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:1.7702,.2149,-1.0854;4.6369,-.1295,-.2224;4.1934,-1.174,1.6085;3.4743,.8327,1.3072;-2.2807,-2.2679,-.2429;-2.3599,-2.3822,1.9831;-.938,2.5699,-1.1459;-4.4419,-1.6283,-2.6542;.2445,-3.9809,-.1497;.6064,-2.5266,-.1061;-.3895,-3.1023,.902;-.5281,-4.4734,-1.3498;1.215,-5.0102,.381;1.8689,-2.0206,.4261;-1.7618,-2.5728,.9524;2.4335,-.8672,.0871;-3.4572,-1.4653,-.2402;3.6895,-.3406,.6984;-3.1271,-.0318,.0996;-3.9944,-1.5675,-1.5968;-2.1603,.633,-.6466;-3.7463,.5962,1.169;-1.833,1.9396,-.327;-3.405,1.9064,1.4788;-2.454,2.5867,.7365;.0343,3.3851,-.6239;.3998,4.4835,-1.39;.6825,3.105,.5727;1.4291,5.3066,-.9562;1.7029,3.9438,.9986;2.082,5.0444,.2404;.1594,-1.9298,-.8918;.0018,-3.2527,1.9014;-1.083,-3.6915,-1.8619;.1699,-4.9009,-2.0716;-1.228,-5.2597,-1.063;1.9817,-5.2282,-.3638;1.713,-4.697,1.2976;.688,-5.94,.5991;2.3668,-2.6169,1.1809;-4.214,-1.8615,.4434;-1.6676,.1497,-1.4824;-4.4891,.071,1.7549;-3.8873,2.4058,2.3082;-2.2068,3.6117,.9817;-.1122,4.6859,-2.3224;.41,2.2415,1.166;1.7157,6.1594,-1.558;2.209,3.7269,1.9303;2.8822,5.6893,.5781; 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 3333.4513529274 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 6.578e-06 Time for diagonalization 0.643 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.565 sec Total time needed 1.218 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:1.7702,.2149,-1.0854;4.6369,-.1295,-.2224;4.1934,-1.174,1.6085;3.4743,.8327,1.3072;-2.2807,-2.2679,-.2429;-2.3599,-2.3822,1.9831;-.938,2.5699,-1.1459;-4.4419,-1.6283,-2.6542;.2445,-3.9809,-.1497;.6064,-2.5266,-.1061;-.3895,-3.1023,.902;-.5281,-4.4734,-1.3498;1.215,-5.0102,.381;1.8689,-2.0206,.4261;-1.7618,-2.5728,.9524;2.4335,-.8672,.0871;-3.4572,-1.4653,-.2402;3.6895,-.3406,.6984;-3.1271,-.0318,.0996;-3.9944,-1.5675,-1.5968;-2.1603,.633,-.6466;-3.7463,.5962,1.169;-1.833,1.9396,-.327;-3.405,1.9064,1.4788;-2.454,2.5867,.7365;.0343,3.3851,-.6239;.3998,4.4835,-1.39;.6825,3.105,.5727;1.4291,5.3066,-.9562;1.7029,3.9438,.9986;2.082,5.0444,.2404;.1594,-1.9298,-.8918;.0018,-3.2527,1.9013;-1.083,-3.6915,-1.8619;.1699,-4.9009,-2.0716;-1.228,-5.2597,-1.063;1.9817,-5.2282,-.3638;1.713,-4.697,1.2976;.688,-5.94,.5991;2.3668,-2.6169,1.1809;-4.214,-1.8615,.4434;-1.6676,.1497,-1.4824;-4.4891,.071,1.7549;-3.8873,2.4058,2.3082;-2.2068,3.6117,.9817;-.1122,4.6859,-2.3224;.41,2.2415,1.166;1.7157,6.1594,-1.558;2.209,3.7269,1.9303;2.8822,5.6893,.5781; 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:1.7702,.2149,-1.0854;4.6369,-.1295,-.2224;4.1934,-1.174,1.6085;3.4743,.8327,1.3072;-2.2807,-2.2679,-.2429;-2.3599,-2.3822,1.9831;-.938,2.5699,-1.1459;-4.4419,-1.6283,-2.6542;.2445,-3.9809,-.1497;.6064,-2.5266,-.1061;-.3895,-3.1023,.902;-.5281,-4.4734,-1.3498;1.215,-5.0102,.381;1.8689,-2.0206,.4261;-1.7618,-2.5728,.9524;2.4335,-.8672,.0871;-3.4572,-1.4653,-.2402;3.6895,-.3406,.6984;-3.1271,-.0318,.0996;-3.9944,-1.5675,-1.5968;-2.1603,.633,-.6466;-3.7463,.5962,1.169;-1.833,1.9396,-.327;-3.405,1.9064,1.4788;-2.454,2.5867,.7365;.0343,3.3851,-.6239;.3998,4.4835,-1.39;.6825,3.105,.5727;1.4291,5.3066,-.9562;1.7029,3.9438,.9986;2.082,5.0444,.2404;.1594,-1.9298,-.8918;.0018,-3.2527,1.9014;-1.083,-3.6915,-1.8619;.1699,-4.9009,-2.0716;-1.228,-5.2597,-1.063;1.9817,-5.2282,-.3638;1.713,-4.697,1.2976;.688,-5.94,.5991;2.3668,-2.6169,1.1809;-4.214,-1.8615,.4434;-1.6676,.1497,-1.4824;-4.4891,.071,1.7549;-3.8873,2.4058,2.3082;-2.2068,3.6117,.9817;-.1122,4.6859,-2.3224;.41,2.2415,1.166;1.7157,6.1594,-1.558;2.209,3.7269,1.9303;2.8822,5.6893,.5781; 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 2928 GEPOL Volume 2967.6968 GEPOL Surface-area 1619.1990 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1928.17265644 3333.45135293 -5261.62400936 -9273.99834169 4012.37433233 -0.03998751 -3849.78586165 1921.61320521 2.00341351 116.000102310915 116.000102310915 232.000204621831 -157.115489588180 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 -2765.6083 -675.6540 -675.5232 -675.5151 -525.2409 -524.6646 -523.4266 -392.9775 -286.8549 -283.7937 -282.8568 -281.7987 -281.7055 -281.5485 -281.3261 -280.6787 -280.6783 -280.5265 -280.4361 -280.4078 -279.9929 -279.9819 -279.9482 -279.9192 -279.8043 -279.7947 -279.7526 -279.7116 -279.6131 -279.2920 -279.2523 -260.8759 -199.7163 -199.4721 -199.4663 -39.4233 -36.9331 -36.8113 -34.2203 -32.9728 -31.5810 -28.4999 -28.0361 -27.5144 -27.1981 -26.6409 -25.3783 -24.6160 -24.2485 -23.6836 -23.6075 -23.3878 -23.0740 -22.8132 -21.9493 -21.3216 -20.5822 -20.3806 -20.1181 -19.6912 -19.4595 -19.4009 -19.1142 -18.9347 -18.2949 -18.1007 -17.9039 -17.5672 -16.9206 -16.6189 -16.4377 -16.2668 -16.1260 -16.0175 -15.9473 -15.8544 -15.6920 -15.5940 -15.1636 -14.9713 -14.9687 -14.8180 -14.7494 -14.5473 -14.3743 -14.2843 -14.2783 -14.1317 -13.9220 -13.8832 -13.7739 -13.6432 -13.3799 -13.3282 -13.0511 -13.0258 -12.9484 -12.9412 -12.7954 -12.6667 -12.4651 -12.3577 -12.3511 -12.0390 -11.8645 -11.7747 -11.5493 -11.5077 -11.4161 -11.0630 -10.3170 -9.6853 -9.4733 -9.4457 -9.2481 -8.5003 0.8931 0.9893 1.4270 1.6820 2.0227 2.2700 2.4958 2.7964 2.9515 3.2566 3.6671 3.7523 4.0013 4.1285 4.2067 4.4383 4.6538 4.6890 4.7567 4.8463 5.0877 5.1591 5.3291 5.3381 5.4585 5.6555 5.7512 5.7832 5.9719 6.0047 6.1054 6.1856 6.2637 6.3186 6.3764 6.5627 6.7008 6.7987 6.9174 7.0307 7.1022 7.2301 7.4247 7.4670 7.5063 7.6108 7.7355 7.8432 7.9030 7.9658 8.0547 8.1251 8.2485 8.3148 8.3382 8.4491 8.5525 8.6059 8.7250 8.8983 8.9323 9.0739 9.1325 9.2197 9.2598 9.4076 9.4981 9.6388 9.7791 9.8403 9.9593 10.0063 10.1144 10.2388 10.3626 10.4715 10.5382 10.7207 10.7623 10.8554 10.9648 11.0745 11.1468 11.1899 11.3195 11.4143 11.5315 11.6141 11.6433 11.7367 11.8037 12.1055 12.1354 12.2815 12.4076 12.4317 12.5279 12.6319 12.7911 12.8953 12.9878 13.0330 13.0420 13.1310 13.2014 13.2862 13.3413 13.4348 13.6538 13.7622 13.8378 13.9149 13.9806 14.0373 14.0719 14.1964 14.3122 14.4368 14.5147 14.5504 14.6358 14.6664 14.8190 14.9362 15.0625 15.1930 15.3069 15.4039 15.4612 15.5547 15.6785 15.7314 15.8833 15.9097 15.9813 16.0123 16.0654 16.1947 16.3033 16.4144 16.4991 16.6192 16.7068 16.8521 16.9200 16.9417 16.9829 17.0621 17.2455 17.5471 17.6234 17.6565 17.7039 17.9102 18.0117 18.2376 18.3229 18.5382 18.5822 18.8016 18.9716 18.9962 19.1586 19.2893 19.4171 19.6174 19.6763 19.7782 19.8279 20.0228 20.1906 20.2650 20.3302 20.4531 20.6911 20.7312 20.7993 20.8595 21.0794 21.2368 21.3472 21.4573 21.5127 21.5467 21.7840 21.9033 21.9577 22.0723 22.1494 22.2005 22.3745 22.5074 22.7735 22.9087 23.0994 23.1685 23.2277 23.3778 23.4628 23.6319 23.7346 23.8355 23.8581 23.9906 24.1475 24.2272 24.3632 24.5012 24.6588 24.6972 24.8766 25.0290 25.0492 25.2793 25.3755 25.4505 25.4756 25.6467 25.9266 26.0384 26.3166 26.3912 26.5547 26.5786 26.8042 26.8588 27.0146 27.1721 27.2214 27.3124 27.5604 27.5894 27.7154 27.8190 28.0531 28.1460 28.2731 28.3646 28.4639 28.6761 28.8612 28.9825 29.0865 29.1719 29.3099 29.4284 29.5309 29.6496 29.7014 29.8448 30.0115 30.1690 30.3619 30.4437 30.5037 30.8397 30.9925 31.2312 31.3313 31.4920 31.6055 31.6924 31.8874 31.9409 32.0447 32.1211 32.3223 32.3933 32.6011 32.7790 32.8801 32.9449 33.1251 33.1459 33.2854 33.3119 33.6524 33.6652 33.8116 33.9799 34.2078 34.3105 34.3999 34.5205 34.6171 34.6391 34.9188 35.0422 35.2214 35.3014 35.5157 35.7274 35.7954 35.8859 36.0041 36.0724 36.2844 36.3034 36.4162 36.6179 36.8621 36.8649 37.0326 37.1877 37.3586 37.4099 37.5650 37.6886 37.8104 37.8570 37.9640 38.0448 38.1160 38.3761 38.4878 38.5185 38.6426 38.6674 38.9117 39.0893 39.1406 39.2205 39.3675 39.4408 39.7734 39.8086 39.9823 40.0599 40.1808 40.3820 40.5397 40.6870 40.8474 40.9979 41.1574 41.2365 41.3241 41.6540 41.9258 41.9792 42.1137 42.1949 42.3472 42.6863 42.7164 42.8281 42.8717 42.9605 43.1193 43.2923 43.3488 43.4542 43.5160 43.6325 43.7541 43.8456 44.1391 44.2742 44.3512 44.6055 44.6990 44.7605 44.9680 45.1505 45.4732 45.5168 45.6121 45.7208 45.8045 45.8937 45.9528 46.1030 46.1840 46.5023 46.8476 46.8596 46.9847 47.1485 47.2112 47.3401 47.3918 47.5412 47.9349 48.1239 48.3067 48.5038 48.5849 48.6125 48.8172 48.9181 48.9977 49.0856 49.4545 49.6085 49.8478 49.9611 49.9923 50.2746 50.4060 50.6917 50.7291 51.0920 51.2502 51.3521 51.5508 51.9368 51.9530 52.0780 52.4564 52.6805 52.7687 52.8468 53.0278 53.1750 53.2753 53.4585 53.6421 53.8165 54.1144 54.2060 54.4744 54.8886 55.0135 55.1275 55.3023 55.5514 55.6226 55.7046 55.8828 56.0578 56.2255 56.4031 56.6322 56.7482 57.0002 57.2375 57.4307 57.5409 57.6707 57.9172 58.1223 58.2552 58.3590 58.5686 58.9385 59.2855 59.3253 59.3653 59.4897 59.7879 60.0506 60.1810 60.2720 60.4890 60.5257 60.7884 60.9520 61.2948 61.4271 61.5255 61.6433 61.8213 62.2557 62.7325 62.9228 63.1405 63.4101 63.6205 63.7021 63.9058 64.1715 64.1989 64.5424 64.7036 64.8372 64.9186 65.0678 65.1794 65.3996 65.5619 65.7010 66.2541 66.5493 66.5526 66.7672 66.8181 66.9098 67.0734 67.2228 67.2950 67.4893 67.5446 67.6846 67.7790 67.9145 68.2563 68.4296 68.5906 68.7489 69.0877 69.3761 69.3967 69.6353 69.8947 70.1657 70.2978 70.4817 71.0013 71.1639 71.2657 71.6195 71.8306 72.1152 72.2721 72.4948 72.6582 72.7878 73.1264 73.2460 73.4692 73.7552 73.9715 73.9961 74.2523 74.2723 74.5186 74.5752 74.8438 75.0249 75.1968 75.4929 75.6450 75.9718 76.1756 76.3808 76.4395 76.4873 76.9269 76.9628 77.0600 77.0880 77.3820 77.6660 77.7690 77.8854 77.9509 78.1216 78.1973 78.3083 78.4497 78.5457 78.8593 78.9656 79.0794 79.1667 79.2462 79.5032 79.5572 79.6594 79.7919 79.8686 80.1660 80.2441 80.5011 80.6377 80.6743 80.8171 80.8963 81.1187 81.3764 81.6382 81.6470 81.9194 81.9852 82.0673 82.1441 82.2749 82.4691 82.5719 82.6283 82.7690 82.9360 82.9933 83.1265 83.2787 83.4116 83.5665 83.6440 83.9425 84.0283 84.1901 84.2873 84.4616 84.5346 84.6023 84.7677 84.9805 85.0696 85.2594 85.3033 85.4649 85.4857 85.6387 85.7205 85.7837 85.8084 85.8691 86.1653 86.2051 86.2861 86.3846 86.4783 86.5125 86.7335 86.7847 87.1143 87.2046 87.3451 87.4486 87.4868 87.6167 87.7876 87.9680 88.0668 88.1310 88.3678 88.4538 88.7229 88.7968 88.8613 89.0007 89.0153 89.0933 89.1820 89.3390 89.4244 89.5528 89.6705 89.7128 89.8138 89.9920 90.0461 90.3347 90.4892 90.5533 90.6860 90.7926 90.8311 90.9615 91.0931 91.1913 91.3749 91.4390 91.7235 91.8057 91.9059 92.0662 92.3415 92.4295 92.5204 92.6965 92.7433 92.8152 92.9377 92.9826 93.1530 93.2645 93.2883 93.5006 93.6473 93.7250 93.8562 93.9099 93.9498 93.9985 94.2462 94.2788 94.4834 94.5698 94.6451 94.8681 95.0549 95.1089 95.2395 95.4329 95.6029 95.6714 95.6848 95.7765 95.9432 96.1911 96.4164 96.6013 96.7830 96.8480 96.9153 97.0763 97.2435 97.3755 97.4294 97.5667 97.6870 97.8664 98.0511 98.0791 98.3890 98.5297 98.6755 98.8451 98.9106 99.1850 99.2844 99.3205 99.5391 99.6322 99.7532 99.8373 100.0309 100.0648 100.2639 100.3574 100.6043 100.7713 101.1719 101.2047 101.4870 101.7060 101.7425 102.1536 102.4001 102.4439 102.4907 102.8178 102.9686 103.3752 103.6478 103.7249 103.8927 104.0397 104.3081 104.4381 104.7589 104.9405 104.9735 105.2379 105.4042 105.5109 105.6080 105.6455 105.7217 105.7621 105.8781 106.0429 106.1664 106.3840 106.4276 106.6841 106.7528 106.8379 107.0820 107.2965 107.3552 107.5588 107.6067 107.6858 107.9060 108.0224 108.1346 108.3275 108.5130 108.6898 109.0472 109.1871 109.2441 109.3488 109.3755 109.5778 109.7063 109.8642 110.0034 110.0758 110.1004 110.2617 110.3643 110.4843 110.6976 110.8814 110.9900 111.1710 111.2817 111.4839 111.5924 111.7586 111.7682 111.9828 112.2463 112.3372 112.4658 112.6178 112.8867 113.0407 113.2042 113.2531 113.3318 113.5747 113.7102 113.9239 114.0996 114.3057 114.5405 114.6766 114.8611 115.0169 115.1334 115.3536 115.4887 115.6223 115.7238 115.8796 116.0050 116.1897 116.3933 116.4935 116.7026 116.8732 116.9749 117.0414 117.2375 117.4070 117.4323 117.6924 117.7277 117.9540 118.0511 118.1513 118.3502 118.4125 118.4542 118.5486 118.8083 118.9823 119.1313 119.2291 119.4774 119.5230 119.8452 119.8770 120.0116 120.2940 120.5160 120.7794 120.8288 120.9494 121.1511 121.2090 121.3841 121.7306 121.9912 122.2229 122.3765 122.7124 122.9912 123.1428 123.1906 123.4141 123.7036 124.0026 124.1929 124.4560 124.5142 124.9122 125.1724 125.2988 125.4324 125.8016 126.0780 126.4310 126.5620 126.6758 126.9422 127.1544 127.4775 127.8583 128.0129 128.1420 128.7905 129.0425 129.2289 129.2954 129.3672 129.6744 129.8640 130.1081 130.1241 130.1941 130.4550 130.7945 130.8987 131.0361 131.3892 131.4520 131.7223 131.8897 132.0253 132.0708 132.6110 132.6886 132.9176 133.2066 133.3801 133.5179 133.8184 134.0560 134.4270 134.6349 134.8598 135.0215 135.3875 135.6063 136.1172 136.1314 136.4790 136.9981 137.1358 137.6090 137.7633 138.2044 138.3505 138.6130 138.6794 138.8903 139.1332 139.3550 139.8171 140.2269 140.3256 140.4604 140.6004 141.2963 141.4568 141.7999 142.1109 142.3570 142.6271 143.2329 143.3519 143.6497 144.1703 144.2783 144.4722 144.5246 144.8571 145.1130 145.2960 145.5154 145.7422 145.8193 145.9965 146.1827 146.4585 146.7115 146.9477 147.4956 147.5253 147.8064 147.9766 148.1508 148.2808 148.4116 148.6774 149.0570 149.5337 149.8026 149.9229 150.1369 150.2868 150.4474 150.7047 151.2903 151.5638 152.1497 152.1705 152.4788 152.7737 152.9782 153.1351 153.7161 154.5559 154.6504 154.7915 155.2211 155.7177 156.2369 156.5141 156.6446 157.1054 157.2241 157.7619 157.9891 158.2533 158.8507 159.2187 159.5073 159.6748 159.9755 160.2749 160.6701 160.9939 161.7863 161.8549 162.4818 162.7446 164.3155 164.5180 165.0976 166.3405 166.8842 168.2252 169.4794 170.2197 171.7549 172.1323 172.4300 172.5750 174.4277 175.6534 177.2730 177.9858 178.6267 180.7111 181.7054 185.0663 187.0178 187.3053 187.4094 187.7882 188.0711 188.3720 188.4922 188.7209 188.8012 188.8672 188.8832 189.0712 189.3843 189.7001 191.9962 192.0749 192.2680 192.9313 193.1476 193.6900 194.3674 195.0162 195.5957 196.0275 196.5614 198.9886 202.0802 202.8128 202.8699 204.0099 205.8206 206.4348 206.8366 207.1392 209.0728 209.4070 222.8236 224.0458 225.2193 227.2055 227.7514 228.4373 228.7703 229.6680 232.5104 233.1805 235.0611 238.6621 240.7576 241.4798 244.3263 245.7717 247.2279 248.3846 250.1537 251.3269 298.1548 299.0111 313.0108 616.7290 618.4719 621.2325 625.0317 626.0126 630.5244 631.2198 631.3023 632.0759 633.9751 634.4647 635.2821 636.7291 636.9576 637.4514 638.3290 641.2548 642.6198 643.6706 647.2838 650.7070 657.3056 658.0822 711.7550 877.2358 1198.6561 1212.6374 1215.6309 1557.2130 1559.1023 1561.2144 -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 -0.077963 -0.175172 -0.171131 -0.171495 -0.279760 -0.459330 -0.332996 -0.098498 0.087906 0.009566 -0.047612 -0.256728 -0.277282 -0.138066 0.392971 -0.054968 0.409180 0.505925 0.011136 -0.229157 -0.242688 -0.189273 0.243491 -0.126026 -0.175961 0.321034 -0.266884 -0.221593 -0.124274 -0.148016 -0.188835 0.091921 0.100572 0.091475 0.096486 0.103324 0.103245 0.095344 0.101168 0.143868 0.142907 0.142781 0.151193 0.163550 0.160039 0.147965 0.153996 0.160765 0.160865 0.161037 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 17.0780 9.1752 9.1711 9.1715 8.2798 8.4593 8.3330 7.0985 5.9121 5.9904 6.0476 6.2567 6.2773 6.1381 5.6070 6.0550 5.5908 5.4941 5.9889 6.2292 6.2427 6.1893 5.7565 6.1260 6.1760 5.6790 6.2669 6.2216 6.1243 6.1480 6.1888 0.9081 0.8994 0.9085 0.9035 0.8967 0.8968 0.9047 0.8988 0.8561 0.8571 0.8572 0.8488 0.8365 0.8400 0.8520 0.8460 0.8392 0.8391 0.8390 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 -0.0780 -0.1752 -0.1711 -0.1715 -0.2798 -0.4593 -0.3330 -0.0985 0.0879 0.0096 -0.0476 -0.2567 -0.2773 -0.1381 0.3930 -0.0550 0.4092 0.5059 0.0111 -0.2292 -0.2427 -0.1893 0.2435 -0.1260 -0.1760 0.3210 -0.2669 -0.2216 -0.1243 -0.1480 -0.1888 0.0919 0.1006 0.0915 0.0965 0.1033 0.1032 0.0953 0.1012 0.1439 0.1429 0.1428 0.1512 0.1635 0.1600 0.1480 0.1540 0.1608 0.1609 0.1610 1.2591 1.1251 1.1327 1.1210 2.1309 2.0459 2.0452 3.1056 3.7861 3.8418 3.8340 3.8993 3.9198 3.8921 4.1851 3.9520 3.7483 4.4776 3.6256 4.0769 4.0299 3.9631 3.7902 3.8908 3.9268 3.5747 4.0227 3.8763 3.8818 3.8878 3.9029 1.0278 1.0278 1.0120 1.0000 1.0004 0.9999 1.0058 0.9999 1.0185 1.0139 1.0246 1.0030 0.9889 0.9940 1.0080 1.0046 0.9880 0.9916 0.9888 1.2591 1.1251 1.1327 1.1210 2.1309 2.0459 2.0452 3.1056 3.7861 3.8418 3.8340 3.8993 3.9198 3.8921 4.1851 3.9520 3.7483 4.4776 3.6256 4.0769 4.0299 3.9631 3.7902 3.8908 3.9268 3.5747 4.0227 3.8763 3.8818 3.8878 3.9029 1.0278 1.0278 1.0120 1.0000 1.0004 0.9999 1.0058 0.9999 1.0185 1.0139 1.0246 1.0030 0.9889 0.9940 1.0080 1.0046 0.9880 0.9916 0.9888 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 1.1120 1.1301 1.1281 1.1247 1.1489 0.8765 1.8831 0.9518 0.9169 3.0495 0.9135 0.9241 0.9364 0.9478 0.8328 1.0390 0.9982 1.0420 1.0004 0.9890 0.9886 0.9936 0.9947 0.9875 0.9869 1.8205 0.9387 1.0222 0.8956 0.9358 0.9809 1.3658 1.3599 1.4366 0.9615 1.4282 0.9864 1.3623 1.4216 0.9772 0.9685 1.3806 1.3032 1.4382 0.9859 1.4098 0.9876 1.4012 0.9803 1.4162 0.9790 0.9830 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 -0.029083096 -1928.201739531398 -18.63958 19.15490 0.51532 -9.61360 8.68606 -0.92754 1.20825 0.20435 1.41261 1.76673 4.49068