Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 49 50 51 52 53 Cl F F O O O N N N C C C 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 H 1 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 463.73560639999965 AuxInfo=1/0/N:34,32,33,22,23,11,12,15,16,17,18,25,26,20,21,10,14,19,24,30,31,28,13,29,27,1,2,3,8,9,7,6,5,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,31.2,32.1,33.1/rA:54nClFFOO1O1N2NNCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;;;;s10;s10s11;s7s10;s13;s14;s14;s15;s16;s1s17s18;s4;s20;s21;s21;s8;s22s24;s23s24;s5s8s9;;s6s9s28;s2s28;s3s28;s30;s31;s32s33;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s20;s22;s23;s25;s26;s8;s9;s32;s33;s34;/rC:7.2579,4.3888,-.2351;-7.3164,-.857,1.6347;-6.0403,1.426,-2.225;3.6211,-2.6394,.584;-2.3159,1.5852,.7076;-5.0098,-1.4331,-.181;4.1428,-1.3847,.6304;-2.4751,-.6816,.4685;-4.3242,.7075,.2001;5.1057,-2.0369,-1.5074;6.4147,-2.1012,-2.2297;6.0129,-3.2223,-1.3296;4.8871,-1.1082,-.3678;5.5079,.2308,-.3365;5.8813,.8181,.8727;5.7006,.9513,-1.5141;6.4219,2.092,.9109;6.2328,2.2304,-1.4898;6.5887,2.792,-.274;2.6863,-2.8213,1.643;1.3436,-2.2242,1.3395;.3159,-3.0122,.8314;1.0849,-.8727,1.5404;-1.176,-1.1153,.7545;-.9241,-2.4725,.5458;-.1512,-.3111,1.2538;-2.952,.5772,.4783;-6.6341,.2805,-.2815;-5.2485,-.2456,-.0927;-7.6423,-.0811,.5992;-6.9903,1.0897,-1.3484;-8.9429,.3516,.4567;-8.2799,1.5375,-1.5426;-9.2499,1.1633,-.6253;4.2162,-2.2219,-2.1023;7.2171,-1.4547,-1.8971;6.3863,-2.2593,-3.3001;5.7005,-4.161,-1.7683;6.5366,-3.3217,-.3871;5.7614,.2717,1.7988;5.4199,.5228,-2.4675;6.7135,2.5291,1.8565;6.3642,2.7804,-2.4119;2.6014,-3.9025,1.7607;3.0986,-2.4144,2.5699;.4787,-4.0702,.6637;1.86,-.2312,1.9409;-1.7098,-3.1129,.1627;-.3013,.7395,1.4394;-3.1383,-1.4112,.2261;-4.6472,1.665,.2696;-9.6976,.0615,1.1747;-8.5196,2.1623,-2.3919;-10.2657,1.5097,-.7563; 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 1888 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 250 Dim 1345 ENuc 3260.9835633343 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 6.392e-06 Time for diagonalization 0.775 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.738 sec Total time needed 1.530 sec 17 9 9 8 8 8 7 7 7 6 6 6 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 1 463.73560639999965 AuxInfo=1/0/N:34,32,33,22,23,11,12,15,16,17,18,25,26,20,21,10,14,19,24,30,31,28,13,29,27,1,2,3,8,9,7,6,5,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,31.2,32.1,33.1/rA:54nClFFOO1O1N2NNCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;;;;s10;s10s11;s7s10;s13;s14;s14;s15;s16;s1s17s18;s4;s20;s21;s21;s8;s22s24;s23s24;s5s8s9;;s6s9s28;s2s28;s3s28;s30;s31;s32s33;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s20;s22;s23;s25;s26;s8;s9;s32;s33;s34;/rC:7.2579,4.3888,-.2351;-7.3164,-.857,1.6347;-6.0403,1.426,-2.225;3.6211,-2.6394,.584;-2.3159,1.5852,.7076;-5.0098,-1.4331,-.181;4.1428,-1.3847,.6304;-2.4751,-.6816,.4685;-4.3242,.7075,.2001;5.1057,-2.0369,-1.5074;6.4147,-2.1012,-2.2297;6.0129,-3.2223,-1.3296;4.8871,-1.1082,-.3678;5.5079,.2308,-.3365;5.8813,.8181,.8727;5.7006,.9513,-1.5141;6.4219,2.092,.9109;6.2328,2.2304,-1.4898;6.5887,2.792,-.274;2.6863,-2.8213,1.643;1.3436,-2.2242,1.3395;.3159,-3.0122,.8314;1.0849,-.8727,1.5404;-1.176,-1.1153,.7545;-.9241,-2.4725,.5458;-.1512,-.3112,1.2538;-2.952,.5772,.4783;-6.6341,.2805,-.2815;-5.2485,-.2456,-.0927;-7.6423,-.0811,.5992;-6.9903,1.0897,-1.3484;-8.9429,.3516,.4567;-8.2799,1.5375,-1.5426;-9.2499,1.1633,-.6253;4.2162,-2.2219,-2.1023;7.2171,-1.4547,-1.8971;6.3863,-2.2593,-3.3001;5.7005,-4.161,-1.7683;6.5366,-3.3217,-.3871;5.7614,.2717,1.7988;5.4199,.5228,-2.4675;6.7135,2.5291,1.8565;6.3642,2.7804,-2.4119;2.6014,-3.9025,1.7607;3.0986,-2.4144,2.5699;.4787,-4.0702,.6637;1.86,-.2312,1.9409;-1.7098,-3.1129,.1627;-.3013,.7395,1.4394;-3.1383,-1.4112,.2261;-4.6472,1.665,.2696;-9.6976,.0615,1.1747;-8.5196,2.1623,-2.3919;-10.2657,1.5097,-.7563; 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" 463.73560639999965 AuxInfo=1/0/N:34,32,33,22,23,11,12,15,16,17,18,25,26,20,21,10,14,19,24,30,31,28,13,29,27,1,2,3,8,9,7,6,5,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,31.2,32.1,33.1/rA:54nClFFOO1O1N2NNCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;;;;s10;s10s11;s7s10;s13;s14;s14;s15;s16;s1s17s18;s4;s20;s21;s21;s8;s22s24;s23s24;s5s8s9;;s6s9s28;s2s28;s3s28;s30;s31;s32s33;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s20;s22;s23;s25;s26;s8;s9;s32;s33;s34;/rC:7.2579,4.3888,-.2351;-7.3164,-.857,1.6347;-6.0403,1.426,-2.225;3.6211,-2.6394,.584;-2.3159,1.5852,.7076;-5.0098,-1.4331,-.181;4.1428,-1.3847,.6304;-2.4751,-.6816,.4685;-4.3242,.7075,.2001;5.1057,-2.0369,-1.5074;6.4147,-2.1012,-2.2297;6.0129,-3.2223,-1.3296;4.8871,-1.1082,-.3678;5.5079,.2308,-.3365;5.8813,.8181,.8727;5.7006,.9513,-1.5141;6.4219,2.092,.9109;6.2328,2.2304,-1.4898;6.5887,2.792,-.274;2.6863,-2.8213,1.643;1.3436,-2.2242,1.3395;.3159,-3.0122,.8314;1.0849,-.8727,1.5404;-1.176,-1.1153,.7545;-.9241,-2.4725,.5458;-.1512,-.3111,1.2538;-2.952,.5772,.4783;-6.6341,.2805,-.2815;-5.2485,-.2456,-.0927;-7.6423,-.0811,.5992;-6.9903,1.0897,-1.3484;-8.9429,.3516,.4567;-8.2799,1.5375,-1.5426;-9.2499,1.1633,-.6253;4.2162,-2.2219,-2.1023;7.2171,-1.4547,-1.8971;6.3863,-2.2593,-3.3001;5.7005,-4.161,-1.7683;6.5366,-3.3217,-.3871;5.7614,.2717,1.7988;5.4199,.5228,-2.4675;6.7135,2.5291,1.8565;6.3642,2.7804,-2.4119;2.6014,-3.9025,1.7607;3.0986,-2.4144,2.5699;.4787,-4.0702,.6637;1.86,-.2312,1.9409;-1.7098,-3.1129,.1627;-.3013,.7395,1.4394;-3.1383,-1.4112,.2261;-4.6472,1.665,.2696;-9.6976,.0615,1.1747;-8.5196,2.1623,-2.3919;-10.2657,1.5097,-.7563; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 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 3101 GEPOL Volume 3221.7800 GEPOL Surface-area 1783.2012 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 0.9s -2014.66544715 3260.98356333 -5275.64901049 -9242.01949184 3966.37048135 -0.04002939 -4022.33415552 2007.66870837 2.00348501 125.000103079203 125.000103079203 250.000206158406 -167.133027718388 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 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 1341 1342 1343 1344 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.2758 -675.2946 -675.2558 -524.6250 -523.5620 -522.9415 -394.0730 -393.7416 -393.6442 -283.9233 -283.7425 -282.7287 -282.7086 -281.5099 -281.2270 -280.9174 -280.9073 -280.7258 -280.4048 -280.2403 -280.1282 -280.1218 -280.0217 -280.0101 -279.9918 -279.9854 -279.9666 -279.8083 -279.7920 -279.7661 -279.7526 -279.6999 -279.6146 -279.5888 -260.5490 -199.3810 -199.1507 -199.1420 -37.2445 -37.2102 -33.3495 -33.0147 -32.3463 -29.4210 -28.9345 -27.9214 -27.5156 -27.4807 -26.6702 -26.4183 -25.9917 -24.8360 -24.1726 -24.1096 -23.8763 -23.6626 -23.3924 -22.2172 -21.5640 -20.8196 -20.6311 -20.4239 -20.2717 -19.8732 -19.6469 -19.3969 -19.2639 -18.8649 -18.7072 -18.2332 -18.1017 -17.8192 -17.5015 -17.1983 -17.0897 -16.8692 -16.5595 -16.4538 -16.2659 -16.0801 -16.0271 -15.9829 -15.8962 -15.8273 -15.5111 -15.3848 -15.2528 -15.2175 -15.0183 -14.8246 -14.7431 -14.4279 -14.4163 -14.3821 -14.0863 -13.9436 -13.7448 -13.6916 -13.4266 -13.3526 -13.2124 -13.0151 -12.9275 -12.8542 -12.7238 -12.4362 -12.3824 -12.1722 -11.9372 -11.8148 -11.4299 -11.2145 -11.1007 -11.0148 -10.8364 -10.6613 -10.5455 -10.1006 -9.8166 -9.8016 -9.6139 -9.4994 -9.4491 -8.5645 -8.4317 0.5746 0.7253 1.3106 1.4642 1.5999 1.6235 2.0850 2.7980 3.0968 3.2905 3.6064 3.8469 3.8803 4.0430 4.0720 4.2559 4.3317 4.4294 4.6679 4.7759 4.8413 4.8549 4.9998 5.0724 5.0926 5.2877 5.3804 5.4893 5.5098 5.6150 5.6851 5.8390 5.9225 6.0039 6.1667 6.2358 6.2703 6.3430 6.4679 6.4829 6.5311 6.6781 6.8789 6.9904 7.1146 7.2401 7.3647 7.4887 7.5793 7.6152 7.7696 7.9348 7.9946 8.1234 8.1537 8.2429 8.3226 8.3289 8.3479 8.4526 8.4868 8.5934 8.6643 8.7373 8.8002 8.9123 8.9927 9.0750 9.1414 9.3488 9.4079 9.5378 9.5881 9.8047 9.8215 9.9136 9.9444 10.0478 10.1466 10.1719 10.2807 10.4468 10.5066 10.5661 10.6689 10.7754 10.8976 10.9576 11.0430 11.1311 11.2730 11.3087 11.3810 11.4332 11.5324 11.6515 11.6710 11.7510 11.8099 11.8911 11.9469 11.9958 12.0200 12.1570 12.1667 12.2541 12.2705 12.3567 12.4190 12.5263 12.6231 12.6898 12.7783 12.8829 12.9381 13.2073 13.2193 13.2687 13.3416 13.3797 13.4782 13.4868 13.5628 13.7678 13.8007 13.8198 13.9581 14.0614 14.0920 14.1277 14.2218 14.3258 14.4459 14.5452 14.5941 14.6372 14.7325 14.7646 14.8807 15.1099 15.1784 15.2928 15.3194 15.3696 15.4018 15.5236 15.6363 15.7034 15.7290 15.7980 15.9700 15.9978 16.0810 16.2266 16.3040 16.4146 16.5473 16.6074 16.7365 16.8197 16.9078 16.9841 17.1456 17.2112 17.2619 17.3237 17.4944 17.5352 17.6162 17.7837 17.8742 18.0522 18.0654 18.2202 18.3796 18.4277 18.6080 18.6744 18.8476 18.9215 19.0000 19.2190 19.2336 19.4614 19.4815 19.7518 19.7899 20.0000 20.0706 20.0946 20.1718 20.2730 20.4034 20.4630 20.5453 20.6812 20.7771 20.8700 20.9090 21.0786 21.2384 21.3421 21.4449 21.6250 21.6454 21.7640 21.8587 21.8753 22.0277 22.2262 22.3549 22.5336 22.6293 22.6603 22.7463 22.9300 22.9485 23.1182 23.1637 23.3430 23.4739 23.5117 23.6392 23.7629 23.8006 23.9362 24.2132 24.2643 24.3393 24.3665 24.5230 24.6585 24.8087 24.9396 25.0363 25.1510 25.2250 25.3050 25.3774 25.4212 25.6666 25.8022 25.8486 26.0918 26.2092 26.3122 26.3958 26.5611 26.7070 26.7628 26.9618 27.0610 27.1283 27.2817 27.4105 27.5857 27.7300 27.8736 27.9566 28.0176 28.1413 28.2717 28.3750 28.4574 28.5657 28.6792 28.7468 28.8472 28.9331 29.0120 29.1172 29.1547 29.2020 29.3184 29.3711 29.5558 29.6792 29.7213 29.8625 29.9254 30.1170 30.1931 30.4144 30.4544 30.6562 30.7701 30.8395 31.0056 31.0699 31.1546 31.2264 31.3982 31.5404 31.7179 31.8142 31.8562 32.0123 32.2410 32.3288 32.4843 32.6265 32.6875 33.0130 33.1941 33.2861 33.4653 33.5756 33.7154 33.8330 33.9880 34.0144 34.3492 34.4711 34.6008 34.7324 34.8868 34.9301 35.0400 35.1194 35.2597 35.3080 35.4034 35.4628 35.5854 35.7442 35.8672 35.9870 36.1962 36.2607 36.3148 36.5182 36.5849 36.6895 36.7592 36.8372 36.9582 37.2534 37.3505 37.4572 37.6031 37.7491 37.8682 37.9143 38.0420 38.1898 38.2191 38.2910 38.3233 38.5185 38.6964 38.8224 39.0931 39.1733 39.2852 39.3568 39.5670 39.7557 39.7955 39.9810 40.0131 40.0353 40.1530 40.2355 40.3119 40.5196 40.5516 40.7285 40.9094 41.0210 41.1773 41.2520 41.3752 41.4531 41.5105 41.5656 41.6892 41.8720 41.9485 42.1237 42.2060 42.2454 42.3471 42.4542 42.5866 42.8652 42.9518 43.0695 43.1350 43.2827 43.4481 43.5499 43.7511 43.8353 43.9786 44.1586 44.2125 44.4666 44.5301 44.6469 44.7423 44.8476 44.9891 45.0943 45.1706 45.2306 45.4774 45.5710 45.7436 45.8894 46.1193 46.2581 46.3016 46.3781 46.5126 46.6026 46.7941 46.8688 47.0125 47.2166 47.3000 47.3309 47.6719 47.7872 47.9573 48.1617 48.2468 48.3390 48.4793 48.6433 48.7442 48.8296 48.9407 49.1433 49.1763 49.3138 49.3778 49.4303 49.6121 49.9105 50.0910 50.2485 50.5555 50.7593 50.9378 50.9502 51.1279 51.4027 51.4333 51.5271 51.5523 51.8854 51.9752 52.0529 52.1548 52.3819 52.8441 52.9852 53.1516 53.2376 53.4594 53.5873 53.9583 54.2168 54.4653 54.6605 54.8015 54.9904 55.2593 55.6501 55.6913 55.8079 55.8973 56.2392 56.4472 56.5752 56.7650 56.8090 56.9746 57.1090 57.3478 57.4248 57.5333 57.6205 57.6547 57.9802 58.1364 58.2630 58.4129 58.5881 58.6523 58.9420 59.0736 59.1327 59.3781 59.5304 59.7095 59.8081 59.9912 60.1697 60.2427 60.6072 60.8822 61.1614 61.1936 61.4122 61.6767 61.7134 61.9247 62.2866 62.5596 62.8872 62.9260 63.0703 63.1962 63.2628 63.6433 63.7758 63.8008 63.8838 64.1362 64.2506 64.3482 64.5313 64.5996 64.7739 64.8681 65.0229 65.1119 65.2987 65.4275 65.6022 66.0160 66.0372 66.1889 66.2413 66.4435 66.7428 66.8667 66.9505 67.2031 67.2249 67.3863 67.4263 67.6875 67.9511 68.1240 68.2394 68.5842 68.7082 68.7788 68.9864 69.3985 69.4877 69.9327 70.2999 70.3906 70.7554 71.0266 71.0547 71.3961 71.7077 71.8114 72.0122 72.0826 72.8981 73.0803 73.1893 73.3817 73.5480 73.7849 74.1100 74.2349 74.5888 74.5949 74.7934 75.1835 75.4626 75.6502 75.9267 76.0267 76.1079 76.1702 76.3254 76.5064 76.6958 76.7433 77.0487 77.2130 77.2792 77.4375 77.5011 77.6238 77.6401 77.7979 77.8467 78.1031 78.2199 78.2817 78.5398 78.8262 78.8554 79.0512 79.2574 79.3006 79.3116 79.4549 79.5446 79.6408 79.8008 79.8570 79.9316 80.1235 80.1366 80.2025 80.3590 80.3846 80.5441 80.5538 80.6395 80.7951 80.8291 81.1670 81.2910 81.4027 81.4256 81.5445 81.7326 81.8492 81.9854 82.0943 82.2539 82.3841 82.4147 82.5977 82.6603 82.7421 82.8487 82.8992 82.9860 83.0649 83.3005 83.3320 83.5158 83.6060 83.7526 83.7825 83.8866 83.9828 84.1218 84.2669 84.3732 84.5711 84.6479 84.7109 84.8107 85.0065 85.0791 85.1351 85.1821 85.3569 85.3669 85.5871 85.6472 85.7645 85.8794 85.9980 86.0594 86.2064 86.3654 86.4577 86.5313 86.6054 86.6407 86.7454 86.8688 87.0397 87.2109 87.3493 87.4336 87.5417 87.7387 87.8850 87.9669 88.0153 88.0852 88.2118 88.3087 88.4736 88.5638 88.5891 88.7449 88.8640 88.9753 89.0992 89.1775 89.2805 89.3728 89.4242 89.4994 89.6271 89.7842 89.8257 89.9213 90.0739 90.2495 90.3806 90.5492 90.6264 90.8044 90.8359 90.9143 90.9740 91.1875 91.2765 91.4084 91.5145 91.5300 91.8138 91.9409 92.0238 92.2168 92.2632 92.5167 92.5457 92.6573 92.7979 92.9953 93.0787 93.2671 93.3076 93.4822 93.5185 93.6984 93.7495 93.8617 94.0548 94.1105 94.2144 94.2772 94.4304 94.5988 94.6394 94.7435 94.8234 94.8710 95.0873 95.2320 95.3669 95.4166 95.6223 95.7444 95.9015 95.9515 96.0927 96.2092 96.4092 96.4598 96.5955 96.7096 96.7971 96.8934 96.9508 97.0131 97.2255 97.2725 97.6791 97.7370 97.8034 97.9934 98.0195 98.0793 98.1693 98.2899 98.4162 98.7018 98.8554 98.9205 99.1537 99.2673 99.3936 99.5211 99.6929 99.7002 99.8063 100.0022 100.0478 100.0896 100.3139 100.5007 100.6736 100.6949 100.7500 101.0848 101.3257 101.4208 101.4977 101.7631 101.8143 102.0362 102.1095 102.2978 102.5407 102.6410 102.7480 102.9443 103.0560 103.1971 103.3093 103.3358 103.4836 103.8454 103.9334 104.0797 104.3000 104.5792 104.6215 104.8259 104.8984 105.1123 105.2099 105.4534 105.4749 105.5262 105.6011 105.6848 105.8604 105.9602 106.0911 106.1231 106.2089 106.3238 106.4516 106.6268 106.7193 106.8269 107.1381 107.2115 107.2539 107.3939 107.4268 107.4464 107.7757 107.8535 107.9781 108.0506 108.3225 108.6078 108.7524 108.7736 108.9557 109.1676 109.2627 109.4024 109.5753 109.7748 109.8872 110.0581 110.1560 110.2946 110.5547 110.6950 110.7856 110.8829 111.0498 111.1415 111.2589 111.4802 111.5966 111.8859 111.9814 112.1059 112.1442 112.4046 112.6800 112.7778 112.8600 113.0137 113.2490 113.4314 113.4876 113.5187 113.7617 113.8958 114.0321 114.3257 114.5041 114.5826 114.7508 114.8071 115.0371 115.2135 115.3962 115.4663 115.8650 116.0464 116.2118 116.3746 116.4806 116.6060 116.8018 116.9209 117.0316 117.0805 117.2331 117.3224 117.4396 117.4509 117.6490 117.7912 117.8012 117.9106 118.0566 118.2595 118.3511 118.3978 118.4968 118.6872 118.7980 118.8741 118.9865 119.0431 119.1588 119.2765 119.4017 119.5055 119.6549 119.7568 119.8516 119.9957 120.0951 120.3402 120.4076 120.5155 120.9085 121.1277 121.1891 121.4161 121.7008 122.1514 122.2441 122.3083 122.3533 122.5648 122.8092 123.0206 123.1408 123.4143 123.5831 123.6987 123.8034 124.0681 124.2725 124.9094 125.3793 125.6557 125.7383 125.7988 126.0866 126.1944 126.5346 126.8871 127.2356 127.4983 127.5542 127.9030 128.0297 128.3357 128.5053 128.7246 128.8906 129.1686 129.2824 129.4798 129.5007 129.7050 129.8307 130.0316 130.1753 130.6315 130.6850 130.7200 130.8634 130.9888 131.2871 131.6680 131.7390 131.8468 131.8502 131.9131 132.1381 132.2113 132.2626 132.3992 132.5489 132.6039 132.9639 133.1180 133.1325 133.3429 133.6957 134.0183 134.2941 134.7153 134.7822 135.1085 135.1922 135.4127 135.4867 135.7539 136.0892 136.1160 136.5551 136.6496 137.2592 138.0502 138.1888 138.4446 138.5671 138.6229 138.8307 139.0064 139.1200 139.3863 139.5998 139.7279 139.9496 140.2508 140.3877 140.4907 140.6577 140.7664 141.2674 141.4767 142.0650 142.2867 142.7118 143.1786 143.4844 143.5320 144.0492 144.3775 144.3947 144.6349 144.6809 144.8423 145.0387 145.4265 145.5954 145.7130 146.0151 146.1393 146.4673 146.6230 146.8720 147.0093 147.2622 147.5253 147.8193 148.0801 148.2704 148.4071 148.6721 148.9174 149.1387 149.4446 149.6361 149.7613 149.9856 150.2840 150.5322 150.7111 150.7492 151.0029 151.1421 151.2326 151.3834 151.7348 152.1152 152.2986 152.4725 152.6379 152.8983 152.9907 153.6580 153.7039 154.1857 154.3145 154.9055 155.3213 155.7497 156.4976 156.6866 156.7687 157.2036 157.3676 157.6107 157.8453 157.8987 158.3402 158.6333 158.9716 159.1058 159.4810 159.6964 160.3515 160.5304 160.7505 161.0987 161.9165 162.2212 162.3899 162.6818 163.7325 164.2780 164.9259 165.7660 166.1204 166.5167 166.7770 168.7279 169.6569 169.9998 171.1571 171.3016 171.6894 173.2078 174.5640 175.9069 176.1776 176.5600 177.0844 177.5575 178.2108 178.8798 179.5583 181.1869 181.4585 184.1555 185.8269 186.8646 187.7946 187.9197 187.9539 188.1058 189.0763 189.1216 189.3043 189.3978 189.8601 192.2103 192.3246 192.6792 194.8399 195.5474 195.6020 196.4599 196.9751 197.2043 197.8847 199.2108 200.7610 203.5259 203.6206 205.0984 205.5764 210.0070 212.6165 215.6736 221.6398 222.9596 223.4895 227.2833 229.5186 229.5869 230.1474 235.1932 235.4050 240.7013 241.2008 247.3087 247.4232 248.2138 248.7023 294.9323 297.4983 312.5981 611.5916 615.3218 620.7954 626.2547 629.5992 631.2334 631.4805 631.9665 634.0480 634.6897 634.7405 634.8507 635.1783 635.7883 636.3812 637.1135 637.5498 639.1875 642.5432 643.3515 646.3552 648.1321 654.4208 655.3175 657.9198 712.3910 883.1148 898.8264 905.7313 1197.2366 1198.7778 1208.9172 1562.2038 1563.7346 -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 49 50 51 52 53 Cl F F O O O N N N C C C 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 H -0.095608 -0.202831 -0.206064 -0.220159 -0.490559 -0.444525 -0.161198 -0.174224 -0.154724 -0.098333 -0.184115 -0.168421 0.223757 0.052916 -0.207988 -0.231431 -0.147765 -0.141998 0.101572 0.090136 -0.075075 -0.149221 -0.133372 0.194177 -0.212136 -0.229706 0.418714 -0.127532 0.391572 0.300207 0.318654 -0.245512 -0.248355 -0.064728 0.112858 0.101469 0.096305 0.094201 0.092354 0.137311 0.158012 0.142166 0.142076 0.105236 0.099124 0.141669 0.139383 0.140979 0.155285 0.198083 0.195780 0.152361 0.152665 0.166556 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 Cl F F O O O N N N C C C 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 H 17.0956 9.2028 9.2061 8.2202 8.4906 8.4445 7.1612 7.1742 7.1547 6.0983 6.1841 6.1684 5.7762 5.9471 6.2080 6.2314 6.1478 6.1420 5.8984 5.9099 6.0751 6.1492 6.1334 5.8058 6.2121 6.2297 5.5813 6.1275 5.6084 5.6998 5.6813 6.2455 6.2484 6.0647 0.8871 0.8985 0.9037 0.9058 0.9076 0.8627 0.8420 0.8578 0.8579 0.8948 0.9009 0.8583 0.8606 0.8590 0.8447 0.8019 0.8042 0.8476 0.8473 0.8334 17.0000 9.0000 9.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 1.0000 -0.0956 -0.2028 -0.2061 -0.2202 -0.4906 -0.4445 -0.1612 -0.1742 -0.1547 -0.0983 -0.1841 -0.1684 0.2238 0.0529 -0.2080 -0.2314 -0.1478 -0.1420 0.1016 0.0901 -0.0751 -0.1492 -0.1334 0.1942 -0.2121 -0.2297 0.4187 -0.1275 0.3916 0.3002 0.3187 -0.2455 -0.2484 -0.0647 0.1129 0.1015 0.0963 0.0942 0.0924 0.1373 0.1580 0.1422 0.1421 0.1052 0.0991 0.1417 0.1394 0.1410 0.1553 0.1981 0.1958 0.1524 0.1527 0.1666 1.2102 1.0963 1.0884 1.9723 2.0215 2.0693 2.8780 3.2518 3.2066 3.8297 3.9233 3.9072 3.7137 3.6110 4.0188 3.9896 3.9979 3.9889 3.8445 3.8432 3.6856 3.9753 3.9428 3.8063 3.9608 4.0052 4.3165 3.5476 4.0880 3.9623 3.9355 3.9635 3.9647 3.8078 1.0090 1.0080 1.0161 1.0162 1.0168 1.0262 0.9933 1.0071 1.0070 0.9982 1.0111 1.0019 1.0203 1.0079 1.0305 1.0409 1.0059 1.0008 1.0009 0.9848 1.2102 1.0963 1.0884 1.9723 2.0215 2.0693 2.8780 3.2518 3.2066 3.8297 3.9233 3.9072 3.7137 3.6110 4.0188 3.9896 3.9979 3.9889 3.8445 3.8432 3.6856 3.9753 3.9428 3.8063 3.9608 4.0052 4.3165 3.5476 4.0880 3.9623 3.9355 3.9635 3.9647 3.8078 1.0090 1.0080 1.0161 1.0162 1.0168 1.0262 0.9933 1.0071 1.0070 0.9982 1.0111 1.0019 1.0203 1.0079 1.0305 1.0409 1.0059 1.0008 1.0009 0.9848 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0009 1.0529 1.0440 0.8846 0.9252 1.9067 1.8914 1.8411 1.0270 1.2473 0.9205 1.0537 1.2015 0.9347 0.9451 0.9202 0.9381 0.9950 0.9427 1.0023 1.0071 1.0084 1.0048 0.9521 1.3513 1.3346 1.4805 0.9769 1.4709 0.9842 1.3707 0.9806 1.3742 0.9800 0.9295 0.9903 1.0120 1.3622 1.3692 1.4989 0.9881 1.4985 0.9798 1.3381 1.3799 0.9818 0.9541 0.8939 1.3284 1.3310 1.4660 1.4588 1.3792 0.9816 1.3837 0.9825 0.9665 0 18 1 29 2 30 3 6 3 19 4 26 5 28 6 12 7 23 7 26 7 49 8 26 8 28 8 50 9 10 9 11 9 12 9 34 10 11 10 35 10 36 11 37 11 38 12 13 13 14 13 15 14 16 14 39 15 17 15 40 16 18 16 41 17 18 17 42 19 20 19 43 19 44 20 21 20 22 21 24 21 45 22 25 22 46 23 24 23 25 24 47 25 48 27 28 27 29 27 30 29 31 30 32 31 33 31 51 32 33 32 52 33 53 -0.024683912 -2014.690131065205 25.04315 -27.45223 -2.40908 -21.80216 21.24369 -0.55847 -2.25751 1.59015 -0.66736 2.56143 6.51064