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:7.6352,4.1752,-.9975;-6.0524,2.1308,1.9562;-7.2867,-1.0775,-1.209;3.5534,-2.566,.1999;-3.1163,-.104,-2.5954;-4.5832,-.2766,1.2734;4.122,-1.3964,-.218;-2.5587,-.757,-.4771;-4.6387,.1703,-.9609;4.8746,-1.3073,2.0979;5.691,-2.5281,2.4149;6.128,-1.1872,2.9057;4.7991,-.8168,.6972;5.5048,.4106,.282;5.997,.5455,-1.0166;5.6841,1.4652,1.1761;6.6497,1.6988,-1.4164;6.3286,2.6287,.7873;6.8097,2.7336,-.508;2.6568,-3.0603,-.7793;1.3116,-2.3918,-.7275;.6307,-2.0625,-1.8904;.6841,-2.1387,.4903;-1.2666,-1.272,-.6427;-.6459,-1.5134,-1.8656;-.5798,-1.5847,.5334;-3.3733,-.2414,-1.4136;-6.6135,.5126,.3678;-5.185,.0926,.2817;-7.0027,1.5014,1.2626;-7.6241,-.1096,-.3526;-8.3187,1.8706,1.4377;-8.9558,.2138,-.2009;-9.2921,1.2115,.7008;3.9386,-1.22,2.642;6.2597,-2.9775,1.6109;5.2779,-3.2361,3.1213;6.0231,-.9598,3.9583;6.9971,-.7416,2.4386;5.8878,-.2663,-1.7226;5.3113,1.3906,2.1892;7.0371,1.7822,-2.4227;6.4539,3.4408,1.4903;3.0932,-2.9771,-1.7784;2.5569,-4.124,-.5533;1.0971,-2.241,-2.8521;1.1796,-2.3805,1.4225;-1.1332,-1.2882,-2.7998;-1.0494,-1.3996,1.4924;-2.9109,-.7546,.4751;-5.2157,.5485,-1.7021;-8.5756,2.6554,2.1356;-9.7112,-.3075,-.7727;-10.3307,1.4814,.8313; 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 3250.6958198699 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 6.457e-06 Time for diagonalization 0.629 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.585 sec Total time needed 1.235 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:7.6352,4.1752,-.9975;-6.0524,2.1308,1.9562;-7.2867,-1.0775,-1.209;3.5534,-2.566,.1999;-3.1163,-.104,-2.5954;-4.5832,-.2766,1.2734;4.122,-1.3964,-.218;-2.5587,-.757,-.4771;-4.6387,.1703,-.9609;4.8746,-1.3073,2.0979;5.691,-2.5281,2.4149;6.128,-1.1872,2.9057;4.7991,-.8168,.6972;5.5048,.4106,.282;5.997,.5455,-1.0166;5.6841,1.4652,1.1761;6.6497,1.6988,-1.4164;6.3286,2.6287,.7873;6.8097,2.7336,-.508;2.6568,-3.0603,-.7793;1.3116,-2.3918,-.7275;.6307,-2.0625,-1.8904;.6841,-2.1387,.4903;-1.2666,-1.272,-.6427;-.6459,-1.5134,-1.8656;-.5798,-1.5847,.5334;-3.3733,-.2414,-1.4136;-6.6135,.5126,.3678;-5.185,.0926,.2817;-7.0027,1.5014,1.2626;-7.6241,-.1096,-.3526;-8.3187,1.8706,1.4377;-8.9558,.2138,-.2009;-9.2921,1.2115,.7008;3.9386,-1.22,2.642;6.2597,-2.9775,1.6109;5.2779,-3.2361,3.1213;6.0231,-.9598,3.9583;6.9971,-.7416,2.4386;5.8878,-.2663,-1.7226;5.3113,1.3906,2.1892;7.0371,1.7822,-2.4227;6.4539,3.4408,1.4903;3.0932,-2.9771,-1.7784;2.5569,-4.124,-.5533;1.0971,-2.241,-2.8521;1.1796,-2.3805,1.4225;-1.1332,-1.2882,-2.7998;-1.0494,-1.3996,1.4924;-2.9109,-.7546,.4751;-5.2157,.5485,-1.7021;-8.5756,2.6554,2.1356;-9.7112,-.3075,-.7727;-10.3307,1.4814,.8313; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:7.6352,4.1752,-.9975;-6.0524,2.1308,1.9562;-7.2867,-1.0775,-1.209;3.5534,-2.566,.1999;-3.1163,-.104,-2.5954;-4.5832,-.2766,1.2734;4.122,-1.3964,-.218;-2.5587,-.757,-.4771;-4.6387,.1703,-.9609;4.8746,-1.3073,2.0979;5.691,-2.5281,2.4149;6.128,-1.1872,2.9057;4.7991,-.8168,.6972;5.5048,.4106,.282;5.997,.5455,-1.0166;5.6841,1.4652,1.1761;6.6497,1.6988,-1.4164;6.3286,2.6287,.7873;6.8097,2.7336,-.508;2.6568,-3.0603,-.7793;1.3116,-2.3918,-.7275;.6307,-2.0625,-1.8904;.6841,-2.1387,.4903;-1.2666,-1.272,-.6427;-.6459,-1.5134,-1.8656;-.5798,-1.5847,.5334;-3.3733,-.2414,-1.4136;-6.6135,.5126,.3678;-5.185,.0926,.2817;-7.0027,1.5014,1.2626;-7.6241,-.1096,-.3526;-8.3187,1.8706,1.4377;-8.9558,.2138,-.2009;-9.2921,1.2115,.7008;3.9386,-1.22,2.642;6.2597,-2.9775,1.6109;5.2779,-3.2361,3.1213;6.0231,-.9598,3.9583;6.9971,-.7416,2.4386;5.8878,-.2663,-1.7226;5.3113,1.3906,2.1892;7.0371,1.7822,-2.4227;6.4539,3.4408,1.4903;3.0932,-2.9771,-1.7784;2.5569,-4.124,-.5533;1.0971,-2.241,-2.8521;1.1796,-2.3805,1.4225;-1.1332,-1.2882,-2.7998;-1.0494,-1.3996,1.4924;-2.9109,-.7546,.4751;-5.2157,.5485,-1.7021;-8.5756,2.6554,2.1356;-9.7112,-.3075,-.7727;-10.3307,1.4814,.8313; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3141 GEPOL Volume 3188.2313 GEPOL Surface-area 1784.6490 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 0.9s -2014.65190809 3250.69581987 -5265.34772796 -9221.48455048 3956.13682252 -0.04868974 -4022.29020180 2007.63829370 2.00349347 125.000029477655 125.000029477655 250.000058955311 -167.131219547941 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 -2765.3045 -675.2800 -675.2346 -524.6760 -523.5654 -523.0070 -394.0736 -393.8150 -393.6724 -283.9812 -283.7636 -282.7204 -282.6955 -281.5335 -281.2136 -280.9833 -280.9620 -280.7260 -280.3710 -280.2584 -280.0775 -280.0727 -280.0315 -280.0203 -280.0052 -279.9882 -279.9829 -279.8800 -279.8025 -279.7789 -279.7777 -279.7414 -279.6040 -279.5716 -260.5780 -199.4097 -199.1800 -199.1710 -37.2334 -37.1911 -33.3723 -33.0222 -32.3575 -29.4416 -28.9352 -27.9659 -27.5533 -27.4436 -26.6985 -26.4306 -26.0252 -24.8141 -24.1968 -24.0711 -23.8919 -23.6824 -23.4194 -22.2318 -21.5818 -20.8601 -20.6106 -20.4110 -20.2708 -19.8646 -19.6752 -19.4513 -19.2632 -18.8545 -18.7124 -18.2492 -18.0836 -17.7959 -17.4949 -17.2187 -17.1275 -16.8921 -16.5204 -16.4442 -16.2632 -16.0647 -16.0478 -15.9770 -15.9258 -15.8215 -15.5502 -15.3848 -15.2992 -15.1926 -15.0405 -14.8210 -14.7815 -14.4669 -14.4403 -14.3930 -14.1035 -13.9693 -13.7787 -13.6494 -13.5315 -13.3588 -13.2173 -12.9847 -12.9039 -12.8775 -12.7120 -12.4307 -12.4008 -12.1827 -12.0105 -11.8764 -11.3709 -11.2414 -11.1218 -11.0198 -10.8578 -10.6780 -10.5971 -10.2055 -9.8391 -9.8068 -9.6325 -9.4781 -9.4612 -8.5541 -8.4759 0.4418 0.6675 1.3392 1.4503 1.5837 1.6377 2.2346 2.7470 3.0937 3.3612 3.5346 3.8321 3.9126 3.9915 4.1483 4.2378 4.3513 4.5604 4.6557 4.7935 4.8329 4.8419 5.0447 5.0748 5.1588 5.3487 5.4215 5.4283 5.5745 5.6772 5.7958 5.8388 5.9552 6.0677 6.1914 6.2212 6.2984 6.3382 6.4507 6.5413 6.6603 6.7498 6.9130 7.0293 7.1357 7.2612 7.3794 7.4426 7.5367 7.6621 7.7474 7.9218 7.9845 7.9998 8.1159 8.1466 8.2594 8.3281 8.3815 8.4180 8.4464 8.5636 8.6529 8.7174 8.7777 8.9198 9.0243 9.0758 9.1199 9.3027 9.3434 9.4285 9.5662 9.6073 9.7000 9.9044 9.9744 10.0166 10.0991 10.1675 10.2037 10.3069 10.4704 10.5671 10.7817 10.8150 10.8594 10.9651 11.0662 11.0910 11.2378 11.2524 11.3167 11.4724 11.5218 11.6742 11.7378 11.7508 11.8547 11.8933 11.9702 12.0288 12.0924 12.1205 12.1385 12.2399 12.3609 12.4567 12.4940 12.5591 12.6039 12.6825 12.8085 12.8955 13.0739 13.1713 13.2066 13.3051 13.3680 13.4080 13.4387 13.5556 13.6119 13.6898 13.7660 13.9042 13.9403 13.9942 14.0463 14.1898 14.2344 14.2977 14.3992 14.4614 14.6018 14.6703 14.6795 14.7814 14.9433 14.9569 15.1677 15.2418 15.3433 15.4084 15.4934 15.5228 15.6439 15.7575 15.8370 15.8672 15.9823 16.0659 16.1307 16.2782 16.3429 16.4017 16.4382 16.4995 16.5914 16.7854 16.9599 17.0800 17.1656 17.2068 17.2477 17.3663 17.5411 17.6391 17.7028 17.7646 17.8754 17.9107 18.0005 18.1469 18.3167 18.4208 18.5189 18.6810 18.7641 18.8588 19.0838 19.2140 19.2955 19.5387 19.6465 19.7204 19.7667 19.8445 20.0303 20.0617 20.2982 20.3298 20.3808 20.5722 20.5966 20.6464 20.7684 20.8126 20.8350 21.0052 21.0612 21.3105 21.3865 21.5844 21.6516 21.6822 21.7146 21.8638 21.9320 22.1661 22.2554 22.4061 22.4969 22.6492 22.6879 22.8701 23.0035 23.1112 23.1392 23.2975 23.4737 23.4776 23.5965 23.6416 23.8123 23.8676 23.9083 24.2318 24.2399 24.4664 24.5711 24.6124 24.7576 24.8007 24.8592 25.0713 25.2218 25.3192 25.4580 25.4749 25.6399 25.7411 25.8680 25.9476 26.1412 26.2115 26.3423 26.4666 26.5895 26.7764 26.7875 27.0225 27.1378 27.2628 27.4328 27.6140 27.7185 27.8093 27.9722 28.0749 28.1047 28.2035 28.3463 28.4863 28.5983 28.6678 28.7166 28.8729 28.9000 29.0253 29.0761 29.0989 29.1301 29.3171 29.4248 29.5698 29.7515 29.7887 29.8663 29.9624 30.0269 30.2303 30.4188 30.4347 30.7018 30.7809 30.8246 30.9043 31.0608 31.1923 31.3023 31.3731 31.6666 31.7810 31.9145 31.9667 32.0627 32.2660 32.3173 32.4734 32.5161 32.7721 32.8727 32.9926 33.2642 33.4071 33.7825 33.8136 33.9822 34.1194 34.2729 34.3248 34.4988 34.5986 34.7212 34.8782 34.9888 35.1151 35.2260 35.3839 35.4163 35.5377 35.6303 35.7695 35.8345 35.9089 36.0084 36.0986 36.2923 36.3596 36.4294 36.5564 36.6936 36.8892 37.0741 37.2183 37.3121 37.3483 37.4920 37.5047 37.7038 37.8560 37.9134 37.9844 38.1849 38.2828 38.3368 38.4814 38.5891 38.6731 38.8468 39.0533 39.1737 39.3415 39.3970 39.5746 39.7217 39.8279 39.9240 40.0236 40.0432 40.1389 40.2208 40.2715 40.4420 40.6136 40.7449 40.9318 41.0261 41.0885 41.2483 41.2561 41.3658 41.4712 41.6139 41.6683 41.8413 41.8783 42.0007 42.1576 42.2080 42.2963 42.4893 42.6732 42.7600 42.9378 43.0255 43.1515 43.2298 43.3730 43.6017 43.6667 43.9289 43.9551 44.0534 44.2218 44.3852 44.5888 44.6266 44.7055 44.8171 44.9119 45.0580 45.1049 45.1968 45.4218 45.4750 45.6476 45.8277 45.9127 46.1526 46.2281 46.3662 46.5522 46.5930 46.8043 46.9345 46.9943 47.1208 47.2160 47.5351 47.6090 47.6832 48.0527 48.0857 48.2440 48.4434 48.5230 48.6270 48.7034 48.7702 48.8536 49.1124 49.1798 49.2130 49.2951 49.3908 49.6643 49.6962 49.9672 50.5867 50.7288 50.7382 50.8249 50.9834 51.2212 51.3375 51.3961 51.6045 51.7267 51.8865 51.9496 52.1563 52.4919 52.5788 52.7268 52.8786 52.8851 53.3119 53.4200 53.6781 53.7531 54.4109 54.5264 54.6044 54.8518 54.9403 55.2925 55.7212 55.8224 55.8350 56.0186 56.1614 56.4319 56.5248 56.7982 56.8446 56.9981 57.0095 57.1873 57.3524 57.4149 57.6364 57.7083 57.8164 58.0160 58.3141 58.4116 58.4903 58.7223 58.8302 58.9319 59.1619 59.4944 59.5122 59.7717 59.9849 60.0667 60.1521 60.3279 60.5622 60.9200 61.0301 61.3517 61.3863 61.4573 61.6960 61.8670 62.0198 62.6135 62.8397 62.9372 63.0170 63.1809 63.4760 63.6491 63.7239 63.8371 63.8922 64.2421 64.2994 64.3951 64.5742 64.8088 64.8152 64.9649 65.0676 65.1751 65.4163 65.6000 65.6498 65.8827 66.0052 66.2168 66.2928 66.5434 66.6759 66.7620 66.8483 67.0946 67.1669 67.2052 67.3216 67.5381 68.0012 68.0702 68.1680 68.5926 68.6285 68.7649 68.9481 69.3964 69.5960 69.7476 70.0938 70.7619 70.9136 70.9859 71.1776 71.3481 71.5495 71.9112 72.0800 72.3852 72.4788 72.9505 73.2649 73.3806 73.5245 73.6442 73.8626 74.0972 74.6573 74.7251 74.8325 75.0073 75.5045 75.5848 75.8061 75.9176 76.0314 76.0700 76.2982 76.4091 76.7186 76.8657 77.0238 77.1821 77.3079 77.3962 77.5127 77.6677 77.7335 77.7605 77.9181 78.0692 78.1650 78.2216 78.6516 78.7974 78.8522 79.0344 79.1482 79.3336 79.3654 79.5668 79.6686 79.7254 79.7541 79.8526 79.9329 80.0530 80.1531 80.1808 80.2360 80.4206 80.4710 80.5305 80.6472 80.7803 80.8699 81.1127 81.2785 81.3899 81.4194 81.5719 81.6434 81.8826 81.9196 82.1351 82.2323 82.3102 82.5548 82.6033 82.6283 82.6503 82.7395 82.9445 83.0545 83.1067 83.1659 83.2547 83.3043 83.4179 83.6562 83.8543 83.9384 84.0675 84.1760 84.2861 84.4820 84.5642 84.7666 84.8102 84.8867 84.9784 85.0172 85.0916 85.1828 85.2574 85.3841 85.5220 85.6877 85.7512 85.8342 85.9023 86.0338 86.1301 86.2369 86.3043 86.4537 86.5268 86.6398 86.7934 87.0100 87.1631 87.2121 87.3690 87.5705 87.6529 87.7437 87.8113 87.8953 87.9309 88.1756 88.2433 88.3286 88.4638 88.5564 88.6050 88.6574 88.8574 89.0607 89.0927 89.1050 89.2079 89.2309 89.4184 89.4746 89.5995 89.6278 89.8593 89.9472 90.0404 90.1929 90.3407 90.4521 90.6563 90.8704 90.9553 91.0005 91.0603 91.2013 91.4034 91.4784 91.5758 91.6327 91.7937 91.8549 92.0187 92.1437 92.3372 92.4129 92.6199 92.6600 92.7517 93.0215 93.1899 93.2523 93.3018 93.3267 93.5375 93.6597 93.6990 93.8128 93.9958 94.1102 94.2637 94.3687 94.4232 94.5174 94.7210 94.7599 94.8441 94.9493 95.0959 95.1093 95.2787 95.3995 95.5466 95.7046 95.8198 95.9450 96.1172 96.1728 96.3729 96.4699 96.4913 96.5613 96.8112 96.9232 96.9320 97.1494 97.2726 97.3101 97.3474 97.6428 97.6685 97.8689 97.9318 98.0487 98.1910 98.2310 98.3228 98.5613 98.7627 99.0236 99.1641 99.2303 99.3516 99.5023 99.5614 99.7127 99.9102 99.9900 100.0555 100.2167 100.3472 100.4821 100.5221 100.7889 100.8753 101.0475 101.2069 101.4627 101.5410 101.6908 101.7907 101.9044 102.1717 102.3483 102.4462 102.5072 102.7937 102.8289 103.0091 103.1676 103.3510 103.4193 103.6218 103.6950 103.8201 103.9389 104.0477 104.4349 104.5939 104.6691 104.8597 105.0596 105.3313 105.3995 105.4604 105.4945 105.5947 105.7195 105.7574 105.9098 106.0185 106.0383 106.1466 106.2850 106.4772 106.5862 106.7125 106.7806 106.9006 106.9952 107.3447 107.3843 107.4997 107.5521 107.6128 108.0036 108.0742 108.2765 108.4547 108.6457 108.6897 108.8157 109.0552 109.2120 109.2459 109.4142 109.4939 109.7397 109.8873 110.0771 110.2209 110.4159 110.4929 110.6594 110.7435 111.0177 111.1303 111.1813 111.4155 111.5938 111.7008 111.8554 112.0421 112.1946 112.3321 112.4872 112.7856 112.8721 112.9085 113.1171 113.2319 113.3465 113.4856 113.6751 113.7712 113.9133 113.9276 114.0924 114.3558 114.5090 114.6860 114.7525 114.9989 115.1972 115.3997 115.5013 115.6400 116.0905 116.2777 116.3796 116.4549 116.5621 116.6645 116.8394 117.0271 117.1692 117.2330 117.3523 117.4826 117.5958 117.7153 117.7727 117.7936 117.9494 118.0509 118.2818 118.4131 118.5108 118.6560 118.8242 118.8749 118.9068 119.0081 119.0491 119.2245 119.4713 119.5463 119.6152 119.7461 119.8220 119.9034 119.9383 120.1096 120.2193 120.4343 120.7062 121.0486 121.0960 121.2043 121.3854 121.8757 122.1936 122.2894 122.3932 122.5088 122.6234 122.8435 122.9565 123.1684 123.2354 123.5687 123.6532 123.9499 123.9896 124.3859 124.7409 125.1253 125.5810 125.8669 125.9826 126.0647 126.3230 126.5273 126.7936 127.2221 127.3246 127.4650 127.8878 128.0976 128.1627 128.3699 128.4968 128.8366 128.9590 129.1864 129.5141 129.5877 129.7919 130.0851 130.0899 130.3085 130.5437 130.6288 130.7711 130.9678 131.0393 131.3225 131.4810 131.6437 131.7260 131.8844 131.9962 132.0953 132.2873 132.4021 132.5512 132.6997 132.8131 132.8610 133.0462 133.1483 133.4213 133.6771 134.1421 134.3863 134.7673 134.8706 135.0695 135.2158 135.2338 135.5444 135.6418 136.0180 136.3019 136.4667 136.7306 137.6141 137.8757 138.0694 138.5039 138.5704 138.6970 138.8748 138.9780 139.0651 139.3194 139.7166 139.8240 140.0425 140.2764 140.3525 140.5909 140.6335 140.7772 141.2455 141.5167 141.9643 142.3845 142.7534 143.1477 143.3787 143.5070 143.8141 144.3084 144.4916 144.6335 144.6880 144.8019 145.0960 145.4190 145.5637 145.8051 146.1337 146.2597 146.4021 146.4901 146.7805 147.0723 147.2337 147.4441 147.8283 148.0237 148.3743 148.4729 148.8280 148.9903 149.0688 149.4490 149.6307 149.6875 150.0204 150.2725 150.6291 150.7188 150.7658 150.8007 151.0386 151.1776 151.3522 151.6537 152.0955 152.2279 152.3275 152.6035 152.9498 153.1617 153.6159 153.6391 154.1660 154.3122 154.7005 155.1040 155.7326 156.4637 156.6460 156.7580 157.0074 157.2310 157.5883 157.7709 158.0231 158.0498 158.5032 158.7857 158.9899 159.4161 159.5785 160.3522 160.5767 160.6460 160.8904 161.7163 162.3192 162.4370 162.5941 164.1375 164.7405 165.0787 165.5380 166.2707 166.5968 166.7128 168.6794 169.6155 169.8813 171.1318 171.2002 171.9474 172.9097 174.0579 175.7439 176.1485 176.5198 177.0321 177.4506 178.0837 178.8713 179.5624 181.1213 181.2498 184.1136 185.7352 186.5867 187.6617 187.7692 187.9635 188.0584 189.0626 189.1404 189.2700 189.5131 189.8395 192.3256 192.3471 192.6906 194.7295 195.5534 195.6448 196.2667 196.8329 197.0576 197.9066 199.2206 200.7060 203.3541 203.9131 204.9904 205.5917 209.9876 212.7550 215.6057 221.6102 222.9346 223.4565 227.2669 229.5203 229.5519 230.2807 235.0657 235.4256 240.7145 241.2178 247.3426 247.4890 248.1655 248.7792 294.9003 297.4708 312.5660 611.5608 615.5349 620.5907 626.3292 629.5336 631.2034 631.5569 632.0158 633.6167 634.5026 634.7507 634.8571 635.1270 635.7405 636.3224 637.0900 637.7365 639.7636 642.8507 643.1352 646.4677 648.0523 654.4100 655.3620 657.7944 712.3667 883.3300 898.8654 905.7389 1197.2948 1198.6515 1208.0881 1562.3583 1563.8749 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 -0.096507 -0.204098 -0.208027 -0.235077 -0.521904 -0.468348 -0.167748 -0.170838 -0.151935 -0.095852 -0.172702 -0.185546 0.224404 0.040288 -0.203914 -0.233783 -0.155600 -0.144233 0.106259 0.125604 -0.036325 -0.166388 -0.195139 0.175142 -0.213032 -0.200100 0.432043 -0.129692 0.410276 0.304148 0.308415 -0.241685 -0.238823 -0.067967 0.119271 0.093975 0.097269 0.097280 0.102992 0.141091 0.161290 0.144647 0.144508 0.097948 0.109939 0.146127 0.141889 0.156336 0.144476 0.202808 0.196790 0.154557 0.155428 0.170061 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 17.0965 9.2041 9.2080 8.2351 8.5219 8.4683 7.1677 7.1708 7.1519 6.0959 6.1727 6.1855 5.7756 5.9597 6.2039 6.2338 6.1556 6.1442 5.8937 5.8744 6.0363 6.1664 6.1951 5.8249 6.2130 6.2001 5.5680 6.1297 5.5897 5.6959 5.6916 6.2417 6.2388 6.0680 0.8807 0.9060 0.9027 0.9027 0.8970 0.8589 0.8387 0.8554 0.8555 0.9021 0.8901 0.8539 0.8581 0.8437 0.8555 0.7972 0.8032 0.8454 0.8446 0.8299 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 -0.0965 -0.2041 -0.2080 -0.2351 -0.5219 -0.4683 -0.1677 -0.1708 -0.1519 -0.0959 -0.1727 -0.1855 0.2244 0.0403 -0.2039 -0.2338 -0.1556 -0.1442 0.1063 0.1256 -0.0363 -0.1664 -0.1951 0.1751 -0.2130 -0.2001 0.4320 -0.1297 0.4103 0.3041 0.3084 -0.2417 -0.2388 -0.0680 0.1193 0.0940 0.0973 0.0973 0.1030 0.1411 0.1613 0.1446 0.1445 0.0979 0.1099 0.1461 0.1419 0.1563 0.1445 0.2028 0.1968 0.1546 0.1554 0.1701 1.2092 1.0938 1.0865 1.9685 1.9835 2.0411 2.8972 3.2562 3.2174 3.8051 3.9113 3.9289 3.7389 3.6103 4.0242 3.9925 4.0070 3.9852 3.8339 3.7976 3.6765 3.9877 3.9851 3.8125 3.9630 3.9687 4.3023 3.5513 4.0712 3.9488 3.9275 3.9542 3.9544 3.8111 1.0048 1.0165 1.0154 1.0161 1.0072 1.0245 0.9924 1.0068 1.0063 1.0178 0.9928 1.0018 1.0140 1.0288 1.0075 1.0360 1.0063 1.0001 0.9995 0.9835 1.2092 1.0938 1.0865 1.9685 1.9835 2.0411 2.8972 3.2562 3.2174 3.8051 3.9113 3.9289 3.7389 3.6103 4.0242 3.9925 4.0070 3.9852 3.8339 3.7976 3.6765 3.9877 3.9851 3.8125 3.9630 3.9687 4.3023 3.5513 4.0712 3.9488 3.9275 3.9542 3.9544 3.8111 1.0048 1.0165 1.0154 1.0161 1.0072 1.0245 0.9924 1.0068 1.0063 1.0178 0.9928 1.0018 1.0140 1.0288 1.0075 1.0360 1.0063 1.0001 0.9995 0.9835 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.0005 1.0548 1.0342 0.8902 0.9124 1.8694 1.8599 1.8676 1.0232 1.2590 0.9185 1.0589 1.2065 0.9347 0.9169 0.9455 0.9366 0.9935 0.9463 1.0058 1.0085 1.0064 1.0032 0.9535 1.3537 1.3361 1.4846 0.9728 1.4715 0.9861 1.3706 0.9810 1.3703 0.9807 0.9394 1.0115 0.9687 1.4014 1.3400 1.4745 0.9845 1.5135 0.9826 1.3872 1.3326 0.9572 0.9830 0.9106 1.3177 1.3267 1.4616 1.4583 1.3761 0.9831 1.3828 0.9824 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 -0.024659651 -2014.676567745157 23.20357 -25.64175 -2.43819 -19.86815 19.62103 -0.24712 9.17566 -7.80775 1.36791 2.80660 7.13381