Orca 5.0.2 RELEASE 1 2 3 4 5 17s13p8d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 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 Br Br Br Br O O O N C C C 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 1 1 1 1 2 2 2 3 4 4 4 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 5 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.475,-1.8278,-1.4445;3.2047,.9511,.6009;1.4782,-.7344,2.6105;4.3506,-1.6971,1.8655;-2.5347,-1.0619,.8572;-1.4507,.5946,-.1782;-5.5715,2.8397,-2.3246;-5.2288,-1.3935,2.7385;-.0227,-1.9866,-1.4164;.8863,-1.151,-.5685;-.4486,-1.5751,-.016;2.1638,-1.6837,.0109;.2248,-3.4636,-1.6066;-.6404,-1.3349,-2.6283;-1.4874,-.5489,.1933;2.7614,-.8454,1.1547;-3.6567,-.2024,1.0259;-4.3823,.0457,-.2762;-4.5278,-.8876,1.9828;-4.6436,1.3514,-.6616;-4.7541,-1.024,-1.0815;-5.2628,1.5896,-1.8823;-5.3878,-.7709,-2.2879;-5.6363,.5299,-2.698;-4.8017,3.9237,-1.9961;-3.4127,3.876,-1.9697;-5.4745,5.1121,-1.7493;-2.7028,5.0315,-1.6758;-4.7502,6.2622,-1.4715;-3.3636,6.2265,-1.4253;.937,-.1122,-.8795;-.468,-2.3918,.6973;2.0295,-2.6989,.3938;.6356,-3.9527,-.7231;-.7157,-3.9663,-1.8395;.9056,-3.6405,-2.4402;-.0052,-1.5063,-3.499;-1.6187,-1.7693,-2.8431;-.7642,-.2587,-2.525;-3.3575,.7476,1.4812;-4.3527,2.1695,-.0145;-4.5538,-2.0439,-.7774;-5.6835,-1.5943,-2.9243;-6.1197,.7252,-3.647;-2.8804,2.9545,-2.1711;-6.5567,5.1355,-1.7806;-1.6215,4.9927,-1.6487;-5.2777,7.1883,-1.2825;-2.8017,7.1231,-1.1992; 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 functions 1715 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 322 Dim 1264 ENuc 5545.5344805056 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 SHARK and LIBINT hybrid scheme 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 6.748e-06 Time for diagonalization 0.428 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.372 sec Total time needed 0.808 sec 35 35 35 35 8 8 8 7 6 6 6 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 1 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.475,-1.8278,-1.4445;3.2047,.9511,.6009;1.4782,-.7344,2.6105;4.3506,-1.6971,1.8655;-2.5347,-1.0619,.8572;-1.4507,.5946,-.1782;-5.5715,2.8397,-2.3246;-5.2288,-1.3935,2.7385;-.0227,-1.9866,-1.4164;.8863,-1.151,-.5685;-.4486,-1.5751,-.016;2.1638,-1.6837,.0109;.2248,-3.4636,-1.6066;-.6404,-1.3349,-2.6283;-1.4874,-.5489,.1933;2.7614,-.8454,1.1547;-3.6567,-.2024,1.0259;-4.3823,.0457,-.2762;-4.5278,-.8876,1.9828;-4.6436,1.3514,-.6616;-4.7541,-1.024,-1.0815;-5.2628,1.5896,-1.8823;-5.3878,-.7709,-2.2879;-5.6363,.5299,-2.698;-4.8017,3.9237,-1.9961;-3.4127,3.876,-1.9697;-5.4745,5.1121,-1.7493;-2.7028,5.0315,-1.6758;-4.7502,6.2622,-1.4715;-3.3636,6.2265,-1.4253;.937,-.1122,-.8795;-.468,-2.3918,.6973;2.0295,-2.6989,.3938;.6356,-3.9527,-.7231;-.7157,-3.9663,-1.8395;.9056,-3.6405,-2.4402;-.0052,-1.5063,-3.499;-1.6187,-1.7693,-2.8431;-.7642,-.2587,-2.525;-3.3575,.7476,1.4812;-4.3527,2.1695,-.0145;-4.5538,-2.0439,-.7774;-5.6835,-1.5943,-2.9243;-6.1197,.7252,-3.647;-2.8804,2.9545,-2.1711;-6.5567,5.1355,-1.7806;-1.6215,4.9927,-1.6487;-5.2777,7.1883,-1.2825;-2.8017,7.1231,-1.1992; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 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 "1-OCTANOL" 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.475,-1.8278,-1.4445;3.2047,.9511,.6009;1.4782,-.7344,2.6105;4.3506,-1.6971,1.8655;-2.5347,-1.0619,.8572;-1.4507,.5946,-.1782;-5.5715,2.8397,-2.3246;-5.2288,-1.3935,2.7385;-.0227,-1.9866,-1.4164;.8863,-1.151,-.5685;-.4486,-1.5751,-.016;2.1638,-1.6837,.0109;.2248,-3.4636,-1.6066;-.6404,-1.3349,-2.6283;-1.4874,-.5489,.1933;2.7614,-.8454,1.1547;-3.6567,-.2024,1.0259;-4.3823,.0457,-.2762;-4.5278,-.8876,1.9828;-4.6436,1.3514,-.6616;-4.7541,-1.024,-1.0815;-5.2628,1.5896,-1.8823;-5.3878,-.7709,-2.2879;-5.6363,.5299,-2.698;-4.8017,3.9237,-1.9961;-3.4127,3.876,-1.9697;-5.4745,5.1121,-1.7493;-2.7028,5.0315,-1.6758;-4.7502,6.2622,-1.4715;-3.3636,6.2265,-1.4253;.937,-.1122,-.8795;-.468,-2.3918,.6973;2.0295,-2.6989,.3938;.6356,-3.9527,-.7231;-.7157,-3.9663,-1.8395;.9056,-3.6405,-2.4402;-.0052,-1.5063,-3.499;-1.6187,-1.7693,-2.8431;-.7642,-.2587,-2.525;-3.3575,.7476,1.4812;-4.3527,2.1695,-.0145;-4.5538,-2.0439,-.7774;-5.6835,-1.5943,-2.9243;-6.1197,.7252,-3.647;-2.8804,2.9545,-2.1711;-6.5567,5.1355,-1.7806;-1.6215,4.9927,-1.6487;-5.2777,7.1883,-1.2825;-2.8017,7.1231,-1.1992; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br O N C H 3.0600 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2635 GEPOL Volume 4362.9821 GEPOL Surface-area 1991.6917 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.14524677 5545.53448051 -16972.67972727 -26921.46538414 9948.78565687 -0.03060697 -22834.80782851 11407.66258174 2.00170786 160.999962379570 160.999962379570 321.999924759139 -389.800018861860 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 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -13141.8087 -13141.7583 -13141.7279 -13141.2666 -1704.3464 -1704.2975 -1704.2687 -1703.8082 -1535.6849 -1535.6347 -1535.6059 -1535.5996 -1535.5994 -1535.5518 -1535.5504 -1535.5229 -1535.5207 -1535.1423 -1535.0666 -1535.0635 -525.3091 -524.6992 -523.4841 -392.9479 -284.7609 -283.7830 -282.8863 -282.3876 -281.7460 -281.5725 -281.2823 -280.7365 -280.5595 -280.5546 -280.4451 -280.0273 -279.9978 -279.9031 -279.8895 -279.8367 -279.8253 -279.7911 -279.7420 -279.6473 -279.4115 -279.3286 -240.3687 -240.3218 -240.2942 -239.8271 -181.2366 -181.1893 -181.1628 -180.8896 -180.8853 -180.8430 -180.8389 -180.8159 -180.8099 -180.6752 -180.3587 -180.3547 -75.4269 -75.3805 -75.3529 -75.3321 -75.3290 -75.2856 -75.2817 -75.2597 -75.2543 -75.0444 -75.0440 -74.9982 -74.9976 -74.9697 -74.9692 -74.8679 -74.7822 -74.7798 -74.5196 -74.5190 -34.2433 -33.0501 -31.6532 -28.4901 -28.3526 -27.5637 -27.2156 -26.6836 -25.5026 -25.3144 -24.6292 -24.5892 -24.1888 -23.7735 -23.6628 -23.4387 -23.0337 -22.5672 -22.0404 -21.2517 -20.6741 -20.1028 -19.7178 -19.4554 -19.1837 -18.5840 -18.3922 -17.9439 -17.4969 -17.2311 -17.0077 -16.5261 -16.2624 -16.1676 -16.0451 -15.9105 -15.7747 -15.5857 -15.2924 -15.1312 -14.8385 -14.6231 -14.4660 -14.3735 -14.2926 -14.0438 -13.9574 -13.8863 -13.8137 -13.4399 -13.3482 -13.2251 -13.1186 -13.0935 -12.9579 -12.7769 -12.6729 -12.5853 -12.3825 -12.3687 -12.2239 -12.0680 -11.7477 -11.6507 -11.4847 -11.4396 -11.2670 -10.9666 -10.8837 -10.8342 -10.7107 -10.4225 -10.1960 -10.1106 -9.8919 -9.6807 -9.4700 -9.4363 -8.4765 0.2997 0.7857 0.9748 1.3196 1.5964 1.6713 1.7032 2.0051 2.4767 2.6187 2.9318 3.1170 3.5500 3.6700 3.7701 4.0485 4.1422 4.2813 4.4506 4.5851 4.6224 4.7404 4.9016 4.9221 5.0038 5.1786 5.2630 5.5002 5.5465 5.5665 5.7973 5.8028 6.0154 6.0856 6.1329 6.2109 6.2868 6.3381 6.5039 6.5547 6.7935 6.8237 6.9597 7.0770 7.1233 7.1347 7.2609 7.3647 7.4207 7.5565 7.6121 7.6728 7.7450 7.8129 7.8738 8.0489 8.0872 8.1337 8.1911 8.2457 8.3027 8.4421 8.5005 8.5685 8.6176 8.6992 8.7582 8.7833 8.8173 9.0403 9.0715 9.1815 9.3317 9.3758 9.4175 9.4816 9.5519 9.6277 9.7953 9.8675 9.9667 10.0274 10.1212 10.1941 10.2692 10.3651 10.4184 10.4731 10.7647 10.7804 10.8528 11.0431 11.0548 11.2402 11.2942 11.3668 11.4301 11.5701 11.6752 11.7499 11.8525 11.9396 11.9555 11.9909 12.0777 12.2302 12.3903 12.4332 12.5762 12.6617 12.7616 12.8570 12.9241 13.0283 13.0672 13.1123 13.1542 13.2690 13.4429 13.5039 13.6613 13.7407 13.8066 13.8338 13.9221 14.0683 14.1212 14.2062 14.2969 14.3889 14.5460 14.6275 14.6829 14.7059 14.8303 14.9176 15.0714 15.1344 15.1886 15.2801 15.4334 15.4605 15.5781 15.6892 15.7432 15.8857 15.9066 15.9938 16.0371 16.0936 16.2786 16.2993 16.3964 16.4955 16.5491 16.6340 16.7259 16.7369 16.8838 16.9966 17.2480 17.2817 17.4720 17.4908 17.5652 17.6642 17.8385 17.9190 18.0447 18.0988 18.3421 18.6207 18.7416 18.9871 19.1520 19.1960 19.2686 19.3694 19.6897 19.7010 19.8840 19.9929 20.1034 20.2121 20.2952 20.4264 20.4845 20.5691 20.6478 20.8016 20.8322 20.9608 21.2256 21.2675 21.3236 21.5634 21.6977 21.7809 21.7960 21.9557 22.0144 22.1505 22.2152 22.4264 22.6307 22.7462 22.8879 22.9992 23.2844 23.3945 23.4778 23.5931 23.6351 23.7445 24.0309 24.1775 24.2802 24.4922 24.5795 24.6956 24.7874 25.0550 25.1002 25.1511 25.2244 25.3931 25.4525 25.6129 25.6667 25.8107 25.9113 26.2147 26.2317 26.4115 26.5784 26.7769 26.9709 27.1681 27.2399 27.4549 27.6068 27.6881 27.7729 27.9322 27.9745 28.0292 28.1855 28.4685 28.5796 28.6222 28.8957 28.9532 29.0325 29.2126 29.3904 29.4411 29.4983 29.7012 29.7847 29.9538 30.1120 30.1645 30.2290 30.4277 30.5154 30.5913 30.7029 30.9067 30.9652 31.2910 31.3379 31.4063 31.6157 31.7406 31.8647 32.1078 32.2534 32.4051 32.5417 32.7008 32.8211 32.9138 33.0269 33.1464 33.2631 33.4278 33.5084 33.6848 33.8494 33.8743 34.0641 34.1726 34.2360 34.3915 34.4465 34.6158 34.9664 35.0619 35.1037 35.1718 35.3792 35.5141 35.7138 35.8533 35.9029 36.0434 36.2389 36.2480 36.4274 36.5924 36.6311 36.8750 37.0756 37.1171 37.2098 37.3228 37.3996 37.4681 37.5662 37.7597 37.8268 38.0074 38.1549 38.1737 38.2549 38.3083 38.3793 38.5014 38.5664 38.5971 38.6073 38.6843 38.7976 38.9304 38.9920 39.0841 39.1231 39.2640 39.3512 39.4907 39.6724 39.7582 39.9244 39.9595 40.0445 40.1845 40.2584 40.2925 40.4268 40.5987 40.6595 40.7552 40.9064 41.0669 41.2049 41.3096 41.3860 41.4325 41.5372 41.6923 41.7357 41.8745 41.9925 42.0501 42.1907 42.3043 42.4060 42.4634 42.6930 42.7860 42.8999 43.0184 43.1908 43.2717 43.3441 43.4108 43.5113 43.5894 43.7243 43.9207 43.9952 44.0242 44.1534 44.3022 44.4340 44.5219 44.5526 44.6617 44.6974 44.7795 44.9170 44.9681 45.0140 45.1435 45.2550 45.4466 45.5616 45.7052 45.7173 45.8423 45.8814 46.0347 46.0874 46.2257 46.3538 46.3716 46.5023 46.5854 46.7184 46.7757 46.8120 46.9707 47.0404 47.1854 47.2465 47.3310 47.4210 47.5137 47.5961 47.7954 47.9799 48.0906 48.1352 48.2076 48.3019 48.4523 48.5775 48.7770 48.9396 49.0264 49.1097 49.2448 49.3868 49.5037 49.6819 49.7946 49.9683 50.1237 50.3467 50.5045 50.6158 50.8657 50.9447 51.1398 51.1721 51.4253 51.6261 51.7888 51.9203 52.0995 52.2505 52.5424 52.6861 52.7416 52.9294 52.9583 53.1041 53.1227 53.2187 53.3878 53.6590 53.7857 54.1835 54.4201 54.6496 54.8406 54.9328 54.9792 55.0266 55.2616 55.4136 55.5617 55.8103 55.9881 56.2708 56.3351 56.5019 56.6834 56.8363 56.9261 57.0570 57.2228 57.3389 57.4167 57.6545 57.8675 58.0387 58.2668 58.3725 58.5625 59.0531 59.3043 59.4004 59.6533 59.7487 59.9310 60.2066 60.4534 60.7148 60.9078 61.0881 61.4065 61.5075 62.1805 62.5442 62.7622 62.9317 63.3331 63.5228 63.8052 63.8333 63.8573 64.1831 64.5083 64.6068 64.7655 64.9067 65.0331 65.2650 65.4181 65.8141 65.9573 66.1916 66.3146 66.6203 67.1346 67.2834 67.4434 67.6346 67.8406 68.0326 68.2332 68.4859 68.6327 68.9768 69.2745 69.4603 69.5486 69.7790 69.9475 70.1907 71.2275 71.4282 71.6475 71.9909 72.1000 72.2623 72.6241 72.7532 73.0771 73.2345 73.4172 73.5504 73.6965 73.7351 74.0715 74.2626 74.4603 74.6424 74.8975 75.0154 75.0828 75.4265 75.5840 75.9777 76.1387 76.2304 76.3031 76.4893 76.6776 76.7566 76.8595 77.1462 77.3227 77.6627 77.6725 77.8723 78.0363 78.1882 78.3417 78.4717 78.7861 78.8629 78.9524 79.0343 79.0799 79.1247 79.3804 79.5430 79.6792 79.8201 79.8634 79.9311 79.9776 80.3055 80.4436 80.5533 80.6744 80.8184 81.2139 81.3329 81.5714 81.6276 81.7321 81.9169 82.0631 82.1313 82.3022 82.3164 82.4607 82.6622 82.9349 83.1113 83.2672 83.3784 83.5727 83.7678 83.8767 84.0330 84.1834 84.3957 84.4377 84.5307 84.6271 84.8418 84.8866 84.9811 85.2208 85.3592 85.4220 85.4748 85.6543 85.6992 85.7600 85.8517 85.9777 86.0715 86.2458 86.3179 86.5272 86.6575 86.8108 86.9153 87.1009 87.2460 87.3481 87.6272 87.7587 87.8650 88.0704 88.1894 88.3532 88.4337 88.6175 88.6784 88.8042 88.9203 89.1137 89.2904 89.4051 89.5452 89.5770 89.7458 89.8183 89.8509 89.9320 90.1407 90.1573 90.4576 90.5302 90.8323 90.9145 91.1552 91.2246 91.4076 91.5852 91.7694 91.8811 91.9995 92.1087 92.3506 92.4955 92.6404 92.6774 92.7819 92.9029 92.9421 93.1050 93.1887 93.3642 93.4013 93.4711 93.5767 93.6245 93.8390 93.9194 93.9716 94.0721 94.4013 94.5484 94.6579 94.6858 94.8655 95.1033 95.2494 95.3475 95.5575 95.5982 95.6581 95.7555 96.0044 96.0313 96.3295 96.4697 96.5523 96.7340 96.8475 96.9295 97.1243 97.1533 97.2798 97.3327 97.4547 97.7589 97.9202 97.9979 98.0774 98.2103 98.3458 98.4187 98.5824 98.7326 98.8852 98.9908 99.0666 99.3101 99.4071 99.5750 99.6884 99.8695 100.0095 100.1268 100.4748 100.7696 101.0364 101.0984 101.3050 101.5231 101.8299 102.0006 102.3303 102.4112 102.6044 102.8806 102.9612 103.0677 103.3521 103.5708 103.6728 103.8853 104.2154 104.3179 104.4684 104.7627 104.9133 104.9726 105.1144 105.3754 105.4534 105.5302 105.6337 105.7652 105.8578 105.9587 106.0348 106.2035 106.3326 106.4051 106.5201 106.7565 107.0410 107.1233 107.4162 107.4833 107.6039 107.6934 107.7877 107.9188 108.0846 108.3055 108.4580 108.7831 109.0310 109.1372 109.3567 109.5631 109.7195 109.8600 110.0814 110.2909 110.3542 110.4294 110.6394 110.7341 110.9222 111.0319 111.1724 111.2987 111.5103 111.5597 111.7744 112.0060 112.3576 112.5000 112.6861 112.8096 112.9159 113.0552 113.0872 113.2014 113.3395 113.4394 113.5752 113.6884 113.8138 113.9850 114.0338 114.2519 114.3729 114.6006 114.7592 114.8665 114.9657 115.2129 115.3726 115.4467 115.6509 115.7578 115.8955 115.9846 116.1387 116.1805 116.3347 116.3772 116.5245 116.6579 116.7716 117.0173 117.1369 117.2268 117.3918 117.4134 117.5539 117.7657 117.8629 117.9924 118.0391 118.1892 118.2828 118.3869 118.4244 118.4842 118.5507 118.8391 118.9519 119.0098 119.1136 119.2867 119.4855 119.6209 119.9822 120.0316 120.2732 120.3493 120.3923 120.5015 120.6361 120.7820 120.8580 121.2272 121.3395 121.4296 121.5143 121.8075 122.0754 122.1077 122.3269 122.5273 122.7654 123.0998 123.1559 123.5749 123.7405 124.1571 124.4695 124.5524 124.7748 125.1706 125.3693 125.7657 125.8770 125.9602 126.1602 126.4252 126.5369 126.9070 127.2817 127.3490 127.7642 127.9293 128.0654 128.2969 128.7702 129.0412 129.1915 129.2486 129.3822 129.4225 129.7039 129.7627 129.9147 130.2115 130.3056 130.4867 130.5383 130.8216 130.8796 131.1277 131.3502 131.4827 131.6361 131.8965 132.0758 132.2338 132.3503 132.5252 132.7961 132.9144 133.1936 133.4324 133.7047 133.9766 134.0461 134.2159 134.6304 134.9350 135.0295 135.3813 135.5044 135.6779 136.2814 136.5000 137.0599 137.3224 137.3692 137.9058 138.2228 138.4161 138.7382 138.8972 139.1691 139.2551 139.5451 139.6512 139.8655 140.3685 140.5136 141.1509 141.3521 141.9131 142.0541 142.3585 142.8787 143.1555 143.5359 143.7709 144.0735 144.2843 144.3951 144.4728 144.5323 144.6263 145.2091 145.3320 145.5999 145.7947 146.2600 146.5665 146.7567 147.0993 147.3004 147.4938 147.7066 147.9043 148.1372 148.3577 148.5030 148.5974 149.0866 149.4727 149.8536 150.0307 150.1043 150.4171 150.6716 150.9294 151.2358 151.7714 152.2749 152.3612 152.4782 152.8804 153.3303 153.9669 154.4976 154.8481 154.9050 155.7883 155.8491 155.9579 156.1669 156.6470 157.0126 157.2166 157.3080 157.8081 158.0658 158.9062 159.1932 159.6371 159.8568 160.2482 160.3879 160.6726 160.9082 161.9480 162.3084 162.4794 162.5607 163.2415 164.4313 165.4477 167.0022 167.9768 169.2689 170.2654 171.5827 172.3090 172.7581 172.8946 174.5076 175.4085 177.7816 177.9838 178.9925 180.9315 182.6099 185.4117 186.4457 186.9365 187.5028 189.1179 189.4068 192.2412 192.4316 193.3003 194.9647 196.7613 199.1543 202.4500 204.9831 206.5358 207.0504 209.8234 211.2801 211.7051 212.8252 605.0238 618.0277 621.1126 625.7237 627.2024 630.6366 631.5528 631.9258 632.4692 634.0868 634.2454 635.1747 636.6974 636.7672 637.7240 639.6982 642.7187 643.5056 648.2041 650.8901 657.3076 658.0744 876.2096 1200.7375 1212.8763 1214.9841 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 Br Br Br Br O O O N C C C 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 -0.081379 -0.011418 -0.011532 -0.002335 -0.269739 -0.426786 -0.323859 -0.085590 0.096818 -0.087137 -0.148572 -0.155808 -0.265002 -0.257952 0.379520 0.034034 0.403972 0.035036 -0.225696 -0.214216 -0.255444 0.305101 -0.110760 -0.233815 0.305611 -0.209977 -0.257627 -0.139179 -0.115274 -0.188185 0.116602 0.120207 0.167717 0.092454 0.108775 0.099571 0.101853 0.100351 0.094076 0.139547 0.145733 0.146042 0.159222 0.148344 0.158001 0.145139 0.158732 0.157385 0.157439 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 Br Br Br Br O O O N C C C 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 35.0814 35.0114 35.0115 35.0023 8.2697 8.4268 8.3239 7.0856 5.9032 6.0871 6.1486 6.1558 6.2650 6.2580 5.6205 5.9660 5.5960 5.9650 6.2257 6.2142 6.2554 5.6949 6.1108 6.2338 5.6944 6.2100 6.2576 6.1392 6.1153 6.1882 0.8834 0.8798 0.8323 0.9075 0.8912 0.9004 0.8981 0.8996 0.9059 0.8605 0.8543 0.8540 0.8408 0.8517 0.8420 0.8549 0.8413 0.8426 0.8426 35.0000 35.0000 35.0000 35.0000 8.0000 8.0000 8.0000 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 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 -0.0814 -0.0114 -0.0115 -0.0023 -0.2697 -0.4268 -0.3239 -0.0856 0.0968 -0.0871 -0.1486 -0.1558 -0.2650 -0.2580 0.3795 0.0340 0.4040 0.0350 -0.2257 -0.2142 -0.2554 0.3051 -0.1108 -0.2338 0.3056 -0.2100 -0.2576 -0.1392 -0.1153 -0.1882 0.1166 0.1202 0.1677 0.0925 0.1088 0.0996 0.1019 0.1004 0.0941 0.1395 0.1457 0.1460 0.1592 0.1483 0.1580 0.1451 0.1587 0.1574 0.1574 1.1828 1.2229 1.2253 1.2294 2.1343 2.0846 2.0931 3.1127 3.8763 3.7400 3.8665 4.0586 3.8968 3.9009 4.1921 4.3512 3.7339 3.5724 4.0734 3.9517 3.9714 3.7210 3.8959 4.0117 3.6772 3.9151 4.0153 3.8900 3.8777 3.9134 1.0451 1.0223 0.9942 1.0043 1.0026 1.0055 1.0040 1.0017 1.0148 1.0176 1.0056 1.0121 0.9889 1.0056 0.9981 1.0088 0.9905 0.9891 0.9906 1.1828 1.2229 1.2253 1.2294 2.1343 2.0846 2.0931 3.1127 3.8763 3.7400 3.8665 4.0586 3.8968 3.9009 4.1921 4.3512 3.7339 3.5724 4.0734 3.9517 3.9714 3.7210 3.8959 4.0117 3.6772 3.9151 4.0153 3.8900 3.8777 3.9134 1.0451 1.0223 0.9942 1.0043 1.0026 1.0055 1.0040 1.0017 1.0148 1.0176 1.0056 1.0121 0.9889 1.0056 0.9981 1.0088 0.9905 0.9891 0.9906 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.0513 1.0957 1.0905 1.1201 1.1594 0.8648 1.9347 0.9765 0.9312 3.0574 0.9591 0.8603 0.9469 0.9461 0.9426 0.8915 0.9631 1.0000 1.0166 0.9764 0.9960 0.9873 0.9868 0.9930 0.9872 0.9939 0.9852 0.8803 0.9357 0.9861 1.3616 1.3337 1.3664 0.9622 1.4350 0.9949 1.3808 1.4304 0.9822 0.9817 1.3493 1.3819 1.4193 0.9658 1.4318 0.9855 1.4155 0.9770 1.4044 0.9784 0.9826 0 11 1 15 2 15 3 15 4 14 4 16 5 14 6 21 6 24 7 18 8 9 8 10 8 12 8 13 9 10 9 11 9 30 10 14 10 31 11 15 11 32 12 33 12 34 12 35 13 36 13 37 13 38 16 17 16 18 16 39 17 19 17 20 19 21 19 40 20 22 20 41 21 23 22 23 22 42 23 43 24 25 24 26 25 27 25 44 26 28 26 45 27 29 27 46 28 29 28 47 29 48 -0.030063314 -11427.175310079858 -155.44123 155.82204 0.38081 36.91843 -37.30126 -0.38283 -59.02377 57.69543 -1.32835 1.43390 3.64469