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:3.1336,-5.1672,1.3036;2.157,-7.3121,-.3594;-1.6285,-1.2169,-.4238;.1978,-1.0089,.8446;-.6822,4.2525,1.5664;-4.7691,-.2201,-.3079;1.4619,-2.3398,-1.7383;1.4305,-3.3068,-.5888;.1679,-2.5671,-.9786;2.2442,-1.0623,-1.5569;1.4916,-2.8511,-3.1578;1.48,-4.7598,-.791;-.3703,-1.5353,-.076;2.166,-5.6175,-.0469;-2.2274,-.1451,.2892;-1.6513,1.1984,-.0999;-3.6498,-.2053,-.0535;-1.4283,2.1465,.8852;-1.3732,1.483,-1.4318;-.9163,3.3907,.5387;-.8482,2.7225,-1.7596;-.611,3.6813,-.785;-.7312,5.6076,1.369;-1.7781,6.214,.6851;.2782,6.3676,1.9414;-1.7971,7.596,.567;.2386,7.7503,1.827;-.7928,8.3694,1.1348;1.9067,-2.9421,.314;-.5834,-3.1324,-1.5191;1.7956,-.2462,-2.1263;3.2594,-1.2027,-1.9302;2.3237,-.7457,-.5199;2.5095,-3.1228,-3.4427;1.1534,-2.0721,-3.8432;.8559,-3.721,-3.3166;.906,-5.1775,-1.6097;-2.1462,-.2947,1.3709;-1.6446,1.9243,1.9238;-1.5566,.7518,-2.2088;-.6154,2.9504,-2.7914;-.1892,4.638,-1.0647;-2.5741,5.6219,.2503;1.0839,5.8802,2.4766;-2.61,8.0697,.0318;1.0247,8.3433,2.2771;-.8172,9.4472,1.0414; 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 2651.6766367811 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 6.895e-06 Time for diagonalization 0.489 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.463 sec Total time needed 0.962 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:3.1336,-5.1672,1.3036;2.157,-7.3121,-.3594;-1.6285,-1.2169,-.4238;.1977,-1.0089,.8446;-.6822,4.2525,1.5664;-4.7691,-.2201,-.3079;1.4619,-2.3398,-1.7383;1.4305,-3.3068,-.5888;.1679,-2.5671,-.9786;2.2442,-1.0623,-1.5569;1.4916,-2.8511,-3.1578;1.48,-4.7598,-.791;-.3703,-1.5353,-.076;2.166,-5.6175,-.0469;-2.2274,-.1451,.2892;-1.6513,1.1984,-.0999;-3.6498,-.2053,-.0535;-1.4283,2.1465,.8852;-1.3732,1.483,-1.4318;-.9163,3.3907,.5387;-.8482,2.7225,-1.7596;-.611,3.6813,-.785;-.7312,5.6076,1.369;-1.7781,6.214,.6851;.2782,6.3676,1.9414;-1.7971,7.596,.567;.2386,7.7503,1.827;-.7928,8.3694,1.1348;1.9067,-2.9421,.314;-.5834,-3.1324,-1.5191;1.7956,-.2462,-2.1263;3.2594,-1.2027,-1.9302;2.3237,-.7457,-.5199;2.5095,-3.1228,-3.4427;1.1534,-2.0721,-3.8432;.8559,-3.721,-3.3166;.906,-5.1775,-1.6097;-2.1462,-.2947,1.3709;-1.6446,1.9243,1.9238;-1.5566,.7518,-2.2088;-.6154,2.9504,-2.7914;-.1892,4.638,-1.0647;-2.5741,5.6219,.2503;1.0839,5.8802,2.4766;-2.61,8.0697,.0318;1.0247,8.3433,2.2771;-.8172,9.4472,1.0414; 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:3.1336,-5.1672,1.3036;2.157,-7.3121,-.3594;-1.6285,-1.2169,-.4238;.1978,-1.0089,.8446;-.6822,4.2525,1.5664;-4.7691,-.2201,-.3079;1.4619,-2.3398,-1.7383;1.4305,-3.3068,-.5888;.1679,-2.5671,-.9786;2.2442,-1.0623,-1.5569;1.4916,-2.8511,-3.1578;1.48,-4.7598,-.791;-.3703,-1.5353,-.076;2.166,-5.6175,-.0469;-2.2274,-.1451,.2892;-1.6513,1.1984,-.0999;-3.6498,-.2053,-.0535;-1.4283,2.1465,.8852;-1.3732,1.483,-1.4318;-.9163,3.3907,.5387;-.8482,2.7225,-1.7596;-.611,3.6813,-.785;-.7312,5.6076,1.369;-1.7781,6.214,.6851;.2782,6.3676,1.9414;-1.7971,7.596,.567;.2386,7.7503,1.827;-.7928,8.3694,1.1348;1.9067,-2.9421,.314;-.5834,-3.1324,-1.5191;1.7956,-.2462,-2.1263;3.2594,-1.2027,-1.9302;2.3237,-.7457,-.5199;2.5095,-3.1228,-3.4427;1.1534,-2.0721,-3.8432;.8559,-3.721,-3.3166;.906,-5.1775,-1.6097;-2.1462,-.2947,1.3709;-1.6446,1.9243,1.9238;-1.5566,.7518,-2.2088;-.6154,2.9504,-2.7914;-.1892,4.638,-1.0647;-2.5741,5.6219,.2503;1.0839,5.8802,2.4766;-2.61,8.0697,.0318;1.0247,8.3433,2.2771;-.8172,9.4472,1.0414; 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 2761 GEPOL Volume 2956.2160 GEPOL Surface-area 1645.7230 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -2050.68656000 2651.67663678 -4702.36319678 -8078.72319935 3376.36000257 -0.03195989 -4095.15916675 2044.47260675 2.00303939 108.000105179292 108.000105179292 216.000210358585 -151.864047675979 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 -2765.6661 -2765.6175 -525.2529 -524.6817 -523.4231 -392.9285 -283.7234 -282.8628 -282.8008 -281.7530 -281.5545 -281.2655 -280.6553 -280.5563 -280.3954 -280.3736 -280.3399 -280.0056 -279.9795 -279.9152 -279.8782 -279.8497 -279.8380 -279.8051 -279.7610 -279.6717 -279.3458 -279.2793 -260.9345 -260.8854 -199.7760 -199.7287 -199.5299 -199.5235 -199.4786 -199.4750 -34.2005 -33.0425 -31.6019 -28.4758 -28.4309 -27.6740 -27.2091 -26.6795 -26.0075 -25.4054 -24.2764 -24.1241 -23.7283 -23.6116 -23.1119 -23.0060 -21.9901 -21.2792 -20.6055 -20.0864 -19.7071 -19.4299 -19.0029 -18.4000 -18.1887 -17.9522 -17.4379 -17.0576 -16.9297 -16.5657 -16.2473 -16.1836 -16.0244 -15.9351 -15.7691 -15.4204 -15.1221 -14.8342 -14.7108 -14.5281 -14.3948 -14.3002 -14.1208 -14.0434 -13.9010 -13.7523 -13.6436 -13.4128 -13.2821 -13.1022 -13.0344 -12.8586 -12.8381 -12.6148 -12.4747 -12.4576 -12.3369 -12.1812 -12.0534 -11.9080 -11.7477 -11.7343 -11.4587 -11.4060 -11.2053 -10.8172 -10.3538 -9.6695 -9.4923 -9.4192 -8.9212 -8.5117 0.9894 1.3372 1.4282 1.6793 1.9173 2.1485 2.5042 2.5977 2.9665 3.1499 3.3628 3.6471 3.8837 4.0365 4.2213 4.3032 4.4960 4.6226 4.7210 4.7639 4.8710 4.9869 5.0550 5.1349 5.2117 5.4573 5.5591 5.7236 5.8445 5.9173 6.0655 6.1320 6.2014 6.2778 6.3561 6.5949 6.7697 6.8623 6.9164 7.0329 7.1794 7.3579 7.4434 7.5457 7.6114 7.7829 7.8902 7.9223 7.9629 8.0778 8.1294 8.1528 8.2956 8.3520 8.3998 8.5923 8.6214 8.8110 8.8991 8.9417 9.0719 9.1985 9.2438 9.3757 9.4741 9.6448 9.6736 9.8699 9.9437 9.9780 10.1588 10.2361 10.3889 10.4431 10.6471 10.6505 10.7257 10.7853 10.9706 11.0310 11.0744 11.2767 11.3919 11.4409 11.4740 11.6199 11.6578 11.7148 11.8039 11.8879 11.9485 12.0078 12.1184 12.2730 12.3008 12.5127 12.5516 12.6361 12.6861 12.8700 12.9281 12.9692 13.0389 13.2122 13.2517 13.3109 13.3910 13.5268 13.5865 13.7418 13.8334 13.9129 14.0195 14.0566 14.1302 14.2048 14.3523 14.3848 14.4871 14.5542 14.6681 14.7456 14.8232 14.8968 15.0654 15.1314 15.1979 15.2389 15.2725 15.4367 15.5579 15.6156 15.7118 15.8619 15.9218 15.9636 16.0827 16.1358 16.3784 16.4169 16.4637 16.5303 16.5682 16.8122 16.8533 16.9929 17.1507 17.2022 17.3522 17.4770 17.5626 17.6874 17.8960 18.0407 18.3027 18.3446 18.5359 18.6596 18.7933 18.9920 19.0380 19.1713 19.3013 19.3513 19.4936 19.7635 19.8232 19.8962 19.9717 20.1051 20.2419 20.4465 20.5322 20.6432 20.7145 20.8913 21.0589 21.0696 21.2831 21.3533 21.4405 21.5346 21.6582 21.8840 21.9529 21.9898 22.0695 22.3240 22.5436 22.7267 22.8372 23.0041 23.1295 23.3546 23.5079 23.5412 23.6004 23.7524 23.7934 23.8715 24.0261 24.2731 24.3436 24.4812 24.6095 24.8019 24.8739 24.9785 25.1305 25.1915 25.6776 25.7169 25.9016 26.1155 26.3551 26.6176 26.6718 26.9073 27.0435 27.1484 27.3164 27.4759 27.5625 27.6951 27.7792 27.9246 28.1226 28.3097 28.4076 28.7045 28.7424 28.8776 28.9127 29.0745 29.1187 29.3125 29.4222 29.6491 29.7832 29.9391 30.0346 30.1641 30.2941 30.3331 30.4612 30.6748 30.7708 30.8820 31.0293 31.1726 31.4819 31.5181 31.8256 31.9208 31.9824 32.2003 32.2525 32.4156 32.4781 32.5463 32.7865 32.8336 32.8878 33.0739 33.3843 33.4711 33.5917 33.6904 33.7987 33.9808 34.2480 34.3481 34.4605 34.5186 34.6771 34.8503 34.9432 34.9859 35.1132 35.4049 35.5414 35.7800 35.8855 36.0928 36.1667 36.2238 36.3073 36.4337 36.4838 36.6301 36.7553 36.9490 37.2888 37.3047 37.4283 37.5664 37.7884 37.8753 37.9346 38.0301 38.1629 38.4695 38.5242 38.5725 38.7161 38.8492 38.9570 39.0628 39.1590 39.3177 39.4116 39.4734 39.6282 39.8950 39.9912 40.1909 40.3784 40.4925 40.6109 40.8099 40.8745 41.1503 41.2840 41.3997 41.4241 41.5283 41.6128 42.0089 42.0297 42.3451 42.4224 42.4840 42.5913 42.7809 42.8675 43.1159 43.2355 43.4337 43.6106 43.6563 43.7981 43.9492 44.1361 44.1854 44.2653 44.3702 44.5463 44.7005 44.7443 44.8419 45.0347 45.2619 45.3739 45.4455 45.6259 45.7317 45.8684 45.9106 46.1291 46.3436 46.4221 46.8080 46.9730 47.0274 47.1822 47.3548 47.4533 47.6335 47.7281 47.9350 48.0697 48.1608 48.3501 48.5535 48.6755 48.7809 48.9741 49.0839 49.4287 49.6429 49.8199 49.8795 50.0475 50.2874 50.4316 50.5529 50.7052 50.8045 51.0468 51.3157 51.3532 51.5751 51.6450 51.8494 51.9331 51.9913 52.1346 52.3818 52.4149 52.5202 52.7876 52.9426 52.9759 53.0610 53.4325 53.7783 53.9514 54.3166 54.4472 54.7864 54.8883 55.0195 55.3635 55.5550 55.6691 56.0158 56.0737 56.3304 56.4247 56.5816 56.7700 57.1083 57.1359 57.3507 57.4459 57.6764 57.8984 58.1060 58.2031 58.3984 58.5259 58.8577 58.9297 59.0557 59.1681 59.2098 59.3424 59.5442 59.8396 59.8548 60.0973 60.3091 60.3562 60.8258 61.0737 61.1891 61.4789 61.7260 61.8667 62.2429 62.5569 62.6446 62.9112 63.0058 63.1932 63.3669 63.4097 63.6590 63.7535 63.8853 64.2180 64.3946 64.5665 64.7449 64.8131 64.9791 65.2391 65.4792 65.5739 65.6115 65.8757 66.2395 66.3399 66.4467 66.6001 67.0740 67.1692 67.5722 67.6251 67.7079 67.7593 68.0810 68.4291 68.6627 68.8789 69.1505 69.2221 69.5366 69.7528 69.8768 70.0986 70.4481 70.7918 71.3923 71.6463 71.8517 71.9262 72.4021 72.7300 72.8706 73.0860 73.3334 73.5655 73.7484 73.9568 74.1480 74.2521 74.5466 74.6757 74.8891 74.9616 75.0376 75.3769 75.6044 75.9292 76.1384 76.3000 76.5215 76.6436 76.8608 77.0220 77.1114 77.2745 77.5244 77.6295 77.8489 77.9018 78.0483 78.0574 78.2439 78.4534 78.6903 78.7458 78.8673 79.0985 79.2825 79.2932 79.4974 79.5848 79.7595 79.7960 79.8276 79.8986 80.0177 80.1323 80.2500 80.4903 80.5778 80.6675 81.0522 81.2509 81.3261 81.5308 81.7107 81.8031 82.0308 82.1294 82.2448 82.3599 82.4204 82.6631 82.7334 82.7565 82.8678 82.9502 83.2095 83.4967 83.8191 83.9130 84.1287 84.2844 84.3592 84.4583 84.5029 84.6886 84.7112 84.8669 85.0282 85.2462 85.2709 85.4456 85.4814 85.5192 85.6577 85.8159 85.9261 85.9844 86.1488 86.1801 86.3294 86.4957 86.5457 86.8182 87.1683 87.1965 87.3435 87.7203 87.8123 87.8339 87.9303 88.1169 88.4506 88.5355 88.5980 88.7378 88.7615 88.8411 89.0085 89.0820 89.1683 89.2167 89.5185 89.5503 89.6720 89.7275 89.7935 90.0330 90.1249 90.2268 90.2928 90.5557 90.6731 90.8314 90.9662 91.2038 91.2450 91.4341 91.4849 91.6454 91.8602 92.1231 92.1959 92.3307 92.4232 92.5245 92.7240 92.9254 93.0014 93.0243 93.1618 93.2218 93.3296 93.5405 93.6130 93.7360 93.7768 94.0027 94.1193 94.2055 94.2795 94.3532 94.5688 94.7578 94.7941 94.8275 95.0175 95.1567 95.3201 95.3864 95.6591 95.7164 95.9290 96.0071 96.1808 96.3826 96.6952 96.8098 96.9092 97.0354 97.1074 97.3678 97.4336 97.4890 97.6512 97.7722 97.9253 97.9343 98.2078 98.2732 98.3348 98.4910 98.6482 98.6621 98.9515 99.2220 99.2719 99.5710 99.7257 99.9197 100.0906 100.2041 100.4333 100.5644 100.8802 100.9256 101.1793 101.4224 101.7061 101.9480 102.2078 102.3214 102.5307 102.6215 102.8947 103.0045 103.3018 103.5045 103.7649 104.1624 104.2490 104.3409 104.5810 104.7264 104.9061 105.1638 105.2384 105.2911 105.4232 105.4576 105.5881 105.7108 105.7519 105.9120 106.0762 106.2386 106.4335 106.5632 106.6885 106.7330 106.8908 107.0464 107.2933 107.4077 107.5933 107.6253 107.9047 108.0410 108.1278 108.3899 108.4897 108.9204 109.1342 109.3830 109.4969 109.6403 109.7892 109.8464 110.0670 110.1106 110.2410 110.3773 110.6276 110.6999 110.8722 111.0841 111.2285 111.3056 111.4250 111.7218 111.8274 111.9681 112.3172 112.5232 112.7336 112.8991 113.2114 113.4024 113.4643 113.6684 113.8358 113.9509 114.1191 114.2868 114.4438 114.6165 114.9467 115.0614 115.2106 115.3467 115.4826 115.6819 115.8907 116.0983 116.2083 116.2837 116.5368 116.6350 116.7056 116.9676 116.9878 117.1933 117.3561 117.5153 117.5723 117.6387 117.7312 118.0825 118.2156 118.2810 118.3645 118.4665 118.5675 118.6588 118.8455 118.9460 119.2329 119.3358 119.5106 119.6784 119.8511 120.1288 120.3650 120.6004 120.6397 120.9502 121.0287 121.1822 121.3930 121.6437 121.7910 121.9782 122.1362 122.2807 122.5664 122.8272 123.0034 123.3178 123.6091 123.7838 124.0880 124.2755 124.5704 124.8719 125.3870 125.6249 125.9520 126.0962 126.3030 126.4017 126.4774 126.8924 126.9708 127.3779 127.7922 127.8525 128.0510 128.7613 128.8949 129.1220 129.3346 129.4566 129.5928 129.7643 129.8801 130.0045 130.2582 130.5141 130.6266 130.7687 130.7913 131.2169 131.2632 131.4130 131.5667 131.7222 132.1304 132.1947 132.3492 132.5460 132.8138 133.0723 133.1676 133.4859 134.3915 134.4963 134.6585 134.9496 135.0223 135.1781 135.5640 135.7908 136.0633 136.5107 136.6440 136.9820 137.4890 137.9884 138.0891 138.1275 138.5106 138.7194 138.8436 139.2633 139.5885 139.7509 140.0033 140.7333 141.0747 141.1465 141.4131 141.6938 141.9491 142.6017 142.8621 143.2137 143.3396 143.9508 144.0121 144.1730 144.2168 144.3331 144.5484 144.9446 145.0526 145.4695 145.7058 145.9292 146.0805 146.3889 146.5192 146.9503 147.2088 147.3950 147.7720 147.8450 148.1087 148.2505 148.6589 148.7433 149.0417 149.7549 149.8637 150.0362 150.1979 150.5475 150.9643 151.0452 151.5299 151.7585 152.2870 152.3957 152.5730 152.8583 153.2050 153.8443 154.5991 154.7174 154.9713 155.7053 155.8596 156.3930 156.5209 156.6094 157.0490 157.4045 157.8242 157.9739 158.7053 159.3705 159.4386 159.7181 159.7978 159.9554 160.6199 160.9569 161.4707 161.9684 162.0882 162.5572 163.7791 163.9965 164.6702 165.6593 166.8491 167.8877 169.2125 170.2276 171.9327 172.2787 172.8638 173.1084 174.0293 175.7540 177.7108 178.0901 179.0028 180.9800 182.3524 185.0008 186.4755 187.0321 187.3227 189.0863 189.6059 192.0289 192.3754 193.3224 195.4033 196.2158 198.9722 202.1342 204.8819 206.6960 206.9750 221.3370 221.6830 222.3978 222.9258 222.9425 223.5317 225.7611 225.9672 227.8901 229.2785 294.4990 294.7638 295.7075 297.1144 308.5265 313.3176 609.1118 617.9870 620.9690 625.9801 629.1235 631.2288 631.5063 632.4897 633.6317 634.3115 635.1324 635.4295 636.6137 636.7179 637.5243 639.3863 642.1215 642.6173 647.5939 650.5742 657.3129 657.9984 701.5148 707.6503 876.1947 1200.1748 1212.7147 1214.9080 -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 -0.054428 -0.060122 -0.279575 -0.432308 -0.323567 -0.086226 0.090585 0.029918 -0.067670 -0.263676 -0.263508 -0.203974 0.361696 0.041459 0.400862 0.041107 -0.225717 -0.243027 -0.233552 0.279732 -0.136315 -0.181427 0.280622 -0.195855 -0.242430 -0.142071 -0.124075 -0.180572 0.079736 0.099630 0.095108 0.101501 0.096557 0.101681 0.098360 0.090992 0.130128 0.142011 0.133331 0.147180 0.159682 0.157511 0.158582 0.146154 0.159275 0.158275 0.158418 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 17.0544 17.0601 8.2796 8.4323 8.3236 7.0862 5.9094 5.9701 6.0677 6.2637 6.2635 6.2040 5.6383 5.9585 5.5991 5.9589 6.2257 6.2430 6.2336 5.7203 6.1363 6.1814 5.7194 6.1959 6.2424 6.1421 6.1241 6.1806 0.9203 0.9004 0.9049 0.8985 0.9034 0.8983 0.9016 0.9090 0.8699 0.8580 0.8667 0.8528 0.8403 0.8425 0.8414 0.8538 0.8407 0.8417 0.8416 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 -0.0544 -0.0601 -0.2796 -0.4323 -0.3236 -0.0862 0.0906 0.0299 -0.0677 -0.2637 -0.2635 -0.2040 0.3617 0.0415 0.4009 0.0411 -0.2257 -0.2430 -0.2336 0.2797 -0.1363 -0.1814 0.2806 -0.1959 -0.2424 -0.1421 -0.1241 -0.1806 0.0797 0.0996 0.0951 0.1015 0.0966 0.1017 0.0984 0.0910 0.1301 0.1420 0.1333 0.1472 0.1597 0.1575 0.1586 0.1462 0.1593 0.1583 0.1584 1.2709 1.2444 2.1220 2.0798 2.0823 3.1132 3.7394 3.8822 3.8238 3.9031 3.9057 3.8986 4.2352 4.2121 3.7213 3.6128 4.0765 4.0925 3.9623 3.7597 3.9136 3.9117 3.6866 3.9210 4.0111 3.8886 3.8852 3.9034 1.0491 1.0319 1.0016 1.0012 1.0168 1.0010 1.0017 1.0057 1.0184 1.0181 1.0190 1.0132 0.9909 0.9958 0.9958 1.0078 0.9902 0.9891 0.9903 1.2709 1.2444 2.1220 2.0798 2.0823 3.1132 3.7394 3.8822 3.8238 3.9031 3.9057 3.8986 4.2352 4.2121 3.7213 3.6128 4.0765 4.0925 3.9623 3.7597 3.9136 3.9117 3.6866 3.9210 4.0111 3.8886 3.8852 3.9034 1.0491 1.0319 1.0016 1.0012 1.0168 1.0010 1.0017 1.0057 1.0184 1.0181 1.0190 1.0132 0.9909 0.9958 0.9958 1.0078 0.9902 0.9891 0.9903 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1877 1.1579 1.1396 0.8561 1.9264 0.9710 0.9189 3.0572 0.9077 0.8481 0.9520 0.9514 0.9326 1.0375 0.9891 1.0330 1.0083 0.9938 0.9881 0.9845 0.9935 0.9870 0.9878 1.8549 0.9513 0.8919 0.9338 0.9854 1.4275 1.3117 1.4063 0.9716 1.4472 0.9983 1.3547 1.4119 0.9780 0.9648 1.3536 1.3903 1.4204 0.9709 1.4290 0.9830 1.4101 0.9762 1.4076 0.9775 0.9809 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 -0.023373574 -2050.709933574749 -3.48952 4.57772 1.08819 40.27424 -39.12532 1.14891 -15.02525 13.49867 -1.52659 2.19878 5.58886