2713 39.3229 39.4563 39.5439 39.6372 39.7960 40.0035 40.0850 40.3402 40.5027 40.6897 40.8169 40.9927 41.0168 41.0938 41.3665 41.4732 41.5284 41.6553 41.9718 42.0535 42.1654 42.3448 42.3545 42.4070 42.5365 42.6366 42.8072 42.9012 43.0738 43.1883 43.3230 43.4757 43.5883 43.6580 43.8161 43.9282 44.1122 44.2327 44.4610 44.5150 44.7222 44.8711 45.0466 45.2001 45.2041 45.4521 45.6170 45.6180 45.7458 45.9191 46.1260 46.2826 46.3533 46.4605 46.5843 46.8233 46.9395 47.0485 47.1483 47.3108 47.4496 47.5349 47.7608 47.8578 48.1062 48.3463 48.4381 48.6649 48.8267 48.9234 49.0445 49.1450 49.2690 49.5899 49.6440 49.6820 49.8481 50.0529 50.3115 50.4786 50.6137 50.7419 50.8734 51.2262 51.3450 51.4549 51.6752 51.7944 51.9364 52.0402 52.1948 52.4257 52.6775 52.8174 53.0321 53.2280 53.4001 53.4335 53.5714 53.7041 53.9012 53.9886 54.0703 54.1476 54.3257 54.6071 54.8736 54.9924 55.0875 55.4598 55.6768 56.0165 56.2339 56.4755 56.5754 56.7462 57.0026 57.0947 57.4331 57.6100 57.9179 57.9930 58.0749 58.3997 58.7085 58.8023 58.9475 59.0681 59.1649 59.3782 59.5157 59.8583 59.9878 60.1887 60.2838 60.7767 60.8542 60.9462 61.1216 61.2701 61.5985 61.7552 61.8581 61.9185 62.2096 62.5281 62.5711 62.8206 63.0615 63.3538 63.4533 63.6031 63.7872 63.9259 64.2865 64.3563 64.4895 64.7164 64.8944 65.1413 65.3183 65.7583 65.9688 66.0410 66.3292 66.4224 66.7615 66.8972 67.0934 67.2405 67.3448 67.5528 67.7697 68.0996 68.2686 68.3035 68.4944 68.7451 68.8773 68.9658 69.1988 69.3168 69.6428 69.7110 69.8733 70.0758 70.1749 70.5493 70.8551 71.0531 71.3693 71.6496 71.7255 72.0163 72.3954 72.5393 72.6146 72.7576 73.0347 73.2600 73.7214 73.8449 74.0888 74.3133 74.6397 74.7466 74.9728 75.1567 75.3131 75.5477 75.6424 76.0185 76.2417 76.4837 76.6205 76.9192 77.1181 77.3226 77.5567 77.7575 77.9254 78.0234 78.1786 78.3048 78.3355 78.6686 78.7842 78.9304 78.9387 79.1077 79.3241 79.6416 79.7108 79.9324 80.0691 80.1420 80.1692 80.4733 80.5674 80.8299 80.8989 81.0392 81.2571 81.2884 81.4721 81.5126 81.6114 81.8284 81.9083 82.1578 82.3247 82.4147 82.5294 82.6666 82.9115 83.0095 83.0772 83.3113 83.3606 83.5625 83.7653 83.8017 83.9697 84.1046 84.2574 84.3843 84.4618 84.4835 84.6589 84.6766 84.7478 84.9876 85.0636 85.2699 85.4393 85.5349 85.7202 85.8311 85.9230 86.2349 86.3092 86.3802 86.5167 86.5652 86.6608 86.7459 86.9142 87.0534 87.1210 87.3325 87.4797 87.5295 87.6903 87.7813 87.9558 87.9908 88.1708 88.2594 88.3562 88.4202 88.5681 88.6897 88.7622 89.0135 89.0450 89.2449 89.2958 89.4398 89.5909 89.7561 89.9127 90.0977 90.2000 90.4372 90.5797 90.6498 90.6846 90.8919 90.9184 91.0659 91.2707 91.6148 91.8407 91.9960 92.0186 92.3856 92.5057 92.5646 92.7320 92.7714 92.9159 93.0189 93.1008 93.3005 93.3159 93.4377 93.7517 93.8584 94.0321 94.3262 94.4237 94.5594 94.6409 94.7185 94.8968 95.0647 95.1873 95.2826 95.4737 95.6113 95.7971 95.8473 95.9610 96.1075 96.4120 96.4632 96.5554 96.7136 96.9347 97.0522 97.1354 97.2388 97.4933 97.6278 97.7594 97.8485 98.0526 98.0654 98.3015 98.3625 98.5840 98.7000 98.8686 99.0592 99.2688 99.4641 99.6755 99.8414 100.0260 100.3384 100.6748 100.8626 100.9974 101.2464 101.3696 101.6004 101.8668 101.9760 102.1932 102.5021 102.5894 102.7612 102.8607 103.0058 103.1513 103.2729 103.5280 103.5656 103.8616 104.0166 104.1191 104.3406 104.6354 104.7805 104.9886 105.1361 105.4455 105.6605 105.8525 106.0571 106.2820 106.6537 106.7308 106.8804 106.9516 107.0947 107.2792 107.5429 107.7304 107.9205 108.0623 108.3105 108.3931 108.5935 108.6936 108.9656 109.0342 109.2357 109.3622 109.5349 109.8889 109.9828 110.2393 110.2966 110.5441 110.6497 110.7158 110.7849 111.0918 111.3763 111.5361 111.6271 111.8440 111.9959 112.1932 112.2378 112.3608 112.5834 112.8403 113.0092 113.0410 113.1873 113.3938 113.5280 113.7391 113.7492 114.0591 114.1059 114.2569 114.3636 114.4782 114.5349 114.7286 115.0096 115.0832 115.2603 115.4273 115.6057 115.8873 116.0382 116.2527 116.4521 116.5066 116.8924 117.0175 117.2083 117.4510 117.6880 117.8907 118.0303 118.1484 118.2855 118.3762 118.6993 118.9172 119.0575 119.3679 119.5566 119.8788 120.0209 120.1887 120.3786 120.4969 120.6998 120.9600 121.0056 121.4397 121.5429 121.7282 122.0122 122.2113 122.6199 123.0150 123.1742 123.4936 123.7965 124.0334 124.2856 124.3967 124.5957 124.7101 124.8573 125.2774 125.5640 125.8158 125.8784 126.2453 126.5787 126.9289 127.2184 127.5395 127.8586 128.0609 128.1717 128.5918 128.7131 128.8541 129.3440 129.4124 129.5272 129.7061 130.0822 130.7292 130.7795 130.9834 131.1286 131.2503 131.5555 131.9285 132.2558 132.3765 132.6305 132.8479 133.2207 133.3259 133.5230 133.7436 133.8350 133.9316 134.3946 134.5091 134.6186 134.8250 135.3310 135.5897 135.7101 135.8308 136.0083 136.5501 136.6382 136.7937 137.1964 137.3152 137.5977 137.6456 137.8750 138.4006 138.6681 138.8149 138.8897 139.1113 139.5346 139.6734 139.7891 140.0443 140.2754 140.3541 140.4998 140.7275 140.8965 141.1471 141.2470 141.3059 141.5200 141.6663 141.8293 141.8683 141.9532 142.1202 142.1879 142.2377 142.4472 142.4663 142.5292 142.9236 142.9411 143.2586 143.4854 143.6830 143.7449 144.0942 144.2088 144.2944 144.3914 144.5830 144.6703 144.7956 144.9832 145.1948 145.7132 145.8249 146.0577 146.2151 146.3494 146.4580 146.5833 146.6462 147.0066 147.1026 147.2706 147.5735 147.6755 147.6989 148.0368 148.2225 148.4048 148.5975 148.9030 149.1345 149.5028 149.5472 149.6946 149.8346 149.9171 150.4235 150.5148 150.7242 151.0196 151.2751 151.6631 151.8545 152.0033 152.3327 152.5756 152.6908 152.9458 153.0345 153.2154 153.3129 153.4931 153.6766 153.7136 154.0539 154.3209 154.5597 154.7749 155.0256 155.0800 155.3272 155.8129 155.8614 156.1385 156.1975 156.3080 156.7590 156.9591 157.0788 157.7546 158.2176 158.3923 158.6607 158.9956 159.1149 159.4446 159.5722 159.9817 160.7155 161.0023 161.0584 161.5097 162.0631 162.4799 163.2623 163.5778 163.8457 164.1747 164.7081 164.9461 165.4827 166.6349 167.3182 167.9142 168.2436 168.4010 168.6200 170.3289 170.6924 170.9477 172.6555 172.9694 173.5204 173.6839 174.2040 174.9272 176.1303 176.4120 176.8439 177.4024 178.1637 178.7949 180.2399 181.5691 183.4291 184.6987 184.8427 185.6519 185.7984 186.1129 186.5470 187.2776 187.4278 187.4489 188.5303 188.5582 189.1065 189.8508 190.8886 191.1757 191.7007 191.9083 192.8220 195.4336 195.6839 196.4995 199.6951 200.7588 201.0931 201.2978 205.8833 207.3163 207.4616 213.5595 216.5858 221.2960 222.6274 223.4229 226.2584 229.7112 259.1048 264.5931 275.9370 294.5808 296.8089 312.5906 615.6459 622.2342 628.7487 630.7576 632.0471 634.4872 635.4059 638.5347 639.5562 641.4136 642.2044 644.1938 645.6509 646.3149 646.6875 647.4245 649.2091 714.5740 885.5329 888.2720 889.2311 892.0699 895.2909 901.7806 906.3056 1191.4842 1198.4543 1200.0281 1208.4382 1210.6684 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 Cl S O O O O O N N N N N N N 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 -0.017548 0.872818 -0.506859 -0.486060 -0.463393 -0.296425 -0.297841 0.228804 -0.331330 -0.321821 -0.208329 -0.125006 -0.402162 -0.420893 -0.164962 0.144909 -0.090269 0.213605 -0.121279 -0.098782 -0.144133 0.144325 -0.269515 0.349311 0.354179 0.374466 0.431260 -0.303675 -0.116224 -0.115647 0.107792 0.050532 0.087782 0.079243 0.161614 0.162975 0.090052 0.068000 0.098050 0.194586 0.147228 0.128747 0.144913 0.085596 0.133251 0.114842 0.115174 0.218098 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 Cl S O O O O O N N N N N N N 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 17.0175 15.1272 8.5069 8.4861 8.4634 8.2964 8.2978 6.7712 7.3313 7.3218 7.2083 7.1250 7.4022 7.4209 6.1650 5.8551 6.0903 5.7864 6.1213 6.0988 6.1441 5.8557 6.2695 5.6507 5.6458 5.6255 5.5687 6.3037 6.1162 6.1156 0.8922 0.9495 0.9122 0.9208 0.8384 0.8370 0.9099 0.9320 0.9019 0.8054 0.8528 0.8713 0.8551 0.9144 0.8667 0.8852 0.8848 0.7819 17.0000 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 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 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 -0.0175 0.8728 -0.5069 -0.4861 -0.4634 -0.2964 -0.2978 0.2288 -0.3313 -0.3218 -0.2083 -0.1250 -0.4022 -0.4209 -0.1650 0.1449 -0.0903 0.2136 -0.1213 -0.0988 -0.1441 0.1443 -0.2695 0.3493 0.3542 0.3745 0.4313 -0.3037 -0.1162 -0.1156 0.1078 0.0505 0.0878 0.0792 0.1616 0.1630 0.0901 0.0680 0.0981 0.1946 0.1472 0.1287 0.1449 0.0856 0.1333 0.1148 0.1152 0.2181 1.3043 5.8864 1.9712 2.0118 2.0460 2.1111 2.1269 3.3998 2.8640 3.1306 3.0717 3.1814 2.9591 2.9685 3.8157 3.9502 3.8768 3.9864 3.8682 3.9190 4.0460 4.2445 3.9319 4.4157 4.2472 3.9855 4.0024 3.9146 3.8317 3.8452 1.0148 1.0323 1.0087 1.0048 0.9906 0.9998 1.0002 1.0084 1.0045 1.0148 1.0158 0.9948 0.9957 0.9961 0.9933 0.9953 0.9951 1.0705 1.3043 5.8864 1.9712 2.0118 2.0460 2.1111 2.1269 3.3998 2.8640 3.1306 3.0717 3.1814 2.9591 2.9685 3.8157 3.9502 3.8768 3.9864 3.8682 3.9190 4.0460 4.2445 3.9319 4.4157 4.2472 3.9855 4.0024 3.9146 3.8317 3.8452 1.0148 1.0323 1.0087 1.0048 0.9906 0.9998 1.0002 1.0084 1.0045 1.0148 1.0158 0.9948 0.9957 0.9961 0.9933 0.9953 0.9951 1.0705 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.2527 1.8336 1.8795 1.0235 0.9643 1.9666 1.1756 0.8603 1.1944 0.8653 0.9396 1.1664 1.1749 1.6297 1.4883 1.4506 1.1420 0.8745 1.1591 1.1158 0.9304 1.4338 1.2889 0.1215 1.5093 1.3317 1.4246 0.9346 1.2178 0.9221 1.0037 0.9914 1.1759 0.9338 0.9901 1.0106 1.6283 0.9731 0.9769 0.9943 0.9909 0.9992 1.4044 1.3588 0.9814 0.9832 0.9818 0.9758 0.9808 0.9779 0.9787 0 21 1 2 1 3 1 10 1 14 4 23 5 25 5 28 6 26 6 29 7 8 7 14 7 17 8 15 9 17 9 21 10 23 10 47 11 23 11 24 11 39 12 24 12 25 12 47 13 24 13 26 14 21 15 16 15 19 16 18 16 30 16 31 17 20 18 22 18 32 18 33 19 20 19 34 20 35 22 36 22 37 22 38 25 27 26 27 27 40 28 41 28 42 28 43 29 44 29 45 29 46 -0.031007965 -2238.529949355137 44.88273 -39.89207 4.99066 15.81897 -12.17843 3.64054 -16.34368 15.58078 -0.76290 6.22432 15.82098