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:4.0216,-2.5156,1.2728;1.81,-3.8143,-1.0344;.9686,-.9144,-1.8551;3.9684,-1.7815,-2.087;-1.4857,.6889,.6631;-1.5716,-1.409,1.4201;-5.6223,4.5702,1.0094;-3.3561,-1.0861,-1.5377;1.2991,-.6996,2.5789;1.4017,-1.4622,1.2991;.52,-.2352,1.3614;2.6154,-1.4455,.4191;2.4039,.2314,3.0181;.6028,-1.3722,3.7349;-.9285,-.4165,1.1835;2.3705,-1.9654,-1.0085;-2.8771,.6404,.3723;-3.3036,2.0135,-.0771;-3.1281,-.3419,-.6905;-4.2457,2.7036,.6696;-2.746,2.5864,-1.215;-4.6455,3.9705,.2647;-3.1534,3.8517,-1.6039;-4.1052,4.5508,-.8745;-5.6173,5.934,1.1828;-6.8371,6.5871,1.0921;-4.4574,6.6294,1.5008;-6.8959,7.9541,1.3257;-4.5297,7.9975,1.72;-5.7446,8.6654,1.6338;.8669,-2.4068,1.3113;.9136,.6677,.9092;3.0191,-.4328,.3337;3.1681,-.3131,3.5734;2.8882,.7462,2.1887;1.9967,.9971,3.6796;1.3401,-1.8966,4.3444;.1129,-.634,4.3713;-.1413,-2.1016,3.4238;-3.4524,.3339,1.2508;-4.6747,2.2608,1.5602;-2.0094,2.0516,-1.8015;-2.7337,4.3022,-2.493;-4.4217,5.5321,-1.2037;-7.7322,6.0295,.8477;-3.5075,6.1162,1.5826;-7.8481,8.4635,1.2584;-3.6274,8.5414,1.9668;-5.7933,9.7316,1.8092; 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 5433.9174117314 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 6.970e-06 Time for diagonalization 0.475 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.346 sec Total time needed 0.832 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:4.0216,-2.5156,1.2728;1.81,-3.8143,-1.0344;.9686,-.9144,-1.8551;3.9684,-1.7815,-2.087;-1.4857,.6889,.6631;-1.5716,-1.409,1.4201;-5.6223,4.5702,1.0094;-3.3561,-1.0861,-1.5377;1.2991,-.6996,2.5789;1.4017,-1.4622,1.2991;.52,-.2352,1.3614;2.6154,-1.4455,.4191;2.4039,.2314,3.0181;.6028,-1.3722,3.7349;-.9285,-.4165,1.1835;2.3705,-1.9655,-1.0085;-2.8771,.6404,.3723;-3.3036,2.0135,-.0771;-3.1281,-.3419,-.6905;-4.2457,2.7036,.6696;-2.746,2.5864,-1.215;-4.6455,3.9705,.2647;-3.1534,3.8517,-1.6039;-4.1052,4.5508,-.8745;-5.6173,5.934,1.1828;-6.8371,6.5871,1.0921;-4.4574,6.6294,1.5008;-6.8959,7.9541,1.3257;-4.5297,7.9975,1.72;-5.7446,8.6654,1.6338;.8669,-2.4068,1.3113;.9136,.6677,.9092;3.0191,-.4328,.3337;3.168,-.3131,3.5734;2.8882,.7462,2.1887;1.9967,.9971,3.6796;1.3401,-1.8966,4.3444;.1129,-.634,4.3713;-.1413,-2.1016,3.4238;-3.4524,.3339,1.2508;-4.6747,2.2608,1.5602;-2.0094,2.0516,-1.8015;-2.7337,4.3022,-2.493;-4.4217,5.5321,-1.2037;-7.7322,6.0295,.8477;-3.5075,6.1162,1.5826;-7.8481,8.4635,1.2584;-3.6274,8.5414,1.9668;-5.7933,9.7316,1.8092; 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 "WATER" 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:4.0216,-2.5156,1.2728;1.81,-3.8143,-1.0344;.9686,-.9144,-1.8551;3.9684,-1.7815,-2.087;-1.4857,.6889,.6631;-1.5716,-1.409,1.4201;-5.6223,4.5702,1.0094;-3.3561,-1.0861,-1.5377;1.2991,-.6996,2.5789;1.4017,-1.4622,1.2991;.52,-.2352,1.3614;2.6154,-1.4455,.4191;2.4039,.2314,3.0181;.6028,-1.3722,3.7349;-.9285,-.4165,1.1835;2.3705,-1.9654,-1.0085;-2.8771,.6404,.3723;-3.3036,2.0135,-.0771;-3.1281,-.3419,-.6905;-4.2457,2.7036,.6696;-2.746,2.5864,-1.215;-4.6455,3.9705,.2647;-3.1534,3.8517,-1.6039;-4.1052,4.5508,-.8745;-5.6173,5.934,1.1828;-6.8371,6.5871,1.0921;-4.4574,6.6294,1.5008;-6.8959,7.9541,1.3257;-4.5297,7.9975,1.72;-5.7446,8.6654,1.6338;.8669,-2.4068,1.3113;.9136,.6677,.9092;3.0191,-.4328,.3337;3.1681,-.3131,3.5734;2.8882,.7462,2.1887;1.9967,.9971,3.6796;1.3401,-1.8966,4.3444;.1129,-.634,4.3713;-.1413,-2.1016,3.4238;-3.4524,.3339,1.2508;-4.6747,2.2608,1.5602;-2.0094,2.0516,-1.8015;-2.7337,4.3022,-2.493;-4.4217,5.5321,-1.2037;-7.7322,6.0295,.8477;-3.5075,6.1162,1.5826;-7.8481,8.4635,1.2584;-3.6274,8.5414,1.9668;-5.7933,9.7316,1.8092; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br O N C H 3.0600 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! ( 0.0s) GEPOL surface points 2632 GEPOL Volume 4328.3456 GEPOL Surface-area 1944.4435 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.13074614 5433.91741173 -16861.04815788 -26699.13135519 9838.08319731 -0.03946544 -22834.78292491 11407.65217876 2.00170750 161.000168748091 161.000168748091 322.000337496182 -389.799329834202 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 -13141.8126 -13141.7488 -13141.7381 -13141.2641 -1704.3467 -1704.2881 -1704.2787 -1703.8052 -1535.6855 -1535.6256 -1535.6156 -1535.5999 -1535.5995 -1535.5423 -1535.5410 -1535.5329 -1535.5308 -1535.1393 -1535.0637 -1535.0606 -525.3292 -524.6734 -523.5306 -392.9401 -284.7606 -283.8274 -282.8495 -282.3679 -281.7272 -281.5507 -281.2925 -280.7077 -280.5827 -280.5569 -280.4152 -280.0106 -279.9909 -279.9337 -279.9033 -279.8324 -279.8198 -279.7876 -279.7449 -279.6497 -279.3366 -279.2629 -240.3673 -240.3132 -240.3046 -239.8246 -181.2357 -181.1807 -181.1729 -180.8874 -180.8839 -180.8345 -180.8300 -180.8262 -180.8205 -180.6729 -180.3557 -180.3525 -75.4258 -75.3721 -75.3635 -75.3308 -75.3279 -75.2766 -75.2727 -75.2697 -75.2640 -75.0424 -75.0421 -74.9893 -74.9888 -74.9803 -74.9796 -74.8655 -74.7797 -74.7772 -74.5169 -74.5164 -34.2662 -32.9732 -31.6549 -28.4617 -28.3567 -27.5477 -27.2272 -26.6766 -25.4910 -25.3097 -24.6160 -24.6025 -24.2479 -23.7076 -23.6185 -23.2908 -23.0507 -22.5348 -21.9899 -21.3078 -20.5827 -20.0743 -19.7269 -19.6372 -19.1270 -18.7387 -18.4643 -18.0335 -17.5354 -17.0804 -16.9093 -16.5293 -16.1936 -16.1218 -16.0474 -15.8851 -15.7971 -15.3349 -15.2570 -15.1724 -14.8106 -14.5837 -14.4287 -14.3976 -14.3070 -14.0496 -13.9791 -13.8770 -13.7571 -13.5522 -13.3922 -13.1654 -13.0986 -13.0034 -12.9276 -12.8861 -12.6989 -12.4760 -12.3650 -12.2271 -12.1594 -11.8715 -11.8075 -11.7413 -11.6346 -11.4606 -11.2684 -10.9302 -10.8554 -10.8217 -10.7095 -10.4314 -10.2201 -10.0811 -9.8864 -9.7400 -9.5033 -9.4212 -8.5356 0.2887 0.7429 0.9402 1.3856 1.5863 1.6404 1.6960 1.9463 2.4846 2.6600 2.9298 3.3202 3.6665 3.7867 3.9007 4.1249 4.2309 4.3924 4.5274 4.6051 4.7477 4.7767 4.9027 4.9571 5.0531 5.2075 5.2500 5.3683 5.5419 5.6037 5.7729 5.8893 5.9774 6.0029 6.1724 6.2137 6.3256 6.4080 6.5071 6.6223 6.6824 6.7797 6.8778 6.9930 7.0630 7.1630 7.2953 7.3714 7.3991 7.5369 7.6381 7.6704 7.7597 7.8354 7.9243 8.0372 8.1067 8.1881 8.1960 8.2498 8.3112 8.3796 8.4563 8.5342 8.6415 8.6759 8.7359 8.7887 8.8924 8.9666 9.0415 9.0783 9.1542 9.3279 9.3859 9.5291 9.6067 9.6182 9.7715 9.8787 9.9284 10.0281 10.0718 10.1464 10.2905 10.3102 10.4830 10.5112 10.6693 10.7391 10.8722 10.9257 10.9793 11.1850 11.2952 11.3540 11.4001 11.4699 11.5891 11.6473 11.7912 11.8818 11.9275 12.0287 12.2104 12.3075 12.3894 12.5121 12.5621 12.5927 12.6999 12.8024 12.8601 13.0259 13.0921 13.1547 13.1814 13.2464 13.4221 13.5058 13.5890 13.6430 13.8212 13.8659 13.9771 14.0262 14.0717 14.1565 14.2810 14.3106 14.4585 14.5670 14.5930 14.8029 14.9134 14.9700 15.0494 15.1667 15.2017 15.2930 15.4455 15.4601 15.5763 15.6490 15.6934 15.7329 15.8309 15.9285 15.9938 16.1348 16.1577 16.2094 16.2781 16.3561 16.4853 16.5549 16.5866 16.6249 16.7890 16.8260 16.9518 17.1757 17.2841 17.3220 17.4034 17.6948 17.8224 17.9262 18.0315 18.0909 18.3595 18.5020 18.5632 18.7029 18.8313 18.9885 19.1491 19.2987 19.4131 19.6842 19.8745 19.9074 20.0357 20.1352 20.1694 20.3360 20.4012 20.4916 20.5819 20.7673 20.8869 20.9904 21.0837 21.1006 21.3260 21.4346 21.4556 21.5535 21.7173 21.8884 21.9335 21.9710 22.1039 22.3286 22.4276 22.7146 22.8304 22.9002 23.1246 23.2721 23.3527 23.4111 23.6341 23.8768 23.9566 23.9651 24.1994 24.3422 24.4085 24.5144 24.5391 24.8651 24.9009 25.1190 25.1715 25.3411 25.4206 25.5154 25.7866 26.0181 26.1354 26.3361 26.3795 26.4664 26.6080 26.7975 26.8437 27.0736 27.1627 27.2811 27.3574 27.4409 27.6611 27.7889 27.8096 27.8619 28.1672 28.2975 28.6257 28.7259 28.9112 28.9337 29.0607 29.0810 29.2333 29.3837 29.4363 29.7457 29.7840 29.8505 30.0059 30.0981 30.1594 30.2827 30.3725 30.4203 30.5108 30.7593 30.8104 31.0969 31.2308 31.4974 31.6037 31.6787 31.7798 31.9870 32.0452 32.1597 32.3486 32.5681 32.6487 32.7531 32.8268 33.0384 33.0765 33.2219 33.3290 33.4134 33.5304 33.8334 34.0250 34.0451 34.2282 34.2561 34.4527 34.5432 34.8903 34.9333 35.0105 35.3026 35.3286 35.4618 35.5144 35.6097 35.7965 36.0097 36.1552 36.3240 36.4075 36.4559 36.5234 36.5888 36.7789 36.9735 37.1702 37.2062 37.3642 37.4771 37.5555 37.6852 37.7941 37.9774 38.0613 38.1294 38.1484 38.2618 38.2836 38.4088 38.4449 38.5235 38.6595 38.6890 38.8297 38.8885 39.0073 39.0634 39.1286 39.2383 39.3341 39.3952 39.6068 39.6431 39.6831 39.8233 39.9662 40.0939 40.1660 40.2075 40.2975 40.4930 40.5823 40.6553 40.7339 40.8334 40.9014 41.1418 41.2439 41.3873 41.5069 41.5887 41.7468 41.8257 41.9584 42.2252 42.3142 42.3904 42.5064 42.5414 42.6606 42.7549 42.8407 42.9978 43.0513 43.0896 43.2019 43.4499 43.5857 43.5949 43.6420 43.6571 43.7833 43.9544 43.9991 44.1725 44.1994 44.2244 44.4917 44.5200 44.5934 44.6916 44.7104 44.8019 44.9146 45.0233 45.1659 45.2678 45.4191 45.5443 45.6088 45.6815 45.8410 45.8593 45.9528 46.0969 46.1676 46.2895 46.3120 46.5387 46.5871 46.7715 46.8381 46.9212 47.0511 47.0952 47.1161 47.1960 47.3650 47.4372 47.4936 47.7679 47.8922 47.9791 48.0677 48.2103 48.3143 48.3882 48.5244 48.6528 48.7738 48.9535 49.0371 49.2117 49.3845 49.6217 49.7398 49.7704 49.9259 50.0523 50.0947 50.2589 50.6127 50.8138 50.9761 51.0344 51.1485 51.3962 51.4804 51.6486 51.7301 52.0193 52.3561 52.4386 52.5765 52.6631 52.6878 52.8525 52.9148 53.1736 53.2563 53.2804 53.4818 53.6843 53.8695 54.1721 54.4306 54.7394 54.8523 54.8968 55.0104 55.1492 55.3234 55.5686 55.6073 55.7693 55.9714 56.1000 56.3400 56.4103 56.5143 56.6223 57.0409 57.1590 57.4438 57.6812 57.7656 57.8889 58.2280 58.3503 58.4409 58.7432 58.9693 59.1816 59.4843 59.6487 59.7299 60.0212 60.2385 60.4670 60.5737 60.8700 61.0909 61.3568 61.6603 61.9812 62.2009 62.7346 62.8100 63.2743 63.3786 63.4736 63.7122 63.8498 64.0483 64.3193 64.5752 64.7363 64.8708 64.9445 65.0961 65.3516 65.5900 65.7212 66.1180 66.3433 66.6591 67.0324 67.2950 67.3881 67.6354 67.7614 68.0004 68.2150 68.4262 68.5120 68.9437 69.1167 69.2389 69.3643 69.5878 69.7807 70.4785 71.2467 71.4270 71.6397 72.0527 72.1572 72.2426 72.3804 72.8897 73.0955 73.3023 73.4088 73.4619 73.7835 73.9676 74.0314 74.1043 74.2952 74.5446 74.7702 75.0064 75.1001 75.3119 75.6173 75.7104 76.0184 76.2026 76.2966 76.6055 76.7398 76.9025 76.9861 77.0104 77.2591 77.5095 77.7282 77.8175 77.9891 78.0877 78.3234 78.3995 78.5949 78.8069 78.9903 79.0500 79.2757 79.2984 79.4720 79.5493 79.5837 79.6224 79.7989 79.8881 80.0303 80.3344 80.3851 80.5970 80.9085 81.0917 81.2345 81.4658 81.5644 81.6274 81.8108 81.9343 82.0444 82.1403 82.3682 82.4163 82.6485 82.7343 82.8520 82.9489 83.0796 83.1708 83.2876 83.5019 83.5689 83.8948 84.0564 84.2088 84.3800 84.4553 84.6438 84.6524 84.9092 84.9663 85.1044 85.2809 85.3469 85.3868 85.5176 85.5984 85.6533 85.8256 85.9675 86.0731 86.1640 86.2241 86.4300 86.5796 86.7059 86.8533 86.9350 87.1173 87.2002 87.6392 87.6893 87.9024 88.0189 88.2531 88.3136 88.4588 88.4950 88.7131 88.7473 88.8625 89.0154 89.1325 89.2695 89.5219 89.5452 89.6057 89.6603 89.8121 89.9713 90.0946 90.2452 90.3413 90.4089 90.6231 90.7550 90.8934 90.9640 91.0871 91.4878 91.6290 91.8346 91.9868 92.1031 92.2890 92.4319 92.4743 92.6369 92.6972 92.8275 92.9030 93.0775 93.1089 93.1750 93.3561 93.4279 93.5641 93.6224 93.7200 93.9009 94.0587 94.2254 94.2471 94.3149 94.5657 94.7287 94.8916 95.0031 95.1518 95.2650 95.4227 95.5136 95.5761 95.7247 95.8775 96.0155 96.1400 96.3352 96.4910 96.6548 96.7785 96.8933 97.0970 97.2129 97.2609 97.2907 97.4889 97.7707 97.9017 97.9985 98.0189 98.2317 98.2477 98.3373 98.4119 98.7574 98.7863 98.9459 99.0866 99.2658 99.2937 99.4359 99.5771 99.6849 100.0003 100.1803 100.4052 100.5306 100.6039 100.8712 101.2828 101.4421 101.7996 101.8798 102.2157 102.5197 102.6538 102.8525 102.9665 103.2003 103.3950 103.5459 103.6587 103.7111 103.9094 104.1671 104.6066 104.6704 104.9661 105.0488 105.2844 105.4235 105.4822 105.5870 105.6082 105.6812 105.8112 105.9648 106.0320 106.2164 106.4066 106.4895 106.6144 106.7128 106.9186 107.1360 107.4473 107.5112 107.5836 107.7010 107.7436 107.8587 107.9073 108.2187 108.3222 108.5464 108.8290 109.0672 109.3645 109.4136 109.7062 109.7914 109.9734 110.1518 110.2415 110.3669 110.4616 110.5487 110.8049 111.0330 111.1422 111.2539 111.4231 111.6911 111.8263 112.0484 112.1932 112.3575 112.4862 112.6115 112.7719 112.8567 112.9612 113.1226 113.1785 113.2505 113.4475 113.5360 113.5808 113.8471 114.0319 114.0861 114.2850 114.5750 114.6094 114.8198 114.8302 114.9175 115.3038 115.3384 115.4729 115.5871 115.7611 115.8599 116.0239 116.2551 116.3322 116.5265 116.6298 116.7048 116.8873 116.9735 117.1226 117.1907 117.2610 117.3220 117.5802 117.6941 117.7951 117.8257 118.0113 118.1220 118.2479 118.3015 118.4144 118.5125 118.5906 118.6463 118.9621 119.0209 119.2346 119.3681 119.4725 119.6258 119.8496 119.9542 119.9948 120.2097 120.2938 120.4969 120.5657 120.7137 120.8983 120.9320 121.0760 121.3206 121.4628 121.5905 121.6958 121.9035 122.0045 122.4616 122.6031 123.2002 123.3273 123.7579 123.8523 123.9838 124.2146 124.3081 124.6346 124.7274 124.8654 125.4609 125.9834 126.0416 126.2321 126.4254 126.5655 126.6787 127.0958 127.5209 127.6590 127.9650 128.0396 128.0986 128.6339 128.8430 129.0742 129.1822 129.3087 129.5429 129.6287 129.6955 129.8219 130.0535 130.3171 130.3942 130.5582 130.6312 131.0173 131.1314 131.2994 131.4147 131.5207 132.0802 132.1627 132.2716 132.4494 132.5530 132.6267 132.9652 133.3021 133.5472 133.9686 134.1706 134.1781 134.5980 134.9101 135.0580 135.2132 135.4016 135.4871 135.8191 136.0331 136.3640 136.7579 137.2387 137.3460 137.9140 138.0908 138.2753 138.5308 138.6695 139.0769 139.1276 139.2229 139.8248 139.9561 140.3396 140.9979 141.0866 141.4538 141.5636 142.1405 142.4410 142.6200 143.2653 143.4980 143.7850 144.0970 144.2511 144.2746 144.3614 144.4221 144.6277 144.9060 145.4884 145.6206 145.6804 145.9772 146.3352 146.4811 146.9381 146.9824 147.4886 147.6813 147.8562 148.1846 148.1957 148.6435 148.8521 149.0608 149.2102 149.7027 149.8925 150.1927 150.4437 150.6184 150.9241 151.1672 152.0238 152.1197 152.1938 152.5772 152.7108 153.7914 153.9518 154.6324 154.6668 154.8701 155.4438 156.0053 156.0715 156.2672 156.6291 157.0741 157.2184 157.4696 158.0253 158.2816 158.9002 159.3510 159.5099 159.6280 159.7920 160.1722 160.4661 161.1414 161.2889 161.7752 162.0486 162.9092 164.2935 164.4551 166.1936 167.2059 168.0685 169.3826 170.2981 171.1719 172.0287 172.4585 172.6315 174.0747 175.5743 177.4941 177.9731 178.4156 180.5939 182.2726 184.9490 186.3591 186.8451 187.2883 188.8823 189.5649 191.9240 192.3098 193.2458 195.4664 195.9784 198.8257 201.8841 205.3144 206.3875 207.1189 209.8272 211.5866 212.6426 213.3696 605.2002 617.8292 619.8365 625.2935 627.4649 630.9045 631.1938 631.8059 632.4274 633.7336 634.2806 635.1132 636.5826 636.6780 637.4275 640.0753 642.5818 643.5821 647.9051 650.9637 657.2631 657.9748 877.9109 1200.2246 1212.7806 1214.6346 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 -0.079934 -0.013373 -0.017354 -0.002559 -0.267810 -0.453870 -0.337000 -0.094300 0.101332 -0.100084 -0.136740 -0.152653 -0.260946 -0.262464 0.391505 0.043983 0.437889 0.006703 -0.241811 -0.212384 -0.217573 0.250600 -0.156142 -0.161242 0.274099 -0.244512 -0.185476 -0.127973 -0.149904 -0.183175 0.120660 0.121235 0.169084 0.099080 0.093253 0.109371 0.099042 0.105514 0.092746 0.131560 0.140567 0.151833 0.163078 0.160019 0.149387 0.160766 0.160939 0.163144 0.161891 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 35.0799 35.0134 35.0174 35.0026 8.2678 8.4539 8.3370 7.0943 5.8987 6.1001 6.1367 6.1527 6.2609 6.2625 5.6085 5.9560 5.5621 5.9933 6.2418 6.2124 6.2176 5.7494 6.1561 6.1612 5.7259 6.2445 6.1855 6.1280 6.1499 6.1832 0.8793 0.8788 0.8309 0.9009 0.9067 0.8906 0.9010 0.8945 0.9073 0.8684 0.8594 0.8482 0.8369 0.8400 0.8506 0.8392 0.8391 0.8369 0.8381 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 -0.0799 -0.0134 -0.0174 -0.0026 -0.2678 -0.4539 -0.3370 -0.0943 0.1013 -0.1001 -0.1367 -0.1527 -0.2609 -0.2625 0.3915 0.0440 0.4379 0.0067 -0.2418 -0.2124 -0.2176 0.2506 -0.1561 -0.1612 0.2741 -0.2445 -0.1855 -0.1280 -0.1499 -0.1832 0.1207 0.1212 0.1691 0.0991 0.0933 0.1094 0.0990 0.1055 0.0927 0.1316 0.1406 0.1518 0.1631 0.1600 0.1494 0.1608 0.1609 0.1631 0.1619 1.1844 1.2223 1.2290 1.2302 2.1602 2.0465 2.0614 3.1066 3.8689 3.7362 3.9004 4.0622 3.9018 3.8981 4.1482 4.3413 3.7005 3.7092 4.0303 4.0390 3.9809 3.7755 3.9349 3.9044 3.6810 4.0040 3.9082 3.8812 3.8874 3.8940 1.0437 1.0230 0.9921 1.0056 1.0037 1.0025 1.0017 0.9995 1.0178 1.0193 1.0153 1.0037 0.9902 0.9941 1.0067 0.9950 0.9883 0.9891 0.9891 1.1844 1.2223 1.2290 1.2302 2.1602 2.0465 2.0614 3.1066 3.8689 3.7362 3.9004 4.0622 3.9018 3.8981 4.1482 4.3413 3.7005 3.7092 4.0303 4.0390 3.9809 3.7755 3.9349 3.9044 3.6810 4.0040 3.9082 3.8812 3.8874 3.8940 1.0437 1.0230 0.9921 1.0056 1.0037 1.0025 1.0017 0.9995 1.0178 1.0193 1.0153 1.0037 0.9902 0.9941 1.0067 0.9950 0.9883 0.9891 0.9891 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0554 1.0938 1.0777 1.1199 1.1476 0.8947 1.8778 0.9510 0.9133 3.0519 0.9538 0.8859 0.9467 0.9440 0.9132 0.8905 0.9712 1.0174 1.0148 0.9773 0.9962 0.9942 0.9863 0.9867 0.9867 0.9914 0.9871 0.9090 0.8890 0.9733 1.4104 1.3350 1.4161 0.9674 1.4662 0.9839 1.3613 1.4045 0.9766 0.9666 1.3874 1.3529 1.4279 0.9837 1.4181 0.9709 1.4039 0.9788 1.4090 0.9763 0.9817 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 -0.028624994 -11427.159371138265 -129.28999 130.02229 0.73230 130.34852 -126.90157 3.44695 60.85621 -59.21118 1.64503 3.88894 9.88490