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:-3.9463,3.7501,.9175;-3.4296,5.9514,-.8739;1.7826,1.0115,-.2215;-.0222,.5146,1.0133;1.3804,-4.4058,-.3514;4.7521,1.6773,1.0637;-1.4016,1.2394,-1.7351;-1.6715,2.2772,-.6825;-.2465,1.8473,-.9592;-1.852,-.1744,-1.4601;-1.4807,1.6112,-3.196;-2.0756,3.6463,-1.0249;.4698,1.0622,.0611;-3.0187,4.3451,-.4054;2.6219,.231,.63;2.9313,-1.0978,-.0166;3.8175,1.0408,.864;2.0178,-2.1319,.1671;4.0527,-1.2813,-.8125;2.2405,-3.3565,-.4459;4.2616,-2.5125,-1.4189;3.3672,-3.5519,-1.2378;.4939,-4.4948,.6918;.9278,-4.4762,2.0112;-.8462,-4.6737,.3845;-.0006,-4.6341,3.0292;-1.7628,-4.8452,1.4131;-1.3456,-4.8213,2.7362;-2.0909,1.8832,.2363;.3751,2.5317,-1.5257;-2.8485,-.3266,-1.8779;-1.9066,-.4144,-.4005;-1.1831,-.8945,-1.936;-.9329,.8844,-3.7983;-1.0616,2.5931,-3.4119;-2.5183,1.6075,-3.535;-1.5665,4.137,-1.8459;2.1467,.0723,1.6021;1.1433,-1.9731,.7851;4.7687,-.4832,-.9629;5.1377,-2.6657,-2.0351;3.5351,-4.5132,-1.7071;1.9772,-4.3446,2.2451;-1.1663,-4.689,-.6501;.3339,-4.6194,4.0585;-2.8082,-4.9927,1.1741;-2.0631,-4.9512,3.5357; 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 2730.8047385762 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 6.944e-06 Time for diagonalization 0.284 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.282 sec Total time needed 0.575 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:-3.9463,3.7501,.9175;-3.4296,5.9514,-.8739;1.7826,1.0115,-.2215;-.0222,.5146,1.0133;1.3804,-4.4058,-.3514;4.7521,1.6773,1.0637;-1.4016,1.2394,-1.7351;-1.6715,2.2772,-.6825;-.2465,1.8473,-.9592;-1.852,-.1744,-1.4601;-1.4807,1.6112,-3.196;-2.0756,3.6463,-1.0249;.4698,1.0622,.0611;-3.0187,4.3451,-.4054;2.6219,.231,.63;2.9313,-1.0978,-.0166;3.8175,1.0408,.864;2.0178,-2.1319,.1671;4.0527,-1.2813,-.8125;2.2405,-3.3565,-.4459;4.2616,-2.5125,-1.4189;3.3672,-3.5519,-1.2378;.4939,-4.4948,.6918;.9278,-4.4762,2.0112;-.8462,-4.6737,.3845;-.0006,-4.6341,3.0292;-1.7628,-4.8452,1.4131;-1.3456,-4.8213,2.7362;-2.0909,1.8832,.2363;.3751,2.5317,-1.5257;-2.8485,-.3266,-1.8779;-1.9066,-.4144,-.4005;-1.1831,-.8945,-1.936;-.9329,.8844,-3.7983;-1.0616,2.5931,-3.4119;-2.5183,1.6075,-3.535;-1.5665,4.137,-1.8459;2.1467,.0723,1.6021;1.1433,-1.9731,.7851;4.7687,-.4832,-.9629;5.1377,-2.6657,-2.0351;3.5351,-4.5132,-1.7071;1.9772,-4.3446,2.2451;-1.1663,-4.689,-.6501;.3339,-4.6194,4.0585;-2.8082,-4.9927,1.1741;-2.0631,-4.9512,3.5357; 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:-3.9463,3.7501,.9175;-3.4296,5.9514,-.8739;1.7826,1.0115,-.2215;-.0222,.5146,1.0133;1.3804,-4.4058,-.3514;4.7521,1.6773,1.0637;-1.4016,1.2394,-1.7351;-1.6715,2.2772,-.6825;-.2465,1.8473,-.9592;-1.852,-.1744,-1.4601;-1.4807,1.6112,-3.196;-2.0756,3.6463,-1.0249;.4698,1.0622,.0611;-3.0187,4.3451,-.4054;2.6219,.231,.63;2.9313,-1.0978,-.0166;3.8175,1.0408,.864;2.0178,-2.1319,.1671;4.0527,-1.2813,-.8125;2.2405,-3.3565,-.4459;4.2616,-2.5125,-1.4189;3.3672,-3.5519,-1.2378;.4939,-4.4948,.6918;.9278,-4.4762,2.0112;-.8462,-4.6737,.3845;-.0006,-4.6341,3.0292;-1.7628,-4.8452,1.4131;-1.3456,-4.8213,2.7362;-2.0909,1.8832,.2363;.3751,2.5317,-1.5257;-2.8485,-.3266,-1.8779;-1.9066,-.4144,-.4005;-1.1831,-.8945,-1.936;-.9329,.8844,-3.7983;-1.0616,2.5931,-3.4119;-2.5183,1.6075,-3.535;-1.5665,4.137,-1.8459;2.1467,.0723,1.6021;1.1433,-1.9731,.7851;4.7687,-.4832,-.9629;5.1377,-2.6657,-2.0351;3.5351,-4.5132,-1.7071;1.9772,-4.3446,2.2451;-1.1663,-4.689,-.6501;.3339,-4.6194,4.0585;-2.8082,-4.9927,1.1741;-2.0631,-4.9512,3.5357; 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 2734 GEPOL Volume 2964.1505 GEPOL Surface-area 1648.1928 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -2050.68629447 2730.80473858 -4781.49103305 -8236.81917509 3455.32814204 -0.02916911 -4095.14863174 2044.46233727 2.00304430 107.999900151423 107.999900151423 215.999800302846 -151.861751893260 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 -2765.6605 -2765.6175 -525.2282 -524.6852 -523.4030 -392.9357 -283.7307 -282.8081 -282.7966 -281.7728 -281.5364 -281.2631 -280.6482 -280.5698 -280.3897 -280.3561 -280.3272 -280.0001 -279.9914 -279.8957 -279.8879 -279.8607 -279.8509 -279.8233 -279.7906 -279.7003 -279.3382 -279.2844 -260.9289 -260.8852 -199.7702 -199.7285 -199.5245 -199.5180 -199.4784 -199.4748 -34.1043 -33.0482 -31.5870 -28.4759 -28.4245 -27.6552 -27.2055 -26.7044 -26.0042 -25.4194 -24.1736 -24.1066 -23.7491 -23.6763 -23.2196 -22.8913 -21.9844 -21.2469 -20.6425 -19.9999 -19.7190 -19.3184 -19.2035 -18.5161 -18.2065 -18.0926 -17.3053 -17.0428 -16.9622 -16.3472 -16.2789 -16.1724 -16.0293 -15.9150 -15.7646 -15.4830 -15.0528 -14.8366 -14.7062 -14.5772 -14.3484 -14.3048 -14.1030 -14.0221 -13.8950 -13.7592 -13.6470 -13.3801 -13.2814 -13.1017 -12.9736 -12.8598 -12.7772 -12.7498 -12.5551 -12.4711 -12.2131 -12.1766 -12.1004 -11.9063 -11.7470 -11.7435 -11.4140 -11.3927 -11.2019 -10.8004 -10.3410 -9.7033 -9.4959 -9.4102 -8.9103 -8.5807 0.9351 1.4012 1.4480 1.6412 1.9629 2.0931 2.5157 2.6509 2.8583 3.1216 3.3162 3.7150 3.8621 4.0887 4.2144 4.2976 4.4270 4.5397 4.8094 4.8531 4.9770 5.0626 5.0993 5.1876 5.3057 5.3977 5.6227 5.6989 5.8000 5.9971 6.0348 6.0823 6.1157 6.2549 6.4436 6.5672 6.7086 6.7552 7.0289 7.0479 7.2149 7.3968 7.4805 7.6658 7.7054 7.7948 7.8352 7.9191 7.9603 8.0827 8.1561 8.1796 8.2335 8.3535 8.5031 8.5446 8.7532 8.8128 8.9403 9.0070 9.0539 9.1772 9.2614 9.4252 9.4617 9.6555 9.6830 9.8834 9.9816 9.9926 10.0410 10.1910 10.2945 10.4449 10.5495 10.6931 10.7577 10.9646 11.0567 11.0877 11.1804 11.2945 11.4270 11.4381 11.5398 11.5484 11.6486 11.6698 11.7566 11.8483 11.9461 12.0427 12.0823 12.2585 12.2960 12.4422 12.5155 12.6422 12.7461 12.8053 12.9222 12.9455 12.9697 13.1558 13.2482 13.3015 13.4263 13.5822 13.6692 13.7533 13.7789 13.8584 13.9555 14.0022 14.1167 14.2084 14.2399 14.3942 14.4679 14.5321 14.6652 14.7674 14.8926 14.9501 15.0456 15.1213 15.1464 15.2793 15.4085 15.5138 15.6684 15.6745 15.8082 15.9146 16.0212 16.0639 16.2166 16.3204 16.3559 16.4006 16.4233 16.6593 16.6618 16.7885 16.8215 17.0347 17.1574 17.3132 17.4416 17.6087 17.7405 17.8988 18.0130 18.1240 18.3231 18.3891 18.5693 18.6598 18.7337 19.0255 19.2315 19.3040 19.5472 19.6245 19.7410 19.7694 19.8627 20.1358 20.1822 20.3032 20.4679 20.5311 20.6347 20.7642 20.9272 21.0420 21.0810 21.1999 21.3413 21.4158 21.4764 21.5963 21.6606 21.7970 21.8877 22.0097 22.1505 22.3151 22.5408 22.6273 22.8300 22.9145 23.0197 23.2942 23.3805 23.5216 23.6264 23.8517 23.9008 24.0812 24.1131 24.2192 24.4797 24.5680 24.7545 24.9393 24.9951 25.1726 25.3599 25.5617 25.6014 25.6210 25.8915 26.1688 26.3398 26.4858 26.7289 26.7313 26.9656 27.1070 27.2457 27.4603 27.4874 27.7332 27.9755 28.0494 28.1588 28.3633 28.4029 28.5646 28.7380 28.8330 28.8817 29.1103 29.1584 29.4213 29.6053 29.6200 29.6741 29.8571 29.9550 30.0787 30.2918 30.3827 30.4564 30.5823 30.6880 30.8690 31.0377 31.2417 31.3309 31.3664 31.5305 31.9156 31.9486 31.9772 32.0915 32.1686 32.5257 32.6032 32.7270 32.8156 33.0888 33.2620 33.3779 33.4544 33.6179 33.6665 33.8381 33.9929 34.1808 34.3356 34.4481 34.5739 34.8478 34.9107 35.0913 35.2066 35.3766 35.4278 35.6280 35.7409 35.7879 36.0573 36.0820 36.2005 36.3319 36.4695 36.5594 36.6257 36.9143 37.0525 37.0661 37.1823 37.3924 37.4697 37.5270 37.7285 37.9079 38.0787 38.1848 38.2769 38.4137 38.5660 38.6437 38.7668 38.9388 39.0106 39.0727 39.2269 39.2736 39.5299 39.5611 39.6241 39.8479 40.0307 40.3907 40.4403 40.5436 40.7534 40.9184 41.0382 41.1757 41.3680 41.4692 41.6348 41.8969 41.9315 42.1813 42.3076 42.3297 42.4295 42.5714 42.7036 42.8827 42.9788 43.2073 43.3290 43.4516 43.6924 43.8731 44.0510 44.1613 44.1845 44.2126 44.3403 44.4916 44.6098 44.8513 44.8820 44.9432 45.2474 45.2994 45.5247 45.5745 45.8811 45.9087 45.9376 46.0804 46.1867 46.4713 46.5369 46.9389 47.1379 47.1623 47.3136 47.4175 47.6336 47.6907 47.9760 48.0462 48.1938 48.4925 48.7137 48.8134 48.8426 49.1526 49.2425 49.5737 49.8834 50.0889 50.1728 50.1965 50.2127 50.4465 50.5819 50.7154 50.8006 50.9997 51.0573 51.3763 51.4341 51.7127 51.7953 52.0086 52.0388 52.2477 52.3594 52.4112 52.5273 52.6726 52.8190 53.0265 53.2505 53.3191 53.5079 53.5753 54.0380 54.4821 54.6937 54.9799 55.1703 55.3465 55.5225 55.7606 55.9518 56.0868 56.2310 56.3252 56.6989 56.9197 57.0902 57.2053 57.2879 57.5463 57.6374 57.6842 58.1385 58.2784 58.3501 58.4922 58.6289 58.8656 59.0840 59.1465 59.3039 59.4981 59.6861 59.8410 60.0492 60.2151 60.3337 60.5953 60.6443 60.7450 61.3595 61.4352 61.7229 61.8508 62.0100 62.3662 62.6439 62.8994 63.0358 63.0885 63.2680 63.4317 63.4716 63.6508 63.9682 64.1168 64.5001 64.5085 64.6807 64.8285 65.1580 65.2879 65.3676 65.5105 65.6314 65.9464 66.1646 66.3345 66.4867 66.5811 67.0515 67.1531 67.3966 67.4247 67.7726 67.8369 68.0783 68.1599 68.7813 68.8253 68.8855 69.1881 69.2794 69.5943 69.7969 70.2630 70.6078 70.8134 71.2938 71.6805 71.9276 72.2776 72.5277 72.6488 72.9947 73.2969 73.4322 73.5802 73.9494 74.0244 74.3938 74.4155 74.5481 74.6170 74.8725 75.0285 75.1248 75.3841 75.4927 75.7105 75.8921 76.1715 76.4763 76.5650 76.7143 76.8884 77.1024 77.2907 77.5636 77.6633 77.7574 77.8337 78.1334 78.2006 78.3086 78.5062 78.6509 78.7570 78.8857 79.1146 79.2810 79.4450 79.4879 79.5977 79.6704 79.7281 79.8119 79.8795 79.9634 80.1826 80.3857 80.4589 80.7572 81.0466 81.1614 81.4506 81.5045 81.6305 81.8585 82.0374 82.1184 82.2297 82.3434 82.5171 82.5230 82.6580 82.8192 82.9144 83.0448 83.2278 83.3826 83.5322 83.6923 83.8075 83.9813 84.1035 84.4367 84.4971 84.6866 84.7508 84.7818 84.9436 85.0144 85.0568 85.3402 85.3756 85.5038 85.5829 85.6473 85.9386 86.0236 86.0937 86.1530 86.3070 86.5122 86.6667 86.7529 87.0209 87.1037 87.1969 87.5357 87.5625 87.6371 87.8743 88.1288 88.1884 88.2599 88.4048 88.5289 88.5756 88.6938 88.7314 88.8180 88.9655 89.1616 89.2673 89.3532 89.4395 89.4607 89.6153 89.7002 89.8446 89.9708 90.1390 90.1594 90.3909 90.6007 90.7550 90.9960 91.0847 91.2419 91.3499 91.5940 91.7219 91.8179 92.0185 92.1526 92.3552 92.4165 92.5796 92.6677 92.8640 92.9598 92.9883 93.1240 93.3260 93.4015 93.4636 93.6254 93.7039 93.8355 94.0233 94.1582 94.2957 94.4083 94.5112 94.6041 94.7176 94.9434 95.0143 95.1713 95.3075 95.3173 95.5232 95.5769 95.7891 96.0120 96.1725 96.3285 96.4544 96.4868 96.6137 96.8614 97.0272 97.2168 97.2428 97.3873 97.5518 97.7111 97.7718 97.9251 98.0326 98.1336 98.2451 98.4834 98.5535 98.7313 98.8401 98.9700 99.1224 99.1672 99.4158 99.6550 99.9843 100.1541 100.4764 100.6466 100.7812 100.8881 100.9774 101.1167 101.2740 101.7627 101.8854 102.1706 102.3271 102.5433 102.6929 102.8396 103.0325 103.3328 103.5491 103.8469 103.8838 104.3266 104.4663 104.5875 104.7751 104.9048 105.0019 105.0850 105.3615 105.4686 105.5100 105.5738 105.6649 105.8294 105.9605 106.0173 106.0663 106.4521 106.4685 106.5162 106.7168 106.9069 106.9815 107.2132 107.4643 107.5860 107.6965 107.7137 108.0732 108.2520 108.3262 108.4210 108.9652 109.2402 109.3562 109.4806 109.5402 109.8477 109.9348 110.0220 110.1346 110.3223 110.5011 110.7289 110.7635 110.8941 111.0689 111.2221 111.3762 111.5675 111.6845 111.8724 112.1167 112.3369 112.4992 112.7776 113.0987 113.3035 113.3667 113.6003 113.7042 113.8162 113.8576 114.2500 114.5753 114.6148 114.6977 114.7899 115.0493 115.1227 115.3358 115.6659 115.8701 115.9698 116.1109 116.2914 116.4880 116.5828 116.6516 116.7107 116.9004 117.0071 117.2999 117.3705 117.4847 117.5168 117.5513 117.6999 118.1261 118.1742 118.2034 118.4091 118.5191 118.5590 118.6738 118.8204 118.9673 119.1833 119.3023 119.6771 119.7167 119.8498 120.1480 120.2437 120.3964 120.5609 120.6870 120.9595 120.9962 121.2001 121.4406 121.7783 121.8374 122.1979 122.2295 122.5991 122.6661 123.2855 123.4477 123.8419 123.8883 124.1051 124.2289 124.6004 125.2319 125.5603 125.6362 125.9547 126.2198 126.4201 126.5059 126.5305 126.7770 127.3169 127.5681 127.7702 127.9964 128.2957 128.6751 128.9214 129.0021 129.1926 129.3988 129.5052 129.6956 129.8000 129.9338 130.0144 130.4173 130.6880 130.8543 130.9270 131.0225 131.1840 131.3941 131.6105 131.8172 131.9644 132.1231 132.3395 132.5506 132.7000 132.8971 133.1041 133.6902 134.3957 134.6455 134.8315 135.0239 135.2423 135.3652 135.7681 136.0255 136.3766 136.6012 136.7471 137.2972 137.7755 137.9864 138.2688 138.3770 138.6523 138.8161 138.9375 139.3660 139.7073 139.7433 140.1332 140.7134 141.2272 141.3495 141.4468 141.9068 142.1895 142.5572 143.0305 143.2364 143.7164 143.9787 144.0243 144.2030 144.2674 144.3408 144.6020 144.8097 145.2493 145.4409 145.6925 145.8518 146.1754 146.4525 146.8577 146.9754 147.2578 147.5764 147.6830 147.8357 148.0791 148.3446 148.5921 148.7461 149.2192 149.6742 149.8568 150.1601 150.3237 150.5577 150.7278 150.9371 151.5229 151.8534 152.0074 152.4983 152.5324 152.7771 153.2311 153.8268 154.4680 154.8399 154.9304 155.5871 155.6423 156.2896 156.4971 156.7653 157.0696 157.3973 157.6366 157.7519 158.7425 159.2520 159.3443 159.6314 159.9064 159.9737 160.1339 160.4492 161.8157 162.0605 162.1192 162.9531 163.2282 163.7210 164.4466 165.2978 167.2986 168.0887 168.7497 170.1589 172.2068 172.5218 172.6677 173.2095 174.2616 176.1883 177.2248 178.1013 179.2155 181.3459 182.5683 185.0437 185.2600 186.5091 187.2876 189.3024 189.7469 191.8197 192.4970 194.0952 195.6262 196.3182 198.4880 201.7439 204.4799 206.6267 206.7574 221.3420 221.7069 222.3996 222.9285 222.9542 223.5388 225.7685 225.9669 227.8932 229.2814 294.5033 294.7679 295.7088 297.1247 308.5311 313.3190 609.0455 618.8037 619.4307 626.0485 629.0744 630.8300 631.9174 633.0529 634.1319 634.6122 635.1922 635.4009 636.5576 636.8852 637.6220 639.1183 641.9146 642.6091 647.4654 650.5338 657.2655 658.0544 701.5110 707.6216 876.6191 1200.0334 1213.1859 1215.1084 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 -0.055350 -0.059731 -0.272664 -0.441202 -0.323347 -0.086953 0.094945 0.033373 -0.097266 -0.271659 -0.263979 -0.206082 0.406736 0.042796 0.395878 -0.026990 -0.221878 -0.177992 -0.209835 0.291326 -0.109067 -0.246003 0.278521 -0.196640 -0.237895 -0.137663 -0.125212 -0.175371 0.078721 0.099824 0.100883 0.094834 0.099849 0.099085 0.091385 0.101743 0.129954 0.135455 0.143769 0.138297 0.159317 0.147181 0.157334 0.145891 0.159260 0.157980 0.158442 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 17.0553 17.0597 8.2727 8.4412 8.3233 7.0870 5.9051 5.9666 6.0973 6.2717 6.2640 6.2061 5.5933 5.9572 5.6041 6.0270 6.2219 6.1780 6.2098 5.7087 6.1091 6.2460 5.7215 6.1966 6.2379 6.1377 6.1252 6.1754 0.9213 0.9002 0.8991 0.9052 0.9002 0.9009 0.9086 0.8983 0.8700 0.8645 0.8562 0.8617 0.8407 0.8528 0.8427 0.8541 0.8407 0.8420 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 -0.0553 -0.0597 -0.2727 -0.4412 -0.3233 -0.0870 0.0949 0.0334 -0.0973 -0.2717 -0.2640 -0.2061 0.4067 0.0428 0.3959 -0.0270 -0.2219 -0.1780 -0.2098 0.2913 -0.1091 -0.2460 0.2785 -0.1966 -0.2379 -0.1377 -0.1252 -0.1754 0.0787 0.0998 0.1009 0.0948 0.0998 0.0991 0.0914 0.1017 0.1300 0.1355 0.1438 0.1383 0.1593 0.1472 0.1573 0.1459 0.1593 0.1580 0.1584 1.2700 1.2451 2.1231 2.0729 2.0897 3.1108 3.7367 3.8585 3.8560 3.9092 3.9049 3.8984 4.1924 4.2114 3.7348 3.7695 4.0681 3.8705 3.9881 3.7370 3.9193 4.0207 3.6801 3.9342 4.0082 3.8857 3.8811 3.9025 1.0500 1.0320 1.0013 1.0166 0.9996 1.0014 1.0056 1.0008 1.0181 1.0255 1.0213 1.0129 0.9894 1.0067 0.9963 1.0072 0.9899 0.9892 0.9903 1.2700 1.2451 2.1231 2.0729 2.0897 3.1108 3.7367 3.8585 3.8560 3.9092 3.9049 3.8984 4.1924 4.2114 3.7348 3.7695 4.0681 3.8705 3.9881 3.7370 3.9193 4.0207 3.6801 3.9342 4.0082 3.8857 3.8811 3.9025 1.0500 1.0320 1.0013 1.0166 0.9996 1.0014 1.0056 1.0008 1.0181 1.0255 1.0213 1.0129 0.9894 1.0067 0.9963 1.0072 0.9899 0.9892 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 1.1864 1.1574 1.1561 0.8264 1.9043 1.0042 0.9046 3.0573 0.8994 0.8579 0.9535 0.9514 0.9289 1.0329 0.9880 1.0337 1.0117 0.9878 0.9839 0.9940 0.9871 0.9879 0.9929 1.8563 0.9522 0.9516 0.9085 0.9793 1.3449 1.3957 1.3676 0.9540 1.4318 0.9679 1.3640 1.4552 0.9802 0.9833 1.3546 1.3912 1.4222 0.9741 1.4196 0.9855 1.4076 0.9761 1.4098 0.9777 0.9805 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 -0.023697908 -2050.709992382219 9.55539 -10.23159 -0.67620 -33.00546 31.56424 -1.44122 -9.34521 8.06022 -1.28499 2.04586 5.20017