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 47 48 49 50 Cl O 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 C H H H H H H H H H H H H H H H H H H H H H H 1 2 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 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 389.7033999999997 AuxInfo=1/0/N:29,28,25,27,26,14,18,19,20,21,17,7,8,24,23,13,9,12,22,16,15,10,11,1,6,4,3,5,2/E:(7,8)(9,10)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.1/rA:51nClOOO1ONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s2;s4s6s10;s10;s9;s9;s3s13;s5s15;s14s16;s12;s12;s18;s19;s1s20s21;s2;s5;s3;s23;s24;s26;s27;s7;s7;s8;s8;s10;s6;s13;s14;s17;s18;s19;s20;s21;s23;s23;s24;s24;s25;s25;s25;s28;s29;/rC:2.8038,-2.86,-1.3688;-3.4872,-.8785,-.6241;2.4348,.6061,-1.8992;-1.9725,.9305,2.0084;3.4586,.666,.4502;-2.6521,1.6348,-.0398;-1.2605,3.6087,-.5944;-2.4647,3.0529,.1661;.0156,2.8739,-.2904;-2.5507,-.7527,.4124;-2.3738,.702,.8753;-1.2149,-1.2867,-.056;.6218,2.0852,-1.2707;.5962,2.9315,.9648;1.7783,1.3683,-1.0053;2.3408,1.4159,.2827;1.7485,2.2048,1.2532;-.9815,-1.6054,-1.3892;-.185,-1.4619,.8653;.2515,-2.0959,-1.7962;1.0521,-1.9423,.4691;1.2617,-2.2544,-.8646;-4.836,-.8347,-.2098;4.1037,.6752,1.7036;1.9603,.5681,-3.227;-5.2468,-2.0638,.4662;3.3592,-.0522,2.7299;-5.5881,-3.0761,1.0161;2.7527,-.6627,3.5681;-1.168,4.6668,-.335;-1.4618,3.571,-1.6677;-2.3558,3.2334,1.2337;-3.3669,3.5775,-.1543;-2.8619,-1.3221,1.2982;-2.9434,1.3297,-.9571;.1741,2.0472,-2.2559;.1557,3.5415,1.7442;2.163,2.272,2.2501;-1.7568,-1.4881,-2.1334;-.3414,-1.2312,1.9115;.4152,-2.3485,-2.8355;1.8392,-2.0755,1.1985;-5.0408,.0246,.4402;-5.4348,-.6979,-1.1129;5.0675,.1885,1.5439;4.3149,1.6957,2.0428;.937,.1899,-3.2945;2.0029,1.5522,-3.7037;2.6152,-.1098,-3.7708;-5.8867,-3.9798,1.4995;2.2156,-1.2027,4.3158; 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 1665 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 216 Dim 1218 ENuc 3027.4683204058 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 4.835e-06 Time for diagonalization 0.533 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.257 sec Total time needed 0.797 sec 17 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 389.7033999999997 AuxInfo=1/0/N:29,28,25,27,26,14,18,19,20,21,17,7,8,24,23,13,9,12,22,16,15,10,11,1,6,4,3,5,2/E:(7,8)(9,10)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.1/rA:51nClOOO1ONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s2;s4s6s10;s10;s9;s9;s3s13;s5s15;s14s16;s12;s12;s18;s19;s1s20s21;s2;s5;s3;s23;s24;s26;s27;s7;s7;s8;s8;s10;s6;s13;s14;s17;s18;s19;s20;s21;s23;s23;s24;s24;s25;s25;s25;s28;s29;/rC:2.8038,-2.86,-1.3688;-3.4872,-.8785,-.6241;2.4348,.6061,-1.8992;-1.9725,.9305,2.0084;3.4586,.666,.4502;-2.6521,1.6348,-.0398;-1.2605,3.6087,-.5944;-2.4647,3.0529,.1661;.0156,2.8739,-.2904;-2.5507,-.7527,.4124;-2.3738,.702,.8753;-1.2149,-1.2867,-.056;.6218,2.0852,-1.2707;.5962,2.9315,.9648;1.7783,1.3683,-1.0053;2.3408,1.4159,.2827;1.7485,2.2048,1.2532;-.9815,-1.6054,-1.3892;-.185,-1.4619,.8653;.2515,-2.0959,-1.7962;1.0521,-1.9423,.4691;1.2617,-2.2544,-.8646;-4.836,-.8347,-.2098;4.1037,.6752,1.7036;1.9603,.5681,-3.227;-5.2468,-2.0638,.4662;3.3592,-.0522,2.7299;-5.5881,-3.0761,1.0161;2.7527,-.6627,3.5681;-1.168,4.6668,-.335;-1.4618,3.571,-1.6677;-2.3558,3.2334,1.2337;-3.3669,3.5775,-.1543;-2.8619,-1.3221,1.2982;-2.9434,1.3297,-.9571;.1741,2.0472,-2.2559;.1557,3.5415,1.7442;2.163,2.272,2.2501;-1.7568,-1.4881,-2.1334;-.3414,-1.2312,1.9115;.4152,-2.3485,-2.8355;1.8392,-2.0754,1.1985;-5.0408,.0246,.4402;-5.4348,-.6979,-1.1129;5.0675,.1885,1.5439;4.3149,1.6957,2.0428;.937,.1899,-3.2945;2.0029,1.5522,-3.7037;2.6152,-.1098,-3.7708;-5.8867,-3.9798,1.4995;2.2156,-1.2027,4.3158; 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" 389.7033999999997 AuxInfo=1/0/N:29,28,25,27,26,14,18,19,20,21,17,7,8,24,23,13,9,12,22,16,15,10,11,1,6,4,3,5,2/E:(7,8)(9,10)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.1/rA:51nClOOO1ONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s2;s4s6s10;s10;s9;s9;s3s13;s5s15;s14s16;s12;s12;s18;s19;s1s20s21;s2;s5;s3;s23;s24;s26;s27;s7;s7;s8;s8;s10;s6;s13;s14;s17;s18;s19;s20;s21;s23;s23;s24;s24;s25;s25;s25;s28;s29;/rC:2.8038,-2.86,-1.3688;-3.4872,-.8785,-.6241;2.4348,.6061,-1.8992;-1.9725,.9305,2.0084;3.4586,.666,.4502;-2.6521,1.6348,-.0398;-1.2605,3.6087,-.5944;-2.4647,3.0529,.1661;.0156,2.8739,-.2904;-2.5507,-.7527,.4124;-2.3738,.702,.8753;-1.2149,-1.2867,-.056;.6218,2.0852,-1.2707;.5962,2.9315,.9648;1.7783,1.3683,-1.0053;2.3408,1.4159,.2827;1.7485,2.2048,1.2532;-.9815,-1.6054,-1.3892;-.185,-1.4619,.8653;.2515,-2.0959,-1.7962;1.0521,-1.9423,.4691;1.2617,-2.2544,-.8646;-4.836,-.8347,-.2098;4.1037,.6752,1.7036;1.9603,.5681,-3.227;-5.2468,-2.0638,.4662;3.3592,-.0522,2.7299;-5.5881,-3.0761,1.0161;2.7527,-.6627,3.5681;-1.168,4.6668,-.335;-1.4618,3.571,-1.6677;-2.3558,3.2334,1.2337;-3.3669,3.5775,-.1543;-2.8619,-1.3221,1.2982;-2.9434,1.3297,-.9571;.1741,2.0472,-2.2559;.1557,3.5415,1.7442;2.163,2.272,2.2501;-1.7568,-1.4881,-2.1334;-.3414,-1.2312,1.9115;.4152,-2.3485,-2.8355;1.8392,-2.0755,1.1985;-5.0408,.0246,.4402;-5.4348,-.6979,-1.1129;5.0675,.1885,1.5439;4.3149,1.6957,2.0428;.937,.1899,-3.2945;2.0029,1.5522,-3.7037;2.6152,-.1098,-3.7708;-5.8867,-3.9798,1.4995;2.2156,-1.2027,4.3158; 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 3002 GEPOL Volume 2906.3462 GEPOL Surface-area 1602.9468 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.9s -1705.52740169 3027.46832041 -4732.99572210 -8355.64249455 3622.64677245 -0.05081687 -3404.94586967 1699.41846797 2.00359472 107.999823183570 107.999823183570 215.999646367141 -141.295180023658 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 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.1770 -524.3959 -524.1962 -524.1558 -522.5673 -393.1726 -282.5689 -281.7536 -281.7267 -281.5812 -281.3806 -281.3035 -281.2832 -280.7024 -280.4576 -280.2642 -279.9999 -279.9835 -279.9489 -279.9208 -279.9039 -279.8894 -279.7591 -279.7568 -279.7330 -279.6370 -279.5617 -279.5387 -279.4257 -260.4489 -199.2811 -199.0497 -199.0434 -32.8138 -32.4198 -32.1891 -31.6034 -28.5458 -27.6120 -26.6103 -26.2627 -25.0027 -24.8173 -24.3282 -23.9423 -23.7915 -23.6101 -23.2149 -22.5007 -22.3019 -21.9295 -21.4404 -20.4621 -19.8609 -19.4708 -19.1952 -18.8668 -18.7103 -18.0040 -17.9244 -17.3238 -17.2508 -16.9878 -16.9512 -16.7183 -16.4786 -16.2331 -15.9446 -15.7332 -15.6095 -15.4767 -15.3729 -15.2119 -15.1813 -15.1011 -14.8013 -14.5672 -14.2990 -14.2021 -14.0815 -13.8222 -13.7181 -13.6296 -13.4078 -13.2174 -12.9283 -12.6000 -12.5031 -12.2387 -12.1165 -12.0950 -11.8343 -11.7788 -11.6620 -11.4222 -11.3109 -11.1709 -11.1033 -10.5765 -10.5175 -10.2489 -10.2151 -9.7857 -9.6905 -9.4883 -8.9795 -8.7805 -7.9065 1.3195 1.4923 1.9466 2.0877 2.4213 2.5150 2.8157 3.0672 3.1630 3.1796 3.3606 3.5996 3.7298 3.8542 4.1339 4.2126 4.3463 4.4626 4.5993 4.7050 4.8403 4.9702 5.0520 5.1815 5.2494 5.2915 5.4995 5.6458 5.6806 5.7663 5.8014 5.9678 5.9826 6.1283 6.2469 6.4010 6.5242 6.5987 6.7314 6.7666 7.0021 7.1328 7.1945 7.2815 7.3158 7.4604 7.5605 7.6497 7.7937 7.8443 8.0557 8.1697 8.2840 8.3526 8.5342 8.6747 8.6835 8.7265 8.8605 8.8910 9.0929 9.1114 9.3012 9.4487 9.5474 9.6054 9.6711 9.7609 9.8558 9.8836 10.0508 10.2554 10.3233 10.4435 10.4573 10.5783 10.6123 10.7241 10.8222 10.9261 11.0899 11.2117 11.2569 11.4093 11.6160 11.6411 11.6926 11.8228 11.8543 11.9729 12.1936 12.2951 12.3154 12.3613 12.4732 12.5518 12.6416 12.7841 12.7901 12.9089 12.9880 13.0360 13.0850 13.1556 13.2175 13.2948 13.2972 13.5572 13.6023 13.6289 13.7318 13.8302 13.9051 14.0066 14.0893 14.1506 14.1832 14.2548 14.3219 14.5339 14.5823 14.6466 14.6969 14.8558 14.9221 14.9573 15.0306 15.2137 15.3625 15.4274 15.4468 15.6157 15.7304 15.7518 15.9858 16.0189 16.0959 16.1879 16.2465 16.2973 16.4496 16.5702 16.7235 16.7934 16.9570 17.1267 17.2235 17.4554 17.4839 17.5837 17.8146 17.8897 18.0166 18.0904 18.2162 18.2581 18.2831 18.4358 18.6292 18.7131 18.8668 18.9594 19.0079 19.1455 19.2830 19.6355 19.6801 19.7943 19.9152 20.0683 20.1830 20.3119 20.4126 20.5752 20.6587 20.7683 20.8666 21.0101 21.0849 21.2391 21.4031 21.5533 21.6309 21.7991 21.8726 21.9837 22.1225 22.3998 22.4336 22.4637 22.5748 22.7528 23.0671 23.0854 23.2047 23.3239 23.3818 23.5210 23.8072 23.8274 23.8826 23.9917 24.0973 24.2088 24.4749 24.6305 24.6946 24.8136 24.9270 25.0178 25.1671 25.2001 25.2772 25.4362 25.5128 25.7379 25.9115 25.9401 26.2398 26.2848 26.4515 26.4996 26.6587 26.7234 26.9478 27.0075 27.1539 27.3537 27.3541 27.5410 27.6361 27.7084 28.0303 28.0895 28.2698 28.3219 28.5252 28.5974 28.8376 29.0146 29.0553 29.1148 29.2350 29.4031 29.4302 29.7096 29.7619 29.9426 30.2202 30.3109 30.4635 30.5106 30.6139 30.6957 30.9203 31.0746 31.1734 31.2313 31.4975 31.6163 31.6500 31.7939 31.9245 32.0463 32.0829 32.3016 32.4183 32.5589 32.7434 32.7965 32.9649 33.0252 33.1658 33.2982 33.3996 33.4880 33.6019 33.7462 33.8427 33.9208 34.0783 34.1949 34.4316 34.5033 34.6197 34.6779 34.8824 35.0376 35.0682 35.2658 35.3900 35.5405 35.6158 35.7348 35.9633 36.0813 36.2277 36.4566 36.6591 36.8057 36.8733 37.0075 37.0656 37.3409 37.4151 37.6234 37.7035 37.9530 38.1159 38.1804 38.2379 38.4217 38.4448 38.6135 38.6579 38.8619 38.9616 39.0532 39.3088 39.3638 39.5467 39.7034 39.8645 39.9417 40.0807 40.1697 40.2127 40.3271 40.3829 40.6080 40.6562 40.7175 40.9351 40.9912 41.0748 41.1904 41.2788 41.5126 41.6304 41.6996 41.7833 41.9713 42.1265 42.2788 42.4401 42.5822 42.6690 42.8287 42.9642 43.0383 43.0725 43.4606 43.5992 43.6529 43.7384 43.7837 43.9089 44.0441 44.0987 44.2747 44.3421 44.5516 44.6913 44.7794 44.9501 45.0690 45.1933 45.4085 45.5414 45.6466 45.8347 46.0702 46.3198 46.4636 46.6196 46.7750 46.9710 47.0507 47.2833 47.3812 47.6247 47.6649 47.7242 47.8207 48.0622 48.1309 48.3182 48.5500 48.6918 48.9187 48.9451 49.1120 49.2987 49.5812 49.6687 49.9084 50.1034 50.2314 50.3856 50.5150 50.7277 50.9530 51.0710 51.0899 51.4645 51.6599 51.8171 51.9760 52.2334 52.3846 52.4185 52.5423 52.7339 52.8974 53.0298 53.1652 53.3244 53.5932 53.8395 53.9476 54.2038 54.4217 54.5334 54.6690 54.8694 55.0894 55.2671 55.4341 55.6409 55.6836 55.8400 56.0400 56.3187 56.4492 56.7781 56.9028 56.9493 57.4011 57.5298 57.8995 58.1295 58.4716 58.7294 58.8394 59.1199 59.1580 59.2633 59.5857 59.7648 59.9016 60.0043 60.1806 60.2425 60.3723 60.4622 60.7392 60.9237 61.3102 61.5162 61.7819 61.8925 62.0775 62.1293 62.3458 62.6469 63.0336 63.2386 63.3905 63.4814 63.7157 63.8305 63.9352 64.1269 64.2733 64.4305 64.7095 64.9190 65.0308 65.1596 65.4119 65.4508 65.6621 65.8397 66.1210 66.4596 66.6033 66.7618 66.8599 67.1226 67.2696 67.3869 67.5900 68.1267 68.2209 68.3035 68.5101 68.8433 69.1368 69.1955 69.5153 69.9702 70.2658 70.3557 70.5225 70.6718 71.0424 71.1745 71.3138 71.6958 71.9063 72.0675 72.3510 72.5194 72.6627 72.8943 72.9327 73.1391 73.4396 73.5413 73.8126 73.8956 74.1320 74.2994 74.3282 74.4812 74.6874 75.0227 75.1691 75.1803 75.4343 75.7311 75.8943 76.0135 76.1551 76.2639 76.4676 76.6203 76.6923 76.8963 76.9889 77.0839 77.3861 77.5823 77.7910 77.8912 78.0405 78.1476 78.3472 78.5371 78.6945 78.8896 78.9561 79.0510 79.2930 79.4354 79.5547 79.6814 79.7926 79.9070 79.9794 80.0738 80.2684 80.3756 80.5821 80.6193 80.6780 80.8594 80.9277 81.0885 81.3087 81.3544 81.4789 81.6012 81.6548 81.7184 81.8904 81.9712 82.0905 82.2087 82.2598 82.3552 82.5838 82.6983 82.8214 82.8824 82.9464 83.1500 83.1806 83.3066 83.3718 83.4671 83.6928 83.7718 83.8481 84.0075 84.0853 84.1548 84.3173 84.3597 84.4105 84.4821 84.5802 84.7335 84.8554 84.9149 85.1129 85.1861 85.2864 85.5137 85.6677 85.7016 85.7901 85.9848 86.0487 86.1711 86.3757 86.6287 86.7637 86.8165 86.8964 86.9799 87.0986 87.1390 87.2238 87.3731 87.4623 87.6747 87.8028 87.8935 88.0174 88.1000 88.2233 88.3615 88.4080 88.4878 88.6573 88.7571 88.9391 88.9674 89.1140 89.1656 89.3175 89.4204 89.6197 89.8300 89.9095 89.9543 90.2344 90.3243 90.3988 90.5023 90.7125 90.8411 91.0411 91.1564 91.2135 91.3466 91.5921 91.6214 91.7959 91.9360 92.0591 92.2834 92.4273 92.5508 92.6797 92.7666 92.9137 92.9604 93.1746 93.2866 93.3846 93.4586 93.5633 93.7007 93.8109 93.9038 93.9554 93.9959 94.1773 94.2772 94.5008 94.5438 94.7081 94.8177 94.9283 95.0940 95.2950 95.4419 95.4518 95.5918 95.9082 96.0929 96.2066 96.2463 96.3426 96.6734 96.7345 96.9055 97.1264 97.2041 97.2716 97.3862 97.4486 97.5720 97.8022 98.0202 98.0404 98.2409 98.3657 98.4943 98.5696 98.8025 98.8925 99.1434 99.2953 99.5323 99.5733 99.6510 99.7864 99.9553 100.0143 100.2105 100.4581 100.5632 100.6321 100.8038 100.9699 101.0876 101.1968 101.3587 101.4738 101.5906 101.7137 101.8355 101.9260 102.1873 102.3366 102.4785 102.5071 102.7641 102.9658 103.0182 103.2899 103.4483 103.5124 103.6522 103.9128 103.9497 104.0968 104.3144 104.5446 104.8368 104.9481 105.0227 105.0964 105.3151 105.4547 105.6116 105.8657 105.9838 106.2390 106.4153 106.4752 106.6613 106.8546 107.0011 107.2365 107.3639 107.4479 107.6348 107.7730 108.0248 108.0767 108.2620 108.3215 108.4208 108.6671 108.7344 108.9058 109.1119 109.2885 109.3988 109.8281 109.9434 110.0534 110.3142 110.5569 110.7225 110.8374 110.9309 111.2367 111.3547 111.3842 111.7222 111.8619 112.0437 112.0824 112.3350 112.4094 112.6163 112.6994 112.9828 113.1100 113.2890 113.6045 113.6164 113.6715 113.8872 114.0289 114.0551 114.2095 114.5283 114.6814 114.8345 114.9649 115.0764 115.1592 115.4650 115.4962 115.5972 115.8198 115.9201 116.2661 116.4782 116.6243 116.8162 117.0781 117.2371 117.2953 117.4282 117.6265 117.6823 117.7476 117.9703 118.1081 118.2520 118.3440 118.4390 118.5806 118.5934 118.7352 118.8992 119.0193 119.1255 119.1910 119.4326 119.5675 119.6787 119.7268 119.9221 120.0698 120.2741 120.3081 120.4224 120.5903 120.7433 120.7865 121.1943 121.2263 121.4483 121.6369 121.9217 122.1679 122.2735 122.3937 122.5977 122.9309 123.0515 123.2454 123.5955 123.8128 124.0657 124.1429 124.5817 124.8106 125.1792 125.3195 125.6319 126.1072 126.6840 126.7415 126.9798 127.0117 127.1682 127.3196 127.6563 127.8115 128.0538 128.1455 128.2074 128.4709 128.6675 129.2395 129.6075 129.8675 130.2195 130.2828 130.6249 130.7608 131.0851 131.1930 131.5908 131.8175 131.8505 131.8808 132.0545 132.2396 132.4655 132.5557 133.0260 133.3802 133.5969 133.6860 133.8586 134.1591 134.4226 134.9423 135.0764 135.2561 135.4512 135.7321 136.0247 136.5106 136.7894 136.9514 137.0104 137.2806 137.5214 137.9784 138.1475 138.3373 138.5033 138.6609 138.7691 139.0946 139.1596 139.3843 139.6849 139.7673 139.9850 140.2212 140.4275 140.9019 140.9443 141.0778 141.1238 141.3688 141.5408 141.5875 141.8042 142.3478 142.7226 142.8701 143.1246 143.5151 143.6981 143.9860 144.1498 144.2368 144.5528 144.7387 144.9202 145.2054 145.5728 145.7506 146.2676 146.6218 146.7669 146.9934 147.1679 147.1972 147.3227 147.7972 148.0329 148.3802 148.5864 148.7238 148.9988 149.1082 149.3556 149.6320 149.8431 150.1829 150.5825 150.7394 150.9695 151.1569 151.3897 151.4889 151.9038 152.0449 152.1087 152.3244 152.5047 152.8605 153.1731 153.6629 154.1449 154.2417 154.8833 155.1231 155.5287 155.7939 156.0906 156.1242 156.4891 156.6779 156.9905 157.3456 157.4036 157.7029 158.1130 158.2473 158.5366 159.1113 159.6190 160.1707 160.4425 160.5118 160.6635 161.4205 161.7951 162.2036 162.7210 162.8986 163.7398 164.2517 165.0897 165.3945 166.5465 167.1508 167.5415 168.5031 168.6979 168.9443 169.5542 170.0446 171.5361 172.0825 172.7178 174.3589 175.0469 176.2361 176.7034 177.2729 178.5576 178.5654 180.6179 181.3443 181.6357 182.4896 184.1478 186.1349 187.2250 188.2580 188.9602 190.0062 190.2749 190.7692 191.0566 192.4113 193.0656 194.1539 196.1382 196.6105 199.2230 202.9404 203.0422 203.1958 206.0968 207.3116 210.5807 222.1388 223.4139 224.9590 227.7524 230.1594 296.2420 298.1129 313.6039 619.4319 622.7505 627.7954 631.7947 632.8445 634.4102 634.5822 635.0740 635.4659 636.1524 636.2953 637.6926 638.1983 640.9189 643.1632 644.3190 644.4720 645.6711 647.7441 648.2020 648.6310 656.3344 656.8708 715.0446 902.7312 1201.3940 1210.0008 1213.2910 1216.8077 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 47 48 49 50 Cl O 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 C H H H H H H H H H H H H H H H H H H H H H H -0.099607 -0.362136 -0.317254 -0.512124 -0.312337 -0.169712 -0.093325 -0.055886 0.067545 0.255539 0.241702 0.104313 -0.259001 -0.334867 0.205681 0.209777 -0.105096 -0.211492 -0.244948 -0.198394 -0.154578 0.133413 0.016421 0.022920 -0.146666 -0.443776 -0.415614 0.061077 0.017685 0.095469 0.087915 0.100918 0.107115 0.121057 0.176238 0.121241 0.135922 0.134565 0.140934 0.133792 0.147027 0.147217 0.129664 0.126026 0.132568 0.142659 0.103056 0.128996 0.123474 0.282751 0.282135 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 Cl O 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 C H H H H H H H H H H H H H H H H H H H H H H 17.0996 8.3621 8.3173 8.5121 8.3123 7.1697 6.0933 6.0559 5.9325 5.7445 5.7583 5.8957 6.2590 6.3349 5.7943 5.7902 6.1051 6.2115 6.2449 6.1984 6.1546 5.8666 5.9836 5.9771 6.1467 6.4438 6.4156 5.9389 5.9823 0.9045 0.9121 0.8991 0.8929 0.8789 0.8238 0.8788 0.8641 0.8654 0.8591 0.8662 0.8530 0.8528 0.8703 0.8740 0.8674 0.8573 0.8969 0.8710 0.8765 0.7172 0.7179 17.0000 8.0000 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 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 1.0000 1.0000 1.0000 -0.0996 -0.3621 -0.3173 -0.5121 -0.3123 -0.1697 -0.0933 -0.0559 0.0675 0.2555 0.2417 0.1043 -0.2590 -0.3349 0.2057 0.2098 -0.1051 -0.2115 -0.2449 -0.1984 -0.1546 0.1334 0.0164 0.0229 -0.1467 -0.4438 -0.4156 0.0611 0.0177 0.0955 0.0879 0.1009 0.1071 0.1211 0.1762 0.1212 0.1359 0.1346 0.1409 0.1338 0.1470 0.1472 0.1297 0.1260 0.1326 0.1427 0.1031 0.1290 0.1235 0.2828 0.2821 1.2084 1.9599 2.0544 2.0014 2.0557 3.1928 3.8222 3.8504 3.6144 3.7129 4.1886 3.5156 3.9166 4.0088 3.8938 3.8519 3.8014 3.9549 4.0217 3.9326 3.9091 3.8026 3.9586 3.9353 3.8712 3.7728 3.6499 3.5996 3.6670 1.0110 1.0109 1.0239 1.0061 1.0126 1.0214 1.0203 1.0054 1.0053 1.0254 1.0350 1.0020 1.0056 0.9880 0.9855 0.9876 0.9838 0.9813 0.9918 0.9964 0.9476 0.9496 1.2084 1.9599 2.0544 2.0014 2.0557 3.1928 3.8222 3.8504 3.6144 3.7129 4.1886 3.5156 3.9166 4.0088 3.8938 3.8519 3.8014 3.9549 4.0217 3.9326 3.9091 3.8026 3.9586 3.9353 3.8712 3.7728 3.6499 3.5996 3.6670 1.0110 1.0109 1.0239 1.0061 1.0126 1.0214 1.0203 1.0054 1.0053 1.0254 1.0350 1.0020 1.0056 0.9880 0.9855 0.9876 0.9838 0.9813 0.9918 0.9964 0.9476 0.9496 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0018 0.9321 0.9488 1.0874 0.9083 1.8760 1.0621 0.9719 0.8764 1.3070 0.9510 0.9283 0.9050 0.9969 1.0195 1.0064 0.9899 1.3300 1.3926 0.8920 0.9134 1.0037 1.3180 1.3647 1.4193 0.9778 1.3992 1.0074 1.3233 1.3604 0.9814 1.4252 0.9931 1.4339 0.9845 1.3408 1.0019 1.3653 0.9857 1.0879 1.0177 0.9600 1.0014 0.9575 1.0427 0.9736 0.9802 0.9841 2.7062 2.7257 0.9463 0.9580 0 21 1 9 1 22 2 14 2 24 3 10 4 15 4 23 5 7 5 10 5 34 6 7 6 8 6 29 6 30 7 31 7 32 8 12 8 13 9 10 9 11 9 33 11 17 11 18 12 14 12 35 13 16 13 36 14 15 15 16 16 37 17 19 17 38 18 20 18 39 19 21 19 40 20 21 20 41 22 25 22 42 22 43 23 26 23 44 23 45 24 46 24 47 24 48 25 27 26 28 27 49 28 50 -0.034309193 -1705.561710886147 -13.82771 11.98070 -1.84701 16.61045 -15.39769 1.21276 -0.54825 -0.74554 -1.29378 2.56049 6.50825