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:5.6787,4.4304,1.7962;-5.048,2.149,-2.052;-6.825,-.6738,1.2157;3.9084,-2.9927,-.4972;-2.4277,-.4652,2.4392;-4.1103,-.5166,-1.3392;4.0905,-1.7755,.0832;-2.0909,-1.2384,.3146;-3.975,.0062,.8744;5.316,-1.3209,-1.9714;4.3744,-1.5053,-3.1268;5.3087,-.3405,-3.1025;4.7648,-.9671,-.6364;4.9827,.3702,-.0484;4.0537,.9216,.8359;6.1293,1.1026,-.3502;4.261,2.1662,1.4042;6.3536,2.3466,.2182;5.4143,2.8702,1.0916;3.0169,-3.7714,.2916;1.6485,-3.161,.3447;.9004,-3.0003,-.8195;1.1182,-2.6771,1.5309;-.8497,-1.875,.4088;-.3259,-2.3679,-.7908;-.1192,-2.0471,1.5824;-2.7669,-.5872,1.2793;-5.8818,.727,-.3974;-4.5757,.0079,-.3465;-6.077,1.77,-1.2935;-6.9723,.3544,.3754;-7.2778,2.4369,-1.4073;-8.1952,.9861,.2935;-8.3344,2.0337,-.6039;6.153,-2.0122,-1.9382;3.3232,-1.3067,-2.9577;4.5707,-2.3225,-3.809;6.1596,-.3429,-3.7715;4.8823,.6398,-2.928;3.1472,.381,1.0748;6.8699,.7017,-1.0299;3.525,2.5832,2.0785;7.2534,2.8971,-.0214;3.0007,-4.7456,-.2006;3.4196,-3.9119,1.2993;1.2789,-3.3687,-1.7661;1.6814,-2.7852,2.4504;-.8864,-2.247,-1.7107;-.4854,-1.6922,2.5316;-2.511,-1.2273,-.61;-4.4243,.5233,1.621;-7.3835,3.2541,-2.108;-9.0195,.6617,.9141;-9.2846,2.5442,-.6809; 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 3338.6335810664 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 1 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 6.218e-06 Time for diagonalization 0.823 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.573 sec Total time needed 1.412 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:5.6787,4.4304,1.7962;-5.048,2.149,-2.052;-6.825,-.6738,1.2157;3.9084,-2.9927,-.4972;-2.4277,-.4652,2.4392;-4.1103,-.5166,-1.3392;4.0905,-1.7755,.0832;-2.0909,-1.2384,.3146;-3.975,.0062,.8744;5.316,-1.3209,-1.9714;4.3744,-1.5053,-3.1268;5.3087,-.3405,-3.1025;4.7648,-.9671,-.6364;4.9827,.3702,-.0484;4.0537,.9216,.8359;6.1293,1.1026,-.3502;4.2609,2.1662,1.4042;6.3536,2.3466,.2182;5.4143,2.8702,1.0916;3.0169,-3.7714,.2916;1.6485,-3.161,.3447;.9004,-3.0003,-.8195;1.1182,-2.6771,1.5309;-.8497,-1.875,.4088;-.3259,-2.3679,-.7908;-.1192,-2.0471,1.5824;-2.7669,-.5872,1.2793;-5.8818,.727,-.3974;-4.5757,.0079,-.3465;-6.077,1.77,-1.2935;-6.9723,.3544,.3754;-7.2778,2.4369,-1.4073;-8.1952,.9861,.2935;-8.3344,2.0337,-.6039;6.153,-2.0122,-1.9382;3.3232,-1.3067,-2.9577;4.5707,-2.3225,-3.809;6.1596,-.3429,-3.7715;4.8823,.6398,-2.928;3.1472,.381,1.0748;6.8699,.7017,-1.0299;3.525,2.5832,2.0785;7.2534,2.8971,-.0214;3.0007,-4.7456,-.2006;3.4196,-3.9119,1.2993;1.2789,-3.3687,-1.7661;1.6814,-2.7852,2.4504;-.8864,-2.247,-1.7107;-.4854,-1.6922,2.5316;-2.511,-1.2273,-.61;-4.4243,.5233,1.621;-7.3835,3.2541,-2.108;-9.0195,.6617,.9141;-9.2846,2.5442,-.6809; 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:5.6787,4.4304,1.7962;-5.048,2.149,-2.052;-6.825,-.6738,1.2157;3.9084,-2.9927,-.4972;-2.4277,-.4652,2.4392;-4.1103,-.5166,-1.3392;4.0905,-1.7755,.0832;-2.0909,-1.2384,.3146;-3.975,.0062,.8744;5.316,-1.3209,-1.9714;4.3744,-1.5053,-3.1268;5.3087,-.3405,-3.1025;4.7648,-.9671,-.6364;4.9827,.3702,-.0484;4.0537,.9216,.8359;6.1293,1.1026,-.3502;4.261,2.1662,1.4042;6.3536,2.3466,.2182;5.4143,2.8702,1.0916;3.0169,-3.7714,.2916;1.6485,-3.161,.3447;.9004,-3.0003,-.8195;1.1182,-2.6771,1.5309;-.8497,-1.875,.4088;-.3259,-2.3679,-.7908;-.1192,-2.0471,1.5824;-2.7669,-.5872,1.2793;-5.8818,.727,-.3974;-4.5757,.0079,-.3465;-6.077,1.77,-1.2935;-6.9723,.3544,.3754;-7.2778,2.4369,-1.4073;-8.1952,.9861,.2935;-8.3344,2.0337,-.6039;6.153,-2.0122,-1.9382;3.3232,-1.3067,-2.9577;4.5707,-2.3225,-3.809;6.1596,-.3429,-3.7715;4.8823,.6398,-2.928;3.1472,.381,1.0748;6.8699,.7017,-1.0299;3.525,2.5832,2.0785;7.2534,2.8971,-.0214;3.0007,-4.7456,-.2006;3.4196,-3.9119,1.2993;1.2789,-3.3687,-1.7661;1.6814,-2.7852,2.4504;-.8864,-2.247,-1.7107;-.4854,-1.6922,2.5316;-2.511,-1.2273,-.61;-4.4243,.5233,1.621;-7.3835,3.2541,-2.108;-9.0195,.6617,.9141;-9.2846,2.5442,-.6809; 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 3104 GEPOL Volume 3218.9821 GEPOL Surface-area 1785.1271 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -2014.66619147 3338.63358107 -5353.29977254 -9397.26455300 4043.96478046 -0.04016811 -4022.32619541 2007.66000394 2.00348973 125.000145582441 125.000145582441 250.000291164881 -167.133385323374 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 -2765.2737 -675.3036 -675.2478 -524.6187 -523.5339 -522.9300 -394.0533 -393.7279 -393.6229 -283.9087 -283.7312 -282.7485 -282.7267 -281.5069 -281.2104 -280.9245 -280.9198 -280.7438 -280.4238 -280.2359 -280.1338 -280.1229 -280.0162 -280.0010 -279.9850 -279.9817 -279.9525 -279.8075 -279.7909 -279.7750 -279.7522 -279.6920 -279.6084 -279.5900 -260.5466 -199.3787 -199.1483 -199.1396 -37.2543 -37.2109 -33.3553 -32.9971 -32.3214 -29.4074 -28.9128 -27.9204 -27.5141 -27.4787 -26.6671 -26.4147 -25.9862 -24.8390 -24.1613 -24.1103 -23.8685 -23.6637 -23.3908 -22.2105 -21.5666 -20.8434 -20.6353 -20.4077 -20.2711 -19.8553 -19.6294 -19.4197 -19.2607 -18.8665 -18.7083 -18.2322 -18.0522 -17.8144 -17.4816 -17.2253 -17.0399 -16.8821 -16.5591 -16.4568 -16.2171 -16.0820 -16.0702 -15.9721 -15.8868 -15.7783 -15.5103 -15.3247 -15.2769 -15.2209 -15.0375 -14.7994 -14.7053 -14.4519 -14.3772 -14.3541 -14.1313 -14.0786 -13.7973 -13.6857 -13.4583 -13.3486 -13.2306 -13.0013 -12.9302 -12.8842 -12.5612 -12.4244 -12.3878 -12.2249 -11.9242 -11.8457 -11.3967 -11.2111 -11.0866 -11.0285 -10.8095 -10.5907 -10.5421 -10.0290 -9.9117 -9.8288 -9.6084 -9.5002 -9.4459 -8.5357 -8.4159 0.4693 0.6891 1.3271 1.4697 1.5934 1.6336 2.2099 2.8094 3.0867 3.3122 3.5120 3.8280 3.8997 3.9927 4.1312 4.1863 4.2442 4.4178 4.6920 4.7284 4.8265 4.8633 4.9987 5.0395 5.1645 5.3408 5.3923 5.4260 5.5361 5.6741 5.7608 5.8576 5.9418 6.1246 6.1641 6.2552 6.2939 6.3221 6.4943 6.5251 6.6263 6.7082 6.8599 7.0266 7.1206 7.2238 7.3307 7.5420 7.5874 7.6374 7.7242 7.9333 7.9867 8.0791 8.1895 8.2568 8.3229 8.3291 8.4013 8.5050 8.5583 8.6806 8.7703 8.8240 8.8855 8.9899 9.0388 9.0805 9.2716 9.3811 9.4419 9.4861 9.6856 9.7752 9.8093 9.9170 10.0615 10.1201 10.1769 10.1961 10.2403 10.3644 10.5254 10.7317 10.8457 10.8922 10.9610 11.0179 11.1696 11.2217 11.3061 11.3498 11.3960 11.4885 11.5559 11.6996 11.7073 11.8206 11.8597 11.8934 12.0175 12.0596 12.0937 12.1551 12.2541 12.3239 12.3582 12.4209 12.4708 12.5456 12.6384 12.7379 12.8337 12.9408 13.0936 13.1903 13.2810 13.3026 13.3378 13.4227 13.5141 13.6333 13.6715 13.7563 13.8464 13.8574 13.9555 14.0649 14.1162 14.2022 14.3182 14.4189 14.4792 14.5688 14.6684 14.7334 14.8076 15.0062 15.0947 15.1774 15.1865 15.3103 15.3584 15.3772 15.4747 15.6213 15.6856 15.7486 15.8141 15.8609 16.0928 16.1345 16.2769 16.3184 16.3878 16.4387 16.5806 16.6447 16.7675 16.8332 17.0434 17.0871 17.1799 17.2692 17.3023 17.4719 17.6411 17.6856 17.7691 17.9312 17.9446 18.0155 18.0983 18.3532 18.3818 18.5833 18.5941 18.6711 18.8076 19.0031 19.2133 19.2991 19.4127 19.5304 19.6960 19.8281 19.9330 19.9950 20.0150 20.1355 20.2202 20.3016 20.5650 20.6197 20.7211 20.8604 20.8814 20.9945 21.0491 21.2191 21.3254 21.3395 21.5337 21.6291 21.7132 21.7153 21.8569 22.0310 22.1547 22.2918 22.3670 22.4073 22.4489 22.5335 22.7030 22.8960 23.0020 23.0512 23.1347 23.2186 23.3008 23.4867 23.5905 23.7694 23.9690 23.9948 24.0981 24.2612 24.2838 24.5630 24.7297 24.7598 24.8482 25.0646 25.1327 25.1933 25.2730 25.3665 25.6290 25.6903 25.7832 25.8236 25.9846 26.0595 26.2702 26.4049 26.5596 26.6050 26.7088 26.8022 26.9717 27.0522 27.1555 27.2826 27.4401 27.6863 27.7207 27.8657 27.9411 28.0340 28.0909 28.3352 28.4331 28.4769 28.5702 28.6746 28.8094 28.9895 29.0163 29.0522 29.0910 29.2344 29.2591 29.3260 29.4294 29.6019 29.7150 29.7418 29.9764 30.1001 30.2510 30.2602 30.4395 30.6164 30.7411 30.8614 30.9185 31.1100 31.2131 31.2698 31.4525 31.6418 31.7281 31.8332 31.9374 32.0953 32.1061 32.2892 32.4809 32.5455 32.7113 32.7797 33.0726 33.3244 33.4106 33.6472 33.7463 33.7789 33.9445 34.0647 34.2675 34.4259 34.4717 34.5943 34.7884 34.9759 35.1484 35.2158 35.3091 35.3512 35.4013 35.4980 35.5725 35.6447 35.7530 36.0238 36.0617 36.1937 36.3428 36.4466 36.6260 36.7378 36.8413 36.9052 36.9752 37.2106 37.2681 37.4435 37.5339 37.6319 37.6900 37.8271 37.9542 38.0842 38.2177 38.3062 38.3352 38.5900 38.6856 38.8143 38.9032 38.9745 39.0836 39.3798 39.4281 39.5434 39.6994 39.7915 39.8380 39.9488 40.0099 40.2046 40.2768 40.4053 40.5448 40.5921 40.7809 40.8665 41.1052 41.2212 41.2920 41.3477 41.4659 41.6426 41.7695 41.8007 41.8646 41.9516 42.1000 42.3485 42.4652 42.5776 42.6678 42.7007 42.8146 43.0933 43.1001 43.3888 43.4401 43.4867 43.5726 43.8926 43.9555 44.0911 44.1557 44.4521 44.4704 44.5755 44.7272 44.8175 44.9084 45.0064 45.0827 45.2382 45.4153 45.5175 45.6347 45.8361 46.0588 46.2069 46.3527 46.3984 46.6014 46.6963 46.8248 46.8789 46.9477 47.0805 47.2958 47.3379 47.6166 47.8556 47.9361 48.1394 48.3079 48.3777 48.5827 48.6253 48.7629 48.7921 48.8943 49.1403 49.1698 49.2009 49.2952 49.3678 49.5330 49.8119 50.2003 50.2920 50.5445 50.6237 50.7256 50.7478 50.9761 51.1677 51.3235 51.3732 51.6292 51.6912 51.8840 52.0502 52.1272 52.3218 52.6028 52.8963 52.9888 53.2534 53.5127 53.7298 53.8147 53.9149 54.4317 54.4561 54.6313 54.9107 54.9630 55.4245 55.7060 55.8069 55.9555 56.0572 56.2297 56.2936 56.7157 56.7613 56.8896 57.0825 57.1865 57.2983 57.3655 57.6666 57.7425 57.9116 58.0438 58.2125 58.2673 58.3745 58.4818 58.6405 58.8094 58.9353 59.0505 59.4907 59.5949 59.7591 59.9557 60.0381 60.1287 60.3370 60.5278 60.8346 61.0585 61.3936 61.4410 61.6008 61.7263 61.9413 62.0225 62.6459 62.8938 62.9058 63.0511 63.3463 63.4571 63.6618 63.7685 63.9217 64.1701 64.2325 64.2761 64.2968 64.4752 64.6270 64.8233 64.9241 65.1180 65.1559 65.4758 65.6978 65.8245 65.9573 66.0256 66.1994 66.3481 66.4814 66.6928 66.8222 67.0217 67.1328 67.2207 67.3011 67.4189 67.8536 68.0278 68.1431 68.2320 68.6624 68.7876 69.0231 69.1552 69.6120 69.8607 70.1906 70.2712 70.7031 70.7962 71.1076 71.1451 71.6243 71.7111 71.9453 72.0131 72.2683 72.7636 72.9382 73.3609 73.4282 73.6834 73.8978 74.0349 74.5437 74.7176 74.8746 74.9157 75.1095 75.2409 75.6116 75.7304 76.0169 76.0432 76.2387 76.4684 76.5322 76.6935 76.8684 77.1938 77.2628 77.2766 77.5063 77.5923 77.6782 77.7379 77.8079 78.0744 78.2480 78.3787 78.5627 78.6057 78.8449 79.0211 79.0892 79.1993 79.2935 79.4523 79.6167 79.6473 79.6952 79.7906 79.8672 79.9713 80.0494 80.1218 80.1750 80.3197 80.4354 80.5272 80.5664 80.7032 80.7985 81.0006 81.0906 81.2525 81.2646 81.4612 81.6460 81.8071 81.8995 81.9707 82.0682 82.3162 82.4149 82.4755 82.6743 82.6990 82.7519 82.8807 82.9490 83.0120 83.0775 83.1687 83.2579 83.4367 83.4936 83.6876 83.7377 83.9039 84.0036 84.0912 84.3360 84.5301 84.6694 84.7322 84.8496 84.8928 85.0801 85.1326 85.2267 85.3202 85.3556 85.5326 85.6248 85.7004 85.8221 85.9653 85.9869 86.0274 86.2374 86.3451 86.4542 86.5269 86.6480 86.8013 86.9287 87.0840 87.1679 87.2672 87.3246 87.4398 87.5997 87.7019 87.7993 87.8346 87.9549 88.0391 88.3265 88.4081 88.5246 88.5882 88.6833 88.7786 88.8676 89.0157 89.0782 89.2000 89.2335 89.3922 89.4797 89.5401 89.6657 89.8126 89.8740 90.0640 90.1980 90.2905 90.4223 90.5651 90.8059 90.8321 90.9618 91.0526 91.1529 91.2431 91.3042 91.4221 91.6161 91.6673 91.8065 91.9098 92.1306 92.2656 92.4291 92.5106 92.5816 92.8724 93.0746 93.2151 93.2506 93.3153 93.3986 93.5078 93.6177 93.7144 93.7959 93.8803 94.1063 94.1746 94.2513 94.3956 94.4633 94.6623 94.7087 94.8348 94.8891 94.9800 95.0162 95.2425 95.2918 95.3638 95.5673 95.6992 95.9048 96.0591 96.1453 96.2278 96.4030 96.5634 96.6131 96.7335 96.8462 96.8739 97.0219 97.0942 97.1461 97.2683 97.5201 97.6638 97.6895 97.8604 97.9897 98.2230 98.2570 98.3359 98.4403 98.7247 98.8847 99.0058 99.1856 99.2619 99.3418 99.4063 99.6627 99.8144 99.9529 100.0890 100.1277 100.2324 100.3386 100.4797 100.6538 100.7645 100.9242 101.0461 101.3106 101.5238 101.6704 101.7067 101.8262 102.1013 102.2253 102.3671 102.5350 102.6718 102.7602 102.8192 102.9449 103.1939 103.3209 103.4119 103.6495 103.7805 103.9585 103.9874 104.1216 104.4071 104.5785 104.9790 105.0819 105.1443 105.3605 105.3840 105.4666 105.5263 105.6815 105.7639 105.8187 105.9234 106.0818 106.1367 106.1712 106.2763 106.4267 106.5394 106.6385 106.7907 106.8462 107.0257 107.3525 107.4506 107.5383 107.6181 107.7464 108.0589 108.0947 108.3928 108.4466 108.6050 108.6269 108.8511 109.1040 109.2135 109.4315 109.5538 109.6374 109.7670 109.9573 110.0961 110.2452 110.3634 110.4327 110.6490 110.8832 110.9260 111.0569 111.2362 111.3940 111.5503 111.7013 111.8081 111.9757 112.2606 112.4676 112.6226 112.7752 112.9028 112.9373 113.1836 113.3111 113.4443 113.5922 113.7702 113.8660 113.9212 114.0714 114.2869 114.3438 114.5880 114.7853 114.8719 115.0310 115.0764 115.4231 115.5946 116.1051 116.2689 116.3160 116.3620 116.4743 116.7029 116.9978 117.1112 117.2382 117.2864 117.3761 117.3807 117.4819 117.5555 117.6744 117.7632 117.8024 118.0168 118.0830 118.2243 118.4254 118.5401 118.6047 118.6407 118.8371 118.8923 119.0815 119.1336 119.1531 119.2486 119.5710 119.6961 119.7194 119.8134 120.0256 120.1206 120.2454 120.3446 120.4644 120.6999 120.9888 121.0843 121.2498 121.6405 121.7371 121.9243 122.1271 122.3418 122.4495 122.6275 122.8118 123.0584 123.1065 123.2716 123.5251 123.7242 124.0290 124.0723 124.2316 125.0051 125.2521 125.4586 125.7234 125.8819 126.0900 126.2476 126.7476 126.9665 127.2568 127.3806 127.6236 127.9503 128.0687 128.3652 128.5223 128.7714 128.9014 129.1164 129.1948 129.5169 129.7061 129.7330 129.8680 130.0829 130.2737 130.5327 130.6388 130.6989 130.8860 131.1445 131.2248 131.4857 131.7059 131.7905 131.8960 131.9660 132.1625 132.2599 132.2940 132.5876 132.7316 132.8365 133.0061 133.1413 133.3521 133.4902 133.9289 134.0256 134.2271 134.7272 134.8077 135.0622 135.1640 135.3588 135.5399 135.6028 136.1848 136.5428 136.7421 137.0477 137.4145 137.7200 138.3625 138.4380 138.5352 138.6099 138.7909 138.9372 139.1472 139.2601 139.6538 139.7636 140.0970 140.1863 140.3036 140.4825 140.7716 141.0832 141.1640 141.7434 141.9426 142.1994 142.7899 143.2536 143.6425 143.7325 144.0296 144.4032 144.4698 144.6992 144.8017 144.8240 145.1612 145.4203 145.5945 145.7422 146.0641 146.2389 146.4754 146.8016 146.8673 146.9929 147.2717 147.5741 147.8942 148.1540 148.5265 148.6317 148.8083 148.9833 149.1611 149.4743 149.6542 149.7483 149.9683 150.2922 150.4042 150.6800 150.7185 150.8559 150.9046 151.1526 151.5075 151.7496 152.2504 152.3813 152.6147 152.7060 152.9808 153.1749 153.6706 153.7868 154.1415 154.2199 154.7119 155.0712 155.7235 156.5232 156.7615 157.0141 157.2506 157.5547 157.8146 157.8488 157.9213 158.0912 158.8110 158.9574 159.1793 159.3637 159.5991 160.3859 160.5897 160.7137 161.0696 162.1550 162.3368 162.3752 162.5793 164.0180 164.3866 165.2299 165.9396 166.2329 166.6689 166.8141 168.2470 169.8896 170.0197 171.2413 171.2964 171.7924 173.0444 174.3160 175.8559 176.2238 176.4723 177.1131 177.4947 178.2690 179.0172 179.7961 181.2629 181.5648 184.4616 186.0591 186.6238 187.9705 188.0183 188.1055 188.2646 189.1210 189.1635 189.3160 189.5690 189.8280 191.6567 192.3183 192.6851 194.8945 195.5494 195.6461 196.5000 197.2818 197.3364 198.1169 199.2105 200.7269 203.4050 203.6622 205.0056 205.5911 209.9893 212.7503 216.1835 221.6403 222.9646 223.4887 227.3204 229.5247 229.5837 230.2848 235.0785 235.4194 240.7049 241.2113 247.3257 247.4643 248.1655 248.7581 294.9291 297.5298 312.5995 611.5675 615.5876 621.8610 626.3509 629.5542 631.1769 631.5794 632.1354 633.7194 634.7585 634.7594 635.0080 635.2278 635.9447 636.2577 637.2300 637.8574 639.7183 642.4814 643.2497 646.4432 648.2700 654.3727 655.4325 657.9562 712.3919 884.5287 898.9300 905.8186 1197.3728 1198.8431 1208.4833 1562.3503 1563.8364 -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 -0.095879 -0.201296 -0.206260 -0.222063 -0.493822 -0.446662 -0.150144 -0.174833 -0.156706 -0.079902 -0.173353 -0.190807 0.197009 0.045803 -0.206643 -0.224017 -0.151908 -0.144193 0.104713 0.088213 -0.038401 -0.184435 -0.164510 0.191968 -0.198910 -0.214989 0.418643 -0.125456 0.397908 0.301194 0.308950 -0.243857 -0.244133 -0.062963 0.115126 0.088866 0.096063 0.095945 0.103319 0.144056 0.157982 0.142085 0.141905 0.113869 0.098018 0.143964 0.139933 0.140365 0.154511 0.199230 0.194057 0.152459 0.153377 0.166611 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 17.0959 9.2013 9.2063 8.2221 8.4938 8.4467 7.1501 7.1748 7.1567 6.0799 6.1734 6.1908 5.8030 5.9542 6.2066 6.2240 6.1519 6.1442 5.8953 5.9118 6.0384 6.1844 6.1645 5.8080 6.1989 6.2150 5.5814 6.1255 5.6021 5.6988 5.6910 6.2439 6.2441 6.0630 0.8849 0.9111 0.9039 0.9041 0.8967 0.8559 0.8420 0.8579 0.8581 0.8861 0.9020 0.8560 0.8601 0.8596 0.8455 0.8008 0.8059 0.8475 0.8466 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 -0.0959 -0.2013 -0.2063 -0.2221 -0.4938 -0.4467 -0.1501 -0.1748 -0.1567 -0.0799 -0.1734 -0.1908 0.1970 0.0458 -0.2066 -0.2240 -0.1519 -0.1442 0.1047 0.0882 -0.0384 -0.1844 -0.1645 0.1920 -0.1989 -0.2150 0.4186 -0.1255 0.3979 0.3012 0.3090 -0.2439 -0.2441 -0.0630 0.1151 0.0889 0.0961 0.0959 0.1033 0.1441 0.1580 0.1421 0.1419 0.1139 0.0980 0.1440 0.1399 0.1404 0.1545 0.1992 0.1941 0.1525 0.1534 0.1666 1.2092 1.0982 1.0886 1.9664 2.0187 2.0678 2.9132 3.2525 3.2106 3.8042 3.9142 3.9256 3.7737 3.5881 4.0358 3.9910 4.0101 3.9888 3.8348 3.8570 3.6366 3.9719 3.9662 3.8127 3.9562 3.9681 4.3175 3.5477 4.0794 3.9600 3.9319 3.9590 3.9611 3.8107 1.0056 1.0174 1.0149 1.0164 1.0072 1.0107 0.9934 1.0075 1.0071 0.9939 1.0072 1.0059 1.0049 1.0085 1.0315 1.0415 1.0078 1.0009 1.0006 0.9848 1.2092 1.0982 1.0886 1.9664 2.0187 2.0678 2.9132 3.2525 3.2106 3.8042 3.9142 3.9256 3.7737 3.5881 4.0358 3.9910 4.0101 3.9888 3.8348 3.8570 3.6366 3.9719 3.9662 3.8127 3.9562 3.9681 4.3175 3.5477 4.0794 3.9600 3.9319 3.9590 3.9611 3.8107 1.0056 1.0174 1.0149 1.0164 1.0072 1.0107 0.9934 1.0075 1.0071 0.9939 1.0072 1.0059 1.0049 1.0085 1.0315 1.0415 1.0078 1.0009 1.0006 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 0.9957 1.0584 1.0394 0.8835 0.9310 1.9024 1.8850 1.8987 1.0316 1.2472 0.9190 1.0563 1.2000 0.9364 0.9205 0.9461 0.9378 0.9893 0.9430 1.0065 1.0082 1.0074 1.0033 0.9442 1.3456 1.3381 1.4896 0.9737 1.4672 0.9826 1.3660 0.9817 1.3757 0.9806 0.9333 0.9829 1.0101 1.3402 1.3756 1.5068 0.9912 1.4735 0.9936 1.3284 1.3881 0.9810 0.9567 0.9028 1.3227 1.3282 1.4638 1.4598 1.3782 0.9822 1.3835 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 -0.025776298 -2014.691967771204 23.19610 -25.23132 -2.03522 -18.47297 18.81449 0.34152 -12.48949 11.18679 -1.30270 2.44045 6.20313