Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 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 H 1 1 2 2 2 3 4 4 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 5 397.1462999999997 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47nClClOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:.0922,-4.9934,-1.1077;-1.4726,-7.1487,.0092;1.2701,-1.2209,.5101;-.4273,-.7897,-.8773;1.2119,4.4246,-1.2487;4.5097,-.6114,.5792;-2.0447,-2.1882,1.4633;-1.9048,-3.1014,.2943;-.67,-2.435,.85;-2.7472,-.868,1.2736;-2.2389,-2.7801,2.8376;-2.0636,-4.5666,.4279;.0185,-1.4089,.0538;-1.2588,-5.4487,-.1468;2.0259,-.2001,-.1218;1.6005,1.1871,.3037;3.4131,-.4474,.2792;1.532,2.1896,-.65;1.3044,1.4573,1.6347;1.185,3.4796,-.269;.9456,2.7459,1.997;.8891,3.7657,1.0575;.3581,5.4945,-1.2272;.8885,6.7278,-1.5775;-.9949,5.3576,-.9423;.0553,7.8348,-1.6466;-1.8136,6.4763,-1.0036;-1.2965,7.7162,-1.3552;-2.2515,-2.6969,-.654;-.0128,-3.0515,1.4527;-2.3471,-.1118,1.9518;-3.8087,-.9854,1.501;-2.6751,-.4831,.2584;-1.8949,-2.0822,3.6029;-1.6915,-3.7133,2.9751;-3.2956,-2.9809,3.025;-2.8994,-4.9448,1.006;1.9818,-.2911,-1.2125;1.7532,1.977,-1.6894;1.3562,.68,2.3864;.7181,2.9685,3.0312;.6257,4.7687,1.3678;1.9443,6.8157,-1.8017;-1.4135,4.3932,-.682;.4706,8.7947,-1.9252;-2.868,6.3721,-.7819;-1.9434,8.5822,-1.4047; 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 1585 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 216 Dim 1156 ENuc 2702.2119176949 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.950e-06 Time for diagonalization 0.420 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.334 sec Total time needed 0.768 sec 17 17 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 1 397.1462999999997 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47nClClOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:.0922,-4.9934,-1.1077;-1.4726,-7.1487,.0092;1.2701,-1.2209,.5101;-.4273,-.7897,-.8773;1.2119,4.4246,-1.2487;4.5097,-.6114,.5792;-2.0447,-2.1882,1.4633;-1.9048,-3.1015,.2943;-.67,-2.435,.85;-2.7472,-.868,1.2736;-2.2389,-2.7801,2.8376;-2.0636,-4.5666,.4279;.0185,-1.4089,.0538;-1.2588,-5.4487,-.1468;2.0259,-.2001,-.1218;1.6005,1.1871,.3037;3.4131,-.4474,.2792;1.532,2.1896,-.65;1.3044,1.4573,1.6347;1.185,3.4796,-.269;.9456,2.7459,1.997;.8891,3.7657,1.0575;.3581,5.4945,-1.2272;.8885,6.7278,-1.5775;-.9949,5.3576,-.9423;.0553,7.8348,-1.6466;-1.8136,6.4763,-1.0036;-1.2965,7.7162,-1.3552;-2.2515,-2.6969,-.654;-.0128,-3.0515,1.4527;-2.3471,-.1118,1.9518;-3.8086,-.9854,1.501;-2.675,-.4831,.2584;-1.8949,-2.0822,3.6029;-1.6915,-3.7133,2.9751;-3.2956,-2.9809,3.025;-2.8994,-4.9448,1.006;1.9818,-.2911,-1.2125;1.7532,1.977,-1.6894;1.3562,.68,2.3864;.7181,2.9685,3.0312;.6257,4.7687,1.3678;1.9443,6.8157,-1.8017;-1.4135,4.3932,-.682;.4706,8.7947,-1.9252;-2.868,6.3721,-.7819;-1.9434,8.5822,-1.4047; 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" 397.1462999999997 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47nClClOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:.0922,-4.9934,-1.1077;-1.4726,-7.1487,.0092;1.2701,-1.2209,.5101;-.4273,-.7897,-.8773;1.2119,4.4246,-1.2487;4.5097,-.6114,.5792;-2.0447,-2.1882,1.4633;-1.9048,-3.1014,.2943;-.67,-2.435,.85;-2.7472,-.868,1.2736;-2.2389,-2.7801,2.8376;-2.0636,-4.5666,.4279;.0185,-1.4089,.0538;-1.2588,-5.4487,-.1468;2.0259,-.2001,-.1218;1.6005,1.1871,.3037;3.4131,-.4474,.2792;1.532,2.1896,-.65;1.3044,1.4573,1.6347;1.185,3.4796,-.269;.9456,2.7459,1.997;.8891,3.7657,1.0575;.3581,5.4945,-1.2272;.8885,6.7278,-1.5775;-.9949,5.3576,-.9423;.0553,7.8348,-1.6466;-1.8136,6.4763,-1.0036;-1.2965,7.7162,-1.3552;-2.2515,-2.6969,-.654;-.0128,-3.0515,1.4527;-2.3471,-.1118,1.9518;-3.8087,-.9854,1.501;-2.6751,-.4831,.2584;-1.8949,-2.0822,3.6029;-1.6915,-3.7133,2.9751;-3.2956,-2.9809,3.025;-2.8994,-4.9448,1.006;1.9818,-.2911,-1.2125;1.7532,1.977,-1.6894;1.3562,.68,2.3864;.7181,2.9685,3.0312;.6257,4.7687,1.3678;1.9443,6.8157,-1.8017;-1.4135,4.3932,-.682;.4706,8.7947,-1.9252;-2.868,6.3721,-.7819;-1.9434,8.5822,-1.4047; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 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 2773 GEPOL Volume 2956.2238 GEPOL Surface-area 1638.3101 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.8s -2050.68463700 2702.21191769 -4752.89655470 -8179.97390765 3427.07735296 -0.03091895 -4095.16047884 2044.47584184 2.00303686 107.999902443561 107.999902443561 215.999804887122 -151.863411778101 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.6939 -2765.6689 -525.2201 -524.6728 -523.3927 -392.9131 -283.6830 -282.8648 -282.8397 -281.7400 -281.5589 -281.2524 -280.5647 -280.5422 -280.3490 -280.3251 -280.2565 -280.0026 -279.9731 -279.9171 -279.8804 -279.8476 -279.8317 -279.7988 -279.7469 -279.6610 -279.3340 -279.2658 -260.9620 -260.9370 -199.8030 -199.7801 -199.5604 -199.5487 -199.5307 -199.5260 -34.1587 -33.0391 -31.5657 -28.4995 -28.4461 -27.6190 -27.2045 -26.6741 -26.0526 -25.3905 -24.2749 -24.0777 -23.7201 -23.6019 -23.0959 -22.9679 -21.9703 -21.2715 -20.6133 -20.0725 -19.7040 -19.4641 -19.0307 -18.3788 -17.9807 -17.7985 -17.4856 -17.1276 -16.9260 -16.5707 -16.1807 -16.0897 -16.0509 -15.9070 -15.7798 -15.6629 -15.1475 -14.8210 -14.7384 -14.5287 -14.3346 -14.2684 -14.0839 -14.0408 -13.8940 -13.7428 -13.6646 -13.3822 -13.2467 -13.0324 -12.9805 -12.9164 -12.8421 -12.6345 -12.5141 -12.3648 -12.2735 -12.1747 -12.0807 -11.9969 -11.7783 -11.7628 -11.3991 -11.2596 -10.8851 -10.6590 -10.3349 -9.6648 -9.4917 -9.4162 -9.2376 -8.5078 0.9923 1.3547 1.4174 1.6841 1.9138 2.0717 2.4875 2.6094 2.9854 3.1344 3.4561 3.7024 3.8284 4.0044 4.0935 4.2206 4.3640 4.5285 4.6355 4.7149 4.7694 4.9725 5.0451 5.2280 5.2545 5.4913 5.5452 5.6795 5.8225 5.9616 6.0919 6.2158 6.2567 6.3509 6.4603 6.5108 6.6986 6.8608 6.8823 6.9915 7.1548 7.3971 7.4633 7.6247 7.6710 7.7329 7.7874 7.8992 8.0333 8.0632 8.1317 8.2613 8.3555 8.3997 8.4959 8.5022 8.6817 8.7850 8.8818 8.9340 9.0357 9.1446 9.2836 9.4478 9.4988 9.5893 9.6483 9.8103 9.8405 10.0037 10.0660 10.1612 10.2649 10.3037 10.4424 10.5729 10.6464 10.7816 10.8536 10.9719 11.0645 11.1200 11.3076 11.4781 11.4956 11.5876 11.6171 11.6987 11.7515 11.8219 11.9609 12.0479 12.1506 12.2787 12.3947 12.5127 12.5298 12.5996 12.7302 12.8169 12.9028 12.9335 13.1173 13.2280 13.3010 13.4600 13.5263 13.6688 13.7215 13.8005 13.8392 13.9204 13.9240 14.0749 14.1597 14.2216 14.2970 14.4657 14.4956 14.5761 14.6121 14.7169 14.7538 14.8820 14.9616 15.0775 15.2146 15.2777 15.3223 15.3658 15.5040 15.5469 15.7056 15.7528 15.9733 16.0340 16.1013 16.2282 16.2441 16.2886 16.4446 16.5183 16.6110 16.7725 16.9334 17.0490 17.1309 17.1767 17.3080 17.4017 17.6122 17.7463 17.8614 17.9199 18.2000 18.3740 18.5130 18.6815 18.8288 18.9027 19.1081 19.1660 19.2531 19.3849 19.4847 19.6788 19.8457 19.9829 20.0441 20.2253 20.4157 20.5018 20.5762 20.6919 20.8732 20.9690 21.0784 21.1525 21.2268 21.2917 21.3988 21.5428 21.5817 21.7514 21.8338 21.9388 22.2251 22.2815 22.4196 22.8602 23.0512 23.1199 23.1381 23.2947 23.3863 23.4665 23.7257 23.8787 24.0154 24.0831 24.1384 24.2451 24.4502 24.5951 24.8018 24.8697 25.0853 25.2770 25.4592 25.7394 25.8112 25.9447 26.0006 26.2958 26.5073 26.5493 26.7964 26.9229 27.1291 27.2303 27.3275 27.4320 27.5943 27.7478 27.8476 27.9214 28.1170 28.2217 28.5238 28.6795 28.7889 28.8483 29.1102 29.1950 29.2769 29.4139 29.5294 29.5774 29.7204 29.8705 29.8819 29.9735 29.9945 30.1482 30.3815 30.7037 30.7854 30.9765 31.1753 31.2193 31.4012 31.5572 31.7205 31.8289 31.9351 32.1059 32.2580 32.4059 32.6050 32.7105 32.7958 32.9161 32.9362 33.2239 33.3038 33.4944 33.6835 33.6928 33.7312 33.9244 34.0224 34.1412 34.3418 34.4841 34.7032 34.8468 34.9546 35.0975 35.1225 35.3311 35.3940 35.6790 35.9574 35.9747 36.1055 36.2289 36.4481 36.5381 36.8315 36.8796 37.0347 37.2938 37.3234 37.5236 37.5691 37.6645 37.8368 37.9731 37.9859 38.1238 38.1417 38.3028 38.3988 38.4503 38.7384 38.8842 38.9903 39.0591 39.1771 39.3223 39.4057 39.6897 39.7293 39.9017 39.9619 40.2517 40.3184 40.4418 40.5861 40.6374 40.8547 41.0283 41.1589 41.3930 41.4994 41.7047 41.7980 42.0001 42.2348 42.3694 42.4231 42.4607 42.7166 42.9071 42.9463 42.9742 43.1812 43.2353 43.4124 43.6098 43.6741 43.7824 43.8922 44.0984 44.3229 44.3709 44.5533 44.6499 44.7824 44.8437 44.9547 45.1252 45.3900 45.4777 45.5560 45.6276 45.8999 45.9268 46.2229 46.2720 46.4938 46.6091 46.8578 46.9507 47.0790 47.2894 47.3470 47.4336 47.5361 47.7760 48.0179 48.1276 48.2622 48.3610 48.4360 48.6858 49.1068 49.1082 49.4387 49.5013 49.8075 49.9433 50.1403 50.1771 50.3620 50.5876 50.7691 50.9058 51.0009 51.3366 51.4933 51.6470 51.7094 51.8342 52.0264 52.0687 52.2430 52.2697 52.4335 52.8345 52.8499 52.8946 53.0801 53.2139 53.7597 53.8953 54.1601 54.3999 54.6524 54.7454 54.9389 55.0880 55.1762 55.5301 55.6976 55.7556 56.1307 56.1835 56.2713 56.4762 56.8115 56.9178 57.0104 57.1271 57.2834 57.4060 57.7895 57.9350 58.1656 58.2387 58.5103 58.8374 59.0436 59.1418 59.1907 59.2756 59.4630 59.6296 59.7281 59.9349 60.1511 60.3386 60.4288 60.5595 60.6950 61.4494 61.6145 61.7097 61.9976 62.3132 62.5253 62.8535 62.9622 63.0417 63.4003 63.5820 63.6964 63.8587 63.8920 64.1129 64.3109 64.4100 64.6441 64.7887 64.9317 65.1411 65.3403 65.3650 65.6261 65.7005 66.2380 66.4169 66.5759 66.7842 67.0497 67.1964 67.3728 67.4515 67.5231 67.6437 67.7098 68.1963 68.2525 68.4549 68.7427 68.9081 69.0240 69.3809 69.4363 69.9059 70.1248 70.6875 71.0661 71.4498 71.5456 71.8126 71.8358 72.0714 72.2562 72.4422 72.9550 73.0681 73.4847 73.8172 74.1200 74.1492 74.1710 74.4418 74.5448 74.9800 75.0526 75.3354 75.5309 75.8631 75.9593 76.1551 76.3077 76.3695 76.6677 76.7857 76.9094 77.1079 77.2095 77.3810 77.5427 77.8762 77.9526 77.9666 78.2167 78.3335 78.5211 78.7107 78.7916 78.8335 79.0409 79.1315 79.4309 79.4994 79.5847 79.6644 79.7169 79.9012 80.0156 80.1309 80.3413 80.5077 80.5310 80.8444 81.0169 81.1769 81.4656 81.5376 81.6844 81.8236 82.0291 82.1087 82.2093 82.3676 82.4966 82.5984 82.6586 82.6969 82.8685 83.0682 83.2620 83.3895 83.6000 83.7868 83.9560 83.9795 84.1260 84.3396 84.6201 84.6708 84.8862 84.9525 85.0675 85.1600 85.2383 85.3986 85.4698 85.6338 85.6988 85.8444 85.8984 85.9552 86.0920 86.1084 86.2356 86.4192 86.4773 86.6672 86.7078 86.8379 87.2759 87.3912 87.6533 87.7957 87.9794 88.1486 88.2142 88.3543 88.5280 88.6626 88.7421 88.8409 88.9481 88.9753 89.1098 89.2268 89.3730 89.4185 89.5334 89.6284 89.7131 89.8922 90.0032 90.1708 90.3172 90.5311 90.6756 90.7232 90.8504 90.9673 91.0436 91.1895 91.2521 91.5026 91.6797 91.9823 92.0260 92.1810 92.3490 92.6136 92.6618 92.7769 93.0069 93.0803 93.1521 93.2582 93.3923 93.4390 93.5522 93.6238 93.7607 93.7983 93.9493 93.9967 94.1582 94.2933 94.3926 94.6202 94.7225 94.9519 95.0758 95.2652 95.3244 95.3924 95.4333 95.5407 95.7455 96.0042 96.0879 96.2828 96.4020 96.4427 96.6526 96.7660 96.9259 97.1289 97.3404 97.4719 97.6099 97.6501 97.6894 97.8639 97.9330 98.1501 98.2762 98.3860 98.4558 98.5193 98.6022 98.9189 99.1797 99.2984 99.3302 99.5695 99.9296 100.0705 100.4195 100.4734 100.5844 100.7677 100.9933 101.0857 101.3484 101.6529 101.9479 102.0183 102.0789 102.2652 102.6332 102.8107 102.9368 103.2802 103.4122 103.8086 103.9612 104.1050 104.4734 104.5412 104.7507 104.9726 105.1824 105.2191 105.3455 105.4158 105.5764 105.6356 105.6981 105.8039 106.0192 106.1847 106.2198 106.2504 106.4491 106.5949 106.7939 106.8878 106.9732 107.3116 107.4607 107.5631 107.7652 107.9252 108.1116 108.2207 108.4562 108.5098 108.8303 108.9949 109.3029 109.4055 109.4800 109.6986 109.8892 110.1607 110.2080 110.3761 110.4559 110.6870 110.8479 111.0374 111.1049 111.3581 111.6202 111.7599 111.8125 112.1220 112.3161 112.4337 112.5758 112.6508 112.8381 113.2148 113.3386 113.3694 113.5096 113.8511 114.0618 114.1484 114.3208 114.4979 114.6355 114.6751 114.8491 115.1255 115.3264 115.4049 115.5634 115.7183 115.9253 116.2272 116.4240 116.5418 116.6102 116.7397 116.8571 117.1038 117.1521 117.3822 117.4885 117.5820 117.6997 117.8197 117.9564 118.0646 118.1366 118.2091 118.4625 118.5802 118.7018 118.8209 119.0295 119.1003 119.3363 119.6839 119.7846 119.9703 120.0871 120.2782 120.3925 120.5652 120.6215 120.9336 121.0296 121.1641 121.7394 121.7530 121.8588 122.1337 122.2288 122.4682 122.6519 122.8429 123.0283 123.2798 123.6950 123.9490 124.1204 124.3534 125.0232 125.1932 125.4106 125.9052 126.0253 126.1293 126.3769 126.5163 126.8904 126.9383 127.5613 127.7913 127.8968 128.0426 128.6536 128.8502 128.9235 129.1265 129.4983 129.5801 129.7044 129.8770 130.1286 130.2199 130.3669 130.5738 130.6861 130.9180 131.2729 131.4366 131.5596 131.7334 132.0380 132.2417 132.5309 132.6335 132.8132 132.9754 133.1133 133.4803 133.9805 134.1956 134.3504 134.4507 134.7227 135.0235 135.3909 135.5534 135.8089 136.0948 136.1763 136.5080 137.1694 137.5804 137.7040 138.1484 138.2664 138.3473 138.5349 138.8120 139.1459 139.3935 139.5412 140.3348 140.4306 141.0953 141.3469 141.4831 141.5873 142.1986 142.5662 142.8040 143.3390 143.6796 143.8838 144.1820 144.2676 144.3829 144.4470 144.6808 144.7908 144.9439 145.4121 145.6773 145.8379 146.0008 146.0264 146.4547 146.8510 147.2482 147.4152 147.8542 147.9277 148.1443 148.2395 148.6235 148.6459 149.1085 149.5314 149.7532 149.9809 150.1155 150.2205 150.7265 150.9569 151.3817 151.7982 151.8481 152.4085 152.4581 152.7559 153.0179 153.7323 154.1548 154.6035 154.8071 155.0471 155.6590 155.8769 156.0570 156.4704 156.6126 157.0822 157.2353 157.6587 157.9878 158.7696 159.3038 159.4431 159.6157 159.7356 160.0298 160.5950 161.0406 161.4609 161.6784 162.0173 162.4726 164.1192 164.6661 165.5127 166.8840 167.9513 169.2922 170.3056 171.8543 172.3197 172.8060 173.0429 174.0997 175.7873 177.8087 178.1472 178.9426 180.9076 182.2519 184.9528 186.4636 186.9447 187.3767 189.0462 189.5862 192.1039 192.4320 193.3917 195.5112 196.2219 198.8825 202.1632 204.9621 206.6425 206.9310 221.3546 222.1586 222.3943 222.9860 223.2999 223.8229 225.7985 226.1522 228.0977 229.4214 294.6154 294.9297 295.8981 298.2079 308.7174 313.3183 607.5528 617.9007 620.9813 625.7621 630.0809 631.3115 631.5195 632.5026 633.6530 634.3079 634.3601 635.1450 636.6328 636.6961 637.5837 640.0891 642.1384 642.6761 647.7879 650.6439 657.3261 658.0076 703.5377 708.8453 876.1941 1200.3219 1212.6300 1214.9476 -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 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 H -0.049225 -0.055046 -0.279565 -0.436744 -0.324324 -0.087782 0.131079 -0.021644 -0.141475 -0.268203 -0.280006 -0.219300 0.384146 0.075328 0.403571 0.035227 -0.226486 -0.236547 -0.224471 0.272173 -0.137612 -0.179319 0.282322 -0.245968 -0.196128 -0.122070 -0.141786 -0.183213 0.111227 0.114664 0.097494 0.099201 0.095186 0.099964 0.094512 0.102381 0.139969 0.140736 0.133352 0.147320 0.159523 0.157446 0.145857 0.158929 0.158055 0.158978 0.158274 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 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 H 17.0492 17.0550 8.2796 8.4367 8.3243 7.0878 5.8689 6.0216 6.1415 6.2682 6.2800 6.2193 5.6159 5.9247 5.5964 5.9648 6.2265 6.2365 6.2245 5.7278 6.1376 6.1793 5.7177 6.2460 6.1961 6.1221 6.1418 6.1832 0.8888 0.8853 0.9025 0.9008 0.9048 0.9000 0.9055 0.8976 0.8600 0.8593 0.8666 0.8527 0.8405 0.8426 0.8541 0.8411 0.8419 0.8410 0.8417 17.0000 17.0000 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 1.0000 -0.0492 -0.0550 -0.2796 -0.4367 -0.3243 -0.0878 0.1311 -0.0216 -0.1415 -0.2682 -0.2800 -0.2193 0.3841 0.0753 0.4036 0.0352 -0.2265 -0.2365 -0.2245 0.2722 -0.1376 -0.1793 0.2823 -0.2460 -0.1961 -0.1221 -0.1418 -0.1832 0.1112 0.1147 0.0975 0.0992 0.0952 0.1000 0.0945 0.1024 0.1400 0.1407 0.1334 0.1473 0.1595 0.1574 0.1459 0.1589 0.1581 0.1590 0.1583 1.2806 1.2508 2.1173 2.0750 2.0809 3.1139 3.7253 3.8745 3.8299 3.8930 3.9140 3.9069 4.1674 4.1867 3.7212 3.6177 4.0769 4.0893 3.9622 3.7656 3.9162 3.9156 3.6882 4.0098 3.9195 3.8849 3.8889 3.9048 1.0235 1.0235 1.0006 1.0017 1.0169 1.0029 0.9991 0.9997 1.0084 1.0194 1.0189 1.0128 0.9908 0.9955 1.0082 0.9964 0.9892 0.9903 0.9904 1.2806 1.2508 2.1173 2.0750 2.0809 3.1139 3.7253 3.8745 3.8299 3.8930 3.9140 3.9069 4.1674 4.1867 3.7212 3.6177 4.0769 4.0893 3.9622 3.7656 3.9162 3.9156 3.6882 4.0098 3.9195 3.8849 3.8889 3.9048 1.0235 1.0235 1.0006 1.0017 1.0169 1.0029 0.9991 0.9997 1.0084 1.0194 1.0189 1.0128 0.9908 0.9955 1.0082 0.9964 0.9892 0.9903 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.1941 1.1487 1.1292 0.8583 1.9261 0.9640 0.9231 3.0581 0.9581 0.8329 0.9499 0.9314 0.9306 0.9845 0.9971 1.0046 1.0211 0.9945 0.9893 0.9836 0.9888 0.9870 0.9948 1.8710 0.9696 0.8906 0.9351 0.9858 1.4210 1.3181 1.4109 0.9707 1.4484 0.9949 1.3588 1.4122 0.9773 0.9656 1.3867 1.3554 1.4316 0.9833 1.4196 0.9694 1.4057 0.9778 1.4122 0.9757 0.9814 0 13 1 13 2 12 2 14 3 12 4 19 4 22 5 16 6 7 6 8 6 9 6 10 7 8 7 11 7 28 8 12 8 29 9 30 9 31 9 32 10 33 10 34 10 35 11 13 11 36 14 15 14 16 14 37 15 17 15 18 17 19 17 38 18 20 18 39 19 21 20 21 20 40 21 41 22 23 22 24 23 25 23 42 24 26 24 43 25 27 25 44 26 27 26 45 27 46 -0.024123884 -2050.708760886037 -15.02797 12.44563 -2.58235 39.00284 -38.03089 0.97195 13.15738 -11.98072 1.17665 2.99962 7.62442