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:-4.1027,-2.0858,1.9097;-5.4501,-1.3579,-.5361;1.7409,-1.8291,-1.1057;1.0764,-2.0704,1.0146;1.078,3.0986,-.831;4.5995,-1.5306,-2.7147;-.9868,-3.9843,-.4978;-1.6624,-2.756,.0438;-.411,-2.6116,-.7917;-.3064,-4.9003,.4883;-1.5863,-4.7145,-1.6739;-2.9303,-2.2626,-.5118;.8395,-2.1532,-.1615;-4.0086,-1.9523,.1964;2.9955,-1.3475,-.6591;2.9577,.0905,-.1878;3.8814,-1.4603,-1.8209;2.0136,.9716,-.6898;3.9138,.5226,.7222;2.0251,2.2976,-.273;3.9262,1.8523,1.1107;2.9899,2.7502,.6189;.7321,4.2911,-.2483;.776,5.4282,-1.0399;.2863,4.3535,1.0659;.3645,6.6436,-.5097;-.1088,5.5766,1.5872;-.0724,6.7239,.8048;-1.5236,-2.6015,1.1081;-.5453,-2.2745,-1.8137;.552,-5.3957,.0299;-1.0035,-5.6779,.8056;.0371,-4.3881,1.3848;-2.0033,-4.0458,-2.4262;-2.383,-5.3832,-1.3424;-.826,-5.324,-2.1657;-2.998,-2.1358,-1.586;3.4079,-1.987,.129;1.2638,.6513,-1.4032;4.6451,-.1701,1.1195;4.6754,2.2014,1.8091;3.0246,3.7851,.9326;1.1197,5.3604,-2.0646;.2442,3.4607,1.6777;.3922,7.5305,-1.1294;-.4516,5.6293,2.6126;-.386,7.6737,1.2178; 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 2700.6781364609 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 6.929e-06 Time for diagonalization 0.433 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.430 sec Total time needed 0.878 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:-4.1027,-2.0858,1.9097;-5.4501,-1.3579,-.5361;1.7409,-1.8291,-1.1057;1.0764,-2.0704,1.0146;1.078,3.0986,-.831;4.5995,-1.5306,-2.7147;-.9868,-3.9843,-.4978;-1.6624,-2.756,.0438;-.411,-2.6116,-.7917;-.3064,-4.9003,.4883;-1.5863,-4.7145,-1.6739;-2.9303,-2.2626,-.5118;.8395,-2.1532,-.1615;-4.0086,-1.9523,.1964;2.9955,-1.3475,-.6591;2.9577,.0905,-.1878;3.8814,-1.4603,-1.8209;2.0136,.9716,-.6898;3.9138,.5226,.7222;2.0251,2.2976,-.273;3.9262,1.8523,1.1107;2.9899,2.7502,.6189;.7321,4.2911,-.2483;.776,5.4282,-1.0399;.2863,4.3535,1.0659;.3645,6.6436,-.5097;-.1088,5.5766,1.5872;-.0724,6.7239,.8048;-1.5236,-2.6015,1.1081;-.5453,-2.2745,-1.8137;.552,-5.3957,.0299;-1.0035,-5.6779,.8056;.0371,-4.3881,1.3848;-2.0033,-4.0458,-2.4262;-2.383,-5.3832,-1.3424;-.826,-5.324,-2.1657;-2.998,-2.1358,-1.586;3.4079,-1.987,.129;1.2638,.6513,-1.4032;4.6451,-.1701,1.1195;4.6754,2.2014,1.8091;3.0246,3.7851,.9326;1.1197,5.3604,-2.0646;.2442,3.4607,1.6777;.3922,7.5305,-1.1294;-.4516,5.6293,2.6126;-.3859,7.6737,1.2178; 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:-4.1027,-2.0858,1.9097;-5.4501,-1.3579,-.5361;1.7409,-1.8291,-1.1057;1.0764,-2.0704,1.0146;1.078,3.0986,-.831;4.5995,-1.5306,-2.7147;-.9868,-3.9843,-.4978;-1.6624,-2.756,.0438;-.411,-2.6116,-.7917;-.3064,-4.9003,.4883;-1.5863,-4.7145,-1.6739;-2.9303,-2.2626,-.5118;.8395,-2.1532,-.1615;-4.0086,-1.9523,.1964;2.9955,-1.3475,-.6591;2.9577,.0905,-.1878;3.8814,-1.4603,-1.8209;2.0136,.9716,-.6898;3.9138,.5226,.7222;2.0251,2.2976,-.273;3.9262,1.8523,1.1107;2.9899,2.7502,.6189;.7321,4.2911,-.2483;.776,5.4282,-1.0399;.2863,4.3535,1.0659;.3645,6.6436,-.5097;-.1088,5.5766,1.5872;-.0724,6.7239,.8048;-1.5236,-2.6015,1.1081;-.5453,-2.2745,-1.8137;.552,-5.3957,.0299;-1.0035,-5.6779,.8056;.0371,-4.3881,1.3848;-2.0033,-4.0458,-2.4262;-2.383,-5.3832,-1.3424;-.826,-5.324,-2.1657;-2.998,-2.1358,-1.586;3.4079,-1.987,.129;1.2638,.6513,-1.4032;4.6451,-.1701,1.1195;4.6754,2.2014,1.8091;3.0246,3.7851,.9326;1.1197,5.3604,-2.0646;.2442,3.4607,1.6777;.3922,7.5305,-1.1294;-.4516,5.6293,2.6126;-.386,7.6737,1.2178; 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 2769 GEPOL Volume 2953.9540 GEPOL Surface-area 1646.5499 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -2050.68642098 2700.67813646 -4751.36455744 -8176.86678588 3425.50222844 -0.03223687 -4095.15181314 2044.46539216 2.00304286 107.999941485846 107.999941485846 215.999882971693 -151.862602820491 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 -2765.6665 -2765.6219 -525.2622 -524.6693 -523.4495 -392.9213 -283.7468 -282.8698 -282.8003 -281.7671 -281.5273 -281.2637 -280.6470 -280.5630 -280.3895 -280.3659 -280.3286 -279.9894 -279.9362 -279.8758 -279.8544 -279.8418 -279.8408 -279.8149 -279.7774 -279.6951 -279.3370 -279.2907 -260.9348 -260.8896 -199.7761 -199.7330 -199.5307 -199.5236 -199.4827 -199.4792 -34.2090 -33.0329 -31.6312 -28.4614 -28.4314 -27.6774 -27.1951 -26.6874 -26.0111 -25.4035 -24.2727 -24.1095 -23.7295 -23.6052 -23.1392 -22.9737 -21.9920 -21.2832 -20.6173 -20.0984 -19.7400 -19.1640 -19.0187 -18.5284 -18.1911 -18.0741 -17.4469 -16.9924 -16.9274 -16.5054 -16.1900 -16.1663 -16.0428 -15.9493 -15.8116 -15.3920 -15.1013 -14.8557 -14.7539 -14.5635 -14.3401 -14.2848 -14.0754 -14.0410 -13.9315 -13.7457 -13.6729 -13.4213 -13.3397 -13.0256 -12.9799 -12.9282 -12.8158 -12.7150 -12.4686 -12.3594 -12.3032 -12.1710 -12.0549 -11.9198 -11.7460 -11.7352 -11.4598 -11.3564 -11.1997 -10.8584 -10.3207 -9.6607 -9.4803 -9.3924 -8.9301 -8.5455 1.0287 1.3994 1.4902 1.6672 1.9211 2.0409 2.4642 2.5731 3.0063 3.1837 3.4155 3.7581 3.8508 4.0643 4.1681 4.3627 4.5594 4.6023 4.6831 4.7853 4.8652 4.8927 4.9871 5.2091 5.3010 5.3307 5.6591 5.7094 5.8237 6.0008 6.0277 6.1613 6.2514 6.4311 6.5182 6.6026 6.6976 6.8352 6.9847 7.0353 7.1638 7.3551 7.4454 7.5268 7.6338 7.7677 7.7981 7.9005 7.9664 8.0360 8.0807 8.1614 8.2602 8.3294 8.4277 8.5116 8.5579 8.6972 8.8327 8.8952 8.9823 9.2120 9.2381 9.4187 9.4743 9.5683 9.6708 9.9153 9.9279 10.0529 10.1000 10.1987 10.4022 10.4440 10.4610 10.5359 10.6044 10.8223 10.9520 11.0265 11.1381 11.2857 11.3166 11.3953 11.4634 11.5313 11.5841 11.6366 11.7991 11.8783 11.9361 12.0304 12.1227 12.2007 12.4307 12.4707 12.4905 12.6583 12.7298 12.8649 12.9375 12.9542 13.0285 13.1238 13.1607 13.4053 13.4274 13.4654 13.5432 13.5924 13.7537 13.8124 13.8677 13.9242 13.9763 14.0714 14.2401 14.3061 14.3332 14.5521 14.6712 14.7938 14.8658 14.9233 14.9930 15.1037 15.2085 15.2526 15.3739 15.5320 15.6682 15.7553 15.8000 15.9173 15.9508 15.9667 16.0368 16.1384 16.2745 16.3083 16.3875 16.5409 16.6256 16.6573 16.8786 16.9074 17.0732 17.2643 17.3966 17.4587 17.6595 17.7044 17.8633 18.0157 18.1512 18.3178 18.4903 18.5923 18.7064 18.8554 19.0193 19.1658 19.2395 19.3388 19.6525 19.7551 19.8570 19.8832 20.0261 20.1291 20.4454 20.5257 20.5687 20.6998 20.8935 20.9787 21.0758 21.1536 21.2568 21.3368 21.3754 21.5788 21.6176 21.6955 21.7652 22.0956 22.2303 22.3403 22.5269 22.7038 22.7545 22.8746 22.9720 23.1914 23.4468 23.5985 23.6775 23.7409 23.9609 23.9957 24.2476 24.3285 24.3984 24.5003 24.6519 24.7904 24.9814 25.1563 25.2191 25.3933 25.6099 25.9523 26.0382 26.1723 26.2908 26.4603 26.6778 26.6987 26.8469 27.0725 27.1041 27.2813 27.4566 27.6894 27.8149 28.0055 28.0805 28.1994 28.4364 28.5249 28.6684 28.7262 28.9066 29.0444 29.3048 29.3993 29.4986 29.5105 29.5915 29.8496 29.9705 30.1357 30.1992 30.3948 30.4458 30.5464 30.9966 31.1192 31.2166 31.2657 31.3810 31.6489 31.7474 31.9212 31.9642 31.9798 32.2314 32.3551 32.4601 32.6064 32.8204 32.9026 32.9480 32.9632 33.1632 33.2668 33.4313 33.6671 33.9208 33.9918 34.1691 34.2217 34.3066 34.4506 34.5875 34.7617 34.9288 35.1289 35.2055 35.3442 35.4433 35.6456 35.7710 35.8504 36.0035 36.0687 36.2974 36.4881 36.5304 36.6517 36.6930 36.9464 37.1427 37.2343 37.3597 37.5073 37.6024 37.7217 37.8262 38.0399 38.1244 38.3442 38.4819 38.5231 38.7396 38.8868 38.9568 39.0773 39.1472 39.3554 39.4869 39.5180 39.7246 39.8589 39.9129 40.0877 40.3064 40.4365 40.5367 40.7513 40.8866 41.0758 41.2042 41.2791 41.4069 41.5546 41.7538 41.8505 42.0026 42.2956 42.3981 42.5629 42.6181 42.6941 42.8503 42.9171 43.3137 43.3713 43.4636 43.7418 43.7736 43.9151 44.0800 44.1093 44.2860 44.3591 44.4444 44.5174 44.6021 44.7841 44.9679 45.1837 45.4825 45.5447 45.6118 45.6414 45.7809 45.9857 46.0713 46.1739 46.4077 46.5022 46.8966 47.1231 47.1929 47.3264 47.5824 47.6765 47.7505 47.8525 48.0820 48.1911 48.5108 48.6288 48.6694 48.8225 48.9559 48.9826 49.3741 49.7153 49.8729 49.9804 50.1137 50.2113 50.3421 50.7152 50.7617 50.8098 50.9260 51.2643 51.4592 51.5558 51.8142 51.9044 51.9569 52.0590 52.2194 52.3530 52.3824 52.4748 52.7170 52.8476 53.0755 53.1518 53.4064 53.7238 53.9455 54.1502 54.3329 54.5704 54.9623 55.2341 55.3137 55.5697 55.7864 55.9946 56.2140 56.5441 56.7074 56.7615 56.9826 57.1180 57.2473 57.3160 57.3540 57.6793 57.8219 58.0878 58.1603 58.3096 58.4075 58.7463 58.9235 59.1372 59.2509 59.4620 59.5418 59.5922 59.7429 59.8874 60.0235 60.2271 60.2869 60.7066 60.9552 61.2466 61.6379 61.7347 61.9249 62.1537 62.5232 62.6472 62.8009 63.0475 63.1318 63.2698 63.3803 63.4354 63.5926 63.9210 64.1618 64.4151 64.5864 64.7645 64.8366 64.9685 65.0609 65.4063 65.5570 65.7774 65.9815 66.0921 66.2657 66.4441 66.7827 67.0730 67.2375 67.3240 67.6090 67.8850 67.9029 68.2983 68.4465 68.6276 68.7548 68.9030 69.3085 69.5078 69.5931 69.8836 70.2120 70.5058 70.8791 70.9246 71.4215 71.8384 72.1804 72.1897 72.3987 72.8310 73.1181 73.5114 73.5886 73.7870 73.9024 74.0014 74.3075 74.3764 74.5848 74.8668 75.0262 75.2296 75.4570 75.5295 75.9615 76.2380 76.3309 76.4342 76.4999 76.7828 76.9844 77.0725 77.2436 77.4174 77.5717 77.6327 77.8674 78.0987 78.1505 78.2948 78.3571 78.4614 78.5537 78.8685 78.9438 79.2696 79.3404 79.4315 79.4875 79.5645 79.7016 79.7614 79.9577 79.9906 80.0676 80.3048 80.4038 80.7160 80.7796 81.0450 81.2561 81.3411 81.4698 81.7823 82.0210 82.0637 82.2171 82.3373 82.5131 82.6570 82.6837 82.7339 82.8271 82.8807 83.1620 83.4076 83.4975 83.7429 83.7543 83.9320 84.2049 84.2837 84.4863 84.5840 84.7210 84.8060 84.8985 85.1376 85.1551 85.3141 85.4284 85.5139 85.6019 85.6583 85.8156 85.8873 86.0780 86.0910 86.3033 86.3294 86.3935 86.5749 86.6799 86.7973 86.9369 87.3067 87.4111 87.8447 87.8732 87.9863 88.2077 88.3437 88.4850 88.5656 88.7124 88.7423 88.8625 88.8869 88.9925 89.1081 89.2569 89.3316 89.4565 89.5723 89.6755 89.7551 89.8804 90.1606 90.2148 90.3416 90.4252 90.5880 90.7926 91.0754 91.1494 91.3343 91.4505 91.5844 91.6622 91.7249 91.9886 92.1800 92.2730 92.4503 92.5265 92.6170 92.7980 92.8323 93.0533 93.1916 93.2306 93.3588 93.4116 93.5775 93.6967 93.7382 93.8977 94.0373 94.2117 94.2506 94.4248 94.5239 94.7761 94.8950 94.9980 95.0950 95.1675 95.2461 95.4027 95.4985 95.6953 95.7647 95.9909 96.2681 96.4442 96.6705 96.7628 96.9593 97.0175 97.1807 97.3410 97.4103 97.5009 97.5815 97.7777 97.8110 98.1083 98.2412 98.3987 98.4557 98.5683 98.7293 98.8082 99.1158 99.2837 99.4195 99.4754 99.5820 99.9560 100.1625 100.2305 100.3882 100.7601 101.0046 101.0931 101.3727 101.4808 101.6320 101.8635 101.9540 102.2537 102.4230 102.7128 102.9400 103.1157 103.2715 103.4243 103.9400 103.9623 104.1274 104.2950 104.3078 104.7155 104.8367 104.9465 105.1001 105.3006 105.3993 105.5347 105.5750 105.6537 105.8348 105.8834 105.9366 106.3145 106.3963 106.5318 106.6653 106.7674 106.9464 107.1634 107.3308 107.4059 107.6347 107.7484 107.9630 108.0622 108.1541 108.1763 108.6174 108.9857 109.1644 109.2812 109.4287 109.4993 109.6217 109.7244 110.0463 110.1387 110.3175 110.3379 110.4930 110.6962 110.9271 111.0731 111.1362 111.2152 111.4769 111.5751 111.6420 111.7260 112.3860 112.5591 112.7143 112.7897 113.1194 113.2599 113.4207 113.6409 113.8318 113.8876 114.0663 114.2761 114.3718 114.5805 114.7296 114.9719 115.1141 115.1578 115.3608 115.6064 115.8015 116.0570 116.1733 116.3102 116.4538 116.5527 116.8114 116.8476 116.9437 117.0622 117.2733 117.4137 117.5023 117.6900 117.9074 118.1056 118.1274 118.2864 118.4325 118.4964 118.5880 118.7795 118.8285 118.9216 119.0848 119.2532 119.4404 119.8297 119.9436 120.1228 120.2538 120.4672 120.5692 120.8888 120.9670 121.1190 121.3243 121.5191 121.8037 122.1056 122.2261 122.3069 122.4369 122.7581 123.1852 123.2718 123.5149 123.7497 123.9528 124.2385 124.5058 124.9791 125.3013 125.4342 126.0719 126.1689 126.4523 126.5394 126.5969 126.8869 127.0755 127.3774 127.4363 128.0076 128.4075 128.5627 128.9349 129.0931 129.3391 129.4756 129.6669 129.7695 129.8547 129.9354 130.3259 130.4593 130.5473 130.6094 130.7269 131.0794 131.2774 131.4575 131.6732 131.8229 132.1673 132.3092 132.3887 132.6382 132.8412 132.8573 133.0159 133.4436 134.3324 134.5054 134.5358 134.9826 135.0228 135.2478 135.4338 135.6951 136.0882 136.4835 136.6432 137.1875 137.5850 137.9542 138.0849 138.1599 138.5279 138.7690 138.9484 139.1816 139.5608 139.7983 140.0857 140.6075 140.9289 141.1689 141.4123 141.7229 142.1398 142.4424 142.8501 143.0698 143.1870 143.7447 144.1183 144.2066 144.2400 144.2785 144.5921 144.7383 145.1423 145.6332 145.7893 145.8960 146.0451 146.3394 146.4808 147.1262 147.2313 147.3779 147.7431 147.7861 148.0689 148.2355 148.4056 148.9064 149.0506 149.5852 149.8128 150.0242 150.0711 150.2650 150.7959 151.1534 151.3554 151.8593 152.0372 152.1101 152.4500 152.8694 153.4569 153.8331 154.5565 154.8797 154.9652 155.1599 155.8133 156.2944 156.3636 156.7472 157.2351 157.6680 157.8413 157.9534 158.7982 159.1416 159.3936 159.5624 159.6654 159.8055 160.5071 160.7754 161.1810 161.7192 161.7805 162.9617 163.4577 164.3214 164.8260 165.5740 166.9444 167.8586 168.9662 169.6424 172.1972 172.6841 173.1267 173.1944 174.2156 176.1345 177.5887 178.0858 178.9404 181.5459 181.9986 185.0345 186.4285 187.0726 187.6001 188.8855 189.7374 191.8260 192.2778 193.5658 195.6326 196.0560 198.6619 201.8382 204.9046 206.9038 207.3891 221.3522 221.7409 222.4274 222.9347 222.9731 223.5332 225.7735 225.9621 227.8688 229.2974 294.5124 294.7513 295.6844 297.0703 308.5238 313.3472 608.8400 618.2052 620.7128 626.4732 629.2402 631.3480 631.7916 632.4203 633.7113 634.3611 635.1940 635.3742 636.3815 636.6781 637.7072 639.1704 641.6837 642.5062 647.3356 650.5378 657.3967 658.0574 701.5961 707.5826 876.1865 1200.0819 1213.0686 1215.2434 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 -0.054726 -0.058740 -0.285646 -0.433175 -0.321509 -0.087522 0.087699 0.029197 -0.082917 -0.263905 -0.256212 -0.199745 0.374460 0.034436 0.396722 0.024671 -0.226260 -0.220579 -0.217256 0.265384 -0.131713 -0.193419 0.262898 -0.225771 -0.191828 -0.130871 -0.143571 -0.171134 0.083330 0.099993 0.101110 0.098985 0.094500 0.089599 0.101371 0.099469 0.133223 0.146218 0.132479 0.145148 0.159832 0.154245 0.146519 0.159438 0.158017 0.159065 0.158490 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 17.0547 17.0587 8.2856 8.4332 8.3215 7.0875 5.9123 5.9708 6.0829 6.2639 6.2562 6.1997 5.6255 5.9656 5.6033 5.9753 6.2263 6.2206 6.2173 5.7346 6.1317 6.1934 5.7371 6.2258 6.1918 6.1309 6.1436 6.1711 0.9167 0.9000 0.8989 0.9010 0.9055 0.9104 0.8986 0.9005 0.8668 0.8538 0.8675 0.8549 0.8402 0.8458 0.8535 0.8406 0.8420 0.8409 0.8415 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 -0.0547 -0.0587 -0.2856 -0.4332 -0.3215 -0.0875 0.0877 0.0292 -0.0829 -0.2639 -0.2562 -0.1997 0.3745 0.0344 0.3967 0.0247 -0.2263 -0.2206 -0.2173 0.2654 -0.1317 -0.1934 0.2629 -0.2258 -0.1918 -0.1309 -0.1436 -0.1711 0.0833 0.1000 0.1011 0.0990 0.0945 0.0896 0.1014 0.0995 0.1332 0.1462 0.1325 0.1451 0.1598 0.1542 0.1465 0.1594 0.1580 0.1591 0.1585 1.2707 1.2463 2.1173 2.0784 2.0847 3.1132 3.7511 3.8578 3.8474 3.9067 3.9028 3.8841 4.1958 4.2108 3.7223 3.6621 4.0654 4.0513 3.9980 3.7993 3.9130 3.9033 3.6964 4.0094 3.9307 3.8884 3.8838 3.8957 1.0459 1.0326 0.9997 1.0006 1.0168 1.0049 1.0015 1.0018 1.0148 1.0167 1.0294 1.0025 0.9907 0.9984 1.0066 0.9951 0.9895 0.9902 0.9902 1.2707 1.2463 2.1173 2.0784 2.0847 3.1132 3.7511 3.8578 3.8474 3.9067 3.9028 3.8841 4.1958 4.2108 3.7223 3.6621 4.0654 4.0513 3.9980 3.7993 3.9130 3.9033 3.6964 4.0094 3.9307 3.8884 3.8838 3.8957 1.0459 1.0326 0.9997 1.0006 1.0168 1.0049 1.0015 1.0018 1.0148 1.0167 1.0294 1.0025 0.9907 0.9984 1.0066 0.9951 0.9895 0.9902 0.9902 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.1922 1.1610 1.1222 0.8632 1.9272 0.9961 0.9031 3.0560 0.8936 0.8578 0.9593 0.9540 0.9390 1.0264 0.9873 1.0235 1.0128 0.9927 0.9880 0.9820 0.9856 0.9930 0.9873 1.8489 0.9556 0.8962 0.9302 0.9871 1.3935 1.3680 1.4084 0.9719 1.4488 0.9881 1.3514 1.4121 0.9755 0.9652 1.3988 1.3589 1.4232 0.9826 1.4180 0.9745 1.4095 0.9776 1.4065 0.9765 0.9801 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 -0.022822852 -2050.709243834185 20.31622 -20.66580 -0.34958 1.66534 -1.56351 0.10183 -1.65539 2.29476 0.63937 0.73578 1.87020