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:3.7131,.123,1.4261;2.3406,-3.0507,1.4268;1.0539,-2.462,-1.3716;4.1497,-2.2351,-1.0166;-2.2538,-.0135,-1.0132;-1.9166,-.7634,1.0656;-5.2707,4.0054,.3024;-4.4953,-.4557,-3.3948;.4634,1.3344,.8964;.9627,-.0711,.7974;-.1607,.3746,-.1041;2.2886,-.4274,.1943;1.2339,2.4806,.2881;-.2752,1.7209,2.1534;-1.5026,-.1991,.0847;2.4542,-1.9199,-.1363;-3.6048,-.4543,-.9385;-4.4551,.4525,-.0809;-4.0843,-.4499,-2.3207;-4.4324,1.8233,-.3129;-5.2416,-.0878,.9243;-5.2016,2.6538,.4884;-6.0201,.756,1.7044;-5.9969,2.1248,1.4988;-4.1924,4.6978,-.1961;-4.4447,5.6364,-1.185;-2.9111,4.523,.3116;-3.4012,6.4146,-1.6673;-1.8757,5.2997,-.1883;-2.114,6.2468,-1.1764;.661,-.7008,1.6285;.0934,.5928,-1.1351;2.46,.1329,-.7288;1.9804,2.8588,.9871;1.7396,2.2159,-.6403;.5503,3.3003,.0609;.4244,2.1695,2.8603;-1.0459,2.4621,1.9356;-.746,.8774,2.653;-3.6648,-1.4854,-.5757;-3.8268,2.2327,-1.1131;-5.247,-1.1561,1.0975;-6.6381,.346,2.4916;-6.5947,2.7849,2.114;-5.4497,5.7622,-1.5673;-2.7179,3.796,1.0908;-3.5991,7.1509,-2.4352;-.8766,5.1664,.206;-1.3024,6.852,-1.5573; 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 5603.0478356406 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 7.105e-06 Time for diagonalization 0.481 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.324 sec Total time needed 0.820 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:3.7131,.123,1.4261;2.3406,-3.0507,1.4268;1.0539,-2.462,-1.3716;4.1497,-2.2351,-1.0166;-2.2538,-.0135,-1.0132;-1.9166,-.7634,1.0656;-5.2707,4.0054,.3024;-4.4953,-.4557,-3.3948;.4634,1.3344,.8964;.9627,-.0711,.7974;-.1607,.3746,-.1041;2.2886,-.4274,.1943;1.2339,2.4806,.2881;-.2752,1.7209,2.1534;-1.5026,-.1991,.0847;2.4542,-1.9199,-.1363;-3.6048,-.4543,-.9385;-4.4551,.4525,-.0809;-4.0843,-.4499,-2.3207;-4.4324,1.8233,-.3129;-5.2416,-.0878,.9243;-5.2016,2.6538,.4884;-6.0201,.756,1.7044;-5.9969,2.1248,1.4988;-4.1924,4.6978,-.1961;-4.4447,5.6364,-1.185;-2.9111,4.523,.3116;-3.4012,6.4146,-1.6673;-1.8757,5.2997,-.1883;-2.114,6.2468,-1.1764;.661,-.7008,1.6285;.0934,.5928,-1.1351;2.46,.1329,-.7288;1.9804,2.8588,.9871;1.7396,2.2159,-.6403;.5503,3.3003,.0609;.4244,2.1695,2.8603;-1.0459,2.4621,1.9356;-.746,.8774,2.653;-3.6648,-1.4854,-.5757;-3.8268,2.2327,-1.1131;-5.247,-1.1561,1.0975;-6.6381,.346,2.4916;-6.5947,2.7849,2.114;-5.4497,5.7622,-1.5673;-2.7179,3.796,1.0908;-3.5991,7.1509,-2.4352;-.8766,5.1664,.206;-1.3024,6.852,-1.5573; 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:3.7131,.123,1.4261;2.3406,-3.0507,1.4268;1.0539,-2.462,-1.3716;4.1497,-2.2351,-1.0166;-2.2538,-.0135,-1.0132;-1.9166,-.7634,1.0656;-5.2707,4.0054,.3024;-4.4953,-.4557,-3.3948;.4634,1.3344,.8964;.9627,-.0711,.7974;-.1607,.3746,-.1041;2.2886,-.4274,.1943;1.2339,2.4806,.2881;-.2752,1.7209,2.1534;-1.5026,-.1991,.0847;2.4542,-1.9199,-.1363;-3.6048,-.4543,-.9385;-4.4551,.4525,-.0809;-4.0843,-.4499,-2.3207;-4.4324,1.8233,-.3129;-5.2416,-.0878,.9243;-5.2016,2.6538,.4884;-6.0201,.756,1.7044;-5.9969,2.1248,1.4988;-4.1924,4.6978,-.1961;-4.4447,5.6364,-1.185;-2.9111,4.523,.3116;-3.4012,6.4146,-1.6673;-1.8757,5.2997,-.1883;-2.114,6.2468,-1.1764;.661,-.7008,1.6285;.0934,.5928,-1.1351;2.46,.1329,-.7288;1.9804,2.8588,.9871;1.7396,2.2159,-.6403;.5503,3.3003,.0609;.4244,2.1695,2.8603;-1.0459,2.4621,1.9356;-.746,.8774,2.653;-3.6648,-1.4854,-.5757;-3.8268,2.2327,-1.1131;-5.247,-1.1561,1.0975;-6.6381,.346,2.4916;-6.5947,2.7849,2.114;-5.4497,5.7622,-1.5673;-2.7179,3.796,1.0908;-3.5991,7.1509,-2.4352;-.8766,5.1664,.206;-1.3024,6.852,-1.5573; 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 2648 GEPOL Volume 4361.5803 GEPOL Surface-area 1992.3295 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.13004028 5603.04783564 -17030.17787592 -27036.08943030 10005.91155438 -0.03785703 -22834.78897714 11407.65893686 2.00170684 160.999934108780 160.999934108780 321.999868217561 -389.801226748802 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 -13141.8051 -13141.7623 -13141.7269 -13141.2562 -1704.3422 -1704.3010 -1704.2680 -1703.7968 -1535.6806 -1535.6384 -1535.6051 -1535.5956 -1535.5953 -1535.5552 -1535.5540 -1535.5222 -1535.5201 -1535.1309 -1535.0556 -1535.0519 -525.3073 -524.6772 -523.5061 -392.9761 -284.7554 -283.8132 -282.8531 -282.3591 -281.7419 -281.5459 -281.3262 -280.7020 -280.5576 -280.5372 -280.4045 -280.0135 -279.9627 -279.8752 -279.8736 -279.8354 -279.8220 -279.7944 -279.7525 -279.6602 -279.3277 -279.2679 -240.3639 -240.3253 -240.2942 -239.8157 -181.2316 -181.1928 -181.1627 -180.8848 -180.8811 -180.8466 -180.8422 -180.8156 -180.8102 -180.6634 -180.3472 -180.3442 -75.4217 -75.3840 -75.3535 -75.3274 -75.3249 -75.2890 -75.2848 -75.2584 -75.2541 -75.0399 -75.0395 -75.0015 -75.0008 -74.9699 -74.9691 -74.8560 -74.7706 -74.7690 -74.5088 -74.5081 -34.2327 -32.9734 -31.6569 -28.4973 -28.3599 -27.5505 -27.1987 -26.6824 -25.4951 -25.3061 -24.6261 -24.5975 -24.1617 -23.7267 -23.6679 -23.4092 -23.0527 -22.5447 -21.9885 -21.2625 -20.6364 -20.0670 -19.7012 -19.3817 -19.0718 -18.6481 -18.4513 -18.0703 -17.6043 -17.0929 -16.8992 -16.4107 -16.2776 -16.1103 -16.0907 -15.8820 -15.7834 -15.5308 -15.3015 -15.1098 -14.7905 -14.6885 -14.4675 -14.4039 -14.2469 -14.0861 -13.9153 -13.8527 -13.7762 -13.4777 -13.3641 -13.1817 -13.0856 -13.0678 -12.9336 -12.7380 -12.7073 -12.5454 -12.4242 -12.3311 -12.1776 -12.0496 -11.7174 -11.6422 -11.5027 -11.4480 -11.2582 -10.9344 -10.8546 -10.8379 -10.7101 -10.4185 -10.1991 -10.0895 -9.8805 -9.6857 -9.4690 -9.4188 -8.5368 0.3043 0.7853 0.9301 1.3850 1.5923 1.6594 1.6941 1.9834 2.4772 2.6189 2.9851 3.1687 3.5937 3.6771 3.9574 4.1665 4.1869 4.2956 4.4919 4.6557 4.7022 4.7627 4.8423 5.0224 5.0761 5.2219 5.3304 5.4319 5.5575 5.6632 5.8246 5.9769 6.0456 6.1031 6.2218 6.2732 6.3496 6.4345 6.5509 6.7174 6.8231 6.8429 6.9272 7.0440 7.0722 7.2919 7.3735 7.5438 7.5860 7.6137 7.6724 7.8236 7.8730 7.9589 8.0014 8.1327 8.1557 8.1768 8.2796 8.3765 8.4709 8.5320 8.6007 8.6572 8.6793 8.7192 8.7464 8.8454 8.9842 9.0712 9.1257 9.3080 9.3811 9.4835 9.5236 9.6339 9.6606 9.7348 9.9184 9.9598 10.0041 10.0352 10.1455 10.2043 10.4047 10.5229 10.5825 10.6489 10.7717 10.8953 11.0561 11.2107 11.2904 11.3686 11.3939 11.4381 11.5955 11.6306 11.6622 11.7508 11.8113 11.9363 11.9942 12.1358 12.1874 12.3062 12.3600 12.5634 12.6714 12.7253 12.8603 12.9394 13.0265 13.1441 13.2011 13.2416 13.3382 13.5073 13.5432 13.6555 13.7957 13.8497 13.9204 14.0734 14.1693 14.2372 14.3693 14.4366 14.4972 14.5679 14.6547 14.7412 14.8021 14.8912 14.9505 15.0606 15.1084 15.2470 15.3833 15.5520 15.5568 15.6139 15.7785 15.7994 15.8704 16.0263 16.0793 16.1749 16.2387 16.2718 16.3179 16.4717 16.5487 16.6534 16.7352 16.8425 16.9565 17.0291 17.1387 17.1765 17.2763 17.3460 17.5997 17.8176 17.8817 17.9510 18.0652 18.2134 18.3394 18.4214 18.6606 18.8488 18.9856 19.0549 19.3460 19.4753 19.5843 19.7146 19.7811 19.8974 19.9762 20.2049 20.2117 20.3616 20.3880 20.5066 20.6512 20.7811 20.8254 20.9622 21.0618 21.1161 21.2010 21.3438 21.5189 21.5991 21.6579 21.8660 22.0485 22.0532 22.3355 22.4702 22.6299 22.6749 22.7989 22.9126 23.0776 23.1870 23.1961 23.3503 23.4862 23.6872 23.9345 24.0199 24.1901 24.2745 24.4787 24.5054 24.6707 24.8325 24.8879 25.0406 25.1336 25.3400 25.4018 25.5129 25.6099 25.6820 25.9553 25.9960 26.2476 26.3748 26.5065 26.5433 26.7961 26.8775 26.9163 27.1375 27.3236 27.5180 27.6869 27.7478 27.9122 28.0448 28.1054 28.1892 28.3719 28.4339 28.6707 28.8505 28.9236 29.0804 29.1579 29.3548 29.4804 29.5745 29.5891 29.7938 29.9021 30.0913 30.1671 30.3189 30.4223 30.5311 30.6015 30.8433 30.9665 31.0833 31.2363 31.3851 31.4576 31.6180 31.7493 31.9566 31.9857 32.1180 32.3105 32.4994 32.7196 32.7744 32.9012 33.0830 33.1112 33.2925 33.3714 33.5191 33.5935 33.6830 33.7640 33.9812 34.0655 34.1601 34.2587 34.4055 34.5543 34.8600 34.8820 35.2056 35.2542 35.3193 35.6079 35.7364 35.7808 35.9772 36.0104 36.1231 36.2450 36.4318 36.5179 36.6539 36.7542 36.7865 37.0374 37.3295 37.3952 37.4529 37.5277 37.6261 37.6518 37.7950 37.9368 38.0078 38.1195 38.2023 38.2370 38.3002 38.4046 38.5627 38.6032 38.6400 38.7987 38.8847 38.9351 38.9979 39.1187 39.1759 39.3051 39.3484 39.3934 39.6175 39.7130 39.7970 39.8285 39.9310 40.1314 40.2694 40.3504 40.3735 40.5526 40.6002 40.7025 40.7655 40.8376 40.9663 41.1672 41.2144 41.4784 41.6091 41.6571 41.7668 41.9755 42.0808 42.1019 42.1733 42.4165 42.5170 42.6066 42.6857 42.7411 42.8742 42.9501 43.0068 43.1140 43.3517 43.4645 43.5623 43.7559 43.7913 43.9044 43.9242 44.0446 44.1502 44.2086 44.3793 44.4830 44.6311 44.6951 44.8249 44.9652 45.0551 45.0744 45.1473 45.2065 45.3936 45.5000 45.6311 45.6793 45.7671 45.9582 46.0694 46.0845 46.2220 46.3343 46.4561 46.6158 46.6419 46.7460 46.8712 46.9067 46.9642 47.1214 47.1950 47.2534 47.3765 47.4445 47.5521 47.6078 47.6403 47.8346 47.9149 48.1441 48.2922 48.3854 48.4982 48.5885 48.7029 48.8152 49.0524 49.1038 49.1883 49.2768 49.4683 49.5006 49.6902 49.9101 49.9611 50.2172 50.4207 50.5941 50.7164 50.8321 50.9610 51.1202 51.3256 51.4476 51.6239 51.7103 51.8355 52.0442 52.1364 52.4433 52.6724 52.8553 52.8927 52.9730 53.0575 53.3275 53.4339 53.4645 53.5369 53.7639 53.8992 53.9433 54.6311 54.7290 54.8263 54.9437 55.1260 55.3798 55.4462 55.6648 55.8044 55.9136 56.0190 56.2152 56.4238 56.6049 56.6843 56.8656 57.0706 57.2328 57.4722 57.5265 57.7350 57.7906 58.0250 58.2637 58.3669 58.5793 58.8408 58.9575 59.4206 59.5039 59.9170 59.9834 60.2136 60.3555 60.6952 60.8695 61.0624 61.2181 61.4541 61.7162 62.4253 62.6229 62.9463 63.2304 63.4567 63.5691 63.7421 63.8945 63.9599 64.1294 64.4840 64.7920 64.9819 65.0813 65.3834 65.5160 65.6719 65.7683 65.9810 66.2165 66.5690 66.8676 67.1470 67.4518 67.6418 67.9720 68.1385 68.2341 68.4397 68.4669 68.7704 68.8882 69.1986 69.4653 69.6344 69.8007 70.0084 70.1728 71.4753 71.7418 71.8080 72.1786 72.2648 72.5619 72.6398 72.9317 73.1119 73.3684 73.5431 73.6071 73.9349 74.0846 74.1371 74.5567 74.7425 74.8538 75.0015 75.1223 75.3789 75.4662 75.7080 75.9880 76.1035 76.2850 76.3965 76.6563 76.7554 76.8338 76.8841 77.1392 77.3412 77.6413 77.8324 77.9774 78.1257 78.2567 78.4796 78.5469 78.7143 78.7481 79.0184 79.0594 79.2440 79.3309 79.3458 79.5805 79.7405 79.8748 79.9058 79.9808 80.2775 80.3343 80.7447 80.8184 80.8521 81.1162 81.3533 81.4997 81.6161 81.7781 81.9309 82.1001 82.2101 82.3878 82.4913 82.5184 82.6619 82.8548 82.9283 83.1362 83.3137 83.5132 83.5867 83.7458 83.7846 84.1447 84.2254 84.3973 84.4906 84.6477 84.6728 84.8342 84.9894 85.1231 85.2587 85.3999 85.4751 85.5335 85.7157 85.8288 85.8648 85.9597 86.1577 86.2284 86.3143 86.4491 86.6429 86.6863 86.7898 87.1379 87.2490 87.3306 87.4378 87.5954 87.8019 87.9783 88.1666 88.2115 88.4441 88.4594 88.7621 88.8681 88.9837 89.0795 89.2273 89.2988 89.3435 89.6457 89.6502 89.7787 89.9514 90.0955 90.1363 90.3119 90.4434 90.5739 90.6309 90.7693 90.9797 91.0296 91.2854 91.4202 91.5098 91.7612 91.8650 92.0473 92.2846 92.3453 92.5193 92.7412 92.7922 92.8537 92.8864 92.9982 93.1528 93.2480 93.3620 93.4812 93.5849 93.7347 93.8432 93.9656 94.1266 94.2204 94.2893 94.4072 94.6372 94.7918 94.9016 95.1762 95.2077 95.3334 95.4804 95.4973 95.6485 95.7512 95.7888 96.1399 96.2609 96.3033 96.4513 96.6286 96.6474 96.8539 97.0511 97.0853 97.2132 97.3877 97.5404 97.7198 97.7945 97.9852 98.1374 98.3112 98.4019 98.4757 98.5912 98.7055 98.8969 99.0453 99.2247 99.3119 99.3901 99.5010 99.7176 99.8663 99.8955 100.0968 100.3236 100.5914 100.9131 101.0046 101.2112 101.4876 101.6396 102.1303 102.2589 102.2749 102.3518 102.5966 102.8771 103.0393 103.3216 103.3814 103.7345 103.8358 103.8722 104.1372 104.4664 104.5207 104.8037 104.9154 105.1046 105.3175 105.4451 105.5264 105.6114 105.6882 105.9266 105.9404 106.0837 106.1792 106.2300 106.4031 106.7196 106.7903 106.8019 107.0804 107.2657 107.3722 107.4720 107.6658 107.9360 108.0203 108.2136 108.3577 108.4657 108.8905 108.9364 109.0494 109.2873 109.4248 109.6257 109.7832 110.1251 110.2096 110.3375 110.3855 110.5087 110.7661 110.8264 110.8967 111.2050 111.2918 111.3943 111.6242 111.7367 111.9088 112.0180 112.4172 112.5755 112.6827 112.9189 112.9758 113.1554 113.3730 113.4170 113.4594 113.5275 113.7353 113.9254 113.9579 114.0906 114.3093 114.5224 114.6268 114.7850 115.0521 115.1016 115.2134 115.2780 115.5752 115.6427 115.7558 115.8265 115.9919 116.0494 116.2576 116.4153 116.5493 116.6223 116.7125 116.7315 116.9122 117.0261 117.1709 117.3465 117.4529 117.6641 117.7150 117.7810 117.8914 118.1036 118.1358 118.2983 118.3222 118.5907 118.6600 118.8236 118.8459 118.9033 119.1345 119.1754 119.3545 119.4674 119.6038 119.7800 120.1520 120.2186 120.2830 120.4502 120.5543 120.6996 120.7726 120.8623 120.9453 121.1717 121.2182 121.4746 121.5998 121.7294 121.9370 122.0832 122.4934 122.7269 123.2704 123.3502 123.5054 123.7160 123.9352 124.2969 124.5712 124.7062 125.0616 125.2584 125.4049 125.7850 125.8464 126.2094 126.3634 126.5110 126.6300 126.9514 127.2123 127.5019 127.9009 128.1723 128.2268 128.4495 128.9200 129.0554 129.2679 129.3843 129.4679 129.6180 129.7247 129.8768 129.9849 130.3292 130.3729 130.4983 130.7524 130.8703 131.0771 131.2693 131.5177 131.6352 131.8447 132.2035 132.2263 132.3787 132.5594 132.6203 132.7337 132.9145 133.0952 133.3044 133.7579 134.2452 134.3054 134.5059 134.7073 135.0684 135.2729 135.6842 135.6881 135.9313 136.2491 136.9286 137.1207 137.4478 137.7009 138.1218 138.3514 138.5976 138.7074 138.9502 139.2575 139.3811 139.6643 139.9035 140.2419 140.4676 140.5086 141.0048 141.4914 141.9775 142.0539 142.6602 142.9275 143.1485 143.5446 143.8278 144.0809 144.2547 144.4541 144.7344 144.8817 145.0469 145.2815 145.4295 145.8791 146.0801 146.4232 146.5287 146.7157 147.2052 147.3965 147.7384 147.8614 148.1063 148.1541 148.2879 148.6783 148.9878 149.3748 149.5726 150.0242 150.1335 150.3169 150.6691 150.9535 151.1398 151.7934 152.0154 152.4542 152.5034 153.0008 153.4239 153.8154 154.5615 154.9742 155.1687 155.5800 155.8034 156.0153 156.0847 156.5099 156.6316 157.2278 157.4292 157.5968 157.9238 158.9393 159.2649 159.5363 159.8316 160.2057 160.5284 160.6702 161.2160 161.2847 162.0267 162.3268 162.4731 162.6224 163.3933 164.4374 165.4946 166.9782 167.8418 169.2476 169.8106 172.0519 172.1693 172.7056 172.9459 174.5742 175.7052 177.5488 178.1674 178.8069 180.7701 182.4378 185.3363 186.5265 186.8206 187.3203 189.0196 189.5282 191.9867 192.3541 193.4056 195.4742 196.3162 199.0806 201.9430 205.1494 206.4464 206.8980 209.8210 211.4051 211.8585 212.8498 605.2405 618.4730 620.9793 625.6000 627.6207 630.5811 631.8385 631.9509 632.4910 634.1249 634.3946 635.2302 636.7082 636.9182 637.4415 640.1508 642.7525 643.3362 648.6194 651.5836 657.2201 658.1219 876.2401 1200.6999 1212.9755 1214.8584 -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 -0.082569 -0.012280 -0.012348 -0.002584 -0.277904 -0.452351 -0.336751 -0.098953 0.098908 -0.090364 -0.135037 -0.159825 -0.263976 -0.260168 0.392904 0.038480 0.429634 0.014346 -0.222770 -0.208639 -0.209018 0.262186 -0.111594 -0.240541 0.292647 -0.244338 -0.223254 -0.122925 -0.154393 -0.191474 0.117535 0.119573 0.169105 0.099375 0.095603 0.103682 0.102644 0.095246 0.096519 0.143125 0.148257 0.149643 0.162609 0.150357 0.149017 0.187106 0.161367 0.172711 0.161476 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 35.0826 35.0123 35.0123 35.0026 8.2779 8.4524 8.3368 7.0990 5.9011 6.0904 6.1350 6.1598 6.2640 6.2602 5.6071 5.9615 5.5704 5.9857 6.2228 6.2086 6.2090 5.7378 6.1116 6.2405 5.7074 6.2443 6.2233 6.1229 6.1544 6.1915 0.8825 0.8804 0.8309 0.9006 0.9044 0.8963 0.8974 0.9048 0.9035 0.8569 0.8517 0.8504 0.8374 0.8496 0.8510 0.8129 0.8386 0.8273 0.8385 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 -0.0826 -0.0123 -0.0123 -0.0026 -0.2779 -0.4524 -0.3368 -0.0990 0.0989 -0.0904 -0.1350 -0.1598 -0.2640 -0.2602 0.3929 0.0385 0.4296 0.0143 -0.2228 -0.2086 -0.2090 0.2622 -0.1116 -0.2405 0.2926 -0.2443 -0.2233 -0.1229 -0.1544 -0.1915 0.1175 0.1196 0.1691 0.0994 0.0956 0.1037 0.1026 0.0952 0.0965 0.1431 0.1483 0.1496 0.1626 0.1504 0.1490 0.1871 0.1614 0.1727 0.1615 1.1818 1.2233 1.2276 1.2301 2.1270 2.0584 2.0751 3.1113 3.8585 3.7409 3.8720 4.0661 3.9037 3.8950 4.1476 4.3510 3.7115 3.6079 4.0888 3.9374 3.9675 3.7461 3.8952 4.0065 3.7022 4.0068 3.9140 3.8773 3.8877 3.9231 1.0449 1.0247 0.9926 1.0061 1.0058 1.0115 1.0035 1.0047 1.0180 1.0166 1.0156 1.0028 0.9879 1.0048 1.0068 0.9724 0.9877 0.9824 0.9903 1.1818 1.2233 1.2276 1.2301 2.1270 2.0584 2.0751 3.1113 3.8585 3.7409 3.8720 4.0661 3.9037 3.8950 4.1476 4.3510 3.7115 3.6079 4.0888 3.9374 3.9675 3.7461 3.8952 4.0065 3.7022 4.0068 3.9140 3.8773 3.8877 3.9231 1.0449 1.0247 0.9926 1.0061 1.0058 1.0115 1.0035 1.0047 1.0180 1.0166 1.0156 1.0028 0.9879 1.0048 1.0068 0.9724 0.9877 0.9824 0.9903 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0516 1.0942 1.0850 1.1196 1.1503 0.8487 1.9074 0.9679 0.9152 3.0556 0.9579 0.8533 0.9500 0.9396 0.9440 0.8887 0.9661 0.9996 1.0185 0.9803 0.9968 0.9952 0.9896 0.9844 0.9910 0.9903 0.9915 0.8877 0.9397 0.9800 1.3371 1.3705 1.3896 0.9600 1.4211 0.9833 1.3720 1.4431 0.9810 0.9831 1.3908 1.3684 1.4237 0.9844 1.4172 0.9484 1.4097 0.9794 1.4194 0.9660 0.9841 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 -0.031515584 -11427.161555867095 -135.80016 136.37880 0.57864 113.32018 -111.91222 1.40796 3.02697 -2.10776 0.91920 1.77823 4.51990