Orca 5.0.2 RELEASE 1 2 3 4 5 6 7 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl S F F F F O O O O O N N N N 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 1 2 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 483.71731279999983 AuxInfo=1/0/N:17,18,31,19,23,30,28,16,21,29,27,20,25,26,22,24,32,1,3,4,5,6,13,15,12,14,11,9,10,7,8,2/E:(1,2)(20,21,22)(30,31)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,27.1,28.1,29.1,30.1,31.1/rA:49nClSFFFFO1O1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;;;;s2;s2;;;s12;s16;s16;s12;s14;;s9s13s21;s20s21;s10s14s15;s15;s11s14;s3s20;s25s26;s1s21;s27s29;s15;s4s5s6s25;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s13;s23;s28;s30;s31;s31;s31;/rC:-3.1683,3.3213,1.2912;-4.2343,-1.0802,-1.5892;1.8131,3.1139,1.5313;6.8362,-.0038,.2142;6.1119,-1.9826,.5988;6.1093,-1.2328,-1.4069;-3.6851,-1.7026,-2.7761;-5.3281,-.1428,-1.705;-3.8555,.4364,.9276;2.3571,2.0258,-1.3396;1.6646,-.7747,2.1455;-4.609,-2.203,-.5019;-2.8802,-.2431,-.993;2.0282,.6469,.4172;4.0899,.6961,-.7127;-3.6808,-3.335,-.3057;-4.3497,-4.6379,-.7139;-3.1496,-3.3739,1.1183;-5.7165,-2.0348,.4272;.7574,1.246,.6154;-1.6521,1.2012,.4909;-2.9035,.4512,.1819;-.4148,.6037,.2709;2.8015,1.1766,-.6028;4.5108,-.3429,.0797;2.4138,-.3743,1.2816;.6843,2.5036,1.1878;3.7399,-.883,1.0356;-1.6862,2.4786,1.0535;-.5191,3.1403,1.3963;4.9065,1.3117,-1.7636;5.906,-.8953,-.1335;-2.8287,-3.1774,-.968;-4.706,-4.5893,-1.743;-3.6349,-5.4587,-.6452;-5.1936,-4.8853,-.0683;-2.3893,-4.1514,1.1974;-3.9284,-3.6053,1.846;-2.6849,-2.428,1.3996;-6.2698,-2.971,.4867;-6.4059,-1.2752,.0745;-5.3801,-1.7594,1.4251;-2.1288,-.1047,-1.6609;-.3575,-.387,-.1628;4.0785,-1.6963,1.6574;-.5408,4.1347,1.822;4.8072,.7732,-2.704;5.9477,1.363,-1.4704;4.5731,2.3323,-1.9102; 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 1759 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 256 Dim 1252 ENuc 3860.4707924513 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 7.601e-06 Time for diagonalization 0.549 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.270 sec Total time needed 0.826 sec 17 16 9 9 9 9 8 8 8 8 8 7 7 7 7 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 1 483.71731279999983 AuxInfo=1/0/N:17,18,31,19,23,30,28,16,21,29,27,20,25,26,22,24,32,1,3,4,5,6,13,15,12,14,11,9,10,7,8,2/E:(1,2)(20,21,22)(30,31)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,27.1,28.1,29.1,30.1,31.1/rA:49nClSFFFFO1O1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;;;;s2;s2;;;s12;s16;s16;s12;s14;;s9s13s21;s20s21;s10s14s15;s15;s11s14;s3s20;s25s26;s1s21;s27s29;s15;s4s5s6s25;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s13;s23;s28;s30;s31;s31;s31;/rC:-3.1683,3.3213,1.2912;-4.2343,-1.0802,-1.5892;1.8131,3.1139,1.5313;6.8362,-.0038,.2142;6.1119,-1.9826,.5988;6.1093,-1.2328,-1.407;-3.6851,-1.7026,-2.7761;-5.3281,-.1428,-1.705;-3.8555,.4364,.9276;2.3571,2.0258,-1.3396;1.6646,-.7747,2.1455;-4.609,-2.203,-.5019;-2.8802,-.2431,-.993;2.0282,.6469,.4172;4.0899,.6961,-.7127;-3.6808,-3.335,-.3057;-4.3497,-4.6379,-.7139;-3.1496,-3.3739,1.1183;-5.7165,-2.0348,.4272;.7574,1.246,.6154;-1.6521,1.2012,.4909;-2.9035,.4512,.1819;-.4148,.6037,.2709;2.8015,1.1766,-.6028;4.5108,-.3429,.0797;2.4138,-.3743,1.2816;.6843,2.5036,1.1878;3.7399,-.883,1.0356;-1.6862,2.4786,1.0535;-.5191,3.1403,1.3963;4.9065,1.3117,-1.7636;5.906,-.8953,-.1335;-2.8287,-3.1774,-.968;-4.706,-4.5893,-1.743;-3.6349,-5.4587,-.6452;-5.1936,-4.8853,-.0683;-2.3893,-4.1514,1.1974;-3.9284,-3.6053,1.846;-2.6849,-2.428,1.3996;-6.2698,-2.971,.4867;-6.4059,-1.2752,.0745;-5.3801,-1.7594,1.4251;-2.1288,-.1048,-1.6609;-.3575,-.387,-.1628;4.0785,-1.6963,1.6574;-.5408,4.1347,1.822;4.8072,.7732,-2.704;5.9477,1.363,-1.4704;4.5731,2.3323,-1.9102; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 483.71731279999983 AuxInfo=1/0/N:17,18,31,19,23,30,28,16,21,29,27,20,25,26,22,24,32,1,3,4,5,6,13,15,12,14,11,9,10,7,8,2/E:(1,2)(20,21,22)(30,31)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,27.1,28.1,29.1,30.1,31.1/rA:49nClSFFFFO1O1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;;;;s2;s2;;;s12;s16;s16;s12;s14;;s9s13s21;s20s21;s10s14s15;s15;s11s14;s3s20;s25s26;s1s21;s27s29;s15;s4s5s6s25;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s13;s23;s28;s30;s31;s31;s31;/rC:-3.1683,3.3213,1.2912;-4.2343,-1.0802,-1.5892;1.8131,3.1139,1.5313;6.8362,-.0038,.2142;6.1119,-1.9826,.5988;6.1093,-1.2328,-1.4069;-3.6851,-1.7026,-2.7761;-5.3281,-.1428,-1.705;-3.8555,.4364,.9276;2.3571,2.0258,-1.3396;1.6646,-.7747,2.1455;-4.609,-2.203,-.5019;-2.8802,-.2431,-.993;2.0282,.6469,.4172;4.0899,.6961,-.7127;-3.6808,-3.335,-.3057;-4.3497,-4.6379,-.7139;-3.1496,-3.3739,1.1183;-5.7165,-2.0348,.4272;.7574,1.246,.6154;-1.6521,1.2012,.4909;-2.9035,.4512,.1819;-.4148,.6037,.2709;2.8015,1.1766,-.6028;4.5108,-.3429,.0797;2.4138,-.3743,1.2816;.6843,2.5036,1.1878;3.7399,-.883,1.0356;-1.6862,2.4786,1.0535;-.5191,3.1403,1.3963;4.9065,1.3117,-1.7636;5.906,-.8953,-.1335;-2.8287,-3.1774,-.968;-4.706,-4.5893,-1.743;-3.6349,-5.4587,-.6452;-5.1936,-4.8853,-.0683;-2.3893,-4.1514,1.1974;-3.9284,-3.6053,1.846;-2.6849,-2.428,1.3996;-6.2698,-2.971,.4867;-6.4059,-1.2752,.0745;-5.3801,-1.7594,1.4251;-2.1288,-.1047,-1.6609;-.3575,-.387,-.1628;4.0785,-1.6963,1.6574;-.5408,4.1347,1.822;4.8072,.7732,-2.704;5.9477,1.363,-1.4704;4.5731,2.3323,-1.9102; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S F O N C H 2.3800 2.4900 1.7300 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2748 GEPOL Volume 3044.4854 GEPOL Surface-area 1636.2694 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -2511.23198833 3860.47079245 -6371.70278079 -11134.99799501 4763.29521423 -0.05314733 -5014.55157599 2503.31958766 2.00316076 128.000088683205 128.000088683205 256.000177366411 -187.679110990359 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5615 -2426.8786 -675.9454 -675.9331 -675.9254 -675.5064 -523.6476 -523.5983 -523.2690 -523.2667 -523.2386 -394.9081 -394.7305 -394.0160 -393.6909 -287.3348 -284.2672 -283.4917 -283.4674 -282.8934 -282.6013 -282.2907 -281.6394 -280.9366 -280.9265 -280.8233 -280.7259 -280.5485 -280.4839 -280.3328 -279.2448 -279.2115 -260.8342 -224.4207 -199.6765 -199.4350 -199.4166 -168.7819 -168.7251 -168.6853 -39.8644 -37.4879 -37.2915 -37.2725 -34.3751 -33.4115 -32.4849 -32.4189 -31.0678 -30.5588 -29.8024 -29.2274 -28.7923 -28.2441 -26.6842 -26.0296 -24.9163 -24.6193 -24.4986 -23.3701 -23.1179 -22.9712 -21.9075 -21.8587 -21.7085 -21.2363 -20.8807 -20.3650 -20.0704 -19.9316 -19.8249 -19.4351 -18.9956 -18.6819 -18.2507 -18.1257 -17.8913 -17.6508 -17.2720 -16.8601 -16.8092 -16.5184 -16.3662 -16.2827 -16.2215 -15.9641 -15.8596 -15.5875 -15.4768 -15.3920 -15.3294 -15.2250 -15.1126 -15.0715 -14.9943 -14.9433 -14.8026 -14.7905 -14.6382 -14.5835 -14.3894 -14.2634 -14.0468 -13.9093 -13.8144 -13.6153 -13.5052 -13.2122 -13.1389 -12.9011 -12.7435 -12.6320 -12.3258 -12.2474 -12.1998 -12.0907 -11.9295 -11.6556 -11.4183 -11.3888 -11.0067 -10.9069 -10.6229 -10.4474 -9.9727 -9.6189 -9.5068 -9.4462 0.1116 0.4293 0.8046 1.9590 2.5014 2.7701 3.0637 3.4746 3.6363 4.0813 4.0822 4.1906 4.2503 4.3616 4.5783 4.6312 4.6571 4.6862 4.8277 4.8769 5.0917 5.2742 5.2859 5.4836 5.5340 5.6105 5.6368 5.7565 5.9574 6.0525 6.0744 6.1405 6.2443 6.2671 6.4113 6.5337 6.6409 6.7314 6.7758 6.8613 6.9519 7.1204 7.3074 7.3816 7.6385 7.6895 7.7888 7.8848 8.0809 8.1282 8.2178 8.3406 8.4447 8.5386 8.7320 8.7995 8.8790 8.9540 9.0196 9.0423 9.1791 9.2725 9.3139 9.4900 9.5335 9.6953 9.8446 9.9511 10.0619 10.0844 10.1250 10.1772 10.4203 10.5006 10.7166 10.7991 10.8786 11.0065 11.1723 11.2227 11.2971 11.3842 11.5088 11.5811 11.6936 11.7169 11.9417 12.0367 12.1508 12.1644 12.3165 12.3889 12.5232 12.6213 12.7360 12.7598 12.8143 12.9036 13.0889 13.1688 13.2114 13.2804 13.3955 13.5617 13.7148 13.7769 13.9066 13.9643 13.9930 14.0603 14.1407 14.3416 14.4319 14.5015 14.5824 14.6391 14.6806 14.7004 14.8621 14.9119 14.9810 15.1015 15.1778 15.2670 15.2843 15.5212 15.5431 15.6759 15.8196 15.9016 15.9172 16.0557 16.1310 16.2807 16.3914 16.5610 16.7223 16.7706 16.8690 16.9601 17.0372 17.1214 17.2750 17.3526 17.5522 17.7204 17.7545 17.8105 18.0733 18.1216 18.2873 18.2988 18.4438 18.4915 18.5878 18.7176 18.7886 18.8829 19.0081 19.1068 19.2311 19.5896 19.6792 19.7437 19.7927 20.0737 20.2755 20.4560 20.7194 20.7647 20.8055 20.9370 21.1036 21.1375 21.3196 21.4241 21.6007 21.7597 21.8565 21.9505 22.0453 22.2026 22.3457 22.4727 22.5063 22.5483 22.6404 22.7705 22.9334 23.0728 23.2540 23.3063 23.5342 23.7700 23.9064 23.9452 24.1188 24.1822 24.3544 24.4988 24.5234 24.6840 24.8007 24.9215 24.9503 25.0780 25.2018 25.2891 25.3744 25.6233 25.6642 25.8531 26.0562 26.1432 26.3822 26.4242 26.5408 26.6934 26.7593 26.8171 26.8685 27.0869 27.1698 27.2717 27.4990 27.6224 27.7281 27.8146 28.0955 28.2325 28.3355 28.3492 28.5371 28.5884 28.6246 29.0391 29.0562 29.1987 29.2846 29.4004 29.5747 29.7484 29.7900 29.9309 30.1141 30.2006 30.2653 30.3308 30.4995 30.7440 30.8179 31.0515 31.1812 31.3488 31.4891 31.6185 31.6572 31.8543 32.0960 32.1622 32.2936 32.3687 32.4921 32.6341 32.7311 32.9723 33.0513 33.0892 33.2323 33.3204 33.5008 33.6451 33.8792 34.0462 34.2771 34.4908 34.7421 34.9408 35.0366 35.1664 35.3033 35.5465 35.7042 35.9168 35.9583 36.0928 36.2870 36.3685 36.4878 36.7109 36.7776 36.9815 37.1940 37.3261 37.4904 37.6515 37.8130 37.8666 37.9959 38.1387 38.2161 38.2877 38.4202 38.5309 38.5965 38.7173 39.0928 39.1587 39.2095 39.4830 39.7022 39.9428 40.1229 40.2287 40.4216 40.5205 40.7633 40.8474 40.8923 41.1608 41.2632 41.4595 41.6390 41.7156 41.8970 41.9964 42.1249 42.2412 42.3861 42.4863 42.6451 42.8864 43.0184 43.1032 43.2964 43.4160 43.4914 43.6452 43.6848 43.7749 44.0243 44.0951 44.2967 44.4744 44.6069 44.6519 44.8068 44.9101 45.0065 45.0528 45.2516 45.3429 45.4401 45.4532 45.6052 45.7949 45.9257 46.0068 46.1318 46.2932 46.4074 46.6434 46.6643 46.7740 47.1999 47.2060 47.3988 47.6857 47.7515 47.8993 48.0980 48.3051 48.5637 48.6728 48.9189 48.9979 49.2125 49.3993 49.4902 49.6574 49.8286 50.2243 50.3438 50.5236 50.5842 50.7390 50.9328 51.1281 51.1893 51.3836 51.5952 51.7413 51.9462 52.1025 52.2753 52.4165 52.5688 52.6782 52.9125 53.2069 53.3527 53.5911 53.8576 53.9742 54.1436 54.2036 54.2827 54.6466 55.0448 55.2399 55.5252 55.6937 55.7567 55.9570 56.1586 56.2986 56.7370 56.9461 57.1394 57.2280 57.3960 57.5500 57.5722 57.7341 57.8736 58.0750 58.3509 58.5412 58.6962 58.7368 58.9510 59.3188 59.4768 59.5750 59.8492 59.9711 60.0965 60.2363 60.3560 60.5361 60.6099 60.7121 61.0317 61.3899 61.4611 61.6660 61.8115 62.1358 62.3512 62.3888 62.4719 62.6037 62.8007 62.9449 63.1854 63.4195 63.6398 63.8485 63.9644 64.0037 64.2433 64.3780 64.4938 64.7395 65.1124 65.2390 65.2493 65.3603 65.7102 65.8673 65.8869 66.1274 66.2726 66.4041 66.6778 66.7295 66.8837 67.0009 67.1091 67.2022 67.3323 67.7262 67.8400 67.9799 68.2401 68.5599 68.6707 68.8227 69.1845 69.4044 69.6494 69.9095 70.2513 70.3519 70.4366 70.6604 70.7721 71.0783 71.3136 71.5264 71.6845 71.9263 71.9294 72.4009 72.4927 72.7347 72.7625 73.0226 73.2244 73.4108 73.6429 73.8891 74.1741 74.3843 74.4597 74.8267 75.1375 75.3475 75.4782 76.0528 76.2689 76.5022 76.6155 76.7872 76.9230 77.0264 77.2924 77.3848 77.6591 77.8109 77.8539 78.1109 78.2193 78.4542 78.6211 78.7654 79.0621 79.1419 79.2108 79.3601 79.4502 79.7806 79.8202 79.8269 79.9743 80.1197 80.2161 80.4055 80.4853 80.6593 80.6997 80.7270 80.8209 81.0295 81.0735 81.2621 81.3950 81.5831 81.7840 81.8503 81.9786 82.1245 82.2262 82.3920 82.5897 82.7716 82.9666 83.0494 83.2424 83.2659 83.4206 83.5505 83.7272 83.9589 83.9918 84.0724 84.1899 84.3491 84.6783 84.7374 84.8260 84.9186 85.0748 85.2243 85.3539 85.4988 85.5741 85.6741 85.9460 85.9903 86.0665 86.2919 86.3824 86.4658 86.6705 86.7322 86.8079 87.0921 87.1426 87.2736 87.3529 87.4944 87.6740 87.8123 87.9383 88.2044 88.3052 88.3706 88.4662 88.4877 88.8923 88.9281 89.0517 89.1081 89.3311 89.3406 89.5279 89.6008 89.6834 89.8006 89.9346 90.0500 90.2116 90.4366 90.6055 90.6246 90.7806 90.8687 91.0109 91.1146 91.4111 91.5422 91.5689 91.9336 91.9965 92.1388 92.1777 92.4490 92.4889 92.6923 92.7872 92.8760 92.9625 93.1056 93.4154 93.6137 93.6908 93.8567 94.1309 94.1792 94.3502 94.5206 94.7320 94.7799 94.8983 94.9938 95.1400 95.2156 95.2624 95.4128 95.5208 95.8186 95.9758 96.1503 96.3134 96.4376 96.5115 96.6241 96.6517 96.9973 97.2155 97.2276 97.4633 97.5820 97.6356 97.8240 97.9283 98.2556 98.2782 98.3775 98.4267 98.6094 98.6617 99.1449 99.3075 99.4653 99.7225 99.7599 99.8668 99.9147 100.0820 100.4330 100.6246 100.7333 100.9563 101.2203 101.3919 101.6388 101.7442 101.8734 101.9021 102.0925 102.1624 102.5291 102.6673 102.9791 103.0183 103.2196 103.3901 103.4545 103.8973 103.9002 104.1968 104.3335 104.3902 104.6115 104.7914 104.9523 105.0411 105.1374 105.3994 105.5122 106.0409 106.1204 106.2132 106.2898 106.4667 106.6404 106.9785 107.1864 107.2632 107.4608 107.8433 108.0114 108.0873 108.4102 108.5298 108.5857 108.9661 109.1015 109.3534 109.4832 109.5351 109.7809 110.0042 110.2037 110.4179 110.5053 110.6721 110.7617 111.0757 111.1229 111.4843 111.5478 111.8101 111.9640 112.1940 112.2855 112.4395 112.6450 112.8633 112.8942 113.2554 113.4498 113.5379 113.6129 113.8410 113.8817 114.1153 114.2002 114.3414 114.4520 114.7214 114.8135 114.8503 115.0979 115.2410 115.2809 115.5717 115.6690 115.7691 116.0312 116.1359 116.2109 116.4994 116.5965 116.7657 116.8829 116.9355 117.2474 117.4096 117.4754 117.6874 117.8096 118.0502 118.2619 118.4580 118.6064 118.7988 119.1285 119.1923 119.4002 119.7109 119.8416 120.0001 120.1160 120.1868 120.3693 120.4292 120.6783 121.0297 121.1347 121.3146 121.7081 121.7765 122.1112 122.1503 122.4450 122.6486 123.0602 123.4351 123.5788 123.6512 124.1166 124.2111 124.4632 124.8047 125.0360 125.1810 125.4167 125.7148 126.0963 126.2435 126.4688 126.9822 127.4568 127.6851 128.0302 128.1324 128.5758 128.8478 129.2243 129.8346 130.0915 130.2271 130.3528 130.7298 130.9018 131.6499 131.9861 132.1494 132.3939 132.5902 132.7431 132.9981 133.2558 133.3482 133.6490 133.8970 134.1110 134.3896 134.6733 134.9259 135.0252 135.3944 135.5433 135.9144 136.1506 136.6474 136.7481 137.0786 137.4248 137.6340 138.1665 138.4985 138.6628 138.8770 138.9580 139.5283 139.7282 140.1014 140.2632 140.6390 140.8938 141.1612 141.3290 141.4932 142.0265 142.0881 142.1506 142.2738 142.3851 142.4389 142.4933 142.8082 142.8811 142.9522 143.2519 143.3739 143.5059 143.8260 143.9138 144.3084 144.4583 144.7024 144.8191 144.9330 145.0840 145.3194 145.4268 145.5471 145.7577 145.8458 145.9872 146.3025 146.3539 146.5603 146.8708 146.9378 147.0359 147.3322 147.9069 147.9620 148.0857 148.3679 148.3940 148.6034 148.8982 149.3365 149.3714 149.5804 149.7186 149.9493 149.9763 150.0722 150.4976 150.5196 150.8058 150.9218 151.0341 151.2432 151.3474 151.6663 151.7702 152.1969 152.4280 152.6712 152.7853 152.8058 153.2554 153.4253 153.6626 153.8319 153.9441 154.1959 154.4039 154.7544 154.9794 155.3414 155.5179 155.5401 155.8883 156.1097 156.4241 156.6524 156.8858 157.1791 157.3886 157.6983 157.9375 158.0645 158.2970 159.0347 159.3444 159.9776 160.3164 160.4318 160.5209 160.7688 161.1488 161.7803 162.6669 163.4318 163.7266 163.8726 165.6103 165.7916 166.2479 166.6307 167.3188 169.1602 170.1208 170.5308 172.2266 172.8916 174.5988 175.7640 175.8492 175.9552 176.9654 177.1076 177.6268 177.8310 178.2068 178.4220 179.1833 179.6090 182.7859 183.1037 185.1708 185.2107 185.5756 186.2221 186.9714 187.6882 187.7298 188.0393 188.1250 188.1802 188.3975 188.4309 188.5251 188.6339 188.8837 188.9054 188.9737 189.0374 189.2169 189.3964 189.5976 189.8653 191.2597 191.8672 192.1810 192.4343 192.5191 192.9013 194.1742 194.3052 195.2339 195.7155 195.9755 196.0209 196.0646 196.5677 196.9123 198.1280 198.5369 199.7203 201.3432 202.6216 203.0079 204.8680 205.9327 206.8182 209.0797 210.0130 210.0615 211.6406 215.0921 217.8296 222.0321 223.4778 223.7967 227.4621 227.4824 228.5050 228.7704 229.8928 230.0509 232.2853 233.3170 235.2168 235.8133 238.9279 240.7678 241.0192 241.5505 244.1721 245.8005 246.8230 247.1539 247.7131 248.8147 250.1571 251.1144 259.5439 265.3364 275.8879 294.9784 298.1253 313.0325 613.4903 623.4073 624.4984 625.7530 626.1961 631.1343 633.3900 634.3446 634.7900 637.4254 642.5431 644.1713 645.6339 646.5882 647.2952 649.9107 650.1679 651.4330 715.5527 892.6980 897.3552 902.8098 907.2297 1191.7159 1199.6873 1200.0013 1200.3826 1200.8708 1558.6216 1559.8268 1564.7563 1565.0726 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 Cl S F F F F O O O O O N N N N 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 -0.040984 0.849845 -0.198079 -0.160928 -0.157531 -0.160633 -0.517862 -0.495326 -0.425547 -0.460933 -0.457997 -0.140000 -0.156018 -0.076452 -0.099960 0.063553 -0.256994 -0.275652 -0.183950 -0.016393 0.089334 0.268019 -0.128288 0.412903 0.008978 0.345548 0.258227 -0.151536 0.058608 -0.144788 -0.190308 0.535451 0.072196 0.094513 0.096094 0.088708 0.102918 0.095025 0.098742 0.118557 0.126666 0.106801 0.195830 0.148701 0.138576 0.135260 0.139619 0.130467 0.117022 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 Cl S F F F F O O O O O N N N N 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 17.0410 15.1502 9.1981 9.1609 9.1575 9.1606 8.5179 8.4953 8.4255 8.4609 8.4580 7.1400 7.1560 7.0765 7.1000 5.9364 6.2570 6.2757 6.1840 6.0164 5.9107 5.7320 6.1283 5.5871 5.9910 5.6545 5.7418 6.1515 5.9414 6.1448 6.1903 5.4645 0.9278 0.9055 0.9039 0.9113 0.8971 0.9050 0.9013 0.8814 0.8733 0.8932 0.8042 0.8513 0.8614 0.8647 0.8604 0.8695 0.8830 17.0000 16.0000 9.0000 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 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 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 -0.0410 0.8498 -0.1981 -0.1609 -0.1575 -0.1606 -0.5179 -0.4953 -0.4255 -0.4609 -0.4580 -0.1400 -0.1560 -0.0765 -0.1000 0.0636 -0.2570 -0.2757 -0.1840 -0.0164 0.0893 0.2680 -0.1283 0.4129 0.0090 0.3455 0.2582 -0.1515 0.0586 -0.1448 -0.1903 0.5355 0.0722 0.0945 0.0961 0.0887 0.1029 0.0950 0.0987 0.1186 0.1267 0.1068 0.1958 0.1487 0.1386 0.1353 0.1396 0.1305 0.1170 1.2748 6.0539 1.1077 1.1462 1.1540 1.1507 1.9660 1.9944 2.0648 2.0586 2.0554 3.0207 3.1364 3.1172 3.3662 3.8981 3.9241 3.9165 3.9124 3.6495 3.6007 4.2291 4.0616 4.2299 3.9760 4.2170 4.1205 3.8700 3.9514 4.0271 3.8574 4.4196 1.0208 1.0142 1.0045 1.0041 1.0058 0.9976 1.0079 0.9890 1.0124 0.9906 1.0094 1.0187 1.0214 1.0163 0.9879 1.0067 1.0108 1.2748 6.0539 1.1077 1.1462 1.1540 1.1507 1.9660 1.9944 2.0648 2.0586 2.0554 3.0207 3.1364 3.1172 3.3662 3.8981 3.9241 3.9165 3.9124 3.6495 3.6007 4.2291 4.0616 4.2299 3.9760 4.2170 4.1205 3.8700 3.9514 4.0271 3.8574 4.4196 1.0208 1.0142 1.0045 1.0041 1.0058 0.9976 1.0079 0.9890 1.0124 0.9906 1.0094 1.0187 1.0214 1.0163 0.9879 1.0067 1.0108 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.1348 1.8496 1.8725 1.2092 0.9234 1.0465 1.1270 1.1505 1.1315 1.9458 1.8981 1.8996 0.8753 0.8864 1.2176 0.9359 0.8248 1.1420 1.0904 1.1578 1.2117 0.8927 0.9670 0.9457 1.0044 0.9911 0.9931 0.9823 0.9922 0.9817 0.9917 0.9723 0.9726 0.9882 1.4315 1.3833 0.9090 1.4136 1.3148 0.9462 1.6617 0.9844 1.1286 1.4793 0.9634 1.3887 0.9686 0.9758 0.9691 0.9719 0 28 1 6 1 7 1 11 1 12 2 26 3 31 4 31 5 31 8 21 9 23 10 25 11 15 11 18 12 21 12 42 13 19 13 23 13 25 14 23 14 24 14 30 15 16 15 17 15 32 16 33 16 34 16 35 17 36 17 37 17 38 18 39 18 40 18 41 19 22 19 26 20 21 20 22 20 28 22 43 24 27 24 31 25 27 26 29 27 44 28 29 29 45 30 46 30 47 30 48 -0.028852980 -2511.260841315292 -40.03762 43.39261 3.35499 -30.80254 29.51051 -1.29203 -4.15390 4.31005 0.15615 3.59857 9.14683