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 Cl F F F F F O O N N N N 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 1 2 2 2 2 2 3 3 4 4 4 4 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 6 446.67391599999974 AuxInfo=1/0/N:30,28,29,25,26,18,22,15,16,20,21,14,13,19,31,24,17,23,27,1,2,3,4,5,6,12,11,10,9,8,7/E:(2,3)(4,5)(21,22)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,27.2,28.2,30.1/rA:45nClFFFFFOO1NN2N2NC3C3C3CC3C3C3CC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s9;;s13s14;s7s14;s9s11;s13;s1s14;s7;s17;s18s19;s2s3s20;s10s11;s21;s21;s4s5s6s23;s25;s26;s28s29;s8s12s24;s15;s16;s16;s18;s20;s20;s22;s25;s26;s28;s29;s30;s12;s12;/rC:1.2439,-4.5903,-.0228;2.6938,1.9568,.896;4.7881,1.5222,1.3541;4.8446,-.3488,-.6076;4.2212,1.6029,-1.279;2.7778,.022,-1.0852;1.9099,-.5441,1.5989;-6.5265,1.8903,.5869;-2.7191,-.2355,-.0683;-3.9732,-.545,.2552;-3.7841,1.6562,-.0531;-6.6779,-.3593,.8072;-1.7388,-1.2577,-.0896;.4395,-2.0691,.5373;-.5111,-1.0558,.5223;1.7809,-1.8818,1.1877;-2.6144,1.1011,-.2642;-2.0516,-2.4673,-.6881;.1041,-3.2859,-.0509;3.2062,-.1127,1.8941;-1.4126,1.8332,-.6677;-1.1216,-3.4905,-.6607;3.6262,.9772,.9195;-4.5768,.6162,.2549;-1.1309,3.0425,-.0349;-.5882,1.3839,-1.6972;3.8676,.5537,-.541;-.0247,3.7849,-.4153;.5115,2.1366,-2.0799;.7996,3.3326,-1.4365;-6.0224,.7796,.5662;-.2984,-.1133,1.0061;1.8737,-2.5589,2.0469;2.5708,-2.1638,.4828;-3.009,-2.6194,-1.1671;3.2246,.3318,2.8948;3.9421,-.9222,1.8899;-1.3535,-4.4428,-1.1176;-1.7741,3.3979,.7598;-.8124,.4619,-2.2187;.1923,4.7184,.0874;1.1388,1.7922,-2.8911;1.6604,3.9158,-1.7369;-6.2186,-1.2548,.776;-7.6613,-.339,1.0266; 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 1675 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 234 Dim 1168 ENuc 3410.3706159723 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 5.058e-06 Time for diagonalization 0.477 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.234 sec Total time needed 0.717 sec 17 9 9 9 9 9 8 8 7 7 7 7 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 1 446.67391599999974 AuxInfo=1/0/N:30,28,29,25,26,18,22,15,16,20,21,14,13,19,31,24,17,23,27,1,2,3,4,5,6,12,11,10,9,8,7/E:(2,3)(4,5)(21,22)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,27.2,28.2,30.1/rA:45nClFFFFFOO1NN2N2NC3C3C3CC3C3C3CC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s9;;s13s14;s7s14;s9s11;s13;s1s14;s7;s17;s18s19;s2s3s20;s10s11;s21;s21;s4s5s6s23;s25;s26;s28s29;s8s12s24;s15;s16;s16;s18;s20;s20;s22;s25;s26;s28;s29;s30;s12;s12;/rC:1.2439,-4.5903,-.0228;2.6938,1.9568,.896;4.7881,1.5222,1.3541;4.8446,-.3488,-.6076;4.2212,1.6029,-1.279;2.7778,.022,-1.0852;1.9099,-.5441,1.5989;-6.5265,1.8903,.5869;-2.7191,-.2355,-.0683;-3.9732,-.545,.2552;-3.7841,1.6562,-.0531;-6.6779,-.3593,.8072;-1.7388,-1.2577,-.0896;.4395,-2.0691,.5373;-.5111,-1.0559,.5223;1.7809,-1.8818,1.1877;-2.6144,1.1011,-.2642;-2.0516,-2.4673,-.6881;.1041,-3.2859,-.0509;3.2062,-.1127,1.8941;-1.4126,1.8332,-.6677;-1.1216,-3.4905,-.6607;3.6262,.9772,.9195;-4.5768,.6162,.2549;-1.1309,3.0425,-.0349;-.5882,1.3839,-1.6972;3.8676,.5537,-.541;-.0247,3.7849,-.4153;.5115,2.1366,-2.0799;.7996,3.3326,-1.4365;-6.0224,.7796,.5662;-.2984,-.1133,1.0061;1.8737,-2.5589,2.0469;2.5708,-2.1638,.4828;-3.009,-2.6194,-1.1671;3.2246,.3318,2.8948;3.9421,-.9222,1.8899;-1.3535,-4.4428,-1.1176;-1.7742,3.3979,.7598;-.8124,.4619,-2.2187;.1923,4.7184,.0874;1.1388,1.7922,-2.8911;1.6604,3.9158,-1.7369;-6.2186,-1.2548,.776;-7.6613,-.339,1.0266; 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" 446.67391599999974 AuxInfo=1/0/N:30,28,29,25,26,18,22,15,16,20,21,14,13,19,31,24,17,23,27,1,2,3,4,5,6,12,11,10,9,8,7/E:(2,3)(4,5)(21,22)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,27.2,28.2,30.1/rA:45nClFFFFFOO1NN2N2NC3C3C3CC3C3C3CC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s9;;s13s14;s7s14;s9s11;s13;s1s14;s7;s17;s18s19;s2s3s20;s10s11;s21;s21;s4s5s6s23;s25;s26;s28s29;s8s12s24;s15;s16;s16;s18;s20;s20;s22;s25;s26;s28;s29;s30;s12;s12;/rC:1.2439,-4.5903,-.0228;2.6938,1.9568,.896;4.7881,1.5222,1.3541;4.8446,-.3488,-.6076;4.2212,1.6029,-1.279;2.7778,.022,-1.0852;1.9099,-.5441,1.5989;-6.5265,1.8903,.5869;-2.7191,-.2355,-.0683;-3.9732,-.545,.2552;-3.7841,1.6562,-.0531;-6.6779,-.3593,.8072;-1.7388,-1.2577,-.0896;.4395,-2.0691,.5373;-.5111,-1.0558,.5223;1.7809,-1.8818,1.1877;-2.6144,1.1011,-.2642;-2.0516,-2.4673,-.6881;.1041,-3.2859,-.0509;3.2062,-.1127,1.8941;-1.4126,1.8332,-.6677;-1.1216,-3.4905,-.6607;3.6262,.9772,.9195;-4.5768,.6162,.2549;-1.1309,3.0425,-.0349;-.5882,1.3839,-1.6972;3.8676,.5537,-.541;-.0247,3.7849,-.4153;.5115,2.1366,-2.0799;.7996,3.3326,-1.4365;-6.0224,.7796,.5662;-.2984,-.1133,1.0061;1.8737,-2.5589,2.0469;2.5708,-2.1638,.4828;-3.009,-2.6194,-1.1671;3.2246,.3318,2.8948;3.9421,-.9222,1.8899;-1.3535,-4.4428,-1.1176;-1.7741,3.3979,.7598;-.8124,.4619,-2.2187;.1923,4.7184,.0874;1.1388,1.7922,-2.8911;1.6604,3.9158,-1.7369;-6.2186,-1.2548,.776;-7.6613,-.339,1.0266; 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 2590 GEPOL Volume 2888.6560 GEPOL Surface-area 1558.4375 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.7s -2061.57437672 3410.37061597 -5471.94499269 -9618.47531928 4146.53032659 -0.04614207 -4116.44086470 2054.86648798 2.00326439 117.000051317009 117.000051317009 234.000102634018 -164.585467823282 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4902 -675.9134 -675.8987 -675.8695 -675.4850 -675.4286 -524.1466 -522.6917 -395.4491 -393.6567 -393.0352 -392.6023 -287.0581 -285.0724 -282.9246 -282.1189 -281.7324 -281.6580 -281.4683 -281.4451 -281.3948 -280.6761 -280.4347 -280.2812 -280.2715 -280.2378 -280.0078 -279.9568 -279.8614 -279.8316 -279.8203 -260.7625 -199.5961 -199.3645 -199.3539 -39.8328 -38.2324 -37.2746 -37.2085 -36.5744 -33.6004 -32.3209 -31.8338 -28.7837 -28.2167 -27.9812 -27.3221 -26.6374 -26.0357 -25.4497 -24.6625 -24.0695 -23.7311 -23.5966 -23.2852 -22.0933 -21.6727 -21.2826 -20.9663 -20.2479 -19.9321 -19.8809 -19.8040 -19.6004 -19.5289 -19.0830 -18.8269 -18.5449 -18.2293 -17.7869 -17.4313 -17.2137 -16.9932 -16.5802 -16.4066 -16.3356 -16.2885 -16.2080 -16.1070 -16.0581 -15.6730 -15.5019 -15.3977 -15.1966 -15.1354 -15.0213 -14.9442 -14.8793 -14.7229 -14.5905 -14.5456 -14.4509 -14.4019 -14.2847 -14.2127 -13.9285 -13.6665 -13.3833 -13.1922 -12.9047 -12.6972 -12.5398 -12.4816 -12.1153 -12.0633 -11.9324 -11.3537 -11.2159 -10.9176 -10.5986 -10.4106 -10.2917 -10.2478 -9.7979 -9.4557 -9.3300 -8.8059 0.4492 1.1361 1.1655 1.4949 1.6812 2.9802 3.1322 3.2483 3.6017 3.7062 3.9150 4.1505 4.2829 4.3489 4.5552 4.5745 4.7602 4.9050 5.0420 5.1695 5.2220 5.2374 5.3693 5.5419 5.7488 5.8355 5.9279 6.0253 6.0655 6.3222 6.4775 6.5641 6.7213 7.0004 7.1571 7.2866 7.3524 7.4950 7.6252 7.7201 7.7525 7.8567 7.9277 8.0944 8.1836 8.3493 8.4124 8.5437 8.6333 8.6971 8.7604 8.7978 8.8620 8.9315 8.9501 9.0555 9.2729 9.3304 9.3755 9.5666 9.5853 9.8118 9.8474 9.9927 10.0527 10.0960 10.2286 10.3970 10.5748 10.6229 10.7956 10.8248 10.9699 11.1149 11.2068 11.2764 11.3321 11.4632 11.5294 11.6528 11.7514 11.8423 11.9898 12.0204 12.2233 12.2946 12.3887 12.4317 12.4885 12.5530 12.6200 12.7409 12.8094 13.0036 13.0869 13.1492 13.2830 13.3538 13.5581 13.6391 13.7451 13.8215 13.8928 14.0479 14.1754 14.2255 14.2928 14.4346 14.4874 14.5953 14.6656 14.8050 14.9569 15.0754 15.1640 15.2447 15.3276 15.3556 15.4813 15.6404 15.8095 15.8286 16.0340 16.1795 16.2655 16.3285 16.4234 16.5131 16.5865 16.6824 16.8158 16.9729 17.0608 17.1760 17.2370 17.4359 17.6154 17.7213 17.9297 18.1633 18.1968 18.3193 18.5851 18.6072 18.7770 18.8539 19.0630 19.2389 19.3811 19.4943 19.6026 19.6436 19.9248 20.1577 20.2265 20.3099 20.4225 20.5898 20.6363 20.7280 20.8395 20.9092 20.9831 21.2148 21.2802 21.3896 21.4535 21.6125 21.7677 21.8896 22.0300 22.1925 22.3704 22.4918 22.5565 22.7821 22.8971 22.9362 23.0084 23.1694 23.3065 23.3159 23.4511 23.5065 23.6004 23.7509 23.7653 24.0101 24.1840 24.3485 24.4252 24.5508 24.7490 24.9419 25.0305 25.0678 25.1465 25.2643 25.4335 25.6050 25.6782 25.7409 25.9294 25.9838 26.2363 26.3468 26.4328 26.7010 26.7433 26.8959 26.9656 27.2134 27.3513 27.5421 27.5966 27.7072 27.9645 28.0760 28.2004 28.3756 28.4477 28.6301 28.6731 28.8333 29.0191 29.1811 29.4718 29.5911 29.7524 29.8662 30.0462 30.2165 30.4147 30.7151 30.8269 30.8674 31.1300 31.2248 31.3886 31.5556 31.6093 31.7388 32.0116 32.1653 32.2012 32.3334 32.4919 32.6548 32.7871 32.8068 33.0696 33.1997 33.2778 33.3784 33.6273 33.8276 34.0583 34.0782 34.1883 34.4499 34.5773 34.7230 34.8982 35.0146 35.2518 35.3401 35.5268 35.7316 35.9585 36.0378 36.2379 36.3711 36.6125 36.7010 36.8814 37.1303 37.1648 37.3795 37.5059 37.6270 37.8067 37.8707 37.9028 38.0652 38.2298 38.3583 38.5658 38.8174 38.8939 39.0575 39.1689 39.3159 39.5315 39.6266 39.6783 39.7568 40.0311 40.1285 40.1362 40.2556 40.3052 40.5459 40.7414 40.8170 40.9839 41.2374 41.3216 41.4582 41.7218 41.9179 42.0040 42.3396 42.4163 42.4983 42.6366 43.0025 43.2009 43.2968 43.5198 43.5874 43.8477 43.8711 44.0448 44.2041 44.3964 44.6482 44.8302 44.9690 45.0682 45.2822 45.4715 45.7373 45.8880 46.0086 46.1569 46.2934 46.5242 46.7628 46.9299 47.1461 47.3031 47.3858 47.6881 47.7872 47.9895 48.1173 48.3145 48.3973 48.5826 48.8323 49.0095 49.0751 49.1195 49.3741 49.4690 49.7146 49.8248 50.1358 50.2253 50.6092 50.7588 50.8348 51.0524 51.1790 51.4782 51.5200 51.6430 51.7335 51.9713 52.0479 52.3679 52.6701 52.7780 52.9617 53.2208 53.4055 53.5539 53.6209 53.9018 54.0709 54.1986 54.2419 54.4388 54.8666 55.0120 55.1258 55.3326 55.5328 55.6410 55.6983 55.8482 55.9544 56.0779 56.1901 56.5780 56.7338 56.9203 57.1837 57.2765 57.4935 57.5914 57.7185 57.8514 58.1073 58.3291 58.3699 58.6972 58.9569 59.0685 59.4033 59.4347 59.6937 59.9345 60.2550 60.3526 60.5493 60.7999 60.8617 61.1915 61.3143 61.5254 61.8089 61.8528 62.0820 62.1792 62.4232 62.5292 62.6230 62.9119 63.1799 63.3294 63.6368 63.7424 63.9836 64.0914 64.2170 64.4320 64.7184 64.9471 65.1731 65.2696 65.3727 65.5927 65.7000 65.8343 66.1358 66.4050 66.7268 66.8895 66.9611 67.1044 67.3272 67.4906 67.7013 67.8756 67.9534 68.0480 68.3074 68.5542 68.6560 68.8385 69.2207 69.3298 69.7309 69.8317 69.9231 70.1782 70.7146 70.9499 71.3592 71.4922 71.8578 72.0896 72.2912 72.4795 73.0078 73.3385 73.5446 73.7259 73.9424 74.2973 74.4815 74.6287 74.8826 75.0918 75.2770 75.4424 75.7449 75.7899 75.9922 76.2834 76.4045 76.5916 76.9057 77.3175 77.3940 77.5139 77.6972 77.8715 78.0680 78.1993 78.3048 78.4714 78.6589 78.8226 79.0718 79.1752 79.3157 79.5220 79.5778 79.6795 79.8391 80.0201 80.1185 80.2355 80.5179 80.6043 81.0360 81.2225 81.2402 81.3837 81.4816 81.7833 81.8610 82.0086 82.2437 82.3363 82.4159 82.6336 82.9316 83.0534 83.1616 83.2283 83.4118 83.5273 83.5979 83.7677 83.8512 84.0900 84.1304 84.2742 84.5397 84.6379 84.7386 84.8495 84.9726 85.0931 85.3283 85.3669 85.4148 85.4786 85.5918 85.7865 85.8402 85.9350 86.0449 86.2140 86.3844 86.4956 86.6675 86.7739 86.8759 87.0507 87.1718 87.3983 87.4180 87.5869 87.5940 87.7579 87.9603 87.9745 88.2450 88.3428 88.4359 88.6542 88.7554 88.8764 88.9724 89.1479 89.1605 89.2653 89.3578 89.5696 89.6474 89.8644 89.9128 90.0674 90.2983 90.4236 90.6160 90.6468 90.8103 90.9969 91.1008 91.2527 91.4589 91.5959 91.6462 91.7132 91.9099 91.9555 92.2514 92.3426 92.4801 92.6480 92.7704 92.8867 93.1498 93.2439 93.4650 93.4954 93.6713 93.7226 93.9482 93.9732 94.0904 94.4763 94.6136 94.6870 94.8649 95.0600 95.2050 95.3846 95.4759 95.5683 95.6756 95.9231 96.0880 96.3083 96.4049 96.4157 96.6028 96.7631 96.9356 97.1680 97.3136 97.4569 97.5824 97.6485 97.6599 97.7734 98.0596 98.1454 98.3098 98.3627 98.6818 98.9821 99.0452 99.1253 99.4129 99.5281 99.6864 99.8234 99.9488 100.0988 100.3184 100.6598 100.6969 100.7578 101.0391 101.2503 101.5319 101.8204 102.0518 102.1539 102.2627 102.3820 102.5114 102.5906 102.9035 102.9617 103.2472 103.4491 103.5547 103.7090 103.9602 104.2349 104.3222 104.4900 104.5639 104.7578 105.0593 105.3778 105.4124 105.5665 105.6223 105.8263 106.0343 106.1687 106.1808 106.4423 106.5986 106.6498 106.8263 106.9722 107.2175 107.3366 107.4220 107.5438 107.7390 107.7607 108.1800 108.3688 108.4220 108.7412 108.9004 109.0007 109.0680 109.2020 109.3529 109.4541 109.6411 109.8083 109.8863 110.0200 110.1616 110.4281 110.5606 110.8721 111.1003 111.1809 111.2112 111.4845 111.7946 111.9973 112.0766 112.3285 112.5044 112.8169 113.0408 113.1233 113.3356 113.5917 113.7860 113.9166 114.1014 114.1421 114.1911 114.2664 114.6896 114.8069 114.9422 115.0124 115.2563 115.3260 115.4025 115.7909 115.9787 116.2361 116.2994 116.5253 116.9314 117.0341 117.2679 117.4026 117.6893 117.8541 118.0196 118.0335 118.1517 118.2909 118.4047 118.5150 118.7673 118.9026 119.1582 119.2539 119.4328 119.5559 119.6180 119.8067 119.9668 120.1622 120.4915 120.6827 120.7991 121.0857 121.2522 121.3934 121.9316 122.2435 122.2838 122.6591 122.8969 123.0842 123.3733 123.7412 124.2320 124.3952 124.8478 125.3694 125.4506 126.0732 126.3000 126.5385 126.6563 126.9876 127.2740 127.6406 127.9005 128.1021 128.3675 128.5983 129.2824 129.5056 129.8000 129.8546 130.2431 130.4178 130.5238 130.6854 130.9009 130.9973 131.3482 131.4288 131.6909 131.9709 132.2954 132.6642 132.9505 133.0911 133.2627 133.3179 133.6190 133.7173 133.8517 134.1059 134.3424 134.6181 134.6657 134.8211 135.1704 135.5599 135.8635 135.9033 136.7444 137.0142 137.2845 137.4159 137.9780 138.0830 138.5999 138.6867 139.0927 139.4357 139.8269 139.9295 139.9988 140.0922 140.6439 140.9548 141.3017 141.7133 142.0885 142.3152 142.6348 142.8497 142.9397 143.3632 143.8534 144.0968 144.5111 144.7138 144.8227 145.0426 145.3550 145.9278 145.9372 146.0768 146.2923 147.1034 147.3091 147.4656 147.7441 148.0166 148.1071 148.5113 148.6997 148.8200 149.0448 149.4732 149.7511 149.8690 150.1466 150.5335 150.8105 151.3359 151.7042 151.9273 152.0833 152.2900 152.7812 152.9554 152.9968 153.2431 153.8837 153.9677 154.5619 154.7717 155.2851 155.7824 156.1477 156.3294 156.4335 156.7622 157.1033 157.7934 158.2291 158.4893 158.8993 159.2991 159.6779 160.2494 160.7021 160.9226 161.4935 161.7429 163.6901 164.2716 164.7600 165.8333 165.9435 167.2855 168.2224 168.5741 168.7136 170.1575 170.9711 171.0167 172.0103 172.9026 174.5620 175.4490 176.6240 176.9632 177.8865 180.5718 181.0976 183.4093 183.4837 184.2496 186.3688 187.1184 187.3837 187.9978 188.2041 188.2494 188.3253 188.3532 188.4527 188.4977 188.6411 188.7641 188.8557 189.1827 189.2406 189.2906 189.4763 190.1158 190.1929 191.7982 192.5302 192.9011 193.1127 193.5480 193.9122 194.4302 194.9661 195.0911 195.7155 195.8569 196.1837 198.3803 199.0258 199.7878 201.7090 202.1468 202.3612 202.4484 203.3665 203.7551 204.0331 205.4019 206.3832 208.4562 209.7121 210.0425 221.9206 223.7556 224.1681 227.6143 227.8515 227.9923 228.1716 228.5547 229.9766 230.0340 231.5244 232.8359 233.1178 233.6401 235.2622 238.4375 239.7528 240.8076 242.3733 243.6571 244.0816 245.3753 246.2130 246.4587 247.3540 248.5292 248.9604 250.0340 250.9775 251.2364 295.0090 298.5905 313.1156 614.6405 619.1374 622.7355 624.6406 628.9663 632.6070 633.2734 634.5603 635.0132 635.6692 636.2759 637.3898 637.6175 640.3163 641.2240 642.2600 648.2729 654.0811 660.5884 714.4483 882.0705 888.5930 895.6482 904.3013 1198.9341 1212.4775 1558.6806 1563.0033 1563.1124 1565.0471 1567.3067 -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 Cl F F F F F O O N N N N 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 -0.078861 -0.182443 -0.186953 -0.164984 -0.163513 -0.161542 -0.345553 -0.485332 0.172691 -0.346214 -0.379107 -0.224384 0.041499 0.110044 -0.140029 -0.010192 0.479095 -0.193090 -0.003140 -0.033960 -0.168252 -0.113203 0.341803 0.265919 -0.159321 -0.161534 0.475607 -0.196769 -0.201555 -0.107509 0.241272 0.156588 0.133242 0.104204 0.148252 0.125139 0.116699 0.142747 0.141809 0.156048 0.153911 0.153351 0.158159 0.196992 0.192368 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 Cl F F F F F O O N N N N 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 17.0789 9.1824 9.1870 9.1650 9.1635 9.1615 8.3456 8.4853 6.8273 7.3462 7.3791 7.2244 5.9585 5.8900 6.1400 6.0102 5.5209 6.1931 6.0031 6.0340 6.1683 6.1132 5.6582 5.7341 6.1593 6.1615 5.5244 6.1968 6.2016 6.1075 5.7587 0.8434 0.8668 0.8958 0.8517 0.8749 0.8833 0.8573 0.8582 0.8440 0.8461 0.8466 0.8418 0.8030 0.8076 17.0000 9.0000 9.0000 9.0000 9.0000 9.0000 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 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 -0.0789 -0.1824 -0.1870 -0.1650 -0.1635 -0.1615 -0.3456 -0.4853 0.1727 -0.3462 -0.3791 -0.2244 0.0415 0.1100 -0.1400 -0.0102 0.4791 -0.1931 -0.0031 -0.0340 -0.1683 -0.1132 0.3418 0.2659 -0.1593 -0.1615 0.4756 -0.1968 -0.2016 -0.1075 0.2413 0.1566 0.1332 0.1042 0.1483 0.1251 0.1167 0.1427 0.1418 0.1560 0.1539 0.1534 0.1582 0.1970 0.1924 1.2534 1.1205 1.1229 1.1532 1.1513 1.1440 1.9600 2.0388 3.3646 2.8849 3.1097 3.2191 3.7549 3.5369 3.9136 3.9191 3.6152 4.0555 3.9792 3.9469 3.4854 4.0032 4.2228 3.7559 3.9713 3.8631 4.3840 3.9550 3.8886 3.8241 4.3913 1.0217 0.9878 0.9905 1.0147 1.0054 1.0032 1.0051 1.0218 1.0013 0.9953 1.0009 0.9901 1.0104 1.0050 1.2534 1.1205 1.1229 1.1532 1.1513 1.1440 1.9600 2.0388 3.3646 2.8849 3.1097 3.2191 3.7549 3.5369 3.9136 3.9191 3.6152 4.0555 3.9792 3.9469 3.4854 4.0032 4.2228 3.7559 3.9713 3.8631 4.3840 3.9550 3.8886 3.8241 4.3913 1.0217 0.9878 0.9905 1.0147 1.0054 1.0032 1.0051 1.0218 1.0013 0.9953 1.0009 0.9901 1.0104 1.0050 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.1050 1.0871 1.0820 1.1272 1.1209 1.1074 0.9448 0.9617 2.0029 1.0466 0.9539 1.2912 1.5519 1.5859 1.3783 1.3679 0.9504 0.9477 1.3607 1.3939 1.3419 0.9289 1.3302 0.9780 0.9622 0.9993 0.7669 1.4672 0.9769 1.4081 0.9799 0.9639 0.9751 1.3947 1.3070 0.9755 0.9574 0.9046 1.4683 0.9864 1.4413 0.9998 1.3921 0.9904 1.3720 0.9960 0.9907 0 18 1 22 2 22 3 26 4 26 5 26 6 15 6 19 7 30 8 9 8 12 8 16 9 23 10 16 10 23 11 30 11 43 11 44 12 14 12 17 13 14 13 15 13 18 14 31 15 32 15 33 16 20 17 21 17 34 18 21 19 22 19 35 19 36 20 24 20 25 21 37 22 26 23 30 24 27 24 38 25 28 25 39 27 29 27 40 28 29 28 41 29 42 -0.025748512 -2061.600125232560 -25.87429 28.10416 2.22987 1.91213 -5.04567 -3.13354 2.42233 -2.00142 0.42090 3.86892 9.83401