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:4.0147,-2.5609,1.3451;1.8543,-3.8995,-.9936;1.0607,-.993,-1.8892;4.045,-1.8914,-2.029;-1.466,.6801,.616;-1.5714,-1.4064,1.3984;-5.6001,4.592,.9948;-3.4706,-1.0707,-1.4963;1.2924,-.701,2.5556;1.4048,-1.4904,1.292;.532,-.2566,1.3184;2.6357,-1.501,.4352;2.3988,.2298,2.9925;.5756,-1.3447,3.7158;-.9199,-.4264,1.1441;2.4206,-2.052,-.9857;-2.8654,.6612,.3708;-3.2768,2.0403,-.0768;-3.1864,-.3261,-.6693;-4.2219,2.7327,.6634;-2.7109,2.6134,-1.2107;-4.6195,4.0006,.2578;-3.1143,3.8798,-1.6002;-4.0706,4.5803,-.8778;-5.6209,5.9483,1.1816;-6.8616,6.5677,1.1388;-4.4726,6.6752,1.4718;-6.9533,7.9289,1.3915;-4.5787,8.038,1.7103;-5.8143,8.6707,1.6716;.8625,-2.4306,1.3153;.935,.6348,.8514;3.0487,-.4934,.3368;3.1412,-.3037,3.5871;2.9145,.7114,2.1618;1.9857,1.0238,3.6169;1.2992,-1.867,4.3439;.0858,-.5906,4.3342;-.1739,-2.0711,3.4098;-3.4171,.3781,1.2724;-4.6596,2.2914,1.5509;-1.9713,2.0786,-1.794;-2.6883,4.3306,-2.4868;-4.3845,5.5616,-1.2104;-7.7475,5.9856,.9174;-3.5049,6.1912,1.5189;-7.9225,8.4099,1.3624;-3.685,8.6057,1.9356;-5.8887,9.7331,1.8628; 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 5416.2777681192 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 7.001e-06 Time for diagonalization 0.416 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.359 sec Total time needed 0.783 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:4.0147,-2.5609,1.3451;1.8543,-3.8995,-.9936;1.0607,-.993,-1.8892;4.045,-1.8914,-2.029;-1.466,.6801,.616;-1.5714,-1.4064,1.3984;-5.6001,4.592,.9948;-3.4706,-1.0707,-1.4963;1.2924,-.701,2.5556;1.4048,-1.4904,1.292;.532,-.2566,1.3184;2.6357,-1.501,.4352;2.3988,.2298,2.9925;.5756,-1.3447,3.7158;-.9199,-.4264,1.1441;2.4206,-2.052,-.9857;-2.8654,.6612,.3708;-3.2768,2.0403,-.0768;-3.1864,-.3261,-.6693;-4.2219,2.7327,.6634;-2.7109,2.6134,-1.2107;-4.6195,4.0006,.2578;-3.1143,3.8798,-1.6002;-4.0706,4.5803,-.8778;-5.6209,5.9483,1.1816;-6.8616,6.5677,1.1388;-4.4726,6.6752,1.4718;-6.9533,7.9289,1.3915;-4.5787,8.038,1.7103;-5.8143,8.6707,1.6716;.8625,-2.4306,1.3153;.935,.6348,.8514;3.0487,-.4934,.3368;3.1412,-.3037,3.5871;2.9145,.7114,2.1617;1.9857,1.0238,3.6169;1.2992,-1.867,4.3439;.0858,-.5906,4.3342;-.1739,-2.0711,3.4098;-3.4171,.3781,1.2724;-4.6596,2.2914,1.5509;-1.9713,2.0786,-1.794;-2.6883,4.3306,-2.4868;-4.3845,5.5616,-1.2104;-7.7475,5.9856,.9174;-3.5049,6.1912,1.5189;-7.9225,8.4099,1.3624;-3.685,8.6057,1.9356;-5.8887,9.7331,1.8628; 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:4.0147,-2.5609,1.3451;1.8543,-3.8995,-.9936;1.0607,-.993,-1.8892;4.045,-1.8914,-2.029;-1.466,.6801,.616;-1.5714,-1.4064,1.3984;-5.6001,4.592,.9948;-3.4706,-1.0707,-1.4963;1.2924,-.701,2.5556;1.4048,-1.4904,1.292;.532,-.2566,1.3184;2.6357,-1.501,.4352;2.3988,.2298,2.9925;.5756,-1.3447,3.7158;-.9199,-.4264,1.1441;2.4206,-2.052,-.9857;-2.8654,.6612,.3708;-3.2768,2.0403,-.0768;-3.1864,-.3261,-.6693;-4.2219,2.7327,.6634;-2.7109,2.6134,-1.2107;-4.6195,4.0006,.2578;-3.1143,3.8798,-1.6002;-4.0706,4.5803,-.8778;-5.6209,5.9483,1.1816;-6.8616,6.5677,1.1388;-4.4726,6.6752,1.4718;-6.9533,7.9289,1.3915;-4.5787,8.038,1.7103;-5.8143,8.6707,1.6716;.8625,-2.4306,1.3153;.935,.6348,.8514;3.0487,-.4934,.3368;3.1412,-.3037,3.5871;2.9145,.7114,2.1618;1.9857,1.0238,3.6169;1.2992,-1.867,4.3439;.0858,-.5906,4.3342;-.1739,-2.0711,3.4098;-3.4171,.3781,1.2724;-4.6596,2.2914,1.5509;-1.9713,2.0786,-1.794;-2.6883,4.3306,-2.4868;-4.3845,5.5616,-1.2104;-7.7475,5.9856,.9174;-3.5049,6.1912,1.5189;-7.9225,8.4099,1.3624;-3.685,8.6057,1.9356;-5.8887,9.7331,1.8628; 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 2626 GEPOL Volume 4362.1762 GEPOL Surface-area 1957.4169 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -11427.14639398 5416.27776812 -16843.42416210 -26663.68784511 9820.26368301 -0.03346296 -22834.81147830 11407.66508431 2.00170774 161.000167191116 161.000167191116 322.000334382231 -389.800586920574 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 -13141.8086 -13141.7548 -13141.7244 -13141.2692 -1704.3432 -1704.2931 -1704.2653 -1703.8102 -1535.6819 -1535.6308 -1535.6024 -1535.5965 -1535.5961 -1535.5472 -1535.5460 -1535.5196 -1535.5175 -1535.1443 -1535.0687 -1535.0655 -525.3176 -524.6925 -523.4809 -392.8776 -284.7632 -283.7809 -282.8673 -282.3906 -281.7559 -281.5803 -281.2199 -280.7401 -280.6038 -280.5833 -280.4442 -280.0357 -280.0274 -279.9619 -279.9293 -279.8614 -279.8438 -279.8120 -279.7586 -279.6693 -279.4087 -279.3028 -240.3641 -240.3175 -240.2915 -239.8295 -181.2323 -181.1858 -181.1599 -180.8847 -180.8804 -180.8382 -180.8340 -180.8132 -180.8072 -180.6779 -180.3607 -180.3571 -75.4223 -75.3770 -75.3503 -75.3279 -75.3242 -75.2810 -75.2773 -75.2568 -75.2509 -75.0393 -75.0391 -74.9928 -74.9923 -74.9671 -74.9664 -74.8705 -74.7847 -74.7821 -74.5217 -74.5213 -34.2615 -33.0602 -31.6352 -28.4315 -28.3585 -27.5583 -27.2514 -26.6958 -25.4996 -25.3184 -24.6231 -24.5873 -24.2945 -23.7314 -23.6434 -23.3119 -23.0664 -22.5459 -22.0325 -21.3182 -20.6368 -20.1107 -19.7487 -19.6386 -19.1381 -18.7556 -18.4806 -18.0598 -17.5615 -17.0770 -16.9313 -16.5066 -16.2230 -16.1490 -16.0666 -15.9071 -15.8252 -15.3468 -15.2585 -15.1881 -14.8389 -14.6105 -14.4481 -14.4061 -14.3276 -14.0511 -13.9842 -13.9102 -13.7907 -13.5463 -13.3682 -13.1954 -13.1190 -13.0128 -12.9666 -12.9031 -12.7155 -12.4877 -12.3573 -12.2351 -12.1776 -11.8622 -11.7880 -11.7746 -11.6442 -11.4451 -11.2707 -10.9375 -10.8469 -10.8004 -10.7044 -10.4339 -10.2249 -10.0987 -9.8868 -9.7546 -9.5224 -9.4385 -8.5257 0.2897 0.7492 0.9340 1.3673 1.5889 1.6576 1.6832 1.9334 2.5070 2.6622 2.9619 3.2963 3.6216 3.7442 3.8539 4.0836 4.2025 4.3151 4.4891 4.5709 4.7119 4.7547 4.8615 4.9247 5.0075 5.1667 5.2275 5.3213 5.5056 5.5716 5.7335 5.8689 5.9427 5.9922 6.1559 6.1833 6.3069 6.3964 6.4909 6.5912 6.6551 6.7671 6.8486 6.9840 7.0269 7.1504 7.2744 7.3633 7.3873 7.5260 7.6067 7.6438 7.7477 7.8162 7.9104 8.0103 8.0808 8.1806 8.1843 8.2273 8.3016 8.3794 8.4545 8.5081 8.6258 8.6420 8.7243 8.7626 8.8803 8.9298 9.0266 9.0754 9.1403 9.3169 9.3761 9.5067 9.5843 9.6181 9.7630 9.8648 9.9277 10.0042 10.0662 10.1146 10.2686 10.2962 10.4630 10.4779 10.6692 10.7246 10.8368 10.8958 10.9508 11.1519 11.2683 11.3358 11.4089 11.4446 11.5847 11.6421 11.7673 11.8617 11.9201 12.0005 12.1991 12.2774 12.3381 12.4515 12.4918 12.5646 12.6700 12.7959 12.8462 13.0133 13.0756 13.1316 13.1495 13.1941 13.3881 13.4461 13.5742 13.5946 13.7923 13.8518 13.9514 13.9908 14.0438 14.1118 14.2456 14.2695 14.4317 14.4668 14.5836 14.7837 14.8972 14.9381 15.0364 15.1352 15.1464 15.2685 15.3839 15.4457 15.5443 15.6118 15.6807 15.7054 15.7443 15.9033 15.9615 16.0718 16.1212 16.2143 16.2526 16.3426 16.4495 16.5054 16.5529 16.6333 16.7493 16.7764 16.9317 17.1521 17.2535 17.3093 17.3711 17.6380 17.8034 17.9108 17.9883 18.0680 18.3340 18.4651 18.5250 18.7004 18.8577 18.9839 19.1452 19.2922 19.4175 19.6379 19.8362 19.9040 19.9918 20.0717 20.0931 20.3350 20.3696 20.4820 20.5615 20.7255 20.8444 20.9754 21.0419 21.0600 21.3488 21.3608 21.4305 21.5258 21.6670 21.8122 21.8759 21.9408 22.1344 22.3422 22.4448 22.7387 22.7727 22.8857 23.0947 23.2829 23.3269 23.3631 23.5971 23.9152 23.9341 23.9688 24.1555 24.3337 24.4010 24.4693 24.5255 24.8296 24.9102 25.1057 25.1532 25.3322 25.4254 25.4762 25.7534 25.9841 26.0989 26.2804 26.3587 26.3888 26.6237 26.7503 26.8419 27.0082 27.1589 27.2680 27.3730 27.4147 27.6249 27.7219 27.7894 27.8934 28.0945 28.2896 28.5588 28.6867 28.8303 28.9238 29.0020 29.0576 29.2370 29.3287 29.3900 29.7139 29.7451 29.8027 29.9801 30.0686 30.1589 30.2087 30.3305 30.3910 30.4830 30.7419 30.8349 31.1096 31.2345 31.4847 31.5973 31.6381 31.7851 31.9675 32.0444 32.0923 32.2878 32.5808 32.6384 32.7163 32.8090 33.0233 33.0495 33.2157 33.2964 33.3314 33.4637 33.7629 33.9777 34.0078 34.1951 34.2367 34.3590 34.4825 34.8487 34.8734 34.9967 35.2724 35.2970 35.4475 35.4746 35.5654 35.8107 35.9902 36.0931 36.2793 36.3703 36.4516 36.4945 36.6232 36.7671 36.9638 37.0857 37.1365 37.3295 37.4559 37.5237 37.6641 37.7555 37.9554 38.0627 38.0850 38.1487 38.1791 38.2179 38.3673 38.4740 38.4919 38.6119 38.6673 38.7773 38.8051 38.9470 39.0604 39.0799 39.2363 39.2906 39.3620 39.5552 39.6218 39.6817 39.7835 39.9745 40.0400 40.1305 40.2209 40.2387 40.4368 40.5541 40.6359 40.6862 40.7614 40.8592 41.0708 41.1899 41.3102 41.4587 41.5648 41.7069 41.7893 41.9160 42.2099 42.2478 42.3729 42.4370 42.4930 42.6405 42.7399 42.7883 42.9577 43.0325 43.1315 43.1988 43.3919 43.5478 43.5670 43.6112 43.6318 43.7258 43.9024 43.9764 44.1037 44.1372 44.2032 44.4644 44.4911 44.5729 44.6491 44.6675 44.7787 44.8122 45.0026 45.1646 45.2397 45.4049 45.4998 45.5196 45.6646 45.7902 45.8833 45.9321 46.0730 46.1908 46.2400 46.3065 46.5050 46.5489 46.6941 46.7857 46.8829 46.9917 47.0492 47.1335 47.1671 47.3329 47.4136 47.5108 47.7750 47.8541 47.9167 48.0047 48.1658 48.3458 48.4127 48.4896 48.5755 48.7487 48.8776 49.0059 49.2244 49.3624 49.6101 49.6854 49.7385 49.9071 50.0193 50.0867 50.2494 50.5764 50.7271 50.9440 51.0351 51.1257 51.3808 51.4819 51.6335 51.7388 51.9540 52.2717 52.3690 52.4122 52.6205 52.6642 52.8627 52.9446 53.1317 53.2066 53.3073 53.4197 53.6456 53.8500 54.1332 54.4305 54.7277 54.7788 54.8473 55.0010 55.0837 55.2591 55.6055 55.6488 55.7744 55.9951 56.0503 56.3284 56.4137 56.5436 56.6209 57.0414 57.1294 57.4553 57.6087 57.6978 57.8757 58.1292 58.3066 58.4369 58.6877 58.9770 59.1450 59.4824 59.6459 59.7344 59.9903 60.1159 60.4608 60.6207 60.9098 61.0287 61.2934 61.6160 61.9213 62.1733 62.6867 62.8606 63.2180 63.3673 63.4573 63.6985 63.8947 64.0396 64.3248 64.5250 64.7222 64.8379 64.8776 65.0703 65.3634 65.5838 65.7415 66.1731 66.3449 66.6285 67.0026 67.3146 67.3856 67.6181 67.7405 67.9995 68.1560 68.4101 68.5437 68.8585 69.0732 69.1964 69.3546 69.5339 69.8888 70.4830 71.2634 71.3848 71.6286 72.0768 72.1017 72.2420 72.3351 72.8817 73.0523 73.3352 73.4178 73.4567 73.7597 73.9300 73.9937 74.1486 74.2468 74.4317 74.7865 74.9158 75.0894 75.3010 75.5781 75.7747 76.0439 76.2232 76.3222 76.6007 76.6674 76.8931 76.9406 76.9733 77.2308 77.4892 77.6682 77.8584 77.9535 78.0911 78.2593 78.3884 78.5011 78.7680 78.9629 79.0112 79.2401 79.2929 79.4711 79.4903 79.5665 79.6069 79.7712 79.9063 79.9867 80.2740 80.3028 80.6356 80.8998 81.0064 81.2567 81.4046 81.4985 81.5541 81.7656 81.9179 82.0222 82.1255 82.2925 82.4076 82.6292 82.6562 82.8204 82.8715 83.0176 83.1656 83.2693 83.4956 83.5767 83.8475 83.9925 84.1429 84.3305 84.3885 84.5819 84.5916 84.9210 84.9659 85.0610 85.2755 85.3045 85.3688 85.4921 85.5875 85.6306 85.7925 85.9753 86.0710 86.1060 86.1891 86.3508 86.5194 86.6831 86.7831 86.8636 87.1026 87.1454 87.5799 87.6509 87.8832 87.9723 88.2276 88.2677 88.4186 88.5298 88.6651 88.7098 88.8240 89.0095 89.1193 89.2717 89.4633 89.5120 89.5872 89.6649 89.7649 89.9359 90.0701 90.2185 90.3636 90.4106 90.5843 90.7319 90.8449 90.9661 91.0826 91.4462 91.5812 91.8192 91.9423 92.0569 92.3081 92.4110 92.4538 92.6042 92.6789 92.8175 92.8823 93.0396 93.0733 93.1440 93.3092 93.4066 93.5626 93.5875 93.7041 93.9181 94.0236 94.1340 94.2339 94.2764 94.5249 94.7157 94.9110 94.9433 95.0707 95.2505 95.3907 95.4968 95.5275 95.6953 95.8151 96.0040 96.0572 96.3399 96.4467 96.6766 96.7396 96.8395 97.0601 97.1357 97.2015 97.2670 97.4745 97.7550 97.8601 97.9170 97.9295 98.1867 98.2162 98.3160 98.4189 98.7070 98.7894 98.9474 99.0735 99.2359 99.2444 99.3990 99.5253 99.6550 99.9723 100.1708 100.3854 100.4766 100.6047 100.9406 101.2809 101.4427 101.8173 101.8338 102.1627 102.4939 102.6685 102.8455 102.9322 103.1808 103.4309 103.5227 103.6250 103.6492 103.9014 104.1298 104.5805 104.6728 104.9187 105.0540 105.1810 105.3885 105.4436 105.5587 105.5774 105.6407 105.7341 105.9350 105.9701 106.1623 106.3747 106.4392 106.5491 106.6560 106.8259 107.1398 107.3457 107.4401 107.5344 107.6147 107.7145 107.7947 107.8262 108.1985 108.2881 108.5384 108.8326 109.0455 109.3688 109.4156 109.6580 109.7579 109.9463 110.1003 110.2767 110.3564 110.4256 110.5816 110.7489 111.0482 111.1180 111.2241 111.3834 111.6019 111.8293 112.0173 112.2244 112.3444 112.4367 112.5889 112.7408 112.8543 112.9579 113.0885 113.1499 113.2286 113.3726 113.5290 113.5443 113.7877 114.0156 114.0443 114.2266 114.5251 114.5510 114.7280 114.8113 114.8958 115.2604 115.2921 115.4730 115.5391 115.6804 115.8181 116.0031 116.1858 116.3018 116.4697 116.5220 116.6264 116.7640 116.9108 117.0703 117.1452 117.1828 117.2911 117.5405 117.6512 117.7553 117.8442 117.9953 118.0594 118.1818 118.2298 118.3729 118.4583 118.5738 118.6364 118.9287 118.9532 119.1535 119.3126 119.4263 119.5453 119.8457 119.9094 119.9595 120.1667 120.2854 120.4614 120.5293 120.7409 120.8854 120.9142 121.0462 121.2404 121.4374 121.5606 121.7296 121.8724 121.9906 122.4328 122.5052 123.1135 123.3264 123.7300 123.9129 123.9993 124.2329 124.3284 124.5868 124.6841 124.8741 125.4525 125.9505 126.0383 126.1824 126.3851 126.5369 126.6489 127.0557 127.5023 127.6191 127.8827 128.0491 128.1104 128.6541 128.8468 129.0618 129.1286 129.2988 129.4946 129.5606 129.6668 129.7994 129.9922 130.2562 130.3423 130.5211 130.5582 130.9737 131.1104 131.2701 131.4068 131.5079 132.0310 132.1162 132.2477 132.4196 132.4820 132.5860 132.9105 133.3211 133.5020 133.9442 134.1056 134.1208 134.5195 134.8926 134.9993 135.1262 135.3928 135.4882 135.7749 136.0441 136.3391 136.7170 137.2287 137.3709 137.8605 138.0760 138.1829 138.4739 138.6310 139.0185 139.0922 139.2143 139.7832 139.8950 140.2932 140.8931 141.0683 141.4109 141.4942 142.0550 142.4130 142.6401 143.2612 143.4663 143.6984 144.0586 144.2035 144.2244 144.3222 144.3696 144.5830 144.8841 145.4365 145.5614 145.6523 145.9386 146.2929 146.4235 146.8876 146.9616 147.4665 147.6041 147.8522 148.1110 148.1460 148.6388 148.8461 149.0087 149.2063 149.6619 149.8584 150.1697 150.3853 150.6220 150.8258 151.0792 151.9792 152.1310 152.1457 152.5678 152.7012 153.7654 153.9142 154.6144 154.7188 154.8532 155.3761 155.9460 156.0408 156.3730 156.6580 157.0363 157.1909 157.4432 157.9449 158.3283 158.8235 159.3875 159.4976 159.5913 159.7863 160.1605 160.4301 161.0913 161.3962 161.8138 162.0925 163.0236 164.2912 164.5502 166.2418 167.3492 168.0715 169.5224 170.4670 171.2078 171.9796 172.5579 172.7853 174.0957 175.6255 177.7186 178.0999 178.6403 180.8053 182.3558 184.9495 186.4108 186.9031 187.3637 188.9826 189.5724 192.1249 192.4534 193.3228 195.4681 196.1002 198.9654 202.1255 205.4545 206.5161 207.1264 209.7890 211.5636 212.5565 213.1282 605.1413 617.8660 619.8035 625.2681 627.3180 630.9743 631.3456 631.8311 632.3787 633.6608 634.2796 635.1215 636.5552 636.6544 637.4276 639.9686 642.7418 643.6530 647.7957 650.7960 657.2823 657.9824 877.7723 1200.2693 1212.5824 1214.8471 -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 -0.078686 -0.008860 -0.015885 -0.003328 -0.267995 -0.430265 -0.324675 -0.082855 0.098667 -0.095715 -0.140238 -0.157034 -0.261764 -0.262163 0.382442 0.041973 0.421066 0.012024 -0.241772 -0.209316 -0.217191 0.250506 -0.147837 -0.168264 0.281349 -0.246335 -0.193054 -0.120887 -0.144241 -0.182912 0.120771 0.117943 0.167179 0.099960 0.090976 0.109328 0.098657 0.103626 0.095125 0.127714 0.137149 0.148922 0.159779 0.157677 0.146271 0.157277 0.157284 0.159395 0.158209 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 35.0787 35.0089 35.0159 35.0033 8.2680 8.4303 8.3247 7.0829 5.9013 6.0957 6.1402 6.1570 6.2618 6.2622 5.6176 5.9580 5.5789 5.9880 6.2418 6.2093 6.2172 5.7495 6.1478 6.1683 5.7187 6.2463 6.1931 6.1209 6.1442 6.1829 0.8792 0.8821 0.8328 0.9000 0.9090 0.8907 0.9013 0.8964 0.9049 0.8723 0.8629 0.8511 0.8402 0.8423 0.8537 0.8427 0.8427 0.8406 0.8418 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 -0.0787 -0.0089 -0.0159 -0.0033 -0.2680 -0.4303 -0.3247 -0.0829 0.0987 -0.0957 -0.1402 -0.1570 -0.2618 -0.2622 0.3824 0.0420 0.4211 0.0120 -0.2418 -0.2093 -0.2172 0.2505 -0.1478 -0.1683 0.2813 -0.2463 -0.1931 -0.1209 -0.1442 -0.1829 0.1208 0.1179 0.1672 0.1000 0.0910 0.1093 0.0987 0.1036 0.0951 0.1277 0.1371 0.1489 0.1598 0.1577 0.1463 0.1573 0.1573 0.1594 0.1582 1.1857 1.2255 1.2289 1.2292 2.1601 2.0749 2.0783 3.1093 3.8659 3.7354 3.9064 4.0661 3.9017 3.8985 4.1622 4.3438 3.7259 3.7153 4.0188 4.0383 3.9908 3.7936 3.9314 3.9138 3.6894 4.0083 3.9144 3.8859 3.8924 3.9040 1.0432 1.0231 0.9937 1.0057 1.0042 1.0025 1.0021 0.9996 1.0182 1.0203 1.0167 1.0062 0.9912 0.9950 1.0081 0.9966 0.9895 0.9903 0.9904 1.1857 1.2255 1.2289 1.2292 2.1601 2.0749 2.0783 3.1093 3.8659 3.7354 3.9064 4.0661 3.9017 3.8985 4.1622 4.3438 3.7259 3.7153 4.0188 4.0383 3.9908 3.7936 3.9314 3.9138 3.6894 4.0083 3.9144 3.8859 3.8924 3.9040 1.0432 1.0231 0.9937 1.0057 1.0042 1.0025 1.0021 0.9996 1.0182 1.0203 1.0167 1.0062 0.9912 0.9950 1.0081 0.9966 0.9895 0.9903 0.9904 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0575 1.0979 1.0797 1.1178 1.1435 0.8997 1.9049 0.9599 0.9268 3.0522 0.9544 0.8825 0.9464 0.9460 0.9197 0.8891 0.9705 1.0154 1.0153 0.9764 0.9976 0.9942 0.9864 0.9868 0.9872 0.9908 0.9865 0.9065 0.8928 0.9766 1.4115 1.3409 1.4176 0.9636 1.4672 0.9821 1.3664 1.4048 0.9757 0.9655 1.3859 1.3532 1.4325 0.9830 1.4196 0.9701 1.4048 0.9784 1.4130 0.9758 0.9813 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 -0.028407252 -11427.174801232979 -130.89366 131.61430 0.72064 132.80081 -129.50739 3.29342 59.85396 -58.28348 1.57048 3.71919 9.45343