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:-2.7862,-4.4532,3.1674;5.7824,1.006,1.8996;5.0956,-.1178,-2.5778;-5.0397,1.0052,.5974;1.856,3.177,-1.558;3.2899,-.0401,.6126;-5.0311,.6567,-.7403;1.2049,1.5346,-.1079;3.4128,1.7283,-.8186;-4.5609,-.9922,-2.3639;-4.854,-.0703,-3.5043;-3.4391,-.4403,-3.2151;-4.6569,-.5402,-.9567;-4.2285,-1.5081,.0797;-5.0442,-1.8645,1.1501;-2.965,-2.0843,-.0277;-4.6085,-2.778,2.0965;-2.5099,-2.9844,.922;-3.3401,-3.324,1.9781;-4.3915,2.257,.7517;-2.9116,2.1321,.5252;-2.2754,2.7871,-.5186;-2.1478,1.2876,1.3287;-.1615,1.7933,.051;-.9157,2.6349,-.7631;-.7971,1.1205,1.0993;2.0912,2.2093,-.8635;5.393,.4564,-.334;3.9295,.677,-.1311;6.2728,.5875,.7307;5.9257,.0321,-1.5415;7.6207,.3244,.6168;7.2649,-.2564,-1.7025;8.1057,-.1033,-.6107;-4.7879,-2.0422,-2.508;-5.1775,.9356,-3.2735;-5.3275,-.5083,-4.3733;-2.9305,-1.1268,-3.8795;-2.8025,.3096,-2.7613;-6.0374,-1.4466,1.246;-2.315,-1.8197,-.852;-5.2533,-3.0555,2.9195;-1.5204,-3.4124,.8348;-4.8262,3.0036,.0784;-4.6106,2.5619,1.7769;-2.8487,3.4347,-1.1717;-2.6103,.7503,2.1484;-.4723,3.1609,-1.5928;-.2237,.4606,1.7403;1.5785,.7738,.4515;4.0511,2.2784,-1.3801;8.2754,.4498,1.4685;7.6387,-.5971,-2.6586;9.1593,-.322,-.7176; 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 3458.8431888836 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 5.538e-06 Time for diagonalization 0.408 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.386 sec Total time needed 0.804 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:-2.7862,-4.4532,3.1674;5.7824,1.006,1.8996;5.0956,-.1178,-2.5778;-5.0397,1.0052,.5974;1.856,3.177,-1.558;3.2899,-.0401,.6126;-5.0311,.6567,-.7403;1.2049,1.5346,-.1079;3.4128,1.7283,-.8186;-4.5609,-.9922,-2.3639;-4.854,-.0703,-3.5043;-3.4391,-.4403,-3.2151;-4.6569,-.5402,-.9567;-4.2285,-1.5081,.0797;-5.0442,-1.8645,1.1501;-2.965,-2.0843,-.0277;-4.6085,-2.778,2.0965;-2.5099,-2.9844,.922;-3.3401,-3.324,1.9781;-4.3915,2.257,.7517;-2.9116,2.1321,.5252;-2.2754,2.7871,-.5186;-2.1478,1.2876,1.3287;-.1615,1.7933,.051;-.9157,2.6349,-.7631;-.7971,1.1205,1.0993;2.0912,2.2093,-.8635;5.393,.4564,-.334;3.9295,.677,-.1311;6.2728,.5875,.7307;5.9257,.0321,-1.5415;7.6207,.3244,.6168;7.2649,-.2564,-1.7025;8.1057,-.1033,-.6107;-4.7879,-2.0422,-2.508;-5.1775,.9356,-3.2735;-5.3275,-.5083,-4.3733;-2.9305,-1.1268,-3.8795;-2.8025,.3096,-2.7613;-6.0374,-1.4466,1.246;-2.315,-1.8197,-.852;-5.2533,-3.0555,2.9195;-1.5204,-3.4124,.8348;-4.8262,3.0036,.0784;-4.6106,2.5619,1.7769;-2.8487,3.4347,-1.1717;-2.6103,.7503,2.1484;-.4723,3.1609,-1.5928;-.2237,.4606,1.7403;1.5785,.7738,.4515;4.0511,2.2784,-1.3801;8.2754,.4498,1.4685;7.6387,-.5971,-2.6586;9.1593,-.322,-.7176; 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:-2.7862,-4.4532,3.1674;5.7824,1.006,1.8996;5.0956,-.1178,-2.5778;-5.0397,1.0052,.5974;1.856,3.177,-1.558;3.2899,-.0401,.6126;-5.0311,.6567,-.7403;1.2049,1.5346,-.1079;3.4128,1.7283,-.8186;-4.5609,-.9922,-2.3639;-4.854,-.0703,-3.5043;-3.4391,-.4403,-3.2151;-4.6569,-.5402,-.9567;-4.2285,-1.5081,.0797;-5.0442,-1.8645,1.1501;-2.965,-2.0843,-.0277;-4.6085,-2.778,2.0965;-2.5099,-2.9844,.922;-3.3401,-3.324,1.9781;-4.3915,2.257,.7517;-2.9116,2.1321,.5252;-2.2754,2.7871,-.5186;-2.1478,1.2876,1.3287;-.1615,1.7933,.051;-.9157,2.6349,-.7631;-.7971,1.1205,1.0993;2.0912,2.2093,-.8635;5.393,.4564,-.334;3.9295,.677,-.1311;6.2728,.5875,.7307;5.9257,.0321,-1.5415;7.6207,.3244,.6168;7.2649,-.2564,-1.7025;8.1057,-.1033,-.6107;-4.7879,-2.0422,-2.508;-5.1775,.9356,-3.2735;-5.3275,-.5083,-4.3733;-2.9305,-1.1268,-3.8795;-2.8025,.3096,-2.7613;-6.0374,-1.4466,1.246;-2.315,-1.8197,-.852;-5.2533,-3.0555,2.9195;-1.5204,-3.4124,.8348;-4.8262,3.0036,.0784;-4.6106,2.5619,1.7769;-2.8487,3.4347,-1.1717;-2.6103,.7503,2.1484;-.4723,3.1609,-1.5928;-.2237,.4606,1.7403;1.5785,.7738,.4515;4.0511,2.2784,-1.3801;8.2754,.4498,1.4685;7.6387,-.5971,-2.6586;9.1593,-.322,-.7176; 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 3118 GEPOL Volume 3220.6805 GEPOL Surface-area 1787.7471 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -2014.66207753 3458.84318888 -5473.50526642 -9637.35459173 4163.84932532 -0.03976290 -4022.31680469 2007.65472716 2.00349032 124.999967628585 124.999967628585 249.999935257170 -167.129228971395 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 -2765.3022 -675.3015 -675.2584 -524.3573 -523.5628 -522.9441 -394.0800 -393.6306 -393.6141 -283.9242 -283.7462 -282.7411 -282.7167 -281.5603 -281.2042 -281.0863 -280.8971 -280.7404 -280.4138 -280.2984 -280.1359 -280.1276 -280.0714 -280.0688 -280.0535 -280.0492 -279.9987 -279.7976 -279.7882 -279.7683 -279.7599 -279.7146 -279.7081 -279.5829 -260.5758 -199.4082 -199.1773 -199.1685 -37.2463 -37.2061 -33.0273 -33.0194 -32.3436 -29.4157 -28.9327 -27.9362 -27.5942 -27.4831 -26.6649 -26.3314 -26.0046 -24.8355 -24.1252 -24.1103 -23.9315 -23.6662 -23.4990 -22.2773 -21.6500 -20.8925 -20.6291 -20.3541 -20.2023 -19.9641 -19.6583 -19.3790 -19.2930 -18.8691 -18.6933 -18.2517 -17.9304 -17.8104 -17.5702 -17.4215 -17.1527 -16.5739 -16.5597 -16.4474 -16.1430 -16.0776 -16.0187 -15.9898 -15.9097 -15.7797 -15.5448 -15.4639 -15.3957 -15.2204 -15.0516 -14.8862 -14.7580 -14.5204 -14.4404 -14.4095 -14.0795 -13.9303 -13.6960 -13.6547 -13.3617 -13.2239 -13.1493 -13.0219 -12.9230 -12.8348 -12.6746 -12.5778 -12.3929 -12.1770 -11.9194 -11.7942 -11.3807 -11.2384 -11.1369 -11.0633 -10.8331 -10.8109 -10.5642 -10.0447 -9.8193 -9.7314 -9.5034 -9.4476 -9.3194 -8.8624 -8.4595 0.5788 0.8711 1.2591 1.4171 1.5933 1.6608 2.1095 2.4905 2.9923 3.2784 3.4359 3.7867 3.8159 3.8758 4.0160 4.0582 4.3359 4.5963 4.6785 4.7609 4.8355 4.8617 4.9219 5.0388 5.0813 5.2128 5.3740 5.5021 5.6318 5.7113 5.7914 5.8267 5.9070 6.0510 6.1500 6.2392 6.3164 6.3687 6.4389 6.4680 6.6112 6.7083 6.8426 6.9425 7.0118 7.2958 7.3565 7.5340 7.5790 7.6135 7.6837 7.8727 7.9440 8.0850 8.1903 8.2333 8.3182 8.3321 8.4536 8.5546 8.6192 8.6665 8.7570 8.8619 8.8681 8.9486 9.0049 9.0999 9.1699 9.3251 9.3583 9.5598 9.6664 9.8202 9.8639 9.9728 9.9964 10.1216 10.2074 10.2883 10.4519 10.5060 10.6160 10.6991 10.7466 10.7781 11.0074 11.1377 11.2052 11.2739 11.3873 11.4407 11.4883 11.5983 11.6277 11.6368 11.7340 11.7931 11.8668 11.9858 12.0550 12.1405 12.2279 12.2637 12.3448 12.4010 12.4532 12.5342 12.7187 12.7422 12.9186 12.9781 13.0141 13.1391 13.2402 13.2823 13.3298 13.3898 13.4477 13.5111 13.5822 13.6733 13.6995 13.7846 13.9294 14.0207 14.0758 14.1269 14.2227 14.3343 14.3925 14.4696 14.4880 14.5700 14.7269 14.7808 14.7992 14.8938 14.9833 15.0787 15.3131 15.3809 15.4188 15.4810 15.5042 15.6417 15.6918 15.8204 15.9036 15.9797 16.0431 16.1633 16.3016 16.3389 16.3879 16.4748 16.7067 16.7930 16.8676 17.0130 17.1095 17.2106 17.3370 17.4896 17.5303 17.6018 17.6486 17.7937 17.8533 17.9809 18.1080 18.1513 18.3152 18.3472 18.4836 18.6155 18.7198 18.7889 18.9983 19.1991 19.3652 19.4119 19.5512 19.6859 19.7092 19.7981 19.9680 20.0883 20.1492 20.2751 20.3057 20.4728 20.6139 20.6391 20.7535 20.8938 21.0403 21.2169 21.2600 21.4445 21.4721 21.5418 21.5988 21.6736 21.6912 21.8083 21.8902 22.0074 22.1484 22.2824 22.4594 22.5751 22.6989 22.7777 22.9558 23.0193 23.0789 23.1719 23.2910 23.3761 23.4690 23.6031 23.7119 23.8693 23.9546 24.0407 24.0952 24.2865 24.3945 24.4305 24.6599 24.8927 25.0273 25.0838 25.1563 25.2644 25.3481 25.5177 25.6598 25.6906 25.7898 25.9252 26.0930 26.1363 26.2268 26.2934 26.5928 26.6543 26.6714 26.9280 27.0114 27.1407 27.2415 27.4296 27.5179 27.6042 27.9263 27.9675 28.0242 28.1631 28.3101 28.3647 28.4916 28.5634 28.6481 28.7539 28.8871 28.9855 29.0637 29.1327 29.1839 29.2538 29.4252 29.5213 29.6568 29.8108 29.8921 30.0637 30.1944 30.2994 30.4889 30.6441 30.6548 30.7446 30.8701 31.0140 31.0287 31.2521 31.3896 31.5384 31.6191 31.7717 31.8275 32.0353 32.1576 32.3778 32.4434 32.5470 32.6961 32.8008 32.8843 33.0807 33.2583 33.4672 33.5684 33.6356 33.8149 33.9215 34.0527 34.1115 34.3491 34.3732 34.5211 34.7426 34.8978 34.9181 35.1470 35.1895 35.3503 35.4970 35.6663 35.8077 35.8730 35.9997 36.0816 36.1592 36.2278 36.4345 36.5296 36.6511 36.8089 36.9274 36.9535 37.1152 37.1949 37.3529 37.4394 37.5007 37.7799 37.8127 37.8695 38.0616 38.0895 38.1985 38.3648 38.4655 38.6564 38.7072 38.8486 38.9669 39.1833 39.3348 39.4196 39.4678 39.6059 39.6511 39.7252 39.8901 39.9825 40.0790 40.1811 40.2090 40.4065 40.4169 40.6738 40.8207 40.9231 40.9780 41.1144 41.1732 41.2891 41.3907 41.4364 41.6427 41.6852 41.9570 42.1826 42.1982 42.3608 42.4503 42.5111 42.6268 43.0617 43.0658 43.2272 43.3796 43.4592 43.6243 43.7073 43.7744 43.9040 43.9513 44.1549 44.1715 44.3674 44.5603 44.6124 44.8585 45.0809 45.1274 45.1935 45.2389 45.3084 45.4289 45.6665 45.7372 45.7764 45.9780 46.1312 46.1619 46.4688 46.7017 46.7495 46.7907 46.9227 47.0589 47.2532 47.3803 47.6000 47.6597 47.7852 47.8081 47.9969 48.3264 48.3920 48.5220 48.6381 48.8040 48.9177 49.0982 49.1848 49.2983 49.3461 49.4031 49.5626 49.6479 50.0530 50.1612 50.3551 50.4967 50.7189 50.8253 50.8915 51.1180 51.3691 51.4884 51.5608 51.6888 51.7822 51.9601 52.1391 52.4362 52.5104 52.5863 52.8227 52.9916 53.0646 53.2494 53.6561 53.6967 53.9265 54.1839 54.3057 54.5077 54.6258 54.8470 55.1967 55.4332 55.6942 55.8662 55.9881 56.0684 56.3711 56.4836 56.5526 56.8037 56.9178 57.2243 57.3638 57.4217 57.5429 57.5989 57.6747 57.9269 58.1694 58.2791 58.3133 58.5677 58.7090 58.8779 58.9831 59.1023 59.2974 59.4962 59.5999 59.7068 59.9241 60.1934 60.3214 60.4449 60.6416 60.8872 61.1287 61.3904 61.5034 61.5938 61.6735 61.8951 62.1306 62.5737 62.7109 62.8956 62.9403 62.9751 63.2760 63.4967 63.6952 63.8279 64.0301 64.1763 64.2680 64.3921 64.5138 64.7529 64.8110 64.8317 65.0017 65.3964 65.5598 65.6211 65.9155 65.9757 66.1483 66.3276 66.4019 66.7001 66.7219 66.9505 67.1409 67.1870 67.2290 67.3325 67.4815 67.7421 67.9674 68.1371 68.2316 68.4021 68.5456 68.6948 69.1742 69.4579 69.7927 70.3915 70.4993 70.6592 70.7459 70.9594 71.1888 71.4581 71.5574 71.8826 71.9558 72.2226 72.6721 72.9296 73.0196 73.4714 73.9074 74.0440 74.3169 74.5245 74.6236 74.7599 75.1067 75.2154 75.2909 75.4964 75.9872 76.0427 76.1146 76.1636 76.4012 76.5187 76.7593 76.9869 77.0942 77.3001 77.3370 77.5531 77.5687 77.7253 77.8363 78.0052 78.1652 78.2873 78.4824 78.6382 78.7781 78.9706 79.0788 79.1936 79.2048 79.4225 79.4612 79.5985 79.6457 79.7596 79.8587 79.9504 80.0235 80.1282 80.1545 80.3331 80.3521 80.3960 80.5514 80.6846 80.8546 80.9920 81.2219 81.2369 81.2815 81.4430 81.5237 81.5587 81.7516 81.9052 82.1432 82.2978 82.3388 82.4308 82.4788 82.6746 82.7898 82.8455 82.9175 83.0495 83.1285 83.1602 83.2497 83.2944 83.4291 83.6276 83.6924 83.8256 84.0210 84.1205 84.2105 84.4228 84.4912 84.6197 84.7290 84.8200 84.9609 85.1218 85.1623 85.2426 85.3567 85.4212 85.6359 85.6876 85.8252 85.9131 86.0558 86.0896 86.1905 86.3661 86.4833 86.5319 86.6062 86.7686 86.9171 86.9931 87.0760 87.2744 87.2992 87.4584 87.5462 87.6544 87.7421 87.9703 88.0403 88.1868 88.2683 88.3601 88.3975 88.5561 88.6164 88.8181 88.9398 89.0371 89.1450 89.2204 89.2801 89.4315 89.4779 89.6066 89.7993 89.9376 89.9877 90.0451 90.3266 90.4412 90.5554 90.6093 90.7376 90.7871 90.9854 91.0344 91.1302 91.3836 91.4443 91.5965 91.7380 91.8239 91.9904 92.1275 92.2496 92.4106 92.4912 92.6391 92.7311 92.7932 92.8724 92.9429 93.0689 93.3130 93.4230 93.4666 93.6469 93.6900 93.7709 93.8724 93.9736 94.0194 94.1517 94.2536 94.4210 94.5296 94.5951 94.6495 94.7629 94.8447 94.8965 95.0144 95.1552 95.4646 95.5414 95.6069 95.6255 95.8694 95.9091 96.1554 96.1624 96.3125 96.3815 96.6061 96.8214 96.9068 96.9939 97.0436 97.1863 97.2368 97.4442 97.6845 97.8839 97.9899 98.0071 98.0583 98.2057 98.3111 98.4275 98.5910 98.6819 98.8565 99.0840 99.1366 99.3377 99.4411 99.5693 99.6265 99.7431 99.8130 99.9524 100.1362 100.2047 100.3795 100.5602 100.6505 100.7561 100.8910 101.0745 101.3483 101.5196 101.6768 101.6900 101.7523 101.9117 102.1858 102.4538 102.4650 102.5723 102.7264 102.7565 102.8901 103.1866 103.3641 103.5160 103.6182 103.9008 104.0209 104.0614 104.2787 104.7318 104.8324 104.9633 105.0546 105.1270 105.2834 105.3574 105.4451 105.5365 105.6565 105.7569 105.8390 105.9686 106.0371 106.0881 106.2519 106.2979 106.4777 106.4912 106.8020 106.9213 107.0458 107.1389 107.1664 107.4393 107.5680 107.6556 107.6967 108.0806 108.1365 108.3117 108.4507 108.5827 108.7158 108.8229 109.0257 109.0462 109.5769 109.6824 109.8007 109.8856 110.0669 110.2656 110.3065 110.3775 110.5918 110.7787 110.8317 110.8545 111.0880 111.1922 111.4038 111.4485 111.6801 111.7706 111.7986 111.9758 112.2124 112.6638 112.6701 112.8886 113.1649 113.2848 113.4149 113.5766 113.7881 113.9301 113.9862 114.1448 114.2502 114.4206 114.5388 114.6948 114.9331 115.0591 115.2322 115.3577 115.3895 115.7273 116.1460 116.2869 116.3542 116.4615 116.5674 116.6545 116.7615 116.9342 116.9896 117.1199 117.3152 117.4073 117.5530 117.5912 117.6658 117.7558 117.8519 118.0216 118.1100 118.2417 118.3319 118.4095 118.5611 118.7600 118.7981 118.8689 119.0085 119.1925 119.4031 119.5131 119.5413 119.6225 119.7128 119.8214 119.9439 120.1491 120.2322 120.4631 120.7112 120.8679 121.0808 121.2803 121.5843 121.6699 121.9315 122.1169 122.1507 122.3133 122.4252 122.5777 122.7628 122.9282 123.0946 123.3720 123.5767 123.8241 124.0102 124.2656 124.5842 124.7599 125.2150 125.3805 125.6042 125.8114 126.0705 126.1200 126.6454 127.1322 127.2079 127.2818 127.7524 127.9357 128.0543 128.1915 128.4938 128.6060 128.8491 129.0236 129.2027 129.3829 129.4987 129.7094 129.9261 130.0631 130.3801 130.4495 130.6662 130.7055 130.9315 131.0073 131.1835 131.2652 131.5269 131.6381 131.7716 131.8963 131.9362 132.1677 132.3299 132.5726 132.7188 132.9176 133.0983 133.2188 133.5638 133.7193 133.9684 134.1437 134.4686 134.7014 134.7563 135.0742 135.1159 135.3003 135.6599 135.6730 135.8304 136.1728 136.2918 136.8573 137.7416 137.9595 138.2873 138.4307 138.6528 138.8492 139.0270 139.0631 139.2269 139.5587 139.7232 140.1316 140.2672 140.3994 140.5695 140.7383 140.8928 141.0244 141.3157 141.8023 142.2878 142.8007 143.2419 143.4276 143.4868 143.7929 144.1252 144.4081 144.5272 144.6174 144.8588 144.8886 145.0742 145.3592 145.4292 145.6740 146.0271 146.4090 146.6265 146.8596 147.0937 147.3572 147.4442 147.7793 148.0673 148.1576 148.4507 148.6829 148.7287 148.9398 149.2109 149.5050 149.6342 149.8431 149.9288 150.1268 150.4657 150.6813 150.7242 151.0622 151.1495 151.4527 151.6255 151.8964 152.0070 152.3174 152.4361 152.5926 152.7447 153.4182 153.5486 153.9368 154.2351 154.3056 155.1593 155.2487 155.4079 156.0178 156.4418 156.7071 157.3346 157.5590 157.5655 157.6882 157.9769 158.2708 158.4708 158.9252 159.2918 159.3758 159.6312 160.5364 160.5859 161.0119 161.3522 162.1653 162.2679 162.3598 163.3333 163.6903 164.2932 165.3835 165.8998 166.5279 166.7584 167.4690 169.0034 169.7491 170.0342 171.1802 171.2556 171.4487 172.9475 173.9399 175.8590 176.1067 176.7182 177.0453 177.4747 177.6054 178.1814 178.7579 180.4919 181.2310 184.1605 185.7396 186.9437 187.7416 187.8322 187.9631 188.1240 189.0951 189.1191 189.3159 189.4178 189.8432 192.3028 192.3217 192.6667 194.7578 195.5222 195.5938 196.2422 196.4035 197.0750 197.9663 199.1765 200.7428 201.3041 203.4817 205.0525 205.5349 209.9466 212.5565 215.6692 221.6277 222.9760 223.5082 227.3050 229.4877 229.5907 230.1372 235.1842 235.3717 240.6770 241.1824 247.2985 247.3973 248.1871 248.6726 294.9292 297.4857 312.6102 611.5601 616.2472 622.3614 626.5047 629.4666 631.1890 632.0844 632.4410 633.8830 633.9495 634.6934 634.8976 635.2858 636.1113 636.4943 637.9055 638.5853 639.7527 642.0427 643.3269 646.8290 647.8672 654.3075 655.5770 657.9598 712.5770 885.1331 898.8646 905.6219 1197.2494 1198.6800 1207.6287 1562.1863 1563.7311 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 -0.093418 -0.202691 -0.206410 -0.254879 -0.490466 -0.445127 -0.164739 -0.178636 -0.154366 -0.068436 -0.156104 -0.171439 0.218855 0.030478 -0.185955 -0.236583 -0.158929 -0.159490 0.117605 0.101924 -0.015921 -0.179912 -0.203127 0.202059 -0.202284 -0.199398 0.416214 -0.131602 0.393817 0.304686 0.314846 -0.247013 -0.246501 -0.064298 0.110235 0.082665 0.098976 0.098777 0.095871 0.142896 0.157912 0.143195 0.143011 0.094579 0.111625 0.140191 0.139020 0.152301 0.138078 0.199958 0.196146 0.152818 0.152454 0.166531 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 17.0934 9.2027 9.2064 8.2549 8.4905 8.4451 7.1647 7.1786 7.1544 6.0684 6.1561 6.1714 5.7811 5.9695 6.1860 6.2366 6.1589 6.1595 5.8824 5.8981 6.0159 6.1799 6.2031 5.7979 6.2023 6.1994 5.5838 6.1316 5.6062 5.6953 5.6852 6.2470 6.2465 6.0643 0.8898 0.9173 0.9010 0.9012 0.9041 0.8571 0.8421 0.8568 0.8570 0.9054 0.8884 0.8598 0.8610 0.8477 0.8619 0.8000 0.8039 0.8472 0.8475 0.8335 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 -0.0934 -0.2027 -0.2064 -0.2549 -0.4905 -0.4451 -0.1647 -0.1786 -0.1544 -0.0684 -0.1561 -0.1714 0.2189 0.0305 -0.1860 -0.2366 -0.1589 -0.1595 0.1176 0.1019 -0.0159 -0.1799 -0.2031 0.2021 -0.2023 -0.1994 0.4162 -0.1316 0.3938 0.3047 0.3148 -0.2470 -0.2465 -0.0643 0.1102 0.0827 0.0990 0.0988 0.0959 0.1429 0.1579 0.1432 0.1430 0.0946 0.1116 0.1402 0.1390 0.1523 0.1381 0.2000 0.1961 0.1528 0.1525 0.1665 1.2119 1.0965 1.0879 1.8990 2.0218 2.0695 2.8786 3.2450 3.2063 3.7596 3.9268 3.9150 3.7539 3.5223 3.9835 3.9751 3.9933 4.0111 3.8261 3.8611 3.5796 3.9511 3.9700 3.7732 3.9517 3.9427 4.3206 3.5512 4.0883 3.9585 3.9386 3.9635 3.9638 3.8079 1.0058 1.0401 1.0160 1.0174 1.0125 1.0148 0.9927 1.0064 1.0074 1.0134 0.9953 1.0050 1.0073 1.0287 1.0094 1.0411 1.0055 1.0007 1.0008 0.9848 1.2119 1.0965 1.0879 1.8990 2.0218 2.0695 2.8786 3.2450 3.2063 3.7596 3.9268 3.9150 3.7539 3.5223 3.9835 3.9751 3.9933 4.0111 3.8261 3.8611 3.5796 3.9511 3.9700 3.7732 3.9517 3.9427 4.3206 3.5512 4.0883 3.9585 3.9386 3.9635 3.9638 3.8079 1.0058 1.0401 1.0160 1.0174 1.0125 1.0148 0.9927 1.0064 1.0074 1.0134 0.9953 1.0050 1.0073 1.0287 1.0094 1.0411 1.0055 1.0007 1.0008 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 1.0023 1.0535 1.0429 0.8444 0.9365 1.9110 1.8880 1.9056 1.0168 1.2496 0.9193 1.0517 1.2046 0.9347 0.9442 0.8931 0.9438 1.0111 0.9540 0.9983 1.0122 1.0055 1.0056 0.8822 1.3129 1.3218 1.4742 0.9930 1.4740 0.9931 1.3709 0.9813 1.3771 0.9818 0.9285 1.0158 0.9855 1.3633 1.3207 1.4630 0.9992 1.4993 1.0021 1.3837 1.3232 0.9641 0.9927 0.8953 1.3268 1.3321 1.4651 1.4594 1.3785 0.9816 1.3843 0.9822 0.9662 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 -0.028464844 -2014.690542377643 -25.95224 28.56671 2.61446 8.78372 -9.43159 -0.64786 -15.21982 14.47227 -0.74755 2.79535 7.10521