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:-3.7195,-.1503,-1.7382;-3.8686,-2.158,-3.8032;1.7965,-1.9429,.2174;.2516,-.7581,1.3149;2.0414,3.8084,.4813;5.0661,-2.2781,.2841;-1.5533,-3.2578,.7546;-1.8275,-2.2039,-.2755;-.3958,-2.648,-.0099;-1.7981,-2.9049,2.201;-1.8449,-4.7072,.4485;-2.419,-2.5108,-1.5824;.5344,-1.6792,.5927;-3.2223,-1.7095,-2.2708;2.8011,-1.034,.6629;2.7518,.2663,-.1028;4.0655,-1.7378,.4433;2.4516,1.4356,.5787;2.9471,.2775,-1.4796;2.3187,2.6223,-.1305;2.8372,1.4739,-2.1695;2.513,2.6469,-1.5039;1.1573,3.8717,1.5244;1.4223,4.8181,2.5053;.0143,3.083,1.5909;.5378,4.9741,3.5623;-.8539,3.2422,2.662;-.5999,4.1836,3.6504;-2.0737,-1.231,.1344;.05,-3.2944,-.7572;-1.7203,-1.84,2.4061;-1.0967,-3.4289,2.853;-2.805,-3.218,2.4828;-2.9084,-4.9184,.5752;-1.2954,-5.3522,1.1362;-1.5635,-5.0009,-.5621;-2.1767,-3.4628,-2.0391;2.7142,-.8476,1.7381;2.3116,1.4126,1.6522;3.1835,-.6347,-2.0141;2.9918,1.4954,-3.2401;2.4127,3.5785,-2.0465;2.3133,5.4298,2.4361;-.2079,2.3518,.8238;.747,5.7152,4.3229;-1.7416,2.6251,2.7162;-1.2843,4.3018,4.4801; 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 2776.6137050404 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 6.924e-06 Time for diagonalization 0.492 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.424 sec Total time needed 0.930 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:-3.7195,-.1503,-1.7382;-3.8686,-2.158,-3.8032;1.7965,-1.9429,.2174;.2516,-.7581,1.3149;2.0414,3.8084,.4813;5.0661,-2.2781,.2841;-1.5533,-3.2578,.7546;-1.8275,-2.2039,-.2755;-.3958,-2.648,-.0099;-1.7981,-2.9049,2.201;-1.8449,-4.7072,.4485;-2.419,-2.5108,-1.5824;.5344,-1.6792,.5927;-3.2223,-1.7095,-2.2708;2.8011,-1.034,.6629;2.7518,.2663,-.1028;4.0655,-1.7378,.4433;2.4516,1.4356,.5787;2.9471,.2775,-1.4796;2.3187,2.6223,-.1305;2.8372,1.4739,-2.1695;2.513,2.6469,-1.5039;1.1573,3.8717,1.5244;1.4223,4.8181,2.5053;.0143,3.083,1.5909;.5378,4.9741,3.5623;-.8539,3.2422,2.662;-.5999,4.1836,3.6504;-2.0737,-1.231,.1344;.05,-3.2944,-.7572;-1.7203,-1.84,2.4061;-1.0967,-3.4289,2.853;-2.805,-3.218,2.4828;-2.9084,-4.9184,.5752;-1.2954,-5.3522,1.1362;-1.5635,-5.0009,-.5621;-2.1767,-3.4628,-2.0391;2.7142,-.8476,1.7381;2.3116,1.4126,1.6522;3.1835,-.6347,-2.0141;2.9918,1.4954,-3.2401;2.4127,3.5785,-2.0465;2.3133,5.4298,2.4361;-.2079,2.3518,.8238;.747,5.7152,4.3229;-1.7416,2.6251,2.7162;-1.2843,4.3018,4.4801; 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:-3.7195,-.1503,-1.7382;-3.8686,-2.158,-3.8032;1.7965,-1.9429,.2174;.2516,-.7581,1.3149;2.0414,3.8084,.4813;5.0661,-2.2781,.2841;-1.5533,-3.2578,.7546;-1.8275,-2.2039,-.2755;-.3958,-2.648,-.0099;-1.7981,-2.9049,2.201;-1.8449,-4.7072,.4485;-2.419,-2.5108,-1.5824;.5344,-1.6792,.5927;-3.2223,-1.7095,-2.2708;2.8011,-1.034,.6629;2.7518,.2663,-.1028;4.0655,-1.7378,.4433;2.4516,1.4356,.5787;2.9471,.2775,-1.4796;2.3187,2.6223,-.1305;2.8372,1.4739,-2.1695;2.513,2.6469,-1.5039;1.1573,3.8717,1.5244;1.4223,4.8181,2.5053;.0143,3.083,1.5909;.5378,4.9741,3.5623;-.8539,3.2422,2.662;-.5999,4.1836,3.6504;-2.0737,-1.231,.1344;.05,-3.2944,-.7572;-1.7203,-1.84,2.4061;-1.0967,-3.4289,2.853;-2.805,-3.218,2.4828;-2.9084,-4.9184,.5752;-1.2954,-5.3522,1.1362;-1.5635,-5.0009,-.5621;-2.1767,-3.4628,-2.0391;2.7142,-.8476,1.7381;2.3116,1.4126,1.6522;3.1835,-.6347,-2.0141;2.9918,1.4954,-3.2401;2.4127,3.5785,-2.0465;2.3133,5.4298,2.4361;-.2079,2.3518,.8238;.747,5.7152,4.3229;-1.7416,2.6251,2.7162;-1.2843,4.3018,4.4801; 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 2743 GEPOL Volume 2964.4567 GEPOL Surface-area 1652.2340 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.7s -2050.68613991 2776.61370504 -4827.29984495 -8328.66118734 3501.36134239 -0.03032935 -4095.15830179 2044.47216188 2.00303940 107.999937717481 107.999937717481 215.999875434962 -151.863816653916 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 -2765.6781 -2765.6276 -525.2364 -524.6703 -523.3754 -392.9355 -283.7099 -282.8518 -282.8137 -281.7000 -281.5691 -281.2683 -280.6394 -280.5317 -280.4170 -280.4029 -280.3418 -280.0298 -279.9852 -279.9217 -279.9008 -279.8226 -279.8125 -279.7666 -279.7198 -279.6240 -279.3470 -279.2675 -260.9465 -260.8957 -199.7879 -199.7389 -199.5420 -199.5356 -199.4889 -199.4852 -34.1476 -33.0268 -31.5575 -28.4750 -28.4434 -27.6685 -27.2037 -26.6606 -26.0203 -25.4195 -24.1762 -24.1266 -23.7452 -23.6427 -23.1913 -22.9050 -21.9783 -21.2500 -20.6502 -20.0670 -19.6873 -19.3589 -19.0691 -18.4012 -18.1789 -17.9706 -17.3063 -17.1201 -17.0018 -16.5710 -16.1995 -16.1511 -15.9920 -15.9017 -15.7755 -15.3749 -15.1037 -14.8014 -14.6960 -14.5807 -14.3602 -14.2793 -14.1350 -13.9798 -13.9096 -13.7374 -13.6761 -13.3865 -13.2718 -13.1016 -13.0038 -12.8780 -12.7572 -12.6694 -12.5801 -12.3768 -12.3131 -12.1767 -12.0521 -11.8959 -11.7598 -11.7160 -11.4449 -11.4264 -11.2188 -10.7868 -10.3452 -9.6918 -9.4821 -9.4189 -8.9106 -8.4683 0.9476 1.2855 1.3938 1.7159 2.0329 2.2282 2.4931 2.5657 2.9381 3.1639 3.2932 3.6279 3.8228 4.1628 4.1802 4.2663 4.4357 4.5706 4.6782 4.8577 4.9385 5.0296 5.0849 5.2272 5.4027 5.5236 5.6595 5.6866 5.9161 5.9979 6.0378 6.0829 6.1715 6.2870 6.4026 6.5592 6.7449 6.8447 6.9536 7.0553 7.1949 7.4044 7.4637 7.5688 7.6898 7.7665 7.7969 7.9571 8.0293 8.0907 8.1600 8.1965 8.2711 8.3031 8.4730 8.5132 8.6064 8.6972 8.7866 8.9427 9.1285 9.1924 9.3041 9.3625 9.4812 9.5782 9.6763 9.7925 10.0015 10.1161 10.1632 10.2140 10.4048 10.4807 10.5774 10.6954 10.7565 10.8439 10.9892 10.9960 11.0737 11.2667 11.3043 11.4109 11.4880 11.5470 11.7259 11.8180 11.8545 11.9082 11.9660 12.0656 12.1508 12.1765 12.3090 12.4226 12.5074 12.6389 12.6963 12.7719 12.8224 12.8998 13.0630 13.1876 13.2001 13.2174 13.4271 13.6460 13.6667 13.7467 13.8599 13.8807 13.9827 14.0590 14.1241 14.2316 14.3371 14.3837 14.5164 14.5769 14.6628 14.8409 14.9327 14.9785 15.0110 15.1176 15.2156 15.3184 15.3715 15.4864 15.6046 15.7035 15.7871 15.8271 15.9671 16.0695 16.1337 16.3330 16.3357 16.4802 16.5578 16.6569 16.6981 16.8142 16.9404 17.1305 17.1715 17.2775 17.3114 17.5537 17.6386 17.7763 17.9418 18.0093 18.1855 18.2252 18.6662 18.7508 18.9003 19.0397 19.1027 19.2534 19.3136 19.4557 19.6058 19.7848 19.9658 20.0552 20.2472 20.3191 20.4713 20.5616 20.6550 20.7856 20.8561 20.9393 21.0481 21.1315 21.1746 21.3802 21.5349 21.6036 21.6697 21.8146 21.8684 22.1784 22.2241 22.4041 22.4892 22.5890 22.8451 22.9202 22.9359 23.2804 23.4736 23.4988 23.6848 23.7985 23.9214 24.0586 24.1147 24.2524 24.4525 24.5843 24.7554 25.0061 25.1160 25.1697 25.3427 25.4924 25.6609 25.9626 26.0551 26.2057 26.2868 26.4346 26.5532 26.8547 26.9018 27.1043 27.3063 27.3876 27.4836 27.6958 27.9321 28.0276 28.0888 28.2821 28.4683 28.6118 28.7790 28.8082 28.9340 29.0770 29.2064 29.4152 29.4805 29.5666 29.7501 29.7757 29.9242 30.0779 30.2911 30.3305 30.4456 30.6083 30.7766 30.8187 30.9938 31.0930 31.3100 31.3694 31.4403 31.8711 32.0200 32.1175 32.2379 32.3603 32.5193 32.6379 32.7616 32.8261 33.0024 33.1872 33.2759 33.3478 33.5220 33.7052 33.9419 34.1545 34.2047 34.3073 34.4444 34.6521 34.8284 35.0255 35.2002 35.2459 35.2917 35.5533 35.7017 35.8296 35.8731 36.0226 36.0494 36.3637 36.3839 36.5199 36.6371 36.8291 36.8654 37.0329 37.1850 37.3579 37.4841 37.5381 37.8001 37.8201 38.0616 38.1247 38.3199 38.4052 38.6557 38.7085 38.7353 38.9037 39.0183 39.0723 39.1098 39.3352 39.4945 39.5709 39.7268 39.8218 39.9929 40.2127 40.4183 40.5306 40.5869 40.6919 40.9278 41.1542 41.3880 41.5259 41.6481 41.7781 41.9357 41.9945 42.1629 42.3177 42.4008 42.4679 42.5840 42.6854 42.8368 42.9763 43.0882 43.1306 43.4564 43.6511 43.7187 43.8697 43.9320 44.1741 44.3175 44.4021 44.4790 44.5495 44.7414 44.8469 44.9725 45.1202 45.2166 45.6607 45.8337 45.8576 45.9620 46.1119 46.3025 46.4155 46.4691 46.5751 46.6466 46.8255 47.3028 47.5146 47.6494 47.7029 48.0001 48.0902 48.3034 48.3490 48.4814 48.6081 48.8645 48.9392 49.0476 49.2523 49.3338 49.5335 49.6816 50.0010 50.3038 50.3923 50.6245 50.6889 50.7969 50.8617 51.0320 51.1266 51.3547 51.4266 51.7758 51.9728 52.0023 52.3334 52.3891 52.4118 52.4510 52.5232 52.8972 52.9664 53.2777 53.3819 53.6081 53.8969 53.9069 54.1041 54.7596 54.9100 55.0340 55.1505 55.5486 55.6940 55.8770 56.1307 56.2272 56.4357 56.5175 56.8224 57.0236 57.0369 57.3147 57.4564 57.5255 57.6870 57.8971 58.2037 58.3144 58.5034 58.6471 58.7254 58.8510 59.0900 59.2379 59.3156 59.3979 59.7148 59.7994 60.0316 60.1079 60.1962 60.3667 60.8816 60.9892 61.5421 61.6693 61.7755 61.8147 62.2081 62.4517 62.7974 62.9877 63.0784 63.2608 63.3666 63.5416 63.7141 63.8845 64.0915 64.2245 64.5230 64.7033 64.8438 64.9182 65.1518 65.2451 65.3949 65.5703 65.8709 66.0247 66.1035 66.3205 66.5795 66.6755 67.0209 67.2373 67.3960 67.6176 67.7953 67.8861 68.2094 68.4447 68.7796 68.8294 68.8935 69.0881 69.3819 69.5856 69.6282 70.1215 70.6460 70.8613 71.4281 71.6610 71.9683 72.2150 72.2936 72.6355 72.9378 72.9994 73.2827 73.6315 73.7817 73.9456 74.1384 74.3084 74.4682 74.6168 74.8572 75.0166 75.2955 75.4536 75.7910 75.9223 76.1876 76.3404 76.5181 76.6823 76.8233 76.9179 77.1914 77.4080 77.4658 77.6275 77.8476 77.8792 78.0083 78.2210 78.4124 78.4471 78.6759 78.7885 79.0241 79.0477 79.2032 79.2837 79.3451 79.4336 79.6876 79.7725 79.8057 80.0042 80.1308 80.2220 80.3391 80.4732 80.6388 80.9668 81.1247 81.3239 81.3859 81.4818 81.8514 81.9724 82.0123 82.0628 82.2759 82.3806 82.4164 82.6380 82.7994 82.9197 83.0060 83.2051 83.2674 83.3760 83.5253 83.9777 84.0769 84.1951 84.3606 84.4551 84.6469 84.6596 84.7675 84.9072 85.0397 85.1893 85.2707 85.4272 85.4446 85.5390 85.7303 85.7819 86.0114 86.1085 86.2452 86.3123 86.3557 86.4809 86.6069 86.7363 86.8289 86.9844 87.2964 87.3923 87.5103 87.7413 88.0006 88.0241 88.2296 88.3662 88.4537 88.5389 88.6751 88.7953 88.9318 89.0082 89.2842 89.3123 89.4588 89.5175 89.6824 89.7278 89.9317 90.0767 90.1981 90.2817 90.4432 90.7604 90.8111 90.8311 91.0405 91.3451 91.4291 91.6763 91.7283 91.8617 92.1172 92.1905 92.2784 92.4718 92.6268 92.7255 92.7460 92.8615 92.9595 93.0000 93.0896 93.1928 93.3178 93.4439 93.5448 93.6445 93.8967 94.0857 94.1097 94.2092 94.4361 94.4843 94.5569 94.7124 94.8315 94.9872 95.0782 95.2551 95.3980 95.5090 95.6757 95.7321 96.0041 96.1432 96.2754 96.6541 96.7163 96.7948 96.9622 97.1088 97.1602 97.1870 97.2324 97.5595 97.7229 97.7854 97.9716 98.1216 98.1482 98.4951 98.5695 98.6278 98.7767 98.8227 98.9627 99.1815 99.3024 99.3710 99.6058 99.9505 100.1486 100.3342 100.6489 100.7401 100.9489 101.0470 101.2450 101.4319 101.7184 101.7295 102.1831 102.2152 102.4112 102.5075 102.8538 103.0074 103.0558 103.4046 103.6470 103.9102 104.0440 104.2173 104.6525 104.7015 104.7795 104.9416 105.0761 105.3771 105.4810 105.5863 105.6375 105.8082 105.8765 106.0930 106.2307 106.2974 106.3427 106.5890 106.6360 106.8254 107.0499 107.1158 107.3471 107.5074 107.6520 107.7639 107.9969 108.0379 108.2760 108.5111 108.5875 108.8987 109.0785 109.2864 109.4964 109.5322 109.8184 110.0825 110.0971 110.2050 110.2658 110.4677 110.5812 110.8267 111.0157 111.0437 111.2734 111.3969 111.4496 111.7077 111.9065 112.0119 112.4312 112.6072 112.7266 112.8878 113.0900 113.1608 113.3904 113.4546 113.6924 113.9162 114.1126 114.2681 114.4221 114.8995 114.9851 115.1470 115.3322 115.6045 115.8074 115.8342 115.9344 116.0315 116.1695 116.4141 116.5269 116.7576 116.7901 116.9047 117.0053 117.2310 117.3481 117.4368 117.7260 117.8307 117.9391 117.9951 118.1311 118.2379 118.3856 118.5731 118.7002 118.7600 118.8870 119.0974 119.1665 119.2747 119.3456 119.7670 120.0629 120.1745 120.2512 120.3303 120.6188 120.7964 121.1256 121.2630 121.5994 121.6902 121.7755 122.0637 122.1588 122.2568 122.7452 122.9353 123.2661 123.4367 123.4875 124.0000 124.1102 124.2477 124.6100 125.1906 125.3753 125.6842 125.8829 126.0179 126.3516 126.4380 126.5952 126.9207 127.2554 127.7179 127.9069 127.9650 128.0161 128.7658 128.8939 129.0767 129.2338 129.4263 129.4524 129.7788 129.9109 130.0010 130.2568 130.4784 130.8182 130.8608 131.1578 131.2615 131.3836 131.5047 131.8119 131.9365 132.0026 132.1121 132.2008 132.8717 132.9995 133.1999 133.3995 133.5509 134.0504 134.3876 134.6036 134.9490 135.1068 135.2411 135.4012 135.7312 136.3267 136.5888 137.0700 137.2879 137.6322 137.9623 138.1280 138.4018 138.5123 138.7748 139.2670 139.3901 139.4881 139.5595 139.7673 140.6721 140.8555 141.1955 141.3800 141.7963 142.1691 142.6803 142.9520 143.1821 143.6079 143.8905 144.1367 144.3202 144.3784 144.5030 144.7544 144.9706 145.1233 145.3887 145.5077 145.7186 146.2814 146.4329 146.6833 146.9514 147.2812 147.4237 147.6726 147.8875 148.0628 148.2240 148.4767 149.0014 149.2295 149.6720 149.7697 149.8784 150.3970 150.4360 150.9384 151.1462 151.7618 152.0740 152.2167 152.4776 152.5374 152.7466 153.4236 153.7429 154.5044 154.5837 154.8717 155.7894 155.9845 156.4250 156.6036 156.7341 156.9785 157.1334 157.7108 157.8351 158.6114 159.0449 159.2764 159.6274 159.9550 160.1850 160.3718 160.8266 161.8473 162.0774 162.4748 162.5883 163.4188 163.9372 164.3361 165.3647 167.0272 168.2240 169.3349 170.2914 171.4327 172.3237 172.8720 172.9118 174.4768 175.8337 177.9069 178.5985 178.6705 180.7155 182.5247 185.3534 186.5093 186.7803 187.5553 188.9405 189.4162 192.2729 192.5086 193.4464 195.1224 197.1998 199.0241 202.3235 204.8689 206.5458 207.0030 221.3167 221.6574 222.3912 222.9084 222.9686 223.5085 225.7209 225.9956 227.9051 229.2764 294.5048 294.7763 295.7121 297.1400 308.5371 313.3218 609.1941 618.0595 620.8116 625.6412 629.1962 630.6330 631.5272 632.3721 634.0962 634.2156 635.1518 635.5655 636.6566 636.7163 637.6670 639.7566 642.2666 643.3856 647.2096 650.4088 657.2326 658.0047 701.6595 707.7950 876.3955 1200.5882 1212.6595 1214.9786 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 -0.055009 -0.059548 -0.275808 -0.450567 -0.326664 -0.087805 0.092439 0.018099 -0.069195 -0.268492 -0.270312 -0.200160 0.399627 0.042954 0.403337 0.015288 -0.223517 -0.192685 -0.223211 0.282686 -0.122898 -0.227889 0.300361 -0.259260 -0.198762 -0.114632 -0.138864 -0.191339 0.085850 0.096949 0.095852 0.100354 0.096990 0.102531 0.098535 0.091943 0.128149 0.136791 0.145625 0.146386 0.159531 0.147788 0.145202 0.149917 0.157547 0.158409 0.157475 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 17.0550 17.0595 8.2758 8.4506 8.3267 7.0878 5.9076 5.9819 6.0692 6.2685 6.2703 6.2002 5.6004 5.9570 5.5967 5.9847 6.2235 6.1927 6.2232 5.7173 6.1229 6.2279 5.6996 6.2593 6.1988 6.1146 6.1389 6.1913 0.9141 0.9031 0.9041 0.8996 0.9030 0.8975 0.9015 0.9081 0.8719 0.8632 0.8544 0.8536 0.8405 0.8522 0.8548 0.8501 0.8425 0.8416 0.8425 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 -0.0550 -0.0595 -0.2758 -0.4506 -0.3267 -0.0878 0.0924 0.0181 -0.0692 -0.2685 -0.2703 -0.2002 0.3996 0.0430 0.4033 0.0153 -0.2235 -0.1927 -0.2232 0.2827 -0.1229 -0.2279 0.3004 -0.2593 -0.1988 -0.1146 -0.1389 -0.1913 0.0859 0.0969 0.0959 0.1004 0.0970 0.1025 0.0985 0.0919 0.1281 0.1368 0.1456 0.1464 0.1595 0.1478 0.1452 0.1499 0.1575 0.1584 0.1575 1.2706 1.2454 2.1417 2.0577 2.0882 3.1112 3.7329 3.8799 3.8390 3.9047 3.9110 3.9049 4.1666 4.2150 3.7454 3.5811 4.0620 3.9309 3.9899 3.7363 3.9067 4.0210 3.6879 4.0110 3.9031 3.8803 3.8906 3.9136 1.0402 1.0323 1.0186 0.9993 1.0001 1.0002 1.0012 1.0057 1.0201 1.0163 1.0095 1.0089 0.9894 1.0053 1.0090 1.0063 0.9889 0.9907 0.9907 1.2706 1.2454 2.1417 2.0577 2.0882 3.1112 3.7329 3.8799 3.8390 3.9047 3.9110 3.9049 4.1666 4.2150 3.7454 3.5811 4.0620 3.9309 3.9899 3.7363 3.9067 4.0210 3.6879 4.0110 3.9031 3.8803 3.8906 3.9136 1.0402 1.0323 1.0186 0.9993 1.0001 1.0002 1.0012 1.0057 1.0201 1.0163 1.0095 1.0089 0.9894 1.0053 1.0090 1.0063 0.9889 0.9907 0.9907 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.1863 1.1592 1.1440 0.8676 1.8666 0.9601 0.9418 3.0585 0.9176 0.8615 0.9497 0.9468 0.8870 1.0434 0.9961 1.0322 1.0203 0.9883 0.9915 0.9881 0.9936 0.9874 0.9887 1.8546 0.9502 0.8922 0.9240 0.9872 1.3391 1.3583 1.3754 0.9650 1.4471 0.9783 1.3964 1.4230 0.9801 0.9816 1.3788 1.3505 1.4366 0.9847 1.4162 0.9669 1.4030 0.9782 1.4176 0.9758 0.9827 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 -0.023927065 -2050.710066974455 7.98722 -9.22295 -1.23574 -2.81593 2.16918 -0.64676 23.62253 -23.13556 0.48697 1.47732 3.75505