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:-3.0363,-5.806,-2.1669;-1.1588,-.3427,1.2203;1.8105,2.6098,2.8747;-.5944,.4141,-2.1741;3.6722,2.2707,1.1336;-1.9153,1.3892,-.608;-1.4895,3.8164,-.583;-2.1464,2.6341,-1.3064;-.0822,3.4985,-.1601;-.714,-.6668,-.0711;-1.0734,.4507,-1.0493;-1.2931,-1.9686,-.5744;.1971,3.2505,1.1852;.9356,3.351,-1.0872;1.4609,2.8591,1.5988;2.475,2.6845,.6429;2.2053,2.9421,-.6895;-.5354,-2.8038,-1.3848;-2.6006,-2.3293,-.2667;-1.0649,-3.9844,-1.8837;-3.1418,-3.5094,-.7517;-2.3668,-4.3275,-1.5592;-.5848,-1.1173,2.2512;4.596,1.6825,.2427;.8069,2.6596,3.8653;.8421,-.8501,2.4213;4.089,.437,-.3269;2.0128,-.6132,2.5529;3.6492,-.5922,-.7616;-2.0838,4.0821,.2943;-1.5173,4.6802,-1.2517;-3.2195,2.8093,-1.4017;-1.7487,2.5373,-2.3141;.3836,-.7278,-.0998;-2.2008,1.3449,.359;-.6003,3.3637,1.909;.7497,3.5349,-2.1383;2.9714,2.8239,-1.4445;.4863,-2.5404,-1.628;-3.2137,-1.6947,.3607;-.464,-4.6283,-2.5114;-4.158,-3.7836,-.5027;-1.1196,-.861,3.1674;-.7373,-2.1899,2.0836;4.8967,2.3713,-.5533;5.4895,1.4803,.835;.3942,3.6659,3.9812;-.012,1.9641,3.6597;1.2814,2.3706,4.8009;3.053,-.418,2.6866;3.2627,-1.5054,-1.1551; 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 2927.5723820332 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 5.313e-06 Time for diagonalization 0.520 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.249 sec Total time needed 0.776 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:-3.0363,-5.806,-2.1669;-1.1588,-.3427,1.2203;1.8105,2.6098,2.8747;-.5944,.4141,-2.1741;3.6722,2.2707,1.1336;-1.9153,1.3892,-.608;-1.4895,3.8164,-.583;-2.1464,2.6341,-1.3064;-.0822,3.4985,-.1601;-.714,-.6668,-.0711;-1.0734,.4507,-1.0493;-1.2931,-1.9686,-.5744;.1971,3.2505,1.1852;.9356,3.351,-1.0872;1.4609,2.8591,1.5988;2.475,2.6845,.6429;2.2053,2.9421,-.6895;-.5354,-2.8038,-1.3848;-2.6006,-2.3293,-.2667;-1.0649,-3.9844,-1.8837;-3.1418,-3.5094,-.7517;-2.3668,-4.3275,-1.5592;-.5848,-1.1173,2.2512;4.596,1.6825,.2427;.8069,2.6596,3.8653;.8421,-.8501,2.4213;4.089,.437,-.3269;2.0128,-.6132,2.5529;3.6492,-.5922,-.7616;-2.0838,4.0821,.2943;-1.5173,4.6802,-1.2517;-3.2195,2.8093,-1.4017;-1.7487,2.5373,-2.3141;.3836,-.7278,-.0998;-2.2008,1.3449,.359;-.6003,3.3637,1.909;.7497,3.5349,-2.1383;2.9714,2.8239,-1.4445;.4863,-2.5404,-1.628;-3.2137,-1.6947,.3607;-.464,-4.6283,-2.5114;-4.158,-3.7836,-.5027;-1.1196,-.861,3.1674;-.7373,-2.1899,2.0836;4.8967,2.3713,-.5533;5.4895,1.4803,.835;.3942,3.6659,3.9812;-.012,1.9641,3.6597;1.2814,2.3706,4.8009;3.053,-.418,2.6866;3.2627,-1.5054,-1.1551; 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:-3.0363,-5.806,-2.1669;-1.1588,-.3427,1.2203;1.8105,2.6098,2.8747;-.5944,.4141,-2.1741;3.6722,2.2707,1.1336;-1.9153,1.3892,-.608;-1.4895,3.8164,-.583;-2.1464,2.6341,-1.3064;-.0822,3.4985,-.1601;-.714,-.6668,-.0711;-1.0734,.4507,-1.0493;-1.2931,-1.9686,-.5744;.1971,3.2505,1.1852;.9356,3.351,-1.0872;1.4609,2.8591,1.5988;2.475,2.6845,.6429;2.2053,2.9421,-.6895;-.5354,-2.8038,-1.3848;-2.6006,-2.3293,-.2667;-1.0649,-3.9844,-1.8837;-3.1418,-3.5094,-.7517;-2.3668,-4.3275,-1.5592;-.5848,-1.1173,2.2512;4.596,1.6825,.2427;.8069,2.6596,3.8653;.8421,-.8501,2.4213;4.089,.437,-.3269;2.0128,-.6132,2.5529;3.6492,-.5922,-.7616;-2.0838,4.0821,.2943;-1.5173,4.6802,-1.2517;-3.2195,2.8093,-1.4017;-1.7487,2.5373,-2.3141;.3836,-.7278,-.0998;-2.2008,1.3449,.359;-.6003,3.3637,1.909;.7497,3.5349,-2.1383;2.9714,2.8239,-1.4445;.4863,-2.5404,-1.628;-3.2137,-1.6947,.3607;-.464,-4.6283,-2.5114;-4.158,-3.7836,-.5027;-1.1196,-.861,3.1674;-.7373,-2.1899,2.0836;4.8967,2.3713,-.5533;5.4895,1.4803,.835;.3942,3.6659,3.9812;-.012,1.9641,3.6597;1.2814,2.3706,4.8009;3.053,-.418,2.6866;3.2627,-1.5054,-1.1551; 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 2980 GEPOL Volume 2897.3049 GEPOL Surface-area 1637.6921 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.9s -1705.52748377 2927.57238203 -4633.09986580 -8154.89680445 3521.79693864 -0.05001499 -3404.98339058 1699.45590681 2.00357266 107.999867643972 107.999867643972 215.999735287944 -141.300093085663 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 -2765.2719 -524.3707 -524.2296 -524.1312 -522.5216 -393.1287 -282.6010 -281.7503 -281.6837 -281.5425 -281.5039 -281.3263 -281.2719 -280.7371 -280.4405 -280.2036 -280.0433 -280.0335 -279.9863 -279.9851 -279.9726 -279.9183 -279.7878 -279.7408 -279.7069 -279.6679 -279.5738 -279.5513 -279.4516 -260.5449 -199.3772 -199.1461 -199.1382 -32.8071 -32.3880 -32.2002 -31.6095 -28.5528 -27.7006 -26.6296 -26.3002 -25.0156 -24.7838 -24.3008 -23.9525 -23.8649 -23.6412 -23.2328 -22.6615 -22.2950 -21.8738 -21.3423 -20.4770 -19.9734 -19.5043 -19.2448 -18.8752 -18.7073 -18.0030 -17.7559 -17.5187 -17.2023 -17.0411 -16.8755 -16.7261 -16.5322 -16.2433 -15.9891 -15.6986 -15.6129 -15.5406 -15.4031 -15.2002 -15.1733 -14.9422 -14.8238 -14.6119 -14.4179 -14.3308 -14.1222 -13.9047 -13.7173 -13.6503 -13.4591 -13.2193 -12.9218 -12.7693 -12.4836 -12.4409 -12.1740 -12.0581 -11.8725 -11.7922 -11.5545 -11.4742 -11.2719 -11.2111 -10.7612 -10.7054 -10.3536 -10.2599 -10.0708 -9.9469 -9.7220 -9.5742 -9.0009 -8.9401 -7.9833 1.2599 1.3781 1.8647 2.0504 2.3271 2.6083 2.8370 3.0607 3.1025 3.1678 3.3399 3.4759 3.7466 3.9757 4.1263 4.1625 4.1980 4.4402 4.6787 4.7166 4.8778 4.9965 5.0606 5.1074 5.2799 5.3957 5.5705 5.6532 5.7247 5.8365 5.9743 6.0598 6.1402 6.1805 6.2472 6.3780 6.5222 6.6463 6.7925 6.9293 7.0380 7.1380 7.2485 7.3626 7.5012 7.5519 7.6544 7.6986 7.8255 7.9423 7.9932 8.1041 8.1973 8.2556 8.3807 8.5567 8.6333 8.7342 8.8520 8.9074 9.0164 9.1347 9.1677 9.2121 9.4551 9.5014 9.6633 9.7125 9.8944 9.9145 10.0415 10.1236 10.2843 10.4325 10.5489 10.6666 10.7497 10.8036 10.8695 11.0117 11.0650 11.1889 11.3007 11.4653 11.5542 11.5973 11.6430 11.7428 11.8963 11.9429 12.0466 12.1390 12.1459 12.2249 12.2585 12.3519 12.5177 12.5929 12.7210 12.7647 12.8510 12.9156 12.9844 13.1230 13.1623 13.2384 13.2979 13.3953 13.4537 13.6323 13.6579 13.7666 13.8495 13.9122 13.9183 14.0698 14.1689 14.2315 14.2763 14.3804 14.5008 14.6031 14.7427 14.8391 14.9168 14.9744 15.0622 15.1256 15.2342 15.2783 15.4687 15.6227 15.6768 15.7813 15.7923 15.9857 16.0812 16.1282 16.2626 16.3897 16.4694 16.6084 16.7254 16.8059 17.0613 17.0915 17.1727 17.3274 17.4562 17.4807 17.6895 17.7641 17.7885 17.9150 18.0456 18.1392 18.3122 18.4079 18.4601 18.5608 18.6442 18.8722 18.9008 19.0658 19.1395 19.2882 19.5581 19.6374 19.7071 20.0047 20.0367 20.1876 20.3540 20.5173 20.5677 20.6993 20.7425 20.8921 20.9365 20.9986 21.2407 21.3765 21.4996 21.6763 21.7609 21.9811 22.0158 22.0547 22.2265 22.3977 22.4747 22.5525 22.7073 22.7802 22.9196 22.9408 23.1511 23.2044 23.3362 23.4811 23.5538 23.6414 23.8101 24.0376 24.1165 24.2485 24.4834 24.5914 24.8400 24.9737 25.0788 25.1472 25.3952 25.4144 25.6771 25.7875 25.8504 25.9065 26.0794 26.2157 26.2629 26.3738 26.5699 26.6223 26.7832 26.8779 26.9777 27.1053 27.2011 27.2244 27.4886 27.6092 27.8572 28.0103 28.1739 28.3532 28.4204 28.6678 28.7353 28.7856 28.9043 29.0207 29.1040 29.1981 29.2314 29.5081 29.5684 29.7407 29.7820 29.9040 30.0704 30.2822 30.4158 30.4894 30.6326 30.7310 30.8860 30.9788 31.1067 31.2754 31.4566 31.5248 31.7288 31.7731 31.9682 32.0667 32.1453 32.3586 32.4967 32.6703 32.7734 32.9633 33.0687 33.2131 33.2235 33.3818 33.5148 33.5960 33.6677 33.8900 33.9064 33.9878 34.1066 34.2368 34.3849 34.6120 34.7321 34.7625 34.8744 35.0621 35.3107 35.3506 35.4713 35.8230 35.9216 35.9929 36.1588 36.2154 36.2744 36.4920 36.7465 36.9315 37.0537 37.1120 37.3972 37.4254 37.4672 37.6302 37.7732 37.9063 38.0025 38.1658 38.2802 38.5483 38.6066 38.6556 38.6959 38.7851 39.1519 39.2421 39.2815 39.4576 39.6280 39.6840 39.8299 39.9267 40.0354 40.1693 40.3127 40.3648 40.4731 40.6111 40.7294 40.9419 41.1279 41.1792 41.2564 41.4352 41.4949 41.6981 41.7936 41.8898 42.1564 42.3463 42.4680 42.6511 42.7593 42.8783 42.9612 43.1124 43.2356 43.3246 43.5060 43.7598 43.8801 44.0673 44.1134 44.2574 44.3357 44.4358 44.6125 44.6543 44.7352 44.9050 44.9863 45.1626 45.2601 45.2962 45.5237 45.6473 45.8593 45.9664 46.1020 46.2754 46.4189 46.5063 46.8561 46.9526 47.0599 47.2098 47.2707 47.4630 47.5796 47.6866 47.9166 48.0424 48.2075 48.4572 48.6028 48.6524 48.9763 49.1107 49.1240 49.2075 49.2294 49.4580 49.5100 49.7574 49.8680 50.0205 50.3305 50.5572 50.8239 50.9203 51.1003 51.2279 51.2744 51.4263 51.6665 51.9917 52.0518 52.2809 52.4020 52.5361 52.6263 52.8644 52.9741 53.2148 53.4512 53.5708 53.7647 53.9661 54.0466 54.3463 54.3634 54.7999 54.9526 55.1741 55.2972 55.6075 55.6654 55.8888 55.9755 56.1449 56.3903 56.5831 56.8733 56.9519 57.2819 57.5426 57.5945 58.0283 58.0902 58.1688 58.3031 58.6647 58.8372 59.0441 59.1444 59.3565 59.5379 59.6286 59.7268 59.9871 60.2820 60.3937 60.8860 61.1281 61.1442 61.4927 61.7444 61.8554 61.9341 62.2905 62.4790 62.6600 62.8843 62.9383 63.0315 63.3616 63.5452 63.7498 64.0013 64.0626 64.3011 64.5623 64.6438 64.8878 65.1647 65.2740 65.4176 65.4969 65.9082 66.0167 66.0708 66.1764 66.3378 66.4427 66.6608 66.8159 67.0825 67.1787 67.3385 67.8199 68.3101 68.5068 68.7443 68.9739 69.1446 69.2765 69.6136 69.9343 70.2358 70.4168 70.8888 71.0594 71.1753 71.5569 71.7324 71.9235 71.9405 72.1016 72.2532 72.6349 72.9859 73.0787 73.2753 73.3729 73.5757 73.6596 73.7664 73.9871 74.1887 74.2533 74.5757 74.6919 74.7692 74.8446 75.0916 75.1173 75.3578 75.5622 75.7410 76.0494 76.2299 76.5682 76.6327 76.7988 76.8940 77.0656 77.1920 77.2293 77.4576 77.6184 77.6594 77.7583 77.7820 78.1286 78.2951 78.4393 78.6104 78.7830 79.1502 79.1692 79.3276 79.3873 79.4943 79.5259 79.6220 79.7107 79.7618 79.9599 80.1573 80.1996 80.4610 80.4768 80.6185 80.8760 81.0427 81.1680 81.2409 81.2810 81.5019 81.5712 81.6341 81.7655 81.8450 81.9793 82.2408 82.4503 82.5048 82.6106 82.7330 82.8217 82.8781 83.0252 83.1220 83.1372 83.3299 83.4149 83.5576 83.6311 83.6754 83.7625 83.9962 84.0715 84.1646 84.2994 84.4209 84.4963 84.5165 84.6459 84.6551 84.8140 84.8570 85.1249 85.2376 85.3294 85.4222 85.5405 85.7039 85.9303 85.9738 86.0534 86.0876 86.2236 86.4106 86.6056 86.6483 86.7358 86.8939 86.9896 87.0857 87.2171 87.2889 87.4410 87.4864 87.5817 87.7243 87.8422 88.0381 88.1517 88.2116 88.4129 88.5134 88.5883 88.6574 88.7765 88.8551 88.9963 89.0445 89.1675 89.2650 89.3902 89.6422 89.7297 89.8064 89.8622 90.0187 90.1045 90.1929 90.3136 90.5260 90.6942 90.8808 91.0099 91.1996 91.4145 91.5248 91.7604 91.8799 92.0396 92.2060 92.2187 92.3931 92.4942 92.6038 92.7564 92.8695 92.9758 93.1072 93.1931 93.2928 93.3666 93.4768 93.5412 93.7645 93.8144 93.9280 94.1891 94.2546 94.3164 94.3775 94.5785 94.7272 94.9060 94.9946 95.0463 95.0853 95.3142 95.4537 95.5469 95.6607 95.9734 96.0646 96.4040 96.4309 96.5592 96.8505 96.9728 97.0807 97.2117 97.3525 97.5174 97.6463 97.6876 97.8502 98.0196 98.1003 98.2973 98.5070 98.5693 98.6910 98.8318 98.9415 99.0411 99.2540 99.2670 99.4060 99.6675 99.7809 99.9436 100.0749 100.1626 100.3272 100.3348 100.4444 100.6910 100.8030 101.0476 101.2721 101.4117 101.5754 101.8613 101.9393 102.0100 102.0895 102.3118 102.4164 102.4378 102.5396 102.6499 103.0846 103.1454 103.2573 103.2968 103.3861 103.6117 103.8145 103.9943 104.1654 104.2509 104.4829 104.8408 104.9088 105.0265 105.1016 105.4336 105.5355 105.6628 105.9015 106.1374 106.3972 106.5983 106.6967 106.8415 106.9810 107.1409 107.3000 107.4218 107.5343 107.7128 107.7720 107.8607 108.0175 108.1701 108.3116 108.4756 108.6524 108.6904 108.9047 109.0430 109.2998 109.5452 109.5752 109.7744 109.8079 110.1457 110.1781 110.4647 110.6534 110.8379 111.1333 111.2100 111.3517 111.7233 111.9936 112.0702 112.1540 112.3756 112.4764 112.7271 112.8170 112.8750 112.9741 113.3216 113.3681 113.6468 113.8762 113.9260 114.1228 114.2785 114.3807 114.4944 114.6646 114.7192 114.7999 114.9135 115.2818 115.3977 115.5741 115.7899 115.9862 116.1826 116.3906 116.5868 116.7675 116.9887 117.1125 117.1837 117.2654 117.4342 117.5020 117.6017 117.6646 117.9688 118.0462 118.1765 118.2907 118.3613 118.5589 118.7377 118.8649 118.9575 119.0776 119.2549 119.3444 119.4314 119.5620 119.6417 119.7293 119.9941 120.0686 120.3178 120.4350 120.5343 120.6382 120.8836 121.0630 121.2023 121.2469 121.4989 121.6966 121.8711 121.9915 122.2790 122.3916 122.6639 122.7563 123.3330 123.4671 123.5276 123.7832 124.2992 124.7582 124.8201 124.9960 125.2119 125.4779 125.7935 126.4126 126.6616 126.7350 126.9083 127.0571 127.1382 127.5917 127.8739 128.0766 128.2296 128.5136 128.8323 129.0203 129.1584 129.5067 129.7057 129.9573 130.2272 130.4306 130.6613 130.9636 131.3550 131.4585 131.5596 131.7087 131.8023 131.8488 132.1207 132.1873 132.4614 132.9040 133.1315 133.4796 133.5786 133.9698 134.0565 134.5496 134.6225 135.0107 135.2424 135.4558 135.6568 135.9865 136.3422 136.6497 136.8001 137.0770 137.1085 137.2580 137.6094 137.8299 138.3237 138.4922 138.5301 138.7690 139.3112 139.3201 139.5664 139.6365 139.8882 140.1928 140.3868 140.5231 140.7415 140.9510 141.0243 141.1625 141.4694 141.7413 141.9133 142.1785 142.3469 142.6634 142.7763 143.1582 143.4197 143.7158 143.7999 144.1058 144.2455 144.4092 144.5860 144.8497 145.0535 145.4105 145.5743 146.3803 146.5059 146.8044 146.9481 147.2607 147.3540 147.9548 148.0322 148.1146 148.4854 148.6662 148.9506 149.1071 149.1882 149.4338 149.7088 150.0523 150.4216 150.8539 151.0131 151.1871 151.2267 151.4875 151.5682 151.6968 151.9132 152.2578 152.4059 152.6059 152.7578 153.2033 153.7919 154.0264 154.1799 154.8167 154.9931 155.6617 155.8217 155.8811 155.9483 156.3136 156.7368 157.2182 157.3355 157.4349 157.6852 157.9140 158.4710 159.1190 159.2911 159.8006 160.0925 160.3754 160.8455 161.0972 161.4214 162.2535 162.4022 162.4643 163.3094 163.5285 164.1612 164.9905 165.9758 167.2324 167.4138 167.6749 168.6807 168.9343 169.4588 169.8459 169.9236 171.2627 171.7195 172.6086 174.2802 174.5258 175.6051 175.8663 176.6776 178.3232 178.9232 179.5826 180.8616 181.9595 182.6305 185.0003 186.0241 186.8600 188.1770 189.4207 189.6787 189.7853 190.5261 191.3764 192.3275 192.6272 194.5362 195.9413 196.1621 199.2438 202.5704 202.8035 204.0148 205.6866 207.3841 210.0035 221.6408 223.0201 223.4962 227.4146 229.5917 294.9380 297.5136 312.6301 616.7206 622.9514 626.4223 631.5614 633.1561 634.2100 634.5956 635.0089 635.2033 635.4660 636.0564 637.6591 637.7623 640.7601 642.9760 643.9671 644.4307 644.8752 646.6828 648.4790 649.1035 655.8719 656.6592 712.2656 901.7366 1202.3506 1209.5002 1213.2336 1215.6939 -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 -0.097004 -0.369350 -0.326759 -0.525720 -0.328004 -0.166876 -0.098566 -0.055878 0.053321 0.280181 0.291262 0.063436 -0.255225 -0.296399 0.216325 0.190058 -0.121035 -0.228756 -0.225427 -0.150732 -0.151218 0.101412 0.030888 0.053086 -0.138338 -0.419615 -0.402877 0.015120 -0.004834 0.089747 0.095569 0.105870 0.101537 0.090593 0.175010 0.123513 0.136550 0.136802 0.143321 0.139728 0.139686 0.142667 0.131945 0.138952 0.140518 0.133738 0.123737 0.100780 0.127117 0.274478 0.275664 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 17.0970 8.3694 8.3268 8.5257 8.3280 7.1669 6.0986 6.0559 5.9467 5.7198 5.7087 5.9366 6.2552 6.2964 5.7837 5.8099 6.1210 6.2288 6.2254 6.1507 6.1512 5.8986 5.9691 5.9469 6.1383 6.4196 6.4029 5.9849 6.0048 0.9103 0.9044 0.8941 0.8985 0.9094 0.8250 0.8765 0.8635 0.8632 0.8567 0.8603 0.8603 0.8573 0.8681 0.8610 0.8595 0.8663 0.8763 0.8992 0.8729 0.7255 0.7243 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 -0.0970 -0.3694 -0.3268 -0.5257 -0.3280 -0.1669 -0.0986 -0.0559 0.0533 0.2802 0.2913 0.0634 -0.2552 -0.2964 0.2163 0.1901 -0.1210 -0.2288 -0.2254 -0.1507 -0.1512 0.1014 0.0309 0.0531 -0.1383 -0.4196 -0.4029 0.0151 -0.0048 0.0897 0.0956 0.1059 0.1015 0.0906 0.1750 0.1235 0.1365 0.1368 0.1433 0.1397 0.1397 0.1427 0.1319 0.1390 0.1405 0.1337 0.1237 0.1008 0.1271 0.2745 0.2757 1.2076 1.9270 2.0489 1.9964 2.0441 3.1931 3.8267 3.8435 3.6343 3.7357 4.2735 3.4880 3.9107 3.9788 3.8840 3.8935 3.8155 4.0628 4.0243 4.0016 3.9845 3.8326 3.9551 3.8984 3.8695 3.7409 3.6494 3.6813 3.7148 1.0078 1.0128 1.0063 1.0274 1.0113 1.0272 1.0182 1.0048 1.0036 1.0106 1.0207 1.0077 1.0060 0.9837 0.9840 0.9826 0.9875 0.9901 0.9861 0.9923 0.9635 0.9559 1.2076 1.9270 2.0489 1.9964 2.0441 3.1931 3.8267 3.8435 3.6343 3.7357 4.2735 3.4880 3.9107 3.9788 3.8840 3.8935 3.8155 4.0628 4.0243 4.0016 3.9845 3.8326 3.9551 3.8984 3.8695 3.7409 3.6494 3.6813 3.7148 1.0078 1.0128 1.0063 1.0274 1.0113 1.0272 1.0182 1.0048 1.0036 1.0106 1.0207 1.0077 1.0060 0.9837 0.9840 0.9826 0.9875 0.9901 0.9861 0.9923 0.9635 0.9559 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0003 0.9118 0.9318 1.0924 0.9074 1.8794 1.0640 0.9518 0.8813 1.3167 0.9511 0.9203 0.9174 1.0147 1.0024 0.9903 1.0084 1.3221 1.3900 0.9477 0.8727 1.0103 1.3611 1.3030 1.4067 0.9769 1.3891 1.0083 1.3353 1.3794 0.9894 1.4654 0.9831 1.4717 0.9984 1.3786 0.9823 1.3681 0.9794 1.0558 0.9643 1.0136 1.0045 1.0352 0.9601 0.9816 0.9772 0.9824 2.7207 2.7256 0.9575 0.9647 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 -0.032116003 -1705.559599773428 5.83568 -6.56310 -0.72742 25.31404 -24.41134 0.90271 11.50227 -9.66023 1.84204 2.17649 5.53221