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 Cl Cl 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 H H H H H H H H H H H H H H H H H H 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 416.1447031999997 AuxInfo=1/0/N:11,12,29,27,28,25,26,20,22,19,13,18,17,24,9,23,21,16,15,10,14,8,1,2,3,7,5,6,4/E:(1,2)(4,5)(6,7)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,16.3,17.3,19.3,21.3,26.1,27.1/rA:47nClClFOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s8;s9;s4s5s10;s1s2s13;s4;s16;s7s16;s17;s17;s6s19;s20;s3s21s22;s6;s24;s24;s25;s26;s27s28;s9;s10;s11;s11;s11;s12;s12;s12;s13;s16;s19;s20;s22;s25;s26;s27;s28;s29;/rC:-3.4451,-.1813,-1.6963;-4.8799,-.9788,.678;4.658,-2.9576,1.0318;.9978,2.0086,-.2299;1.4313,2.3896,1.9254;2.0723,-2.8797,.6309;2.6179,2.1524,-3.0923;-1.7855,3.1535,.4825;-1.8107,1.6704,.2375;-.8302,2.2486,1.2379;-2.8782,3.79,1.3066;-1.2934,4.0467,-.6306;-2.8957,.817,.7451;.6307,2.2325,1.0405;-3.632,-.0005,.0037;2.3845,1.9235,-.4989;2.9907,.6081,-.0581;2.4956,2.0562,-1.9549;2.1894,-.5218,.0651;4.3529,.5394,.1801;2.755,-1.7272,.4464;4.9275,-.6721,.5422;4.1281,-1.783,.6726;.7233,-2.9125,.3527;-.178,-2.8083,1.3998;.2954,-3.0943,-.9541;-1.5372,-2.904,1.1314;-1.0654,-3.1824,-1.2092;-1.9822,-3.0921,-.17;-1.3903,1.366,-.7138;-1.0825,2.1113,2.2837;-2.5462,4.755,1.6937;-3.7634,3.9662,.6923;-3.18,3.1829,2.1597;-.7792,4.9219,-.2285;-.6213,3.5479,-1.325;-2.1458,4.4054,-1.2104;-3.1185,.8532,1.8049;2.9317,2.7584,-.0481;1.1262,-.4677,-.1294;4.9739,1.421,.0863;5.9908,-.748,.7298;.1793,-2.6628,2.412;1.0159,-3.17,-1.7596;-2.2477,-2.8297,1.9449;-1.4093,-3.3253,-2.2257;-3.041,-3.1714,-.3756; 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 1623 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 224 Dim 1173 ENuc 3105.6337012050 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 7.175e-06 Time for diagonalization 0.457 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.405 sec Total time needed 0.879 sec 17 17 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 416.1447031999997 AuxInfo=1/0/N:11,12,29,27,28,25,26,20,22,19,13,18,17,24,9,23,21,16,15,10,14,8,1,2,3,7,5,6,4/E:(1,2)(4,5)(6,7)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,16.3,17.3,19.3,21.3,26.1,27.1/rA:47nClClFOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s8;s9;s4s5s10;s1s2s13;s4;s16;s7s16;s17;s17;s6s19;s20;s3s21s22;s6;s24;s24;s25;s26;s27s28;s9;s10;s11;s11;s11;s12;s12;s12;s13;s16;s19;s20;s22;s25;s26;s27;s28;s29;/rC:-3.4451,-.1813,-1.6963;-4.8799,-.9788,.678;4.658,-2.9576,1.0319;.9978,2.0086,-.2299;1.4313,2.3896,1.9254;2.0723,-2.8797,.6309;2.6179,2.1524,-3.0923;-1.7855,3.1535,.4825;-1.8107,1.6704,.2375;-.8302,2.2486,1.2379;-2.8782,3.79,1.3066;-1.2934,4.0467,-.6306;-2.8957,.817,.7451;.6307,2.2325,1.0405;-3.632,-.0005,.0037;2.3845,1.9235,-.4989;2.9907,.6081,-.0581;2.4956,2.0562,-1.9549;2.1894,-.5218,.0651;4.3529,.5394,.1801;2.755,-1.7272,.4464;4.9275,-.6721,.5422;4.1281,-1.783,.6726;.7233,-2.9125,.3527;-.178,-2.8083,1.3998;.2954,-3.0943,-.9541;-1.5372,-2.904,1.1314;-1.0654,-3.1824,-1.2092;-1.9822,-3.0921,-.17;-1.3903,1.366,-.7138;-1.0825,2.1113,2.2837;-2.5462,4.755,1.6937;-3.7634,3.9662,.6923;-3.18,3.1829,2.1597;-.7792,4.9219,-.2285;-.6213,3.5479,-1.325;-2.1458,4.4054,-1.2104;-3.1185,.8532,1.8049;2.9317,2.7584,-.0481;1.1262,-.4677,-.1294;4.9739,1.421,.0863;5.9908,-.748,.7298;.1793,-2.6628,2.412;1.0159,-3.17,-1.7596;-2.2477,-2.8297,1.9449;-1.4093,-3.3253,-2.2257;-3.041,-3.1714,-.3756; 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" 416.1447031999997 AuxInfo=1/0/N:11,12,29,27,28,25,26,20,22,19,13,18,17,24,9,23,21,16,15,10,14,8,1,2,3,7,5,6,4/E:(1,2)(4,5)(6,7)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,16.3,17.3,19.3,21.3,26.1,27.1/rA:47nClClFOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s8;s9;s4s5s10;s1s2s13;s4;s16;s7s16;s17;s17;s6s19;s20;s3s21s22;s6;s24;s24;s25;s26;s27s28;s9;s10;s11;s11;s11;s12;s12;s12;s13;s16;s19;s20;s22;s25;s26;s27;s28;s29;/rC:-3.4451,-.1813,-1.6963;-4.8799,-.9788,.678;4.658,-2.9576,1.0318;.9978,2.0086,-.2299;1.4313,2.3896,1.9254;2.0723,-2.8797,.6309;2.6179,2.1524,-3.0923;-1.7855,3.1535,.4825;-1.8107,1.6704,.2375;-.8302,2.2486,1.2379;-2.8782,3.79,1.3066;-1.2934,4.0467,-.6306;-2.8957,.817,.7451;.6307,2.2325,1.0405;-3.632,-.0005,.0037;2.3845,1.9235,-.4989;2.9907,.6081,-.0581;2.4956,2.0562,-1.9549;2.1894,-.5218,.0651;4.3529,.5394,.1801;2.755,-1.7272,.4464;4.9275,-.6721,.5422;4.1281,-1.783,.6726;.7233,-2.9125,.3527;-.178,-2.8083,1.3998;.2954,-3.0943,-.9541;-1.5372,-2.904,1.1314;-1.0654,-3.1824,-1.2092;-1.9822,-3.0921,-.17;-1.3903,1.366,-.7138;-1.0825,2.1113,2.2837;-2.5462,4.755,1.6937;-3.7634,3.9662,.6923;-3.18,3.1829,2.1597;-.7792,4.9219,-.2285;-.6213,3.5479,-1.325;-2.1458,4.4054,-1.2104;-3.1185,.8532,1.8049;2.9317,2.7584,-.0481;1.1262,-.4677,-.1294;4.9739,1.421,.0863;5.9908,-.748,.7298;.1793,-2.6628,2.412;1.0159,-3.17,-1.7596;-2.2477,-2.8297,1.9449;-1.4093,-3.3253,-2.2257;-3.041,-3.1714,-.3756; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 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 2770 GEPOL Volume 3012.6989 GEPOL Surface-area 1626.1756 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.7s -2149.93599712 3105.63370121 -5255.56969833 -9124.21187234 3868.64217401 -0.03308652 -4293.39914113 2143.46314400 2.00301981 112.000159360761 112.000159360761 224.000318721522 -159.162873071364 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.6812 -2765.6565 -675.0260 -525.2962 -524.8147 -523.4234 -392.9462 -283.7708 -282.9371 -282.8124 -282.2149 -281.9585 -281.5310 -281.2848 -280.6617 -280.6054 -280.4052 -280.3971 -280.3564 -280.1457 -280.1317 -280.0551 -279.8851 -279.8804 -279.8617 -279.8586 -279.7506 -279.3435 -279.3086 -260.9484 -260.9226 -199.7901 -199.7656 -199.5436 -199.5382 -199.5169 -199.5122 -36.9377 -34.2723 -33.1874 -31.6218 -28.5019 -28.4497 -27.7047 -27.3503 -26.7641 -26.0324 -25.4656 -24.3356 -24.1218 -23.7875 -23.7545 -23.3044 -22.9406 -21.9917 -21.3134 -20.9025 -20.2324 -19.8437 -19.3380 -19.2837 -18.8361 -18.3446 -18.2358 -17.8637 -17.5396 -17.0160 -16.7855 -16.6568 -16.3712 -16.2731 -16.2442 -15.9716 -15.7296 -15.4621 -15.2997 -15.0322 -14.9650 -14.8143 -14.6413 -14.3929 -14.3278 -14.1928 -14.1003 -13.8425 -13.8002 -13.6220 -13.5764 -13.4116 -13.1349 -13.0007 -12.8714 -12.8449 -12.7179 -12.6290 -12.4535 -12.3696 -12.2220 -12.0721 -11.8561 -11.7920 -11.7401 -11.5546 -11.4979 -11.2319 -10.8163 -10.3670 -9.6932 -9.4686 -9.2709 -8.9125 -8.7660 1.0734 1.3162 1.5154 1.6675 1.6760 2.0591 2.4007 2.5145 2.9744 3.1265 3.2588 3.6312 3.7373 3.8186 3.9697 4.1426 4.4510 4.5765 4.5937 4.7367 4.8594 5.0316 5.1733 5.2389 5.3558 5.5423 5.5771 5.8020 5.8659 6.0246 6.0925 6.1813 6.2522 6.4340 6.5549 6.6174 6.7232 6.8295 7.0034 7.0910 7.2502 7.3172 7.5183 7.5895 7.6846 7.7156 7.7295 7.8626 7.9305 8.0400 8.2172 8.3255 8.3747 8.4661 8.5267 8.6545 8.8081 8.8435 8.9312 9.1852 9.2900 9.3973 9.4402 9.6399 9.6461 9.7460 9.7913 9.9290 10.0366 10.1811 10.3095 10.3466 10.4450 10.5158 10.6182 10.9144 10.9813 11.0146 11.1176 11.1653 11.2738 11.4262 11.4527 11.5757 11.6859 11.8031 11.8725 11.9256 12.0063 12.0520 12.1449 12.2285 12.2649 12.3855 12.5977 12.6320 12.6536 12.7814 12.8503 12.9652 13.1404 13.2112 13.2267 13.3150 13.3936 13.5802 13.5925 13.7274 13.8178 13.9167 14.0076 14.0462 14.1899 14.2163 14.3077 14.3467 14.6090 14.6794 14.7570 14.8419 14.9501 15.0337 15.1118 15.1823 15.2927 15.3922 15.4330 15.5504 15.6506 15.7741 15.8755 15.9454 15.9814 15.9988 16.2618 16.3470 16.4589 16.5327 16.6537 16.7408 16.7963 16.9146 17.1154 17.2195 17.3040 17.4295 17.5161 17.6348 17.7124 17.9127 18.0259 18.0825 18.1451 18.2173 18.4960 18.6573 18.9453 18.9566 19.1434 19.2144 19.3827 19.4278 19.6741 19.7296 19.9453 20.1245 20.1597 20.2790 20.3851 20.4369 20.5969 20.7816 20.8565 20.9558 21.0900 21.1583 21.2837 21.3369 21.4090 21.5789 21.7085 21.7827 21.9368 22.2144 22.2391 22.3993 22.5071 22.6421 22.7682 22.9364 22.9704 23.1675 23.2338 23.3633 23.5482 23.7268 23.8137 23.9735 24.1780 24.2303 24.3974 24.5394 24.6469 24.7433 24.8986 24.9213 25.3471 25.3645 25.5781 25.7232 25.7456 26.0050 26.1221 26.2567 26.4211 26.4850 26.7618 26.8458 26.8972 27.1200 27.2732 27.5044 27.5793 27.7692 27.9361 28.1828 28.2766 28.3244 28.6667 28.7359 28.8441 28.8994 29.0661 29.1240 29.2473 29.3311 29.6603 29.7678 30.0756 30.1217 30.1956 30.3689 30.4655 30.5695 30.8856 30.9352 30.9923 31.1524 31.2626 31.4635 31.5527 31.7215 31.9379 32.0290 32.1454 32.2561 32.3990 32.4995 32.5939 32.7599 32.8365 33.0113 33.1262 33.2413 33.2878 33.4623 33.5242 33.6771 33.7774 33.8665 33.9883 34.2779 34.3896 34.5406 34.8842 35.0570 35.1944 35.2992 35.4786 35.5809 35.7551 35.8146 35.9323 36.1944 36.2281 36.3155 36.4752 36.5227 36.7313 36.7639 36.8208 37.0127 37.1402 37.2027 37.2782 37.4320 37.5780 37.8235 37.9552 38.1208 38.2260 38.3667 38.5053 38.6959 38.8372 38.9076 39.0328 39.2057 39.2798 39.2977 39.5438 39.7080 39.8015 39.9011 39.9736 40.0392 40.2726 40.3260 40.6174 40.6723 40.8830 41.0911 41.2323 41.2825 41.4248 41.7371 41.8513 42.0971 42.1877 42.4572 42.5409 42.6438 42.9254 43.0017 43.1315 43.2898 43.3461 43.5701 43.7315 43.8334 44.0805 44.2554 44.3191 44.3975 44.4368 44.5971 44.7840 44.8836 44.9887 45.0990 45.2396 45.5309 45.5890 45.6911 45.8260 45.9575 46.1615 46.2903 46.3482 46.3667 46.6638 46.9674 47.0287 47.2760 47.3705 47.5322 47.8673 47.9683 48.1467 48.1798 48.3226 48.4258 48.6048 48.9052 49.0875 49.1691 49.2864 49.5167 49.6846 49.9034 50.3036 50.4155 50.5219 50.7927 50.9381 51.0305 51.2082 51.3301 51.4705 51.5902 51.7109 51.8261 51.9790 52.0778 52.1881 52.3561 52.4552 52.8369 53.1023 53.2817 53.3694 53.3891 53.5183 53.7474 53.9684 54.1138 54.2429 54.7705 54.8280 54.9822 55.1242 55.3527 55.5360 55.9092 56.0156 56.1526 56.2078 56.5440 56.7702 56.8790 57.1718 57.2174 57.3015 57.5431 57.6272 57.7855 57.9285 58.2338 58.2573 58.5714 58.6010 58.8136 58.9123 59.0509 59.2184 59.4199 59.6014 59.9138 60.0602 60.1218 60.1543 60.4095 60.5924 60.9161 61.2014 61.3371 61.5232 61.6375 61.7964 62.0230 62.1345 62.4780 62.7026 62.9141 63.2745 63.4331 63.6507 63.7423 63.9493 64.0981 64.4752 64.6269 64.6946 64.7674 64.9602 65.1222 65.3222 65.3916 65.6238 65.6997 65.8337 66.0026 66.2189 66.2611 66.5113 66.7690 66.9733 67.0278 67.3751 67.6850 67.8121 67.9414 68.0978 68.2060 68.4148 68.7359 68.9699 69.2233 69.5728 69.7306 69.8421 70.1055 70.3704 70.4736 70.8151 71.1258 71.5160 71.5360 71.7076 72.2711 72.5017 72.6175 72.8932 73.0917 73.2195 73.3416 73.8175 74.1428 74.2793 74.4996 74.8514 75.0684 75.1571 75.3427 75.4212 75.6483 75.8341 75.9157 76.3270 76.4942 76.6055 76.6934 76.9139 77.0359 77.2918 77.3368 77.6335 77.7265 77.8747 78.0536 78.1428 78.3309 78.3815 78.5276 78.6427 78.8134 78.9923 79.1240 79.3413 79.3485 79.4507 79.5087 79.6074 79.8325 79.9612 79.9979 80.0917 80.1605 80.3688 80.6058 80.7909 81.1237 81.1830 81.2783 81.6671 81.7220 81.7698 81.8797 81.9776 82.1702 82.2752 82.4079 82.5976 82.7847 82.9452 83.0831 83.1804 83.3157 83.3592 83.4940 83.7225 84.0045 84.0817 84.1433 84.2603 84.4729 84.5349 84.6017 84.8249 85.0172 85.1922 85.2926 85.3621 85.5072 85.6192 85.7074 85.9280 86.0034 86.0738 86.3133 86.3338 86.4384 86.5407 86.6115 86.8102 86.8854 87.0221 87.2188 87.2766 87.4405 87.6560 87.8928 88.0236 88.1704 88.2327 88.3301 88.5148 88.5253 88.6231 88.7932 89.0084 89.0367 89.2979 89.3954 89.5343 89.5869 89.6676 89.7745 89.8374 89.9008 90.2204 90.3206 90.4242 90.5514 90.8407 91.1036 91.1899 91.2670 91.3914 91.5036 91.7041 91.8055 91.9128 92.1182 92.2123 92.2874 92.4285 92.6191 92.7415 92.8450 93.0331 93.0871 93.1954 93.2612 93.4427 93.4723 93.6561 93.7214 93.8752 93.9831 94.0492 94.1609 94.3899 94.4999 94.5951 94.7047 94.8803 95.0259 95.1025 95.3142 95.3402 95.4875 95.7134 95.8226 95.8714 95.9707 96.2483 96.3142 96.5508 96.7032 96.9203 97.0980 97.2071 97.4481 97.4871 97.7057 97.8838 97.9620 98.2226 98.2895 98.3366 98.5680 98.7606 98.8754 98.9144 99.1299 99.1742 99.3144 99.5804 99.6643 99.8023 99.9670 100.1573 100.2099 100.6485 100.8179 100.9809 101.1163 101.2844 101.4105 101.5017 101.6088 101.8291 101.8568 102.0413 102.4352 102.5914 102.8699 102.8989 103.2713 103.4909 103.8406 103.9945 104.2692 104.3788 104.4975 104.7666 104.8719 104.9853 105.1371 105.3214 105.4638 105.5872 105.6563 105.7729 105.8691 105.9528 106.0672 106.4382 106.5345 106.5864 106.7620 106.9779 107.1332 107.3508 107.4391 107.7609 107.9302 108.2618 108.4127 108.4515 108.5529 108.8564 108.9918 109.0431 109.2767 109.3444 109.7146 109.9557 110.0519 110.2412 110.3482 110.3757 110.5541 110.7496 110.7759 110.9630 111.3362 111.3775 111.6529 111.7337 111.8748 111.9891 112.0436 112.3300 112.4387 112.5964 112.9028 113.0626 113.1757 113.5894 113.6498 113.7933 113.9658 114.1284 114.3866 114.5515 114.7275 114.8530 115.0103 115.0664 115.2781 115.5012 115.6554 115.8463 115.9492 116.1087 116.3046 116.5948 116.6161 116.9944 117.1524 117.1931 117.3573 117.5487 117.6250 117.7255 117.9706 118.0093 118.1726 118.2925 118.4394 118.5513 118.6414 118.7614 118.8607 118.9848 119.3492 119.4546 119.5475 119.6353 119.8431 120.0144 120.1788 120.3789 120.5157 120.9701 120.9708 121.1842 121.3844 121.5592 121.7572 121.8194 122.1009 122.4745 122.7300 122.8444 122.9840 123.3697 123.3855 123.8270 123.9827 124.4987 124.7188 124.7885 125.1871 125.3748 125.7862 126.0087 126.3061 126.5396 126.6714 126.7574 126.8929 127.1990 127.3362 127.6077 128.0112 128.2422 128.4603 128.7376 129.0083 129.0766 129.4199 129.4454 129.7757 129.9284 130.0756 130.4234 130.7450 130.9246 131.3015 131.3479 131.5690 131.6152 131.7864 131.8957 132.0602 132.2066 132.4300 132.5099 132.6690 132.8680 133.1562 133.7274 133.8214 134.3737 134.7391 134.9268 135.3491 135.4841 135.7944 135.9987 136.4518 136.6975 137.2459 137.6842 137.7335 137.8496 138.2197 138.4342 138.5962 138.8811 139.2160 139.4104 139.9163 140.0685 140.6194 140.9893 141.0501 141.1566 141.8425 142.2046 142.4809 142.7392 142.7716 143.1660 143.5082 143.7438 143.8100 144.1528 144.3571 144.5954 144.7941 144.8877 145.3319 145.5234 145.9380 146.4161 146.6513 146.7278 147.2429 147.3082 147.5172 147.9741 148.0863 148.4839 148.7359 148.8222 149.1771 149.5727 149.6277 150.0569 150.1636 150.4685 150.8688 151.0750 151.1582 151.4910 151.7029 152.2021 152.6257 152.7437 153.0963 153.5126 153.7122 154.1720 154.6955 154.8309 155.3556 155.7802 156.0986 156.5622 157.0720 157.5002 157.7060 157.9406 158.7005 159.1472 159.3896 159.5754 159.6892 160.0335 160.2410 160.8040 161.2056 161.2457 161.6545 161.9433 163.1732 163.2694 164.0132 165.0115 165.9057 166.7807 168.1583 169.7076 171.3884 172.4633 173.1892 174.6026 175.2191 175.7866 176.3907 177.4099 179.0063 181.4537 181.6822 183.8251 184.4801 187.0018 187.8965 188.2605 189.2981 189.4059 189.5314 190.6221 192.6986 193.3357 193.5799 195.9139 196.2360 196.7955 198.3751 200.0187 200.2326 205.1041 206.1376 206.8613 208.0193 213.0198 221.9060 222.2166 222.8144 223.2579 223.4638 224.3371 226.0987 226.2723 228.2014 229.7417 229.7987 235.9463 241.0250 247.8754 248.9225 295.8662 296.0433 296.4746 297.5199 308.8687 314.4059 609.9746 618.0072 622.0348 626.1439 629.6420 629.8029 631.2814 633.0399 633.8775 634.0102 635.3209 635.7190 636.0350 636.6176 637.0513 639.8236 641.8650 643.2634 647.2184 650.5818 655.8924 658.3252 704.9706 710.1324 876.8400 1199.3316 1213.0357 1215.6210 1563.1928 -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 Cl Cl 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 H H H H H H H H H H H H H H H H H H -0.056198 -0.059373 -0.210541 -0.281566 -0.427959 -0.321638 -0.084141 0.102601 0.055788 -0.098105 -0.263583 -0.269935 -0.238795 0.390293 0.056445 0.356791 -0.004771 -0.227663 -0.159738 -0.217730 0.221934 -0.139103 0.188344 0.212814 -0.160857 -0.153972 -0.171550 -0.166645 -0.133329 0.091536 0.097259 0.100166 0.101261 0.089845 0.103737 0.094335 0.096937 0.134733 0.148721 0.139796 0.146281 0.150682 0.150843 0.152353 0.151217 0.157355 0.155128 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 Cl Cl 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 H H H H H H H H H H H H H H H H H H 17.0562 17.0594 9.2105 8.2816 8.4280 8.3216 7.0841 5.8974 5.9442 6.0981 6.2636 6.2699 6.2388 5.6097 5.9436 5.6432 6.0048 6.2277 6.1597 6.2177 5.7781 6.1391 5.8117 5.7872 6.1609 6.1540 6.1715 6.1666 6.1333 0.9085 0.9027 0.8998 0.8987 0.9102 0.8963 0.9057 0.9031 0.8653 0.8513 0.8602 0.8537 0.8493 0.8492 0.8476 0.8488 0.8426 0.8449 17.0000 17.0000 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 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 -0.0562 -0.0594 -0.2105 -0.2816 -0.4280 -0.3216 -0.0841 0.1026 0.0558 -0.0981 -0.2636 -0.2699 -0.2388 0.3903 0.0564 0.3568 -0.0048 -0.2277 -0.1597 -0.2177 0.2219 -0.1391 0.1883 0.2128 -0.1609 -0.1540 -0.1715 -0.1666 -0.1333 0.0915 0.0973 0.1002 0.1013 0.0898 0.1037 0.0943 0.0969 0.1347 0.1487 0.1398 0.1463 0.1507 0.1508 0.1524 0.1512 0.1574 0.1551 1.2667 1.2463 1.0792 2.1044 2.0817 2.0900 3.1106 3.7327 3.7876 3.8986 3.9133 3.9175 3.8747 4.1607 4.2008 3.7592 3.7277 4.0538 3.9077 3.9704 3.7114 3.8760 4.0528 3.7459 3.9724 3.9481 3.8442 3.9215 3.7928 1.0360 1.0312 1.0016 1.0008 1.0049 0.9994 1.0101 1.0011 1.0148 1.0153 1.0198 1.0008 0.9974 1.0005 0.9986 0.9998 0.9937 1.0056 1.2667 1.2463 1.0792 2.1044 2.0817 2.0900 3.1106 3.7327 3.7876 3.8986 3.9133 3.9175 3.8747 4.1607 4.2008 3.7592 3.7277 4.0538 3.9077 3.9704 3.7114 3.8760 4.0528 3.7459 3.9724 3.9481 3.8442 3.9215 3.7928 1.0360 1.0312 1.0016 1.0008 1.0049 0.9994 1.0101 1.0011 1.0148 1.0153 1.0198 1.0008 0.9974 1.0005 0.9986 0.9998 0.9937 1.0056 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.1644 1.1332 1.0678 1.1054 0.8885 1.9202 1.0352 0.8737 3.0520 0.8728 0.8930 0.9545 0.9536 0.9152 0.9897 0.9990 1.0327 1.0047 0.9878 0.9951 0.9855 0.9946 0.9838 0.9893 1.8592 0.9601 0.8972 0.9297 0.9852 1.3427 1.4186 1.3445 0.9399 1.3814 0.9814 1.3272 1.4659 0.9850 1.4031 1.3768 1.4070 0.9848 1.4198 0.9851 1.3506 0.9912 1.4051 0.9818 0.9790 0 14 1 14 2 22 3 13 3 15 4 13 5 20 5 23 6 17 7 8 7 9 7 10 7 11 8 9 8 12 8 29 9 13 9 30 10 31 10 32 10 33 11 34 11 35 11 36 12 14 12 37 15 16 15 17 15 38 16 18 16 19 18 20 18 39 19 21 19 40 20 22 21 22 21 41 23 24 23 25 24 26 24 42 25 27 25 43 26 28 26 44 27 28 27 45 28 46 -0.029128327 -2149.965125452094 -1.26014 0.10653 -1.15360 20.84971 -19.61902 1.23070 4.76558 -3.76322 1.00237 1.96218 4.98747