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:-.058,-3.9337,-3.0678;1.9016,-5.9128,-3.834;.0634,-.9102,.0743;-1.3345,-2.5784,.5645;-.7463,4.3341,2.4027;-2.7271,-.1384,-1.6788;1.4759,-4.0412,1.0242;.7479,-4.5433,-.1743;.9433,-3.0555,-.0093;.8172,-4.1647,2.3746;2.979,-4.159,1.0709;1.4313,-5.2534,-1.2768;-.2322,-2.2098,.2477;1.1349,-5.0587,-2.5536;-.9879,.0208,.2721;-.4017,1.4095,.3118;-1.9606,-.0885,-.8241;-.8282,2.2757,1.3057;.5219,1.8288,-.6394;-.3205,3.5672,1.3615;1.026,3.1173,-.5653;.6167,3.9939,.4303;-.8525,5.6938,2.2835;-.4317,6.4538,3.3651;-1.4214,6.2971,1.1685;-.5826,7.8327,3.3298;-1.5528,7.678,1.1416;-1.1361,8.4512,2.2173;-.2677,-4.8847,.0126;1.707,-2.5894,-.6221;-.2699,-4.1473,2.3244;1.1391,-3.3627,3.0414;1.1052,-5.111,2.8362;3.4407,-4.0374,.0902;3.2755,-5.1346,1.461;3.4014,-3.3979,1.7294;2.1875,-5.9917,-1.0349;-1.5234,-.1815,1.2047;-1.5505,1.9519,2.0458;.8507,1.1653,-1.4289;1.7554,3.4499,-1.292;1.0347,4.9914,.4739;.0024,5.9673,4.23;-1.7659,5.7045,.3299;-.2584,8.4239,4.1766;-1.9934,8.1498,.2725;-1.2465,9.5272,2.1898; 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 2653.9847507522 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 7.179e-06 Time for diagonalization 0.385 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.421 sec Total time needed 0.820 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:-.058,-3.9337,-3.0678;1.9016,-5.9128,-3.834;.0634,-.9102,.0743;-1.3345,-2.5784,.5645;-.7463,4.3341,2.4027;-2.7271,-.1384,-1.6788;1.4759,-4.0412,1.0242;.7479,-4.5433,-.1743;.9433,-3.0555,-.0093;.8172,-4.1647,2.3746;2.979,-4.159,1.0709;1.4313,-5.2534,-1.2768;-.2322,-2.2098,.2477;1.1349,-5.0587,-2.5536;-.9879,.0208,.2721;-.4017,1.4095,.3118;-1.9606,-.0885,-.8241;-.8282,2.2757,1.3057;.5219,1.8288,-.6394;-.3205,3.5672,1.3615;1.026,3.1173,-.5653;.6167,3.9939,.4303;-.8525,5.6938,2.2835;-.4317,6.4538,3.3651;-1.4214,6.2971,1.1685;-.5826,7.8327,3.3298;-1.5528,7.678,1.1416;-1.1361,8.4512,2.2173;-.2677,-4.8847,.0126;1.707,-2.5894,-.6221;-.2699,-4.1473,2.3244;1.1391,-3.3627,3.0414;1.1052,-5.111,2.8362;3.4407,-4.0374,.0902;3.2755,-5.1346,1.461;3.4014,-3.3979,1.7294;2.1875,-5.9917,-1.0349;-1.5234,-.1815,1.2047;-1.5505,1.9519,2.0458;.8507,1.1653,-1.4289;1.7554,3.4499,-1.292;1.0347,4.9914,.4739;.0024,5.9673,4.23;-1.7659,5.7045,.3299;-.2584,8.4239,4.1766;-1.9934,8.1498,.2725;-1.2465,9.5272,2.1898; 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:-.058,-3.9337,-3.0678;1.9016,-5.9128,-3.834;.0634,-.9102,.0743;-1.3345,-2.5784,.5645;-.7463,4.3341,2.4027;-2.7271,-.1384,-1.6788;1.4759,-4.0412,1.0242;.7479,-4.5433,-.1743;.9433,-3.0555,-.0093;.8172,-4.1647,2.3746;2.979,-4.159,1.0709;1.4313,-5.2534,-1.2768;-.2322,-2.2098,.2477;1.1349,-5.0587,-2.5536;-.9879,.0208,.2721;-.4017,1.4095,.3118;-1.9606,-.0885,-.8241;-.8282,2.2757,1.3057;.5219,1.8288,-.6394;-.3205,3.5672,1.3615;1.026,3.1173,-.5653;.6167,3.9939,.4303;-.8525,5.6938,2.2835;-.4317,6.4538,3.3651;-1.4214,6.2971,1.1685;-.5826,7.8327,3.3298;-1.5528,7.678,1.1416;-1.1361,8.4512,2.2173;-.2677,-4.8847,.0126;1.707,-2.5894,-.6221;-.2699,-4.1473,2.3244;1.1391,-3.3627,3.0414;1.1052,-5.111,2.8362;3.4407,-4.0374,.0902;3.2755,-5.1346,1.461;3.4014,-3.3979,1.7294;2.1875,-5.9917,-1.0349;-1.5234,-.1815,1.2047;-1.5505,1.9519,2.0458;.8507,1.1653,-1.4289;1.7554,3.4499,-1.292;1.0347,4.9914,.4739;.0024,5.9673,4.23;-1.7659,5.7045,.3299;-.2584,8.4239,4.1766;-1.9934,8.1498,.2725;-1.2465,9.5272,2.1898; 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 2756 GEPOL Volume 2962.8787 GEPOL Surface-area 1638.6270 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.0s -2050.68523421 2653.98475075 -4704.66998496 -8083.75837239 3379.08838743 -0.03219701 -4095.16594157 2044.48070736 2.00303477 108.000095890844 108.000095890844 216.000191781688 -151.864042327882 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 -2765.6759 -2765.6583 -525.2457 -524.6880 -523.4098 -392.8667 -283.6894 -282.8389 -282.8278 -281.7481 -281.5661 -281.2040 -280.5705 -280.5650 -280.3294 -280.2935 -280.2551 -280.0094 -279.9966 -279.9342 -279.8944 -279.8503 -279.8370 -279.8014 -279.7553 -279.6647 -279.3311 -279.2733 -260.9441 -260.9267 -199.7846 -199.7698 -199.5429 -199.5308 -199.5204 -199.5160 -34.1885 -33.0552 -31.5573 -28.4913 -28.3945 -27.6147 -27.2302 -26.6842 -26.0433 -25.3964 -24.2842 -24.0719 -23.7160 -23.5416 -23.1018 -22.8984 -21.9787 -21.3185 -20.5972 -20.1176 -19.7351 -19.4425 -19.0635 -18.5351 -18.0746 -17.8153 -17.5176 -17.1489 -16.9217 -16.4304 -16.2093 -16.0816 -16.0543 -15.8658 -15.8059 -15.4332 -15.1487 -14.8601 -14.7256 -14.5080 -14.3181 -14.2836 -14.0907 -14.0116 -13.8650 -13.8238 -13.6303 -13.4478 -13.2817 -13.0632 -13.0075 -12.9100 -12.8227 -12.5859 -12.4684 -12.4162 -12.1939 -12.1562 -11.9979 -11.8464 -11.7770 -11.7469 -11.6640 -11.2515 -10.9274 -10.6367 -10.3020 -9.7264 -9.5063 -9.4297 -9.2122 -8.5092 0.9832 1.3479 1.4086 1.6783 1.9350 2.0649 2.4647 2.6341 2.9574 3.2144 3.5985 3.7469 3.8846 3.9591 4.1411 4.3697 4.4707 4.4961 4.6244 4.7429 4.8936 4.9223 5.0981 5.2258 5.3034 5.4183 5.5291 5.6289 5.8315 6.0390 6.0969 6.1125 6.1780 6.3714 6.4980 6.5467 6.6712 6.7847 6.8985 7.0652 7.1665 7.3357 7.4177 7.5454 7.6188 7.7160 7.8781 7.9772 8.0098 8.0929 8.1103 8.2008 8.3133 8.4305 8.4665 8.5285 8.6238 8.7378 8.9098 8.9388 9.0089 9.1609 9.2290 9.3299 9.3628 9.5186 9.6111 9.7443 9.8967 10.0546 10.0962 10.1729 10.2248 10.2994 10.5362 10.6742 10.7384 10.8270 10.9080 10.9182 11.0146 11.1529 11.1855 11.3005 11.4588 11.5203 11.5697 11.6616 11.7105 11.7798 11.9455 12.1241 12.1980 12.2635 12.3409 12.3999 12.4910 12.5713 12.6775 12.7906 12.9043 12.9803 13.0408 13.0945 13.2409 13.3075 13.4556 13.6652 13.6951 13.7895 13.8238 13.9293 13.9757 14.0311 14.0648 14.2183 14.2466 14.3964 14.4696 14.5531 14.6797 14.7251 14.8450 14.9404 14.9923 15.0886 15.2173 15.2389 15.3250 15.4504 15.4873 15.6908 15.7072 15.7466 15.8841 15.9329 15.9941 16.0184 16.1752 16.3681 16.4287 16.4873 16.5158 16.7273 16.8613 16.9159 17.0481 17.1898 17.2855 17.3559 17.5627 17.6778 17.8388 17.9453 18.1203 18.1782 18.3609 18.5084 18.5881 18.8201 19.1039 19.1334 19.2599 19.5664 19.6075 19.6450 19.8296 19.8857 20.0147 20.1197 20.2313 20.4240 20.4978 20.5837 20.7331 20.8364 20.9993 21.1906 21.2184 21.3145 21.4245 21.4968 21.6311 21.6991 21.9020 22.1459 22.2047 22.2591 22.6105 22.6843 22.7787 23.0131 23.1677 23.3608 23.4294 23.5635 23.6751 23.7455 23.8256 24.0500 24.1911 24.3090 24.5264 24.6829 24.7320 24.8450 25.0464 25.0646 25.3183 25.4322 25.8391 25.9276 26.0736 26.3660 26.4908 26.6219 26.6918 26.9728 27.1274 27.1944 27.3649 27.4692 27.5619 27.7530 27.9089 27.9193 28.1048 28.2693 28.4989 28.5214 28.5648 28.7211 28.8724 29.0456 29.1762 29.3754 29.4459 29.5326 29.7186 29.7761 29.8154 29.9268 30.0730 30.0985 30.2438 30.5316 30.7996 30.8882 31.0272 31.0840 31.3493 31.4954 31.6041 31.6625 31.8357 31.9580 32.3372 32.4387 32.4470 32.6162 32.7024 32.7691 32.8988 32.9924 33.1610 33.3645 33.5154 33.5803 33.6369 33.7961 33.9845 34.1780 34.3206 34.3591 34.4429 34.6020 34.8669 34.9522 35.0684 35.3013 35.3565 35.5194 35.6959 35.8364 36.2394 36.3104 36.3838 36.6602 36.7179 36.7455 36.9692 37.0800 37.2857 37.4350 37.4922 37.5339 37.6845 37.8101 37.9020 37.9221 38.1522 38.2951 38.3538 38.4671 38.5742 38.6668 38.9159 39.0251 39.1209 39.2265 39.3043 39.3566 39.4669 39.7284 40.0066 40.1552 40.2569 40.3522 40.4148 40.6434 40.6707 40.9224 41.1204 41.1902 41.3906 41.6964 41.8786 41.9435 42.1355 42.2157 42.3904 42.4358 42.6789 42.8014 42.9029 42.9716 43.1307 43.2824 43.4432 43.5064 43.6213 43.6649 43.8169 44.0601 44.1529 44.1901 44.2749 44.4735 44.5091 44.6751 44.7116 44.9790 45.0695 45.2841 45.4116 45.6590 45.8887 45.9418 46.1123 46.2511 46.3651 46.6402 46.8825 46.8951 47.0004 47.3204 47.3819 47.4417 47.5400 47.7501 47.7988 47.9675 48.1638 48.3274 48.4258 48.5835 49.0036 49.2634 49.3202 49.5754 49.8551 49.9297 50.0446 50.4149 50.5893 50.6659 50.8585 50.9770 51.0142 51.1450 51.2460 51.3271 51.6666 51.9024 51.9168 52.0252 52.0867 52.2899 52.5559 52.6602 52.7890 52.9485 53.0357 53.1129 53.3028 53.7570 53.9799 54.4184 54.5320 54.8017 54.8791 55.0886 55.1485 55.4632 55.6794 55.7727 56.0009 56.0485 56.4281 56.4944 56.6775 56.8121 57.0784 57.1711 57.2780 57.5724 57.6661 57.8041 58.0316 58.1396 58.4805 58.6622 59.0399 59.1212 59.1966 59.2943 59.4647 59.6134 59.8988 59.9785 60.1229 60.2264 60.3970 60.7177 60.9864 61.1965 61.6880 61.7477 61.8856 62.1889 62.5591 62.7812 62.8645 62.9374 63.2291 63.3848 63.6545 63.7284 63.8980 63.9462 64.1582 64.4167 64.5711 64.6410 64.7545 65.0826 65.2190 65.4433 65.5624 65.9770 66.2200 66.3924 66.4851 66.6082 66.8710 67.1452 67.3342 67.4177 67.5740 67.6529 67.6861 68.1079 68.2483 68.4704 68.5145 68.8930 69.0778 69.1605 69.6196 69.7267 70.1762 70.3753 71.0613 71.3395 71.4954 71.6681 72.0382 72.2492 72.4640 72.6646 72.9259 73.3482 73.4942 73.5498 73.7342 74.1133 74.2145 74.3359 74.7518 74.8805 75.0999 75.3521 75.5535 75.7168 76.0875 76.2290 76.4172 76.4457 76.7487 76.7861 77.0740 77.1644 77.4156 77.4730 77.5638 77.7245 77.8473 77.9132 78.1191 78.2528 78.3441 78.4393 78.7933 78.8676 78.9410 79.1896 79.3352 79.4088 79.5469 79.6032 79.7909 79.8986 80.1289 80.3432 80.4404 80.5920 80.8015 80.8793 81.0533 81.4135 81.5253 81.5369 81.7261 81.8600 81.9877 82.1038 82.1231 82.4221 82.4985 82.5141 82.6031 82.7490 82.7785 83.1249 83.2364 83.2895 83.4002 83.6105 83.8031 84.0251 84.0874 84.2272 84.2599 84.5780 84.6662 84.8952 85.0551 85.2162 85.2930 85.4041 85.4337 85.5350 85.5837 85.6504 85.8334 86.0497 86.0957 86.1816 86.2300 86.3357 86.4732 86.6555 86.6948 86.8234 87.1023 87.3679 87.5303 87.7148 87.7727 88.0761 88.1108 88.3589 88.4657 88.5373 88.6241 88.8895 88.9061 89.0512 89.1228 89.2619 89.2794 89.3512 89.3926 89.6104 89.6952 89.7883 89.9965 90.0265 90.1259 90.3391 90.5886 90.7320 90.7983 90.9363 91.0147 91.1961 91.2920 91.4405 91.5917 91.8887 92.0534 92.1180 92.2089 92.4058 92.5322 92.6439 92.8607 92.9776 93.0286 93.1085 93.3690 93.4496 93.4742 93.5677 93.6790 93.7500 93.8065 94.0437 94.1420 94.2466 94.3916 94.6242 94.6981 94.8794 94.9750 95.1066 95.2648 95.3837 95.5160 95.5669 95.7381 95.9156 95.9724 96.1149 96.4052 96.4832 96.6378 96.8083 97.0355 97.1424 97.3151 97.3524 97.5653 97.6232 97.7155 97.8386 97.9510 97.9736 98.0433 98.3021 98.4152 98.6606 98.7402 98.8162 99.1475 99.2487 99.4801 99.6032 99.8185 100.0097 100.1810 100.3815 100.5003 100.5885 100.7137 101.3207 101.4675 101.5251 101.8016 101.9524 102.2033 102.4445 102.5439 102.9202 103.0658 103.3576 103.4506 103.6220 103.8983 103.9548 104.4335 104.4701 104.5700 104.7868 105.0581 105.2584 105.3641 105.4143 105.4720 105.5814 105.6760 105.8021 105.9383 106.0470 106.1700 106.2344 106.3906 106.5801 106.6462 106.7051 107.1486 107.2650 107.4951 107.5977 107.6340 107.8219 108.0277 108.2181 108.4503 108.6471 108.7496 108.9088 109.1878 109.3516 109.4346 109.5909 109.8114 110.1409 110.2883 110.4239 110.5807 110.6958 110.8933 111.0579 111.2593 111.3051 111.4762 111.6641 111.7534 111.9178 112.1449 112.3812 112.5418 112.6471 112.8763 113.0313 113.1458 113.3052 113.4362 113.6919 113.8593 113.9734 114.0150 114.4194 114.5012 114.6156 114.7352 115.1334 115.2355 115.4253 115.5218 115.6892 115.7355 115.9182 116.1922 116.4373 116.4741 116.5547 116.9169 116.9497 117.1850 117.2915 117.4706 117.5730 117.6863 117.7175 117.9816 118.0988 118.1893 118.2369 118.3257 118.5549 118.6264 118.8318 118.9845 119.1690 119.3014 119.4788 119.6241 119.8188 120.0968 120.1914 120.4383 120.5433 120.6360 120.8621 121.0011 121.1487 121.4147 121.6995 121.8348 121.9403 122.0304 122.3633 122.6630 122.6927 123.1055 123.6890 123.7728 124.0395 124.1270 124.4680 124.6896 124.9230 125.6758 125.8843 126.0461 126.2424 126.3148 126.3969 126.5743 126.9730 127.5018 127.7752 127.9287 128.0492 128.5437 128.7735 128.8801 129.1196 129.2883 129.5318 129.7562 129.8282 130.0356 130.1255 130.3956 130.5016 130.5878 130.9219 131.1854 131.3377 131.4080 131.6779 131.9432 132.2201 132.3135 132.7774 132.8395 133.2582 133.3724 133.6857 133.9945 134.2636 134.3326 134.6258 134.9753 135.3031 135.4221 135.6027 135.7052 136.0151 136.1993 136.5085 137.1066 137.5872 137.7752 138.1189 138.2758 138.4546 138.5832 138.8931 139.1649 139.4007 139.7920 139.9092 140.4910 141.0301 141.4121 141.5297 142.1149 142.3976 142.5420 142.6709 142.8489 143.7135 143.9481 144.1147 144.2207 144.2702 144.3190 144.5196 144.6669 144.8121 145.4355 145.6169 145.7071 145.9992 146.1651 146.3006 146.4937 147.2457 147.5628 147.8301 147.9836 148.1372 148.1939 148.6466 148.7398 149.1718 149.3855 149.5485 150.0758 150.1054 150.2673 150.7484 150.7514 151.2890 151.6087 152.0738 152.2246 152.3821 152.6800 153.1366 153.7557 154.1125 154.5673 154.6350 154.9060 155.4404 156.0255 156.4082 156.4363 156.7138 157.0601 157.4933 157.6385 158.1561 158.7909 159.3334 159.4550 159.5195 159.7996 160.0150 160.1814 161.0479 161.2257 161.5036 161.9930 162.7735 164.1973 164.7130 166.1177 167.3470 168.0091 169.4700 170.2673 170.9582 172.0368 172.5636 172.8485 174.0213 175.7288 177.6238 177.8267 178.7045 180.9049 182.2717 184.9551 186.3788 186.9112 187.3609 188.9763 189.5326 192.1074 192.3185 193.6104 195.4009 196.0939 198.8590 202.1929 205.1843 206.5194 206.9410 221.3495 222.1815 222.4294 223.0631 223.2638 223.8686 225.8197 226.2562 228.1271 229.4219 294.6253 294.9651 295.9177 298.2514 308.7724 313.3732 607.5188 617.8962 619.9235 625.8134 630.0368 631.3270 631.4634 632.1279 633.5858 634.3016 634.4743 635.1364 636.5646 636.6812 637.4395 640.0617 642.5959 642.9411 647.6829 650.6768 657.2880 657.9996 703.8585 708.9642 877.0272 1199.8696 1211.8355 1214.8933 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 -0.049181 -0.055225 -0.279446 -0.439999 -0.324254 -0.090483 0.130495 -0.034915 -0.133452 -0.267295 -0.280143 -0.215483 0.398051 0.072853 0.414930 0.013799 -0.232109 -0.214578 -0.210929 0.257354 -0.148705 -0.175797 0.287510 -0.248626 -0.198422 -0.121236 -0.141660 -0.183635 0.112658 0.115582 0.094412 0.100988 0.098456 0.094404 0.102157 0.100391 0.140597 0.129295 0.134914 0.148187 0.159522 0.158590 0.145512 0.159268 0.158348 0.159015 0.158286 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 17.0492 17.0552 8.2794 8.4400 8.3243 7.0905 5.8695 6.0349 6.1335 6.2673 6.2801 6.2155 5.6019 5.9271 5.5851 5.9862 6.2321 6.2146 6.2109 5.7426 6.1487 6.1758 5.7125 6.2486 6.1984 6.1212 6.1417 6.1836 0.8873 0.8844 0.9056 0.8990 0.9015 0.9056 0.8978 0.8996 0.8594 0.8707 0.8651 0.8518 0.8405 0.8414 0.8545 0.8407 0.8417 0.8410 0.8417 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 -0.0492 -0.0552 -0.2794 -0.4400 -0.3243 -0.0905 0.1305 -0.0349 -0.1335 -0.2673 -0.2801 -0.2155 0.3981 0.0729 0.4149 0.0138 -0.2321 -0.2146 -0.2109 0.2574 -0.1487 -0.1758 0.2875 -0.2486 -0.1984 -0.1212 -0.1417 -0.1836 0.1127 0.1156 0.0944 0.1010 0.0985 0.0944 0.1022 0.1004 0.1406 0.1293 0.1349 0.1482 0.1595 0.1586 0.1455 0.1593 0.1583 0.1590 0.1583 1.2832 1.2511 2.1553 2.0663 2.0811 3.1126 3.7296 3.8714 3.8388 3.8934 3.9142 3.9028 4.1629 4.1890 3.7119 3.7459 4.0167 4.0548 3.9822 3.7909 3.9268 3.9118 3.6818 4.0107 3.9195 3.8840 3.8898 3.9050 1.0247 1.0189 1.0151 0.9995 1.0014 0.9988 0.9996 1.0029 1.0079 1.0254 1.0182 1.0127 0.9914 0.9949 1.0082 0.9958 0.9890 0.9904 0.9904 1.2832 1.2511 2.1553 2.0663 2.0811 3.1126 3.7296 3.8714 3.8388 3.8934 3.9142 3.9028 4.1629 4.1890 3.7119 3.7459 4.0167 4.0548 3.9822 3.7909 3.9268 3.9118 3.6818 4.0107 3.9195 3.8840 3.8898 3.9050 1.0247 1.0189 1.0151 0.9995 1.0014 0.9988 0.9996 1.0029 1.0079 1.0254 1.0182 1.0127 0.9914 0.9949 1.0082 0.9958 0.9890 0.9904 0.9904 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.1966 1.1486 1.1435 0.8769 1.9053 0.9667 0.9238 3.0513 0.9548 0.8351 0.9524 0.9318 0.9271 0.9884 0.9955 1.0156 1.0220 0.9819 0.9935 0.9891 0.9880 0.9941 0.9890 1.8708 0.9699 0.9042 0.8950 0.9824 1.4279 1.3442 1.4153 0.9649 1.4611 0.9809 1.3631 1.4079 0.9758 0.9655 1.3857 1.3534 1.4316 0.9837 1.4202 0.9695 1.4055 0.9775 1.4122 0.9762 0.9812 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 -0.023122512 -2050.708356720529 7.17190 -4.64360 2.52830 23.58615 -22.78906 0.79709 30.22561 -28.45887 1.76675 3.18576 8.09756