Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl S O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 1 2 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 419.7277999999997 AuxInfo=1/0/N:29,16,12,11,18,17,27,28,13,14,23,10,24,22,20,19,25,15,26,21,1,6,5,7,8,9,4,3,2/E:(25,26)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:52nClSOOO1OO1O1O1CCCCCC3CCCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3;s10;s11;s3s12;s4s10;;;s16;s16;s5s15s17;s6s15s18;s7s15;;s4s22;s21;s2s22;s1s22s24;s24;s25s27;s2;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s23;s23;s27;s28;s29;s29;s29;s6;/rC:.8862,.1848,-1.5609;-4.0436,-1.4093,.3054;-1.6146,5.2566,-.2932;-1.6614,1.6559,-.2991;1.5478,-.237,1.6807;4.5768,-2.876,-.7349;2.1497,-3.3564,-.9168;-4.6363,-1.1604,-1.0064;-4.507,-2.5761,1.0519;-1.3706,3.9515,.2188;.1201,3.8984,.558;.7099,4.9448,-.381;-.3981,5.9818,-.4091;-1.7929,2.9483,-.8443;2.9525,-1.5327,.3167;4.9887,.4107,.7074;3.8227,.4318,1.6778;5.4179,-1.0215,.4443;2.6669,-.4328,1.2404;4.2675,-1.8456,-.0112;1.9045,-2.3419,-.2558;-1.5011,-.6472,-.6008;-2.0354,.6317,-1.1884;.4555,-2.0107,-.0878;-2.2665,-1.567,.1243;-.1339,-.9009,-.6798;-.343,-2.9096,.5978;-1.7016,-2.6855,.7156;-4.2731,.0141,1.3403;-1.9872,3.7953,1.1116;.2803,4.1885,1.5985;.5481,2.9044,.4276;.8814,4.5275,-1.3757;1.6543,5.3574,-.0269;-.2948,6.6832,.428;-.4213,6.5675,-1.3309;-2.8318,3.1434,-1.1444;-1.1684,3.0558,-1.7433;4.7026,.8857,-.2339;5.8261,.9803,1.1093;3.449,1.4442,1.8397;4.148,.0601,2.6569;5.8139,-1.4761,1.3602;6.2126,-1.0801,-.3012;-3.1164,.6064,-1.335;-1.6042,.7875,-2.1843;.096,-3.7856,1.0563;-2.3066,-3.3895,1.2681;-3.8154,-.1731,2.3098;-5.3484,.1513,1.4612;-3.8389,.9043,.8921;3.7252,-3.3553,-.9672; 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 1678 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 232 Dim 1243 ENuc 3355.5070522231 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 4.140e-06 Time for diagonalization 0.533 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.267 sec Total time needed 0.807 sec 17 16 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 419.7277999999997 AuxInfo=1/0/N:29,16,12,11,18,17,27,28,13,14,23,10,24,22,20,19,25,15,26,21,1,6,5,7,8,9,4,3,2/E:(25,26)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:52nClSOOO1OO1O1O1CCCCCC3CCCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3;s10;s11;s3s12;s4s10;;;s16;s16;s5s15s17;s6s15s18;s7s15;;s4s22;s21;s2s22;s1s22s24;s24;s25s27;s2;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s23;s23;s27;s28;s29;s29;s29;s6;/rC:.8862,.1848,-1.5609;-4.0436,-1.4093,.3054;-1.6146,5.2566,-.2932;-1.6614,1.6559,-.2991;1.5478,-.237,1.6807;4.5768,-2.876,-.7349;2.1497,-3.3564,-.9168;-4.6363,-1.1604,-1.0064;-4.507,-2.5761,1.0519;-1.3706,3.9515,.2188;.1201,3.8984,.558;.7099,4.9448,-.381;-.3981,5.9818,-.4091;-1.7929,2.9483,-.8443;2.9525,-1.5327,.3167;4.9887,.4107,.7074;3.8227,.4318,1.6778;5.4179,-1.0215,.4443;2.6669,-.4328,1.2404;4.2675,-1.8456,-.0112;1.9045,-2.3419,-.2558;-1.5011,-.6472,-.6008;-2.0354,.6317,-1.1884;.4555,-2.0107,-.0878;-2.2665,-1.567,.1243;-.1339,-.9009,-.6798;-.343,-2.9096,.5978;-1.7016,-2.6855,.7156;-4.2731,.0141,1.3403;-1.9872,3.7953,1.1116;.2803,4.1885,1.5985;.5481,2.9044,.4276;.8814,4.5275,-1.3757;1.6543,5.3574,-.0269;-.2948,6.6832,.428;-.4213,6.5675,-1.3309;-2.8318,3.1434,-1.1444;-1.1684,3.0558,-1.7433;4.7026,.8857,-.2339;5.8261,.9803,1.1093;3.449,1.4442,1.8396;4.148,.0601,2.6569;5.8139,-1.4761,1.3602;6.2126,-1.0801,-.3012;-3.1164,.6064,-1.335;-1.6042,.7875,-2.1843;.096,-3.7856,1.0563;-2.3066,-3.3895,1.2681;-3.8154,-.1731,2.3098;-5.3484,.1513,1.4612;-3.8389,.9043,.8921;3.7252,-3.3553,-.9672; 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" 419.7277999999997 AuxInfo=1/0/N:29,16,12,11,18,17,27,28,13,14,23,10,24,22,20,19,25,15,26,21,1,6,5,7,8,9,4,3,2/E:(25,26)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:52nClSOOO1OO1O1O1CCCCCC3CCCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3;s10;s11;s3s12;s4s10;;;s16;s16;s5s15s17;s6s15s18;s7s15;;s4s22;s21;s2s22;s1s22s24;s24;s25s27;s2;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s23;s23;s27;s28;s29;s29;s29;s6;/rC:.8862,.1848,-1.5609;-4.0436,-1.4093,.3054;-1.6146,5.2566,-.2932;-1.6614,1.6559,-.2991;1.5478,-.237,1.6807;4.5768,-2.876,-.7349;2.1497,-3.3564,-.9168;-4.6363,-1.1604,-1.0064;-4.507,-2.5761,1.0519;-1.3706,3.9515,.2188;.1201,3.8984,.558;.7099,4.9448,-.381;-.3981,5.9818,-.4091;-1.7929,2.9483,-.8443;2.9525,-1.5327,.3167;4.9887,.4107,.7074;3.8227,.4318,1.6778;5.4179,-1.0215,.4443;2.6669,-.4328,1.2404;4.2675,-1.8456,-.0112;1.9045,-2.3419,-.2558;-1.5011,-.6472,-.6008;-2.0354,.6317,-1.1884;.4555,-2.0107,-.0878;-2.2665,-1.567,.1243;-.1339,-.9009,-.6798;-.343,-2.9096,.5978;-1.7016,-2.6855,.7156;-4.2731,.0141,1.3403;-1.9872,3.7953,1.1116;.2803,4.1885,1.5985;.5481,2.9044,.4276;.8814,4.5275,-1.3757;1.6543,5.3574,-.0269;-.2948,6.6832,.428;-.4213,6.5675,-1.3309;-2.8318,3.1434,-1.1444;-1.1684,3.0558,-1.7433;4.7026,.8857,-.2339;5.8261,.9803,1.1093;3.449,1.4442,1.8397;4.148,.0601,2.6569;5.8139,-1.4761,1.3602;6.2126,-1.0801,-.3012;-3.1164,.6064,-1.335;-1.6042,.7875,-2.1843;.096,-3.7856,1.0563;-2.3066,-3.3895,1.2681;-3.8154,-.1731,2.3098;-5.3484,.1513,1.4612;-3.8389,.9043,.8921;3.7252,-3.3553,-.9672; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S O C H 2.3800 2.4900 1.6280 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 2880 GEPOL Volume 2847.0365 GEPOL Surface-area 1511.7374 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.9s -2161.10801791 3355.50705222 -5516.61507013 -9641.31137804 4124.69630790 -0.04883887 -4315.17119291 2154.06317500 2.00327049 116.000076990673 116.000076990673 232.000153981346 -162.931429282505 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.5474 -2425.8883 -524.8736 -523.7612 -523.7418 -523.3800 -523.3629 -523.3428 -522.9545 -282.9260 -282.9063 -282.3261 -281.9951 -281.1821 -281.1424 -281.0040 -280.8506 -280.8502 -280.7001 -280.5850 -280.4252 -280.4105 -280.3529 -280.0210 -280.0045 -279.7426 -279.6966 -279.3623 -279.3553 -260.8220 -223.6268 -199.6600 -199.4223 -199.4099 -167.9360 -167.9102 -167.9060 -33.5024 -33.5003 -32.1990 -31.8793 -31.6802 -31.4556 -30.6045 -28.2880 -26.6810 -26.3820 -25.4296 -24.6229 -24.4651 -24.3237 -23.9359 -23.7019 -23.3679 -22.3058 -21.7670 -20.8724 -20.7975 -19.8613 -19.6403 -19.5591 -19.0930 -18.8094 -18.5122 -18.3717 -17.5619 -17.2025 -16.9065 -16.7068 -16.4408 -16.3616 -16.2845 -16.1424 -15.9995 -15.8052 -15.6188 -15.4877 -15.2820 -15.0957 -14.9342 -14.7890 -14.6222 -14.5949 -14.4671 -14.3781 -14.3475 -14.2025 -13.9787 -13.8510 -13.6956 -13.5701 -13.4086 -13.2843 -12.9925 -12.7502 -12.5733 -12.3368 -12.2185 -12.1466 -12.0571 -12.0404 -11.8257 -11.7456 -11.6904 -11.4725 -11.3135 -11.2025 -11.1842 -10.9353 -10.5982 -9.9932 -9.8604 -9.6377 -9.4827 -9.4802 -9.2581 -0.0260 0.6226 0.8573 1.3574 2.6834 3.1198 3.3189 3.5952 3.7727 3.8218 3.9544 4.1227 4.2250 4.2595 4.3423 4.5195 4.5942 4.7210 4.7889 4.8107 4.9208 4.9599 5.1542 5.2991 5.4256 5.5038 5.5392 5.6404 5.7455 5.8062 5.8996 6.0445 6.1688 6.2582 6.3931 6.4491 6.5161 6.6596 6.6765 6.7499 6.9188 7.0417 7.3393 7.3711 7.4410 7.6199 7.7199 7.7594 7.8747 7.9322 8.0208 8.1172 8.2625 8.3653 8.4635 8.5030 8.5483 8.7105 8.8643 8.9699 9.0061 9.1161 9.2210 9.2726 9.3961 9.6300 9.7295 9.8412 10.0305 10.1185 10.2027 10.3015 10.4547 10.5022 10.5484 10.6925 10.7651 10.9199 11.0319 11.1272 11.1944 11.2983 11.4902 11.5145 11.6183 11.6474 11.7485 11.9463 12.0748 12.1207 12.2881 12.3210 12.4521 12.5320 12.6084 12.6870 12.8189 12.8851 12.9985 13.0637 13.1952 13.2777 13.4121 13.4835 13.5576 13.6033 13.6452 13.7795 13.8061 13.8356 14.0489 14.0798 14.2109 14.2540 14.3454 14.4028 14.4376 14.4938 14.5253 14.6232 14.6536 14.7668 14.7945 14.9047 14.9466 14.9910 15.0689 15.1443 15.2175 15.3030 15.4605 15.5232 15.5631 15.6819 15.8270 15.9078 16.0424 16.1746 16.2334 16.3295 16.4003 16.5559 16.5985 16.7835 16.8534 17.0687 17.0974 17.3093 17.3775 17.5502 17.6610 17.7871 17.9043 18.0148 18.1884 18.2722 18.3383 18.4243 18.5595 18.8296 18.9118 19.0153 19.2055 19.2517 19.5530 19.6089 19.7984 19.9347 20.0133 20.0933 20.1777 20.2086 20.4440 20.6485 20.6753 20.8339 20.9948 21.0992 21.3337 21.4837 21.5781 21.6738 21.8339 21.9963 22.1267 22.2836 22.4759 22.6340 22.7657 22.8823 23.0565 23.2121 23.2826 23.3481 23.5376 23.6115 23.7059 23.7954 24.0535 24.0795 24.2701 24.2921 24.3261 24.5179 24.6001 24.7694 24.9550 25.0100 25.0992 25.1978 25.2900 25.4728 25.5476 25.6681 25.7862 25.9207 25.9898 26.1125 26.3115 26.3860 26.5481 26.6729 26.7297 26.8849 26.9494 27.0956 27.2322 27.3126 27.4489 27.4834 27.5340 27.9237 28.0482 28.2299 28.3068 28.4879 28.5352 28.6658 28.7104 28.9036 28.9435 29.0936 29.2840 29.3725 29.5583 29.6465 29.8787 30.1184 30.2931 30.3063 30.4614 30.5585 30.6689 30.8560 30.9110 31.0120 31.0922 31.1785 31.3167 31.4363 31.6318 31.6913 31.8387 31.9141 32.0411 32.2018 32.3883 32.5184 32.7487 32.9113 32.9737 33.1445 33.2727 33.3168 33.4810 33.6681 33.7405 33.7907 33.9299 34.1088 34.4307 34.5819 34.8835 34.9929 35.0773 35.1282 35.2715 35.3462 35.3960 35.5343 35.7608 35.8733 35.9896 36.0070 36.2366 36.3465 36.4746 36.6374 36.8234 36.8818 36.9891 37.1628 37.2877 37.3628 37.5648 37.6546 37.7007 37.7978 38.0590 38.2259 38.3847 38.4779 38.6121 38.7390 38.7657 38.9683 39.0870 39.3211 39.4368 39.5460 39.6929 39.7859 40.0373 40.0565 40.2996 40.3438 40.6268 40.6834 40.8065 40.9549 41.1174 41.2126 41.3222 41.5117 41.6146 41.6821 41.8619 41.8971 42.0131 42.1855 42.2118 42.2640 42.4479 42.5361 42.7110 42.7163 42.9380 42.9933 43.2186 43.2340 43.3688 43.3948 43.5250 43.6689 43.8182 44.0627 44.2697 44.3379 44.5881 44.6718 45.0589 45.0858 45.1542 45.2521 45.4838 45.6624 45.7225 45.7603 46.0521 46.1571 46.2224 46.3616 46.4630 46.6282 46.8038 47.0581 47.1813 47.2236 47.3289 47.3684 47.5572 47.6729 47.9480 48.0321 48.3249 48.4015 48.6250 48.7289 48.9679 49.1810 49.3895 49.4253 49.7651 49.8184 49.9425 50.1029 50.3250 50.5352 50.6342 50.8538 51.1763 51.3598 51.6152 51.9930 52.0722 52.2805 52.4136 52.5754 52.9146 53.0627 53.1404 53.5045 53.6006 53.6717 53.8321 54.1059 54.4168 54.5399 54.7694 55.0895 55.2197 55.3918 55.6172 55.7972 56.1697 56.2638 56.4667 56.7139 56.8300 56.9189 57.0987 57.2301 57.3831 57.7449 57.9216 58.1616 58.3574 58.4240 58.5101 58.7614 59.0023 59.1418 59.2953 59.3577 59.4896 59.9076 60.0514 60.1062 60.1974 60.5094 60.5840 60.8209 60.9829 61.1589 61.3011 61.4395 61.6216 61.7447 61.9270 62.1385 62.2848 62.7397 62.8740 63.0984 63.3053 63.4095 63.5483 63.6947 63.7370 64.0769 64.1814 64.3577 64.6731 64.9004 65.1093 65.1882 65.2494 65.3995 65.7851 65.8796 66.1410 66.2737 66.3981 66.5586 66.8154 66.8643 67.0937 67.2388 67.8108 67.9219 67.9504 68.2930 68.4200 68.6435 69.0049 69.1151 69.4800 69.6691 69.8043 70.0174 70.2682 70.5296 70.6474 70.9718 71.1206 71.1946 71.4222 71.6771 71.9659 72.1220 72.2837 72.5432 72.7292 72.8655 73.1097 73.1767 73.4856 73.5995 73.9039 74.0558 74.1767 74.2016 74.2641 74.3845 74.5686 74.7851 75.0252 75.0768 75.1551 75.3874 75.6428 75.7577 75.9109 76.1798 76.4693 76.5728 76.7428 76.8657 77.0495 77.2522 77.4980 77.6592 77.8173 78.0025 78.1227 78.3247 78.5058 78.7206 78.8669 79.0931 79.1047 79.2250 79.3735 79.4990 79.6228 79.6959 80.0719 80.1704 80.4476 80.5132 80.5834 80.7217 80.8238 80.9738 81.0540 81.2029 81.2526 81.4827 81.5485 81.6809 81.8724 82.0429 82.0481 82.3566 82.4775 82.5704 82.6063 82.8021 82.9530 83.1399 83.2623 83.3207 83.5039 83.8288 83.8411 84.1455 84.2462 84.3012 84.4765 84.6554 84.7148 84.8461 84.8674 85.0814 85.1623 85.4399 85.5145 85.5447 85.6099 85.7337 85.9220 86.0725 86.1920 86.2890 86.5822 86.8063 86.8176 86.8800 86.9911 87.1817 87.3031 87.3721 87.5779 87.6645 87.7215 87.9075 87.9981 88.0921 88.1885 88.3347 88.3582 88.4638 88.6015 88.6257 88.7584 88.8776 88.9760 89.1815 89.2071 89.3429 89.3794 89.4784 89.6360 89.7482 89.8911 89.9549 90.0609 90.3838 90.4057 90.5609 90.6513 90.7575 90.9037 90.9729 91.2120 91.2473 91.3324 91.6571 91.7276 91.7414 91.9877 92.1711 92.2772 92.4007 92.5213 92.7575 92.8461 93.1109 93.1410 93.2750 93.4804 93.6133 93.7724 93.8401 93.9315 94.0937 94.2024 94.4764 94.5499 94.6489 94.7274 95.0901 95.2901 95.3688 95.4433 95.5426 95.7114 95.8956 95.9943 96.0898 96.2997 96.3939 96.7196 96.8100 96.9160 97.1138 97.1687 97.3085 97.4865 97.6597 97.8471 97.9383 98.1919 98.2700 98.3285 98.5478 98.6521 98.7232 98.8548 98.9740 99.1920 99.3378 99.5126 99.5650 99.6589 99.8500 99.9221 100.0952 100.1759 100.3578 100.5847 100.6611 100.7101 101.0135 101.0643 101.2036 101.5649 101.6385 101.6818 101.8783 102.0906 102.1615 102.3020 102.4170 102.5946 102.7060 102.8715 103.1539 103.1941 103.2942 103.4204 103.5402 103.7773 103.9167 104.0301 104.1893 104.3464 104.3820 104.6139 104.7708 104.8287 104.9616 105.0134 105.1965 105.4414 105.5760 105.6522 105.9157 106.1578 106.5381 106.5812 106.7672 106.8507 107.0122 107.0686 107.2278 107.4984 107.7459 108.0041 108.0951 108.2735 108.3426 108.5848 108.8159 108.8716 109.0387 109.1453 109.3083 109.5068 109.7762 109.8508 110.0677 110.2653 110.3998 110.4336 110.6246 110.7623 110.8522 110.9557 111.1946 111.4485 111.6178 111.7526 111.9017 112.1333 112.2542 112.5296 112.7152 112.7784 112.9521 113.1426 113.2212 113.2763 113.4194 113.5050 113.7232 113.8386 114.0420 114.0638 114.2028 114.5495 114.5732 114.7485 115.0866 115.2504 115.4622 115.6568 115.6842 115.8904 116.0976 116.2210 116.3808 116.6194 116.6537 116.8793 116.9787 117.0545 117.1870 117.3072 117.4832 117.4921 117.5909 117.9912 118.0583 118.2509 118.3945 118.5396 118.5798 118.7507 118.8617 119.1709 119.2237 119.4621 119.5842 119.8387 120.0066 120.2820 120.2919 120.3626 120.6242 120.7247 120.8313 121.1690 121.2314 121.4113 121.4781 121.6886 121.7514 121.8955 121.9871 122.0803 122.1906 122.4837 122.5737 122.8282 123.0530 123.1185 123.7915 123.9690 124.1662 124.5872 124.7342 124.8452 125.0620 125.2002 125.5877 125.9152 125.9687 126.1494 126.5286 126.6137 126.7919 126.9768 127.2776 127.4266 127.5592 127.8008 127.8359 128.2806 128.4791 128.6145 128.7958 128.9815 129.2255 129.6738 129.8402 130.0356 130.1768 130.3739 130.6256 130.9005 130.9515 131.1328 131.4056 131.4961 132.4751 132.5373 132.8316 133.1358 133.2280 133.4606 133.6730 133.7711 134.3932 134.6259 134.8776 135.1346 135.1657 135.4868 135.5877 135.7444 136.0481 136.1320 136.3515 136.6158 136.8122 136.8382 137.1627 137.6662 138.0847 138.2406 138.2723 138.6633 138.8027 139.0145 139.1607 139.4423 139.7533 139.8566 140.0076 140.2944 140.5546 140.7956 140.8571 141.6948 142.2247 142.2941 142.3647 142.5125 142.5347 142.6684 142.8195 142.8927 143.3248 143.4244 143.7138 143.8574 143.9425 144.1893 144.3635 144.5930 144.8630 145.0642 145.1190 145.2478 145.3039 145.5322 145.6643 145.8837 146.0906 146.3418 146.7388 147.0762 147.3070 147.3791 147.5624 147.7177 147.8766 148.2317 148.4041 148.6370 148.9453 149.1850 149.4286 149.5567 150.0373 150.3275 150.5331 150.8005 151.0519 151.3239 151.5068 151.6738 151.9144 152.0050 152.4703 152.6738 152.9662 153.0679 153.3545 153.5174 153.5998 153.7328 153.9470 153.9941 154.2670 154.4017 154.4888 154.7181 154.8900 155.3264 155.3932 155.8564 156.0087 156.5322 156.7828 156.9409 157.1879 157.2909 157.6605 158.2034 158.3949 158.6160 158.7994 159.0938 159.3692 159.4732 159.6546 160.0085 160.4049 160.6784 161.2355 162.7694 163.6977 164.4318 164.9363 165.5562 166.2975 166.9410 168.5769 168.9530 170.6053 170.7918 171.0464 171.7369 172.8399 173.2326 174.0486 174.7059 174.7961 175.1511 175.2275 175.5508 176.1428 177.3333 177.3951 178.7354 178.9887 179.6424 181.4093 182.5639 184.3725 184.7831 184.8861 185.5057 186.3157 186.8318 186.9817 187.9905 188.5925 188.8710 189.1252 189.2573 189.4829 189.6589 189.9330 190.4526 191.6254 191.7912 191.9114 194.5876 195.5898 196.3870 196.4660 197.0705 197.4302 197.6689 200.5252 200.8717 200.9303 203.9533 205.0658 206.5629 206.7701 212.0447 212.1440 213.8770 224.2825 225.0956 225.6526 228.7955 230.7909 261.9865 263.3821 274.8751 297.4706 300.9780 314.1561 609.1769 610.8680 623.7373 627.9526 629.5149 631.8322 633.2542 635.0421 635.8205 636.9997 637.6427 639.1257 639.9893 640.6326 641.1016 641.2196 642.2483 643.1484 643.8872 645.7176 653.2766 721.3258 1192.6044 1198.3494 1198.8296 1201.5417 1203.7691 1210.4303 1214.1253 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl S O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.068197 0.856240 -0.414943 -0.349046 -0.462290 -0.305079 -0.434691 -0.540795 -0.551272 0.192668 -0.138752 -0.160436 0.045149 -0.048889 -0.305984 -0.133042 -0.100254 -0.090981 0.309810 0.313953 0.378104 -0.022859 -0.079442 0.134313 0.001897 -0.061430 -0.143528 -0.105453 -0.243980 0.078846 0.092329 0.056356 0.075310 0.082649 0.074981 0.080593 0.091772 0.094223 0.084546 0.083026 0.090675 0.104161 0.110772 0.098852 0.123481 0.122207 0.147603 0.156052 0.142912 0.139420 0.132172 0.266271 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 Cl S O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 17.0682 15.1438 8.4149 8.3490 8.4623 8.3051 8.4347 8.5408 8.5513 5.8073 6.1388 6.1604 5.9549 6.0489 6.3060 6.1330 6.1003 6.0910 5.6902 5.6860 5.6219 6.0229 6.0794 5.8657 5.9981 6.0614 6.1435 6.1055 6.2440 0.9212 0.9077 0.9436 0.9247 0.9174 0.9250 0.9194 0.9082 0.9058 0.9155 0.9170 0.9093 0.8958 0.8892 0.9011 0.8765 0.8778 0.8524 0.8439 0.8571 0.8606 0.8678 0.7337 17.0000 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0682 0.8562 -0.4149 -0.3490 -0.4623 -0.3051 -0.4347 -0.5408 -0.5513 0.1927 -0.1388 -0.1604 0.0451 -0.0489 -0.3060 -0.1330 -0.1003 -0.0910 0.3098 0.3140 0.3781 -0.0229 -0.0794 0.1343 0.0019 -0.0614 -0.1435 -0.1055 -0.2440 0.0788 0.0923 0.0564 0.0753 0.0826 0.0750 0.0806 0.0918 0.0942 0.0845 0.0830 0.0907 0.1042 0.1108 0.0989 0.1235 0.1222 0.1476 0.1561 0.1429 0.1394 0.1322 0.2663 1.2742 5.5391 1.9655 1.8966 2.0171 2.2595 2.0773 1.9087 1.9301 3.9134 3.8969 3.9508 3.9420 3.9471 3.4710 3.9201 3.9018 3.9408 3.9244 3.8974 3.7844 3.7427 3.8800 3.5394 3.7499 4.0298 4.0582 3.9353 3.8632 1.0035 1.0080 1.0392 1.0075 1.0160 0.9909 0.9937 1.0051 0.9999 1.0105 1.0135 1.0230 1.0087 1.0070 1.0217 1.0258 1.0017 1.0067 1.0191 1.0089 1.0136 1.0168 1.0633 1.2742 5.5391 1.9655 1.8966 2.0171 2.2595 2.0773 1.9087 1.9301 3.9134 3.8969 3.9508 3.9420 3.9471 3.4710 3.9201 3.9018 3.9408 3.9244 3.8974 3.7844 3.7427 3.8800 3.5394 3.7499 4.0298 4.0582 3.9353 3.8632 1.0035 1.0080 1.0392 1.0075 1.0160 0.9909 0.9937 1.0051 0.9999 1.0105 1.0135 1.0230 1.0087 1.0070 1.0217 1.0258 1.0017 1.0067 1.0191 1.0089 1.0136 1.0168 1.0633 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 1.1539 1.7600 1.7889 0.9040 0.9357 0.9365 0.9640 0.9248 0.9081 1.8834 1.3601 0.8238 1.7653 0.1981 0.9474 0.9874 0.9729 0.9392 1.0005 0.9983 0.9660 1.0006 0.9964 0.9943 0.9751 0.9958 0.9671 0.9973 1.3784 1.1097 0.9207 0.9251 1.0065 1.0025 1.0208 0.9885 0.9753 1.0100 0.9688 0.9906 0.9064 0.9052 1.3386 1.4098 1.0144 0.9821 1.2786 1.3933 1.3822 1.4609 0.9862 0.9477 0.9528 0.9504 0.9437 0 25 1 7 1 8 1 24 1 28 2 9 2 12 3 13 3 22 4 18 5 19 5 51 6 20 6 51 9 10 9 13 9 29 10 11 10 30 10 31 11 12 11 32 11 33 12 34 12 35 13 36 13 37 14 18 14 19 14 20 15 16 15 17 15 38 15 39 16 18 16 40 16 41 17 19 17 42 17 43 20 23 21 22 21 24 21 25 22 44 22 45 23 25 23 26 24 27 26 27 26 46 27 47 28 48 28 49 28 50 -0.030464024 -2161.138481933826 9.54138 -5.32712 4.21426 30.24363 -28.51426 1.72937 8.76190 -7.71147 1.05043 4.67483 11.88249