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 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 2 2 2 3 3 3 4 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 6 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:1.8378,-.0323,-1.8694;4.7384,-.6129,-.3117;3.7522,.1022,1.4584;3.7905,1.3101,-.3232;-2.3439,-2.2285,-.1486;-2.4279,-2.1045,2.0773;-.928,2.5343,-.9877;-4.44,-1.8215,-2.6706;.328,-3.6898,.1628;.5456,-2.2141,-.0273;-.3803,-2.7191,1.0756;-.4055,-4.44,-.9221;1.403,-4.5243,.8185;1.7741,-1.5275,.3715;-1.8041,-2.3444,1.0731;2.3872,-.5757,-.3254;-3.5563,-1.4884,-.2345;3.6669,.0629,.1269;-3.3013,-.0237,.0341;-4.0341,-1.6876,-1.6029;-2.2372,.6035,-.607;-4.0767,.6685,.9498;-1.961,1.9262,-.318;-3.7921,2.0013,1.2204;-2.7327,2.6364,.5942;.1592,2.9664,-.2728;.9302,3.9594,-.8643;.5113,2.4387,.9636;2.056,4.4314,-.2076;1.6369,2.9306,1.6122;2.4108,3.9279,1.0373;.0433,-1.8001,-.8931;.0276,-2.6748,2.0791;-.9948,-5.2523,-.494;-1.0666,-3.8146,-1.516;.3205,-4.8852,-1.604;1.8817,-4.0254,1.6599;.9743,-5.4555,1.1914;2.1766,-4.7817,.0936;2.2134,-1.809,1.3219;-4.3212,-1.8805,.443;-1.6179,.0737,-1.3218;-4.8946,.1717,1.4555;-4.3956,2.546,1.9338;-2.5078,3.6731,.8111;.648,4.3572,-1.831;-.0733,1.6538,1.4259;2.653,5.2053,-.6722;1.9063,2.5231,2.5777;3.2862,4.304,1.5492; 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 1730 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 232 Dim 1238 ENuc 3394.2267728862 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 6.034e-06 Time for diagonalization 0.665 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.571 sec Total time needed 1.246 sec 17 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:1.8378,-.0323,-1.8694;4.7384,-.6129,-.3117;3.7522,.1022,1.4584;3.7905,1.3101,-.3232;-2.3439,-2.2285,-.1486;-2.4279,-2.1045,2.0773;-.928,2.5343,-.9877;-4.44,-1.8215,-2.6706;.328,-3.6898,.1628;.5456,-2.2141,-.0273;-.3803,-2.7191,1.0756;-.4055,-4.44,-.9221;1.403,-4.5243,.8184;1.7741,-1.5275,.3715;-1.8041,-2.3444,1.0731;2.3872,-.5757,-.3254;-3.5563,-1.4884,-.2345;3.6669,.0629,.1269;-3.3013,-.0237,.0341;-4.0341,-1.6876,-1.6029;-2.2372,.6035,-.607;-4.0767,.6685,.9498;-1.961,1.9262,-.318;-3.7921,2.0013,1.2204;-2.7327,2.6364,.5942;.1592,2.9664,-.2728;.9302,3.9594,-.8643;.5113,2.4387,.9636;2.056,4.4314,-.2076;1.6369,2.9306,1.6122;2.4108,3.9279,1.0373;.0433,-1.8001,-.8931;.0276,-2.6748,2.0791;-.9948,-5.2523,-.494;-1.0666,-3.8146,-1.516;.3205,-4.8852,-1.604;1.8817,-4.0254,1.6599;.9743,-5.4555,1.1914;2.1766,-4.7817,.0936;2.2134,-1.809,1.3219;-4.3212,-1.8805,.443;-1.6179,.0737,-1.3218;-4.8946,.1717,1.4555;-4.3956,2.546,1.9338;-2.5078,3.6731,.8111;.648,4.3572,-1.831;-.0733,1.6538,1.4259;2.653,5.2053,-.6722;1.9063,2.5231,2.5777;3.2862,4.304,1.5492; 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" 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:1.8378,-.0323,-1.8694;4.7384,-.6129,-.3117;3.7522,.1022,1.4584;3.7905,1.3101,-.3232;-2.3439,-2.2285,-.1486;-2.4279,-2.1045,2.0773;-.928,2.5343,-.9877;-4.44,-1.8215,-2.6706;.328,-3.6898,.1628;.5456,-2.2141,-.0273;-.3803,-2.7191,1.0756;-.4055,-4.44,-.9221;1.403,-4.5243,.8185;1.7741,-1.5275,.3715;-1.8041,-2.3444,1.0731;2.3872,-.5757,-.3254;-3.5563,-1.4884,-.2345;3.6669,.0629,.1269;-3.3013,-.0237,.0341;-4.0341,-1.6876,-1.6029;-2.2372,.6035,-.607;-4.0767,.6685,.9498;-1.961,1.9262,-.318;-3.7921,2.0013,1.2204;-2.7327,2.6364,.5942;.1592,2.9664,-.2728;.9302,3.9594,-.8643;.5113,2.4387,.9636;2.056,4.4314,-.2076;1.6369,2.9306,1.6122;2.4108,3.9279,1.0373;.0433,-1.8001,-.8931;.0276,-2.6748,2.0791;-.9948,-5.2523,-.494;-1.0666,-3.8146,-1.516;.3205,-4.8852,-1.604;1.8817,-4.0254,1.6599;.9743,-5.4555,1.1914;2.1766,-4.7817,.0936;2.2134,-1.809,1.3219;-4.3212,-1.8805,.443;-1.6179,.0737,-1.3218;-4.8946,.1717,1.4555;-4.3956,2.546,1.9338;-2.5078,3.6731,.8111;.648,4.3572,-1.831;-.0733,1.6538,1.4259;2.653,5.2053,-.6722;1.9063,2.5231,2.5777;3.2862,4.304,1.5492; 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 2941 GEPOL Volume 2979.5552 GEPOL Surface-area 1639.4675 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1928.17005574 3394.22677289 -5322.39682863 -9395.54821786 4073.15138923 -0.04131948 -3849.77488523 1921.60482949 2.00341653 115.999945012217 115.999945012217 231.999890024434 -157.112608408636 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.6145 -675.5875 -675.5516 -675.4689 -525.2317 -524.6177 -523.4494 -392.9894 -286.8466 -283.8037 -282.8812 -281.8035 -281.6373 -281.5758 -281.3375 -280.6923 -280.6674 -280.5542 -280.4321 -280.3876 -280.0341 -280.0031 -279.9770 -279.9707 -279.7840 -279.7806 -279.7233 -279.6760 -279.5525 -279.2864 -279.2502 -260.8805 -199.7214 -199.4791 -199.4686 -39.4196 -36.9138 -36.7884 -34.2225 -32.9291 -31.6005 -28.5050 -28.0145 -27.4986 -27.2081 -26.6188 -25.3769 -24.6127 -24.2078 -23.6712 -23.6091 -23.3932 -23.0691 -22.7981 -21.9410 -21.3112 -20.5606 -20.3703 -20.0793 -19.6739 -19.4452 -19.3871 -19.1015 -18.9484 -18.2783 -18.0922 -17.9122 -17.5680 -16.9294 -16.6433 -16.3556 -16.2828 -16.1075 -16.0022 -15.9473 -15.8446 -15.7441 -15.5962 -15.1041 -15.0129 -14.9570 -14.8069 -14.7244 -14.5746 -14.4108 -14.3056 -14.2356 -14.1209 -13.9781 -13.8523 -13.7098 -13.6076 -13.4127 -13.3679 -13.0863 -13.0458 -12.9482 -12.8630 -12.7599 -12.6920 -12.4473 -12.3660 -12.3554 -11.9530 -11.8482 -11.7631 -11.5717 -11.4724 -11.4015 -11.0036 -10.3691 -9.7186 -9.4880 -9.3812 -9.2037 -8.5765 0.8555 1.0241 1.4028 1.6788 2.0074 2.1196 2.4787 2.8157 2.9124 3.2871 3.5951 3.8064 3.9338 4.1205 4.2248 4.4047 4.5372 4.6610 4.7391 4.9055 5.0544 5.2003 5.3070 5.3578 5.4052 5.6593 5.7114 5.8130 5.9877 6.0394 6.0984 6.1841 6.3115 6.4320 6.5362 6.6881 6.7927 6.8907 6.9583 7.0324 7.0713 7.2006 7.2920 7.3343 7.5611 7.6948 7.8024 7.8450 7.9479 8.0036 8.1494 8.1573 8.2652 8.2968 8.3773 8.4177 8.4613 8.5951 8.8378 8.8534 9.0904 9.1052 9.2044 9.2784 9.3134 9.4451 9.6130 9.7977 9.8834 9.9583 10.0114 10.0941 10.2395 10.3103 10.4017 10.4938 10.6476 10.7150 10.7894 10.8923 11.0161 11.0925 11.1509 11.3850 11.5146 11.5312 11.6215 11.7073 11.7514 11.9036 12.1448 12.1742 12.2940 12.3874 12.4922 12.5929 12.6775 12.6809 12.7533 12.9353 13.0281 13.0614 13.0675 13.2361 13.2753 13.4240 13.5473 13.6030 13.6615 13.8018 13.9102 13.9921 14.0372 14.1890 14.2762 14.3536 14.3919 14.4565 14.5416 14.6118 14.7723 14.8292 14.9172 15.0077 15.2266 15.3503 15.3723 15.4745 15.5156 15.5772 15.6962 15.8715 15.9131 16.0258 16.0738 16.1987 16.2337 16.3287 16.4193 16.4311 16.6450 16.6672 16.7828 16.9234 16.9795 17.0476 17.2274 17.3294 17.4762 17.5892 17.6423 17.7528 17.8149 17.9666 18.1153 18.1720 18.2414 18.4052 18.6281 18.7974 18.9074 18.9910 19.0645 19.1481 19.4739 19.6423 19.7170 19.8892 20.0431 20.0742 20.2049 20.3099 20.4016 20.4410 20.8351 20.9343 21.0774 21.1295 21.1594 21.3415 21.3901 21.4078 21.5956 21.7204 21.8386 21.9218 22.0050 22.1315 22.3185 22.4360 22.4488 22.5507 22.9687 23.0561 23.1539 23.3061 23.3650 23.4141 23.4895 23.6179 23.8354 23.9430 24.0788 24.1382 24.2982 24.3833 24.5210 24.7307 24.8693 24.9559 25.0453 25.0828 25.3294 25.4260 25.5338 25.5688 25.8256 25.9220 26.2199 26.3611 26.3806 26.5552 26.6554 26.7208 26.9169 27.0789 27.2565 27.3237 27.5073 27.5884 27.7169 27.8815 28.0525 28.2611 28.3068 28.4335 28.5459 28.7073 28.8434 28.9774 28.9944 29.1868 29.3163 29.4103 29.5818 29.6113 29.7798 29.9784 30.1724 30.2729 30.4092 30.5594 30.6048 30.7104 30.9424 31.0581 31.2715 31.4328 31.6013 31.7050 31.7760 31.8443 31.9473 32.1410 32.2040 32.3310 32.5916 32.7685 32.9469 33.0019 33.0670 33.2682 33.3393 33.3948 33.4363 33.5532 33.8087 33.8728 34.0511 34.2049 34.2783 34.5094 34.5969 34.7090 34.9078 35.0006 35.2652 35.2880 35.3496 35.4111 35.6511 35.8751 35.9154 36.1261 36.3517 36.4122 36.4647 36.6476 36.8463 36.9567 37.0312 37.1420 37.3090 37.3896 37.4634 37.6056 37.7291 37.8844 38.0446 38.1372 38.3015 38.3425 38.4851 38.5223 38.5533 38.6772 38.7695 38.9249 39.1328 39.2120 39.2818 39.4964 39.5507 39.7305 39.9546 40.0468 40.2177 40.3203 40.4189 40.4779 40.6825 40.9416 40.9913 41.0155 41.3546 41.4664 41.8070 41.8446 41.9287 42.0649 42.1849 42.4127 42.5055 42.6990 42.8295 42.9949 43.0808 43.2852 43.3658 43.5438 43.5913 43.6470 43.6981 44.0212 44.1238 44.2309 44.3630 44.3931 44.5711 44.7121 44.7405 44.9320 45.2361 45.2839 45.3908 45.4391 45.8267 45.9368 45.9622 46.1116 46.3366 46.5088 46.5602 46.7332 46.8609 47.0683 47.3112 47.4701 47.5318 47.5867 47.7465 47.8970 48.0361 48.2514 48.3466 48.4628 48.6456 48.8324 48.8785 49.0808 49.2303 49.3636 49.5723 49.7128 49.7850 50.0024 50.0587 50.3542 50.5932 50.8916 51.0491 51.3431 51.4925 51.8277 51.8742 52.0815 52.1604 52.3244 52.4240 52.6242 52.8947 53.0476 53.1526 53.3114 53.3773 53.5681 53.8523 53.9825 54.3265 54.4865 54.5549 54.9444 54.9526 55.1978 55.3891 55.7312 55.8249 55.8526 56.1228 56.2468 56.4870 56.5450 56.8053 56.9305 57.1719 57.4473 57.5452 57.6802 57.8232 57.9211 58.2471 58.3011 58.4929 58.5290 58.7106 59.0785 59.2990 59.5705 59.6887 59.8772 59.9898 60.2349 60.4303 60.4970 60.6328 60.6953 60.8576 61.1265 61.2080 61.4739 61.6029 62.0409 62.5917 62.8346 63.0960 63.1969 63.4572 63.7181 63.8944 63.9768 64.0668 64.5346 64.5957 64.7202 64.9401 65.1396 65.2784 65.3105 65.3951 65.5793 65.8967 66.0832 66.2799 66.5307 66.7406 66.8871 66.9243 67.0151 67.1261 67.2446 67.3557 67.5727 67.6673 67.8677 68.0201 68.2187 68.4263 68.6106 68.8564 68.9283 69.2426 69.4485 69.5813 69.9216 70.0698 70.3751 70.5435 70.8643 70.9804 71.1678 71.7150 71.9412 72.1916 72.3616 72.5446 72.5687 72.6959 72.9601 73.3097 73.5671 73.6541 73.9404 74.0443 74.3531 74.4721 74.6696 74.7528 74.9999 75.1755 75.3731 75.4408 75.7985 76.1132 76.1855 76.3093 76.4048 76.6134 76.8533 76.9091 77.0001 77.2331 77.4163 77.6778 77.8573 77.9638 78.1320 78.2447 78.3559 78.5056 78.5173 78.6946 78.7809 78.9458 79.1798 79.3737 79.4117 79.5430 79.6907 79.7815 80.0692 80.1784 80.3616 80.5037 80.5534 80.6800 80.7766 80.9584 81.0265 81.2070 81.3829 81.5740 81.6711 81.8483 81.9885 82.0956 82.3002 82.3677 82.4615 82.5711 82.6967 82.8221 82.9659 83.0847 83.1639 83.5006 83.5870 83.7376 83.8899 84.1585 84.2032 84.3850 84.4671 84.5795 84.7149 84.8217 85.0880 85.1271 85.2274 85.3249 85.3514 85.6016 85.8423 85.8707 85.9509 86.0300 86.0931 86.2935 86.3590 86.4056 86.4515 86.5517 86.7066 86.7532 86.8316 86.9472 87.1750 87.3353 87.4237 87.5429 87.5989 87.8792 88.0753 88.1770 88.2100 88.2396 88.5948 88.6750 88.7308 88.8331 88.9790 89.0435 89.2839 89.4021 89.4640 89.5661 89.5875 89.8734 89.8979 90.0868 90.1824 90.3499 90.3881 90.4958 90.5390 90.8210 90.9107 91.0152 91.1288 91.3352 91.3418 91.4735 91.7283 91.8391 92.0643 92.1012 92.3058 92.3304 92.4987 92.5870 92.6959 92.8029 92.9521 93.0424 93.1000 93.1614 93.2962 93.3997 93.5067 93.6293 93.6865 93.8329 93.8868 93.9838 94.1315 94.1622 94.2800 94.3891 94.5114 94.8390 94.8754 95.0038 95.0933 95.1952 95.4446 95.5328 95.6227 95.7971 95.9752 96.0716 96.1877 96.3581 96.5227 96.6031 96.7657 96.9934 97.1053 97.2551 97.4487 97.6670 97.7278 97.8268 97.9663 97.9747 98.2267 98.3028 98.4938 98.5684 98.6850 98.7495 99.0299 99.2429 99.3350 99.5578 99.6077 99.8666 99.9816 100.0249 100.1345 100.3341 100.5096 100.6915 100.8244 101.0588 101.1736 101.2153 101.4942 101.5536 101.8777 102.1404 102.2846 102.3361 102.8509 102.9996 103.0924 103.3337 103.5347 103.6296 103.8527 104.1559 104.4435 104.5196 104.7956 104.8471 104.9373 105.1781 105.3765 105.4846 105.5774 105.6484 105.7967 105.8691 105.9931 106.1116 106.2380 106.2846 106.5235 106.8622 106.9144 107.0211 107.2249 107.2990 107.3351 107.5386 107.6978 107.7829 107.9873 108.1605 108.2186 108.5232 108.8182 108.9369 109.1333 109.1621 109.4648 109.5136 109.6067 109.8759 109.9509 110.1399 110.2634 110.3512 110.4031 110.4048 110.5200 110.6086 110.6705 110.7208 110.9880 111.1392 111.2824 111.3848 111.6156 111.6533 111.8913 112.0793 112.2019 112.3226 112.5370 112.6331 113.0103 113.3132 113.4119 113.5563 113.6193 113.7251 113.8414 114.1496 114.2172 114.4698 114.7309 114.7848 114.8460 115.0577 115.1364 115.3646 115.5862 115.7221 115.7735 116.1768 116.2696 116.3404 116.4794 116.7179 116.7672 116.9073 117.2289 117.3596 117.4366 117.5020 117.5781 117.7896 117.8666 117.9390 118.1519 118.4030 118.5135 118.6482 118.7203 118.9183 118.9322 119.0870 119.2348 119.3640 119.5215 119.6607 119.7540 119.9760 120.0689 120.4809 120.6464 120.6939 120.7832 120.9220 121.2597 121.3616 121.5577 121.6579 121.9308 122.1502 122.4530 122.6230 122.9434 123.0511 123.2341 123.4327 123.5734 123.7477 124.0583 124.4799 124.7435 124.8770 125.0748 125.6119 125.6858 125.8772 126.2050 126.4343 126.6365 126.6875 126.8965 127.1347 127.5239 127.8983 127.9977 128.2449 128.7257 128.9586 129.0563 129.4083 129.6048 129.6555 130.0239 130.0855 130.2714 130.5173 130.6327 130.8509 131.0172 131.2136 131.3555 131.5967 131.6919 132.0710 132.1095 132.4645 132.6857 132.8764 133.1113 133.2394 133.3066 133.5424 133.7029 133.9495 134.0744 134.3573 134.7787 135.0742 135.5107 135.5879 135.9107 136.3050 136.3180 136.8413 137.1558 137.3827 137.9237 138.1875 138.2403 138.6380 138.6974 138.8922 139.1079 139.3597 139.8610 139.9874 140.3239 140.6677 140.8368 141.2603 141.4251 141.7745 142.1078 142.4418 142.6641 143.1871 143.3619 143.8608 143.8941 144.2987 144.6033 144.8118 144.8942 145.0485 145.3983 145.4476 145.6369 145.9254 145.9553 146.1268 146.6536 146.9641 147.0223 147.4912 147.6194 147.9033 148.2113 148.3619 148.4048 148.7552 148.9724 149.4607 149.6638 149.9034 149.9721 150.0860 150.2070 150.6132 150.6958 151.0749 151.2433 151.7944 152.0825 152.4036 153.1786 153.2599 153.3345 153.7390 154.7078 154.7537 154.9173 155.0628 155.4636 156.0631 156.6038 156.6512 157.0131 157.5099 157.7787 158.0590 158.1750 158.9583 159.4189 159.5840 159.9694 160.0933 160.2083 160.9410 161.0444 161.5266 161.6795 162.6820 163.2689 163.8718 164.5356 165.2744 166.2097 166.5397 167.9688 169.2875 170.3356 171.3961 171.8247 172.2452 173.0465 175.3398 175.7260 177.4400 177.9550 178.7341 181.2937 181.6219 184.8535 187.0147 187.4096 187.4854 188.1222 188.3080 188.5569 188.5797 188.6536 188.8415 188.9054 188.9821 189.0998 189.3691 189.9218 191.4576 192.2156 192.6661 192.7153 192.9518 193.8527 194.8199 195.0167 196.0203 196.4348 196.5892 198.9304 201.2655 202.7393 203.1329 203.9739 205.8689 206.7667 206.8233 207.1571 209.3354 209.7214 222.5088 223.9348 224.5330 227.0888 227.8936 228.4308 228.8553 229.4125 232.8132 233.0673 235.4014 238.9443 240.9797 241.2695 244.1509 245.7054 247.3153 248.5753 250.4023 251.8814 297.3281 298.6402 312.7815 617.0581 620.4831 622.4886 625.1857 626.1658 630.3823 631.3338 631.5190 632.2746 634.0025 634.5515 635.5758 636.7065 637.1469 637.4982 637.9782 641.0942 642.8114 643.3713 647.3732 650.9112 657.3375 658.4129 710.8192 877.0719 1199.0351 1212.2455 1215.4895 1558.4015 1561.0183 1564.0622 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 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.079120 -0.176295 -0.179014 -0.168733 -0.281938 -0.453683 -0.335230 -0.097728 0.090221 0.024941 -0.045896 -0.262263 -0.267806 -0.157022 0.377695 -0.068262 0.405755 0.535428 -0.021003 -0.227588 -0.186602 -0.171654 0.192301 -0.131781 -0.144860 0.257858 -0.232449 -0.155635 -0.131129 -0.196601 -0.177855 0.093195 0.098944 0.103871 0.093256 0.096834 0.092738 0.101160 0.102619 0.142380 0.144739 0.142169 0.150991 0.164150 0.162093 0.146840 0.151791 0.160013 0.159056 0.159108 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 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 17.0791 9.1763 9.1790 9.1687 8.2819 8.4537 8.3352 7.0977 5.9098 5.9751 6.0459 6.2623 6.2678 6.1570 5.6223 6.0683 5.5942 5.4646 6.0210 6.2276 6.1866 6.1717 5.8077 6.1318 6.1449 5.7421 6.2324 6.1556 6.1311 6.1966 6.1779 0.9068 0.9011 0.8961 0.9067 0.9032 0.9073 0.8988 0.8974 0.8576 0.8553 0.8578 0.8490 0.8359 0.8379 0.8532 0.8482 0.8400 0.8409 0.8409 17.0000 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0791 -0.1763 -0.1790 -0.1687 -0.2819 -0.4537 -0.3352 -0.0977 0.0902 0.0249 -0.0459 -0.2623 -0.2678 -0.1570 0.3777 -0.0683 0.4058 0.5354 -0.0210 -0.2276 -0.1866 -0.1717 0.1923 -0.1318 -0.1449 0.2579 -0.2324 -0.1556 -0.1311 -0.1966 -0.1779 0.0932 0.0989 0.1039 0.0933 0.0968 0.0927 0.1012 0.1026 0.1424 0.1447 0.1422 0.1510 0.1641 0.1621 0.1468 0.1518 0.1600 0.1591 0.1591 1.2472 1.1173 1.1196 1.1311 2.1214 2.0477 2.0416 3.1057 3.7845 3.8225 3.8453 3.9017 3.9194 3.8945 4.1835 3.9635 3.7527 4.4424 3.6445 4.0786 4.0154 3.9490 3.8156 3.8853 3.9429 3.6384 3.9834 3.7795 3.8962 3.8798 3.8655 1.0244 1.0291 1.0001 1.0117 1.0002 1.0056 1.0006 1.0003 1.0194 1.0131 1.0189 1.0005 0.9882 0.9931 1.0082 1.0029 0.9876 0.9929 0.9889 1.2472 1.1173 1.1196 1.1311 2.1214 2.0477 2.0416 3.1057 3.7845 3.8225 3.8453 3.9017 3.9194 3.8945 4.1835 3.9635 3.7527 4.4424 3.6445 4.0786 4.0154 3.9490 3.8156 3.8853 3.9429 3.6384 3.9834 3.7795 3.8962 3.8798 3.8655 1.0244 1.0291 1.0001 1.0117 1.0002 1.0056 1.0006 1.0003 1.0194 1.0131 1.0189 1.0005 0.9882 0.9931 1.0082 1.0029 0.9876 0.9929 0.9889 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.1096 1.1314 1.1015 1.1232 1.1419 0.8804 1.8860 0.8934 0.9467 3.0485 0.8844 0.9223 0.9410 0.9564 0.8615 1.0199 1.0029 1.0414 1.0014 0.9933 0.9872 0.9886 0.9862 0.9879 0.9945 1.8345 0.9431 1.0115 0.8892 0.9408 0.9801 1.3458 1.3707 1.4487 0.9615 1.4182 0.9887 1.3883 1.4180 0.9783 0.9724 1.3662 1.2999 1.4483 0.9899 1.3721 0.9868 1.3912 0.9838 1.4032 0.9934 0.9913 0 15 1 17 2 17 3 17 4 14 4 16 5 14 6 22 6 25 7 19 8 9 8 10 8 11 8 12 9 10 9 13 9 31 10 14 10 32 11 33 11 34 11 35 12 36 12 37 12 38 13 15 13 39 15 17 16 18 16 19 16 40 18 20 18 21 20 22 20 41 21 23 21 42 22 24 23 24 23 43 24 44 25 26 25 27 26 28 26 45 27 29 27 46 28 30 28 47 29 30 29 48 30 49 -0.031355451 -1928.201411192078 -17.93902 18.25117 0.31215 -11.49360 10.62783 -0.86577 9.71552 -7.86191 1.85361 2.06950 5.26026