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:3.3058,-.4939,-2.1335;4.8722,-.4464,.2885;-2.0333,-1.3661,1.1474;-1.7035,-1.6342,-1.0434;-.9236,3.3883,-.2684;-4.8829,-2.367,-.4455;.6676,-3.4628,-.1099;1.2077,-2.0945,-.4048;.0121,-2.2505,.5215;-.0052,-4.2116,-1.2338;1.4085,-4.3729,.8405;2.4704,-1.6186,.1727;-1.2942,-1.7373,.0827;3.4127,-.9481,-.4771;-3.2968,-.7865,.9095;-3.247,.6147,.3248;-4.1522,-1.6807,.1148;-2.0555,1.3293,.3086;-4.4251,1.2019,-.1174;-2.0493,2.6326,-.1743;-4.4016,2.5057,-.5907;-3.222,3.2272,-.6242;.2372,3.0009,.3541;.3275,2.984,1.7394;1.3329,2.6939,-.437;1.5361,2.6504,2.3331;2.5409,2.3779,.17;2.6448,2.3473,1.5531;.9682,-1.7193,-1.3934;.2118,-2.1216,1.579;-.8052,-4.8489,-.8524;.7256,-4.8592,-1.7217;-.4254,-3.5625,-1.9982;1.8166,-3.8521,1.7059;2.2342,-4.8689,.3272;.738,-5.1483,1.215;2.6598,-1.8311,1.218;-3.7591,-.7307,1.8998;-1.136,.8883,.6691;-5.3616,.6585,-.0958;-5.3174,2.9667,-.9369;-3.2037,4.2432,-.9978;-.5329,3.2338,2.3482;1.2459,2.715,-1.5161;1.6113,2.6355,3.4127;3.4029,2.1582,-.4455;3.5864,2.0943,2.0224; 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 2911.3780589241 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 6.399e-06 Time for diagonalization 0.622 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.580 sec Total time needed 1.217 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:3.3058,-.4939,-2.1335;4.8722,-.4464,.2885;-2.0333,-1.3661,1.1474;-1.7035,-1.6342,-1.0434;-.9236,3.3883,-.2684;-4.8829,-2.367,-.4455;.6676,-3.4628,-.1099;1.2077,-2.0945,-.4048;.0121,-2.2505,.5215;-.0052,-4.2116,-1.2338;1.4085,-4.3729,.8405;2.4704,-1.6186,.1727;-1.2942,-1.7373,.0827;3.4127,-.9481,-.4771;-3.2968,-.7865,.9095;-3.247,.6147,.3248;-4.1522,-1.6807,.1148;-2.0555,1.3293,.3086;-4.4251,1.2019,-.1174;-2.0493,2.6326,-.1743;-4.4016,2.5057,-.5907;-3.222,3.2272,-.6242;.2372,3.0009,.3541;.3275,2.984,1.7394;1.3329,2.6939,-.437;1.5361,2.6504,2.3331;2.5409,2.3779,.17;2.6448,2.3473,1.5531;.9682,-1.7193,-1.3934;.2118,-2.1216,1.579;-.8052,-4.8489,-.8524;.7256,-4.8592,-1.7217;-.4254,-3.5625,-1.9982;1.8166,-3.8521,1.7059;2.2342,-4.8689,.3272;.738,-5.1483,1.215;2.6598,-1.8311,1.218;-3.7591,-.7307,1.8998;-1.136,.8883,.6691;-5.3616,.6585,-.0958;-5.3174,2.9667,-.9369;-3.2037,4.2432,-.9978;-.5329,3.2339,2.3482;1.2459,2.715,-1.5161;1.6113,2.6355,3.4127;3.4029,2.1582,-.4455;3.5864,2.0943,2.0224; 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:3.3058,-.4939,-2.1335;4.8722,-.4464,.2885;-2.0333,-1.3661,1.1474;-1.7035,-1.6342,-1.0434;-.9236,3.3883,-.2684;-4.8829,-2.367,-.4455;.6676,-3.4628,-.1099;1.2077,-2.0945,-.4048;.0121,-2.2505,.5215;-.0052,-4.2116,-1.2338;1.4085,-4.3729,.8405;2.4704,-1.6186,.1727;-1.2942,-1.7373,.0827;3.4127,-.9481,-.4771;-3.2968,-.7865,.9095;-3.247,.6147,.3248;-4.1522,-1.6807,.1148;-2.0555,1.3293,.3086;-4.4251,1.2019,-.1174;-2.0493,2.6326,-.1743;-4.4016,2.5057,-.5907;-3.222,3.2272,-.6242;.2372,3.0009,.3541;.3275,2.984,1.7394;1.3329,2.6939,-.437;1.5361,2.6504,2.3331;2.5409,2.3779,.17;2.6448,2.3473,1.5531;.9682,-1.7193,-1.3934;.2118,-2.1216,1.579;-.8052,-4.8489,-.8524;.7256,-4.8592,-1.7217;-.4254,-3.5625,-1.9982;1.8166,-3.8521,1.7059;2.2342,-4.8689,.3272;.738,-5.1483,1.215;2.6598,-1.8311,1.218;-3.7591,-.7307,1.8998;-1.136,.8883,.6691;-5.3616,.6585,-.0958;-5.3174,2.9667,-.9369;-3.2037,4.2432,-.9978;-.5329,3.2338,2.3482;1.2459,2.715,-1.5161;1.6113,2.6355,3.4127;3.4029,2.1582,-.4455;3.5864,2.0943,2.0224; 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 2708 GEPOL Volume 2937.9589 GEPOL Surface-area 1569.6550 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -2050.68403239 2911.37805892 -4962.06209132 -8598.40236215 3636.34027083 -0.03333733 -4095.14980681 2044.46577442 2.00304151 108.000174949424 108.000174949424 216.000349898847 -151.869307465068 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 -2765.6987 -2765.6533 -525.2938 -524.6486 -523.4581 -392.8254 -283.7608 -282.9053 -282.8197 -281.7614 -281.5073 -281.2205 -280.6538 -280.6415 -280.4432 -280.4129 -280.3681 -279.9634 -279.9572 -279.8713 -279.8499 -279.8353 -279.8072 -279.8023 -279.7746 -279.7219 -279.3450 -279.2535 -260.9652 -260.9196 -199.8067 -199.7626 -199.5612 -199.5545 -199.5137 -199.5091 -34.2593 -33.0184 -31.6379 -28.4628 -28.3881 -27.6889 -27.1667 -26.7040 -26.0358 -25.3581 -24.1577 -24.1113 -23.7572 -23.6928 -23.2553 -22.8643 -21.9703 -21.4034 -20.5418 -19.9597 -19.7391 -19.5851 -19.0341 -18.7224 -18.2127 -18.1495 -17.1086 -17.0774 -16.7764 -16.3634 -16.2216 -16.1018 -16.0471 -16.0046 -15.8554 -15.3975 -15.1257 -14.8969 -14.7598 -14.6062 -14.4916 -14.3528 -14.1091 -13.9816 -13.9046 -13.8614 -13.6484 -13.4132 -13.2695 -13.0047 -12.9591 -12.8614 -12.7929 -12.6526 -12.4630 -12.4070 -12.3044 -12.1507 -12.0118 -11.9096 -11.7751 -11.7014 -11.6055 -11.3865 -11.2311 -10.7733 -10.3573 -9.6415 -9.4500 -9.3188 -8.9387 -8.6055 1.1889 1.2814 1.5110 1.7485 1.9230 2.0833 2.2906 2.4907 2.8928 3.1454 3.4404 3.6986 3.8877 3.9620 4.1330 4.2712 4.4827 4.5917 4.7528 4.8252 4.9114 4.9602 5.0819 5.2895 5.3727 5.4343 5.5953 5.7503 5.8133 5.9797 6.0133 6.1177 6.1837 6.3510 6.5030 6.6074 6.6668 6.9106 7.0640 7.1410 7.2319 7.3317 7.4511 7.4819 7.5597 7.5821 7.7102 7.9080 7.9608 8.0860 8.0974 8.3149 8.3579 8.4664 8.6347 8.6792 8.7488 8.8628 8.9728 9.2351 9.2494 9.2822 9.3314 9.4357 9.5385 9.8188 9.9974 10.0036 10.1547 10.2626 10.2853 10.3486 10.4714 10.6113 10.6910 10.7253 10.8944 11.0641 11.1547 11.2112 11.3374 11.3645 11.4795 11.6493 11.6752 11.7626 11.8564 11.8779 11.9368 12.0212 12.0782 12.1825 12.2639 12.3531 12.5356 12.6417 12.7226 12.7803 12.8598 12.9165 13.0680 13.1187 13.1766 13.2738 13.3328 13.3951 13.6109 13.7376 13.8156 13.9801 14.0430 14.1557 14.2745 14.3539 14.3948 14.4243 14.4700 14.5775 14.7325 14.8974 14.9237 14.9967 15.0582 15.1111 15.2369 15.2567 15.3808 15.5012 15.6058 15.7452 15.7830 15.8553 16.0226 16.1131 16.2433 16.3131 16.4018 16.4953 16.6381 16.6829 16.8201 16.8487 16.9461 17.1166 17.2408 17.3802 17.4042 17.6377 17.7296 17.8161 17.9447 17.9781 18.0396 18.2341 18.5113 18.6117 18.7001 18.9438 19.0265 19.2745 19.3745 19.4245 19.6164 19.7821 19.9779 20.1448 20.2745 20.4044 20.5030 20.5986 20.6214 20.7296 20.8603 20.9472 21.1064 21.1583 21.3234 21.4986 21.6719 21.7504 21.8785 21.9038 22.0404 22.1445 22.3175 22.6078 22.6430 22.7525 22.8356 23.0310 23.0953 23.2250 23.4083 23.5832 23.7096 23.7549 23.9718 24.1185 24.2604 24.3379 24.4516 24.5530 24.6745 24.7745 25.0506 25.1641 25.2818 25.3943 25.5196 25.6524 25.7809 26.1201 26.2298 26.4204 26.5961 26.6320 26.8581 26.9798 27.1600 27.3037 27.4663 27.5801 27.7641 27.9758 28.1161 28.2065 28.2944 28.4749 28.6341 28.8747 28.9915 29.2787 29.3336 29.4309 29.4999 29.6336 29.8665 29.9757 30.0142 30.1877 30.3059 30.4630 30.5076 30.6847 30.7594 30.8176 30.9180 30.9912 31.4738 31.5658 31.8109 31.8396 31.8835 31.9499 32.1253 32.3177 32.4610 32.5619 32.6647 32.8290 33.0051 33.1540 33.2805 33.4736 33.6033 33.6987 33.7956 34.0338 34.2502 34.3928 34.4635 34.6063 34.8405 34.9679 35.1311 35.1944 35.2833 35.4959 35.6367 35.8418 36.0284 36.1056 36.1765 36.3336 36.4341 36.4948 36.5863 36.7813 36.8206 36.9427 37.0406 37.1872 37.2451 37.5274 37.5870 37.7635 37.9343 38.0039 38.0369 38.3686 38.5227 38.5456 38.6442 38.8247 38.9272 39.0373 39.1381 39.2556 39.4102 39.5148 39.6158 39.7536 39.9361 39.9916 40.1520 40.2127 40.3531 40.5350 40.7250 41.0527 41.1076 41.4059 41.4442 41.6601 41.8439 41.9387 42.1450 42.1837 42.3334 42.3764 42.5517 42.6971 42.9261 43.0380 43.1593 43.1958 43.4327 43.5976 43.7975 43.9369 44.0656 44.0799 44.3668 44.4955 44.6425 44.7024 44.8696 45.0288 45.1159 45.2530 45.3603 45.4197 45.6631 45.8509 45.9395 46.0143 46.1354 46.2888 46.4794 46.5536 46.5796 46.7136 47.0492 47.2941 47.3864 47.5372 47.7460 47.9028 48.1552 48.3354 48.4235 48.5517 48.7787 48.9394 49.0440 49.1210 49.3037 49.5734 49.6849 49.8885 50.0630 50.3195 50.3720 50.4270 50.9472 51.1656 51.2160 51.3707 51.4857 51.5707 51.7566 51.8297 51.9556 51.9724 52.1050 52.3947 52.5506 52.7778 52.8969 53.0052 53.3787 53.4464 53.5612 53.7499 54.2214 54.4988 54.6488 54.7510 54.9559 55.1123 55.3903 55.5216 55.7107 55.9140 56.0203 56.2049 56.4269 56.7794 56.9589 57.1845 57.3283 57.4829 57.7632 57.8530 57.9046 58.0149 58.1284 58.2098 58.5257 58.6653 58.8041 58.8475 59.0171 59.1842 59.3097 59.4905 59.7541 59.9829 60.0549 60.3167 60.3646 60.6914 60.7454 61.1651 61.5277 61.7885 61.8892 61.9114 62.0565 62.3771 62.6796 62.8023 63.0420 63.2793 63.4271 63.6951 63.8613 63.9313 64.1137 64.3327 64.4983 64.8420 65.0142 65.2147 65.3093 65.4086 65.7097 65.7719 65.9519 66.0512 66.2729 66.4488 66.5957 66.7537 67.1171 67.5109 67.5914 67.8132 67.8614 67.9997 68.1292 68.3343 68.4130 68.8396 68.9367 69.3291 69.4381 69.6845 70.0046 70.1633 70.4756 70.7029 71.1827 71.2845 71.4420 71.8818 72.0900 72.1127 72.7111 72.9666 73.0525 73.4854 73.7249 73.8245 73.9409 74.1897 74.5411 74.6865 74.9816 75.0184 75.2545 75.3126 75.6592 75.7142 76.0583 76.1434 76.3204 76.6831 76.7919 76.8705 77.1345 77.3191 77.4293 77.6427 77.8056 77.9213 78.1282 78.2952 78.3111 78.4736 78.5810 78.7742 78.8843 78.9267 79.0750 79.1325 79.2227 79.4447 79.5686 79.8247 79.8556 79.9668 80.0293 80.3186 80.5011 80.6108 80.8927 80.9994 81.2273 81.2415 81.4207 81.6608 81.8010 81.9739 82.0472 82.2214 82.3714 82.4655 82.6794 82.8162 82.9348 82.9794 83.1067 83.2411 83.5314 83.5837 83.6618 83.8281 84.0079 84.1131 84.2572 84.4772 84.6789 84.7417 84.9552 84.9666 85.1241 85.3807 85.4076 85.5045 85.5893 85.7456 85.8828 86.0443 86.2065 86.2520 86.3905 86.4848 86.5415 86.6503 86.7742 86.8618 86.9403 87.1880 87.2561 87.4509 87.6043 87.7346 87.8707 88.1473 88.2161 88.2965 88.5340 88.5688 88.7794 88.8128 88.9091 89.0281 89.1991 89.2979 89.3610 89.4498 89.6979 89.7944 89.9407 90.0090 90.1822 90.2981 90.3376 90.5329 90.7793 90.9460 91.0557 91.1043 91.3736 91.5643 91.6818 91.7815 91.9130 92.1195 92.2644 92.2878 92.4401 92.5686 92.6680 92.8559 92.8956 92.9904 93.2833 93.3386 93.4923 93.5384 93.6112 93.8676 94.0106 94.0612 94.1830 94.2730 94.4034 94.5060 94.7049 94.8168 94.8792 94.9937 95.0465 95.3171 95.3989 95.6398 95.7401 95.9052 96.0199 96.0556 96.2000 96.4399 96.7806 96.9206 97.0245 97.1801 97.3264 97.3733 97.5880 97.6788 97.7662 97.9252 97.9781 98.1422 98.3335 98.4547 98.6167 98.8261 98.9863 99.0578 99.2060 99.2583 99.3718 99.5427 99.6429 99.7651 100.2067 100.4475 100.4954 100.8966 101.1121 101.1552 101.4137 101.4548 101.4998 101.6265 101.9726 102.2213 102.4937 102.6653 102.8008 102.9505 103.1603 103.3877 103.7339 103.7551 103.9295 104.0846 104.2156 104.3995 104.6231 104.8321 104.9626 105.0871 105.2649 105.5112 105.5635 105.6774 105.7544 105.8693 106.0149 106.1249 106.1371 106.3323 106.4426 106.7726 106.9742 107.1632 107.2562 107.4031 107.5146 107.7832 107.8566 107.9911 108.3073 108.4921 108.6385 108.8680 108.9234 109.2936 109.4354 109.6198 109.7211 109.9902 110.1204 110.2797 110.4448 110.5403 110.6890 110.8247 110.9872 111.2971 111.4213 111.5012 111.5389 111.7328 111.9047 112.0085 112.1318 112.1943 112.5922 112.8414 112.9456 113.0164 113.3252 113.5614 113.6358 113.9556 114.0980 114.2177 114.4269 114.6635 114.7527 114.8420 114.9915 115.1677 115.5843 115.7715 115.9315 116.1278 116.3370 116.4005 116.4592 116.5820 116.6353 116.9659 117.0466 117.0918 117.1691 117.4270 117.5671 117.8136 117.8721 118.0435 118.1237 118.2523 118.4415 118.5495 118.7161 118.7217 118.7839 118.8727 119.0322 119.3583 119.4142 119.7236 119.8691 120.0137 120.3056 120.4651 120.6284 120.7550 120.9504 121.0340 121.1401 121.7044 121.8331 121.9616 122.3225 122.4119 122.5489 122.6455 123.1166 123.3634 123.6555 123.7814 123.9381 124.3472 124.4589 124.8913 125.3465 125.5612 125.7131 125.9615 126.1835 126.4299 126.6708 126.8190 126.8329 127.1486 127.1897 127.6391 128.0000 128.3519 128.6428 128.8736 128.9297 129.1663 129.5594 129.6581 129.9156 130.0037 130.0207 130.3400 130.5044 130.7234 130.9282 131.2252 131.3439 131.4083 131.6065 131.7084 131.8408 131.9986 132.3794 132.5855 132.6573 132.8541 133.1737 133.3747 133.5855 133.8918 134.5108 134.6725 135.0250 135.1915 135.4693 135.6087 136.2483 136.6364 136.8012 137.2707 137.5812 137.9107 138.2478 138.2720 138.5610 138.6140 138.8385 139.1964 139.4260 139.7396 139.8850 140.2118 140.8614 141.1723 141.3147 141.8083 141.8813 142.0469 142.6012 142.8707 143.3669 143.5028 143.8031 144.1210 144.3763 144.5640 144.7333 144.8888 145.0931 145.2861 145.5662 145.5966 145.9615 146.3983 146.4360 146.5892 146.7846 147.3702 147.4656 147.6797 147.7331 148.2329 148.5744 148.6539 148.7831 149.1113 149.4603 149.8334 149.9559 150.3143 150.6218 150.9888 151.3036 151.5857 151.7805 152.1371 152.6491 152.9128 153.2355 153.5228 154.0977 154.4945 154.6890 154.9083 155.3834 155.8951 156.2761 156.5651 156.9300 157.1566 157.3924 157.6249 157.8132 158.5918 158.9717 159.3143 159.5555 159.8876 159.9676 160.6797 161.1589 161.1894 161.8927 162.0001 162.6960 163.6895 164.1062 164.5985 165.3497 166.6191 167.4504 169.3927 170.4188 171.9217 172.4617 173.1184 174.3145 175.1990 176.8531 177.3559 178.9625 180.1722 182.0494 182.6944 184.9143 185.9718 187.3946 187.7982 189.0683 189.9767 191.3749 192.4126 194.0300 196.2409 196.3768 199.2828 201.1550 204.8300 206.8039 208.0279 221.8730 221.9215 222.8517 223.0443 223.2274 224.4503 225.9307 226.0861 228.1513 229.7860 295.7995 295.9820 296.1870 297.5509 308.8252 314.2757 610.1391 619.9013 620.8912 625.8829 629.7169 630.9611 632.1033 633.0381 634.2206 634.5943 635.3473 636.0425 636.6029 636.9616 637.4336 639.9162 641.3853 642.4586 647.3096 650.5941 657.1984 658.2818 704.3825 710.0402 877.4942 1202.1485 1211.9806 1215.6167 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 -0.055591 -0.059696 -0.289860 -0.426178 -0.322044 -0.087826 0.089067 0.046168 -0.083397 -0.268800 -0.262784 -0.209030 0.375031 0.048056 0.471707 -0.030992 -0.241020 -0.229771 -0.249895 0.333360 -0.097476 -0.257571 0.262435 -0.188204 -0.213827 -0.145345 -0.119344 -0.164545 0.086784 0.096448 0.101163 0.098239 0.096363 0.090163 0.102147 0.099503 0.128649 0.154474 0.134049 0.137864 0.157352 0.144765 0.154543 0.144219 0.159145 0.140741 0.150763 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 17.0556 17.0597 8.2899 8.4262 8.3220 7.0878 5.9109 5.9538 6.0834 6.2688 6.2628 6.2090 5.6250 5.9519 5.5283 6.0310 6.2410 6.2298 6.2499 5.6666 6.0975 6.2576 5.7376 6.1882 6.2138 6.1453 6.1193 6.1645 0.9132 0.9036 0.8988 0.9018 0.9036 0.9098 0.8979 0.9005 0.8714 0.8455 0.8660 0.8621 0.8426 0.8552 0.8455 0.8558 0.8409 0.8593 0.8492 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 -0.0556 -0.0597 -0.2899 -0.4262 -0.3220 -0.0878 0.0891 0.0462 -0.0834 -0.2688 -0.2628 -0.2090 0.3750 0.0481 0.4717 -0.0310 -0.2410 -0.2298 -0.2499 0.3334 -0.0975 -0.2576 0.2624 -0.1882 -0.2138 -0.1453 -0.1193 -0.1645 0.0868 0.0964 0.1012 0.0982 0.0964 0.0902 0.1021 0.0995 0.1286 0.1545 0.1340 0.1379 0.1574 0.1448 0.1545 0.1442 0.1591 0.1407 0.1508 1.2690 1.2454 2.1330 2.0770 2.0925 3.1031 3.7667 3.8475 3.8641 3.9032 3.9072 3.9007 4.1630 4.2145 3.7829 3.7954 4.0905 3.9410 4.0032 3.7126 3.9045 4.0169 3.7105 3.9457 4.0127 3.9173 3.8258 3.8776 1.0448 1.0365 0.9996 1.0000 1.0191 1.0057 1.0007 1.0014 1.0197 0.9881 1.0240 1.0110 0.9898 1.0088 0.9975 1.0102 0.9897 1.0128 1.0020 1.2690 1.2454 2.1330 2.0770 2.0925 3.1031 3.7667 3.8475 3.8641 3.9032 3.9072 3.9007 4.1630 4.2145 3.7829 3.7954 4.0905 3.9410 4.0032 3.7126 3.9045 4.0169 3.7105 3.9457 4.0127 3.9173 3.8258 3.8776 1.0448 1.0365 0.9996 1.0000 1.0191 1.0057 1.0007 1.0014 1.0197 0.9881 1.0240 1.0110 0.9898 1.0088 0.9975 1.0102 0.9897 1.0128 1.0020 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.1663 1.1331 1.0608 0.9099 1.8979 1.0150 0.8857 3.0482 0.9141 0.8767 0.9529 0.9498 0.8872 1.0233 0.9919 1.0444 1.0188 0.9916 0.9887 0.9868 0.9873 0.9937 0.9876 1.8560 0.9560 0.9485 0.9413 0.9320 1.3557 1.4005 1.3606 0.9417 1.4321 0.9723 1.3507 1.4521 0.9817 0.9868 1.3628 1.4102 1.4225 0.9816 1.4098 0.9847 1.4237 0.9771 1.3808 0.9706 0.9813 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 -0.027927136 -2050.711959527649 -13.10750 14.20534 1.09784 -9.24580 9.29456 0.04877 8.68286 -6.31600 2.36687 2.60954 6.63292