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 51 52 53 Cl O O O O O N N 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 H H H H H 1 2 2 2 2 2 3 3 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 5 5 5 5 5 371.6666999999997 AuxInfo=1/0/N:13,14,25,26,27,18,19,21,22,15,10,23,16,24,11,20,9,12,17,1,7,8,6,2,5,4,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,16.3,18.3,19.3,23.1,24.1,25.1/rA:54nClO1OOO1O1NNCCCC3CCCC3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s7;s2s7s9;s10;s10;s11;s11;s3s5s8;s16;s16;s4s6s15;s18;s19;s3;s1s21s22;s23;s23;s4;s9;s10;s11;s7;s13;s13;s13;s14;s14;s14;s8;s15;s15;s18;s19;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-5.5139,1.4284,-.1742;.0496,-2.405,-2.1234;2.9073,1.9896,-.5432;-.8218,-.1535,3.4731;1.1248,1.51,-1.8475;1.0526,.0873,2.289;.6271,-1.4436,-.1635;2.6631,-.0679,-1.3126;2.0727,-1.1249,-2.1033;3.1285,-2.2213,-2.3542;-.532,-1.8869,.5645;.8049,-1.7127,-1.4749;2.7397,-3.1548,-3.4944;3.4648,-3.0192,-1.0958;-.2004,-1.9443,2.0683;-1.7713,-1.0406,.3316;2.143,1.1851,-1.2841;-3.0065,-1.5198,.7576;-1.7166,.2111,-.264;.0938,-.5692,2.6143;-4.1599,-.7704,.6095;-2.8646,.975,-.4206;2.4298,3.3194,-.2809;-4.079,.4826,.0215;3.6471,4.1274,.122;1.3668,3.299,.8035;-.6815,1.1707,3.9773;1.7644,-.7169,-3.0698;4.0309,-1.6847,-2.6706;-.7579,-2.9078,.244;1.2661,-.8162,.2994;1.8789,-3.7704,-3.2418;3.5725,-3.8181,-3.7315;2.4917,-2.5987,-4.3986;4.303,-3.6893,-1.2875;2.6217,-3.6359,-.7812;3.7458,-2.3916,-.2475;3.5582,-.2191,-.8774;-1.031,-2.3994,2.6049;.6807,-2.5739,2.2136;-3.0794,-2.5035,1.2078;-.7827,.6016,-.6431;-5.1135,-1.1578,.9403;-2.8085,1.944,-.897;2.0046,3.7313,-1.1997;4.4001,4.134,-.6658;4.1029,3.7306,1.0302;3.3588,5.1602,.3164;1.7532,2.8604,1.7238;1.0433,4.3182,1.0183;.4886,2.7329,.4965;-.7097,1.9048,3.172;-1.5275,1.3272,4.64;.2476,1.2919,4.5342; 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 1622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 212 Dim 1226 ENuc 2867.3753936535 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 5.642e-06 Time for diagonalization 0.530 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.251 sec Total time needed 0.788 sec 17 8 8 8 8 8 7 7 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 1 1 1 1 1 371.6666999999997 AuxInfo=1/0/N:13,14,25,26,27,18,19,21,22,15,10,23,16,24,11,20,9,12,17,1,7,8,6,2,5,4,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,16.3,18.3,19.3,23.1,24.1,25.1/rA:54nClO1OOO1O1NNCCCC3CCCC3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s7;s2s7s9;s10;s10;s11;s11;s3s5s8;s16;s16;s4s6s15;s18;s19;s3;s1s21s22;s23;s23;s4;s9;s10;s11;s7;s13;s13;s13;s14;s14;s14;s8;s15;s15;s18;s19;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-5.5139,1.4284,-.1742;.0496,-2.405,-2.1234;2.9073,1.9896,-.5432;-.8218,-.1535,3.4731;1.1248,1.51,-1.8475;1.0526,.0873,2.289;.6271,-1.4436,-.1635;2.6631,-.0679,-1.3126;2.0727,-1.1249,-2.1033;3.1285,-2.2213,-2.3542;-.532,-1.8869,.5645;.8049,-1.7127,-1.4749;2.7397,-3.1548,-3.4944;3.4648,-3.0192,-1.0958;-.2004,-1.9443,2.0683;-1.7713,-1.0406,.3316;2.143,1.1851,-1.2841;-3.0065,-1.5198,.7576;-1.7166,.2111,-.264;.0938,-.5692,2.6143;-4.1599,-.7704,.6095;-2.8646,.975,-.4206;2.4298,3.3194,-.2809;-4.079,.4826,.0215;3.6471,4.1274,.122;1.3668,3.299,.8035;-.6815,1.1707,3.9773;1.7644,-.7169,-3.0698;4.0309,-1.6847,-2.6706;-.7579,-2.9078,.244;1.2661,-.8162,.2994;1.8789,-3.7704,-3.2418;3.5725,-3.8181,-3.7315;2.4917,-2.5987,-4.3986;4.303,-3.6893,-1.2875;2.6217,-3.6359,-.7812;3.7458,-2.3916,-.2475;3.5582,-.2191,-.8774;-1.031,-2.3994,2.6049;.6807,-2.5739,2.2136;-3.0794,-2.5035,1.2078;-.7827,.6016,-.6431;-5.1135,-1.1578,.9403;-2.8085,1.944,-.897;2.0046,3.7313,-1.1997;4.4001,4.134,-.6658;4.1029,3.7306,1.0302;3.3588,5.1602,.3164;1.7532,2.8604,1.7238;1.0433,4.3182,1.0183;.4886,2.7329,.4965;-.7097,1.9048,3.172;-1.5275,1.3272,4.64;.2476,1.2919,4.5342; 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 4 371.6666999999997 AuxInfo=1/0/N:13,14,25,26,27,18,19,21,22,15,10,23,16,24,11,20,9,12,17,1,7,8,6,2,5,4,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,16.3,18.3,19.3,23.1,24.1,25.1/rA:54nClO1OOO1O1NNCCCC3CCCC3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s7;s2s7s9;s10;s10;s11;s11;s3s5s8;s16;s16;s4s6s15;s18;s19;s3;s1s21s22;s23;s23;s4;s9;s10;s11;s7;s13;s13;s13;s14;s14;s14;s8;s15;s15;s18;s19;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-5.5139,1.4284,-.1742;.0496,-2.405,-2.1234;2.9073,1.9896,-.5432;-.8218,-.1535,3.4731;1.1248,1.51,-1.8475;1.0526,.0873,2.289;.6271,-1.4436,-.1635;2.6631,-.0679,-1.3126;2.0727,-1.1249,-2.1033;3.1285,-2.2213,-2.3542;-.532,-1.8869,.5645;.8049,-1.7127,-1.4749;2.7397,-3.1548,-3.4944;3.4648,-3.0192,-1.0958;-.2004,-1.9443,2.0683;-1.7713,-1.0406,.3316;2.143,1.1851,-1.2841;-3.0065,-1.5198,.7576;-1.7166,.2111,-.264;.0938,-.5692,2.6143;-4.1599,-.7704,.6095;-2.8646,.975,-.4206;2.4298,3.3194,-.2809;-4.079,.4826,.0215;3.6471,4.1274,.122;1.3668,3.299,.8035;-.6815,1.1707,3.9773;1.7644,-.7169,-3.0698;4.0309,-1.6847,-2.6706;-.7579,-2.9078,.244;1.2661,-.8162,.2994;1.8789,-3.7704,-3.2418;3.5725,-3.8181,-3.7315;2.4917,-2.5987,-4.3986;4.303,-3.6893,-1.2875;2.6217,-3.6359,-.7812;3.7458,-2.3916,-.2475;3.5582,-.2191,-.8774;-1.031,-2.3994,2.6049;.6807,-2.5739,2.2136;-3.0794,-2.5035,1.2078;-.7827,.6016,-.6431;-5.1135,-1.1578,.9403;-2.8085,1.944,-.897;2.0046,3.7313,-1.1997;4.4001,4.134,-.6658;4.1029,3.7306,1.0302;3.3588,5.1602,.3164;1.7532,2.8604,1.7238;1.0433,4.3182,1.0183;.4886,2.7329,.4965;-.7097,1.9048,3.172;-1.5275,1.3272,4.64;.2476,1.2919,4.5342; -1686.33295409 2867.37539365 -4553.70834775 -8010.44600576 3456.73765802 -3366.72508671 1680.39213261 2.00353538 105.999866718042 105.999866718042 211.999733436084 -138.347328086120 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 1218 1219 1220 1221 1222 1223 1224 1225 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.0277 -525.1037 -524.4354 -523.3619 -522.5542 -522.2026 -393.2730 -392.9681 -283.6977 -283.6189 -282.2616 -281.3969 -281.3789 -281.3384 -281.3200 -280.9936 -280.4728 -280.2144 -280.0930 -279.9842 -279.9599 -279.8953 -279.7569 -279.5672 -279.5090 -279.3415 -279.1923 -260.3001 -199.1342 -198.9000 -198.8927 -34.0157 -33.5911 -31.5344 -31.3934 -30.9356 -28.9734 -28.5228 -27.5088 -26.1312 -25.5434 -25.0900 -24.7880 -23.7763 -23.7146 -22.8718 -22.6289 -22.0948 -21.9362 -21.1192 -20.2769 -19.9561 -19.5078 -19.1209 -18.8322 -18.7320 -18.3610 -17.9554 -17.4411 -17.2270 -16.8672 -16.6491 -16.3958 -16.2869 -15.9390 -15.7395 -15.6694 -15.3669 -15.2776 -15.0083 -14.9541 -14.8629 -14.6995 -14.4918 -14.3069 -14.2280 -14.0046 -13.7679 -13.7013 -13.5445 -13.4825 -13.3385 -13.3031 -13.2173 -13.1515 -13.1113 -12.8131 -12.7379 -12.4915 -12.2031 -12.1934 -12.0161 -11.8585 -11.7895 -11.6909 -11.5707 -11.4131 -10.9890 -10.7929 -10.6461 -10.4229 -10.3140 -9.6333 -9.4939 -9.1575 -8.8010 1.4382 1.5723 1.9528 2.6463 2.8393 3.0415 3.1741 3.3102 3.4542 3.5934 3.8829 3.9154 4.0248 4.3565 4.4545 4.6199 4.6415 4.6906 4.7163 4.8433 4.8768 4.9641 5.0698 5.1702 5.2957 5.3994 5.5038 5.6000 5.6978 5.8942 5.9605 6.1147 6.1387 6.2702 6.3552 6.4155 6.5623 6.5720 6.7187 6.7640 6.9180 6.9712 7.1508 7.3494 7.5125 7.6151 7.7012 7.7854 7.8601 7.9213 8.1136 8.2084 8.2511 8.4089 8.5343 8.6139 8.7778 8.8447 8.8965 9.0870 9.1862 9.2030 9.2866 9.3208 9.6142 9.6878 9.7991 9.8547 10.0516 10.1978 10.2408 10.2786 10.3930 10.7350 10.7960 10.8232 10.8921 11.0260 11.1244 11.3055 11.3928 11.4421 11.6218 11.7764 11.8740 11.9127 11.9847 12.1355 12.1482 12.2740 12.3422 12.3983 12.5546 12.6249 12.6788 12.8256 12.8827 12.9597 13.0272 13.1568 13.2019 13.2788 13.3917 13.4619 13.5130 13.5943 13.6313 13.7687 13.9473 14.0043 14.0440 14.0940 14.1316 14.2248 14.2879 14.3564 14.4289 14.5716 14.6357 14.6935 14.7221 14.8550 14.9276 14.9783 15.0022 15.0841 15.3122 15.4201 15.5145 15.5859 15.6689 15.7193 15.8277 15.9546 16.0946 16.1980 16.2823 16.3349 16.4812 16.5215 16.7950 16.8737 16.9664 17.0616 17.1056 17.2355 17.3352 17.5505 17.6490 17.7861 17.9337 18.0425 18.2167 18.2495 18.4198 18.6023 18.7126 18.8118 18.9521 19.0101 19.1480 19.3092 19.4106 19.4838 19.6100 19.7559 19.9756 20.1543 20.2727 20.6504 20.7219 20.8177 20.9589 21.1872 21.2201 21.5090 21.5691 21.6999 21.7630 21.8703 22.1308 22.2165 22.3261 22.4305 22.5987 22.7021 22.8648 23.0385 23.2545 23.3345 23.6084 23.6585 23.7229 23.7607 23.9808 24.1724 24.3234 24.4321 24.5310 24.6722 24.7517 24.8825 25.1818 25.2460 25.4641 25.6233 25.7110 25.8040 25.8729 26.1284 26.1902 26.3819 26.4767 26.6098 26.7492 26.9109 27.0108 27.0516 27.2710 27.3295 27.4906 27.6267 27.8089 27.9358 27.9963 28.0618 28.2494 28.2768 28.3310 28.4747 28.5457 28.7182 28.8616 28.9328 29.0431 29.1542 29.1928 29.3501 29.5587 29.6630 29.7707 29.8354 29.9892 30.1927 30.3061 30.3202 30.4325 30.4763 30.5260 30.8703 31.0266 31.1846 31.3010 31.3894 31.4741 31.5696 31.6470 31.6811 31.9036 32.1076 32.2157 32.3102 32.4395 32.6209 32.7218 32.8696 32.9358 33.0548 33.2427 33.5710 33.6447 33.7474 33.8160 33.9193 34.1543 34.1822 34.4114 34.4422 34.6260 34.8222 34.8967 35.1265 35.3131 35.3880 35.4348 35.7449 35.8154 35.9537 36.1873 36.3494 36.3991 36.5930 36.7433 36.8796 37.0846 37.1590 37.3401 37.4041 37.4709 37.7796 37.8855 37.9575 38.0157 38.1179 38.2520 38.3349 38.6014 38.6156 38.7002 38.8996 39.1057 39.1837 39.2342 39.2659 39.3008 39.6176 39.6672 39.9243 40.2003 40.2216 40.4184 40.4645 40.5709 40.7321 40.8360 41.0685 41.1671 41.2806 41.3510 41.6097 41.6500 41.7752 41.8626 41.9653 42.1921 42.2982 42.3880 42.5041 42.7184 42.8332 42.9303 43.0043 43.0907 43.1405 43.2495 43.3002 43.4921 43.6324 43.7684 43.9604 44.1356 44.1966 44.2886 44.5700 44.7143 44.7892 44.9178 44.9871 45.2491 45.2916 45.5236 45.6052 45.6999 45.8122 45.9249 46.0025 46.1068 46.1907 46.3749 46.5906 46.6861 46.8041 46.8310 47.1381 47.3408 47.4210 47.5953 47.6657 47.9818 48.0592 48.2296 48.3068 48.4260 48.6297 48.7647 49.0838 49.1858 49.4002 49.6645 49.7888 49.9869 50.2910 50.3267 50.6321 50.7789 50.9350 51.0380 51.3940 51.6324 51.7473 51.8969 51.9880 52.1547 52.3027 52.5470 52.7774 52.8517 52.9818 53.3306 53.6691 53.8862 53.9343 54.3095 54.3370 54.6005 55.0512 55.3212 55.3445 55.6711 56.0915 56.1149 56.5422 56.6033 56.8383 57.0174 57.1251 57.2847 57.5479 57.6283 57.8635 58.1289 58.3062 58.5631 58.6048 58.8608 58.9583 59.1809 59.3554 59.4158 59.7544 59.8233 59.8932 60.0507 60.2249 60.4230 60.5910 60.6077 60.9922 61.0388 61.2876 61.5884 61.8105 62.1794 62.4819 62.6835 62.8834 63.0689 63.1365 63.2737 63.3749 63.4396 63.7373 63.9680 64.1303 64.5596 64.7582 64.8552 65.0755 65.5398 65.6431 65.7992 66.0666 66.2087 66.4042 66.4623 66.6460 66.9198 67.1946 67.3771 67.5332 67.8150 67.9160 68.1939 68.2566 68.6048 68.9545 69.0976 69.3234 69.6635 69.8395 70.1563 70.3102 70.6854 70.8855 71.1407 71.1787 71.2476 71.4956 71.6247 71.8930 72.2833 72.3669 72.4503 72.5747 72.8332 73.2545 73.4124 73.5493 73.6253 73.9455 74.0711 74.6420 74.8572 75.1276 75.2809 75.4450 75.5174 75.7680 76.0300 76.3612 76.4567 76.5145 76.7394 76.9951 77.0405 77.1080 77.3573 77.5629 77.6656 77.9219 77.9939 78.1175 78.4073 78.5737 78.7222 78.8626 79.0119 79.2395 79.2911 79.3617 79.4873 79.5715 79.6237 79.7082 79.9619 80.0225 80.2195 80.3516 80.4473 80.6805 80.7120 80.8477 81.0435 81.2153 81.3304 81.3378 81.5105 81.5715 81.7080 81.9963 82.0904 82.2008 82.3172 82.5213 82.5855 82.7070 82.8954 83.0288 83.1640 83.2297 83.2701 83.5889 83.6438 83.7923 83.9271 84.0330 84.1606 84.3214 84.4762 84.5177 84.6242 84.6318 84.8137 84.9655 85.1786 85.3378 85.3903 85.6078 85.6846 85.8028 85.9186 85.9967 86.1901 86.2854 86.4945 86.7117 86.7892 86.9037 86.9672 87.1026 87.2119 87.3703 87.4611 87.7070 87.8678 87.9626 88.1243 88.2176 88.4887 88.6296 88.6519 88.7630 88.8572 88.9214 89.0168 89.2081 89.3216 89.4739 89.6539 89.7044 89.8435 89.9384 90.1150 90.2539 90.2812 90.7079 90.7976 90.8830 91.0301 91.2401 91.3459 91.5078 91.5436 91.6584 91.7863 91.9585 91.9813 92.1226 92.2772 92.3433 92.4412 92.5266 92.6873 92.8340 92.9529 93.0335 93.2996 93.3679 93.5088 93.6484 93.8257 93.9304 93.9830 94.0812 94.1163 94.2241 94.4276 94.5920 94.6824 94.7407 94.8770 95.0670 95.1520 95.1876 95.5296 95.6523 95.8739 95.9037 96.0988 96.2126 96.3641 96.4176 96.7890 96.9470 97.0271 97.0941 97.1650 97.2737 97.3686 97.5415 97.6271 97.7921 98.0421 98.0848 98.1565 98.3065 98.4039 98.5791 98.6556 98.7568 98.9452 99.0874 99.2554 99.3867 99.5059 99.6028 99.7279 99.8504 100.0205 100.1651 100.2465 100.4093 100.4258 100.6510 100.7059 100.8112 101.1410 101.2125 101.4050 101.4484 101.5329 101.7537 101.9950 102.1666 102.2790 102.6354 102.8521 102.9237 103.0549 103.1372 103.3208 103.4178 103.5988 103.9042 104.1615 104.3387 104.4766 104.6096 104.8122 104.9917 105.1379 105.4236 105.4851 105.7638 105.8906 106.0201 106.1118 106.3051 106.4762 106.5082 106.7417 106.8749 106.9992 107.0926 107.1145 107.2358 107.3517 107.6141 107.7346 107.8896 107.9394 108.1873 108.3106 108.5039 108.5508 108.6937 108.7604 109.1350 109.1679 109.2786 109.5428 109.6559 109.8612 110.0103 110.1523 110.2631 110.3298 110.5577 110.6295 110.7620 110.8209 111.0881 111.1456 111.2780 111.6696 111.7097 112.0031 112.1493 112.4376 112.6431 112.8098 112.8344 112.9636 113.1034 113.2639 113.4686 113.5754 113.6474 113.7831 113.8032 114.0451 114.1410 114.2239 114.3649 114.5604 114.6832 114.8950 114.9565 114.9965 115.2701 115.3434 115.5392 115.6914 115.7740 115.9868 116.0568 116.1933 116.3665 116.5985 116.7654 116.9173 117.0678 117.1088 117.2894 117.3544 117.5689 117.6323 117.6670 117.9955 118.0959 118.1926 118.4445 118.4813 118.7114 118.7769 118.7814 118.9679 119.0782 119.4585 119.5307 119.6946 119.7554 119.9369 120.1456 120.3122 120.4218 120.6590 120.9117 121.0213 121.2304 121.2600 121.4559 121.6316 121.9273 122.0359 122.2321 122.4840 122.8876 123.0978 123.2496 123.4441 123.5241 123.6238 123.8475 124.1238 124.2578 124.7537 124.7845 124.9542 125.2250 125.5209 125.8631 126.0144 126.2000 126.2651 126.6855 126.7804 127.1566 127.2560 127.3750 127.5006 127.5644 127.8350 128.0829 128.1333 128.4114 128.5621 128.8019 128.9877 129.1455 129.2814 129.5235 129.8752 130.0827 130.5022 130.7414 131.0304 131.1357 131.1908 131.5465 131.8134 132.2176 132.3442 132.4105 132.5251 132.6797 132.7488 133.1658 133.3242 133.5590 133.7621 133.9169 134.0504 134.1905 134.4000 134.4589 134.7799 134.9086 134.9303 135.2635 135.6141 135.7861 135.9937 136.4009 136.4637 136.7015 137.0381 137.1624 137.5297 137.7321 138.0584 138.0930 138.1401 138.7190 138.7539 138.9465 139.4179 139.5639 139.6496 140.3260 140.5876 140.7496 141.0913 141.2545 141.5489 141.6864 141.7913 142.1706 142.4105 142.5133 142.8028 143.0015 143.2063 143.3334 143.7610 143.9615 144.1373 144.1808 144.5327 144.7522 144.7950 144.9407 145.1331 145.2514 145.3555 145.7376 145.8898 146.2233 146.3645 146.4345 146.4865 146.7321 147.3362 147.5019 147.7364 147.9154 148.0722 148.2104 148.5013 148.5963 148.7392 148.8552 148.9634 149.0784 149.2969 149.5056 149.9374 149.9984 150.1995 150.3893 150.5325 150.6796 150.8250 151.1802 151.2199 151.7792 151.9216 152.4133 152.5905 152.6590 152.8584 153.0508 153.4595 153.4846 153.6631 153.7883 153.9209 154.1796 154.4013 154.5413 154.6498 154.7452 155.0404 155.1766 155.3537 155.5865 156.0315 156.1395 156.6028 156.8004 156.9726 157.3002 157.3862 157.5082 157.7135 157.8140 157.9165 158.2556 158.3444 158.5208 158.6152 158.7500 159.4490 159.5370 160.2707 160.7011 161.0377 161.2523 161.4729 161.7296 162.6780 162.7313 163.3181 163.3652 164.7668 165.4206 167.3927 168.0286 168.5769 168.7143 169.4024 170.2438 171.3274 171.9079 172.8826 173.1025 173.5468 173.8327 173.9033 175.4624 177.2416 178.2205 178.5711 178.8020 179.0379 179.2114 179.8406 180.3335 181.6674 182.4996 182.8773 183.0799 184.9491 186.1800 186.6614 186.7905 187.4708 188.8027 189.9390 190.4998 191.0142 191.1640 192.3813 194.0703 194.8846 195.5623 196.9895 197.3931 198.5861 200.1757 200.5954 203.5394 205.9958 207.0157 208.1831 221.9171 223.2913 223.7872 227.7264 229.9429 295.2277 297.8202 312.9389 617.2921 627.1035 631.4455 633.4182 634.5900 635.4831 635.6129 636.9363 638.7939 639.6539 640.9667 644.6487 645.6243 645.9830 646.1258 647.2269 648.8957 650.0846 655.9639 713.3196 904.6820 906.1215 1199.2383 1200.5093 1202.4413 1208.2959 1213.0839 -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 51 52 53 Cl O O O O O N N 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 H H H H H -0.085234 -0.391858 -0.312448 -0.244996 -0.426716 -0.399171 -0.220919 -0.255712 0.122197 -0.001563 0.080897 0.212117 -0.268822 -0.277196 -0.149026 0.046722 0.440615 -0.156689 -0.105789 0.366550 -0.159793 -0.206323 0.156844 0.134558 -0.239398 -0.258823 -0.127387 0.107070 0.050095 0.100394 0.169255 0.100392 0.081933 0.080971 0.097533 0.088937 0.072601 0.149294 0.097625 0.111490 0.105437 0.152824 0.115670 0.120913 0.067236 0.091486 0.083748 0.078048 0.084213 0.090184 0.085578 0.107450 0.124826 0.112155 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 Cl O O O O O N N 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 H H H H H 17.0852 8.3919 8.3124 8.2450 8.4267 8.3992 7.2209 7.2557 5.8778 6.0016 5.9191 5.7879 6.2688 6.2772 6.1490 5.9533 5.5594 6.1567 6.1058 5.6334 6.1598 6.2063 5.8432 5.8654 6.2394 6.2588 6.1274 0.8929 0.9499 0.8996 0.8307 0.8996 0.9181 0.9190 0.9025 0.9111 0.9274 0.8507 0.9024 0.8885 0.8946 0.8472 0.8843 0.8791 0.9328 0.9085 0.9163 0.9220 0.9158 0.9098 0.9144 0.8926 0.8752 0.8878 17.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0852 -0.3919 -0.3124 -0.2450 -0.4267 -0.3992 -0.2209 -0.2557 0.1222 -0.0016 0.0809 0.2121 -0.2688 -0.2772 -0.1490 0.0467 0.4406 -0.1567 -0.1058 0.3666 -0.1598 -0.2063 0.1568 0.1346 -0.2394 -0.2588 -0.1274 0.1071 0.0501 0.1004 0.1693 0.1004 0.0819 0.0810 0.0975 0.0889 0.0726 0.1493 0.0976 0.1115 0.1054 0.1528 0.1157 0.1209 0.0672 0.0915 0.0837 0.0780 0.0842 0.0902 0.0856 0.1074 0.1248 0.1122 1.2204 2.1391 2.0940 2.1451 2.0758 2.0879 3.1269 3.1332 3.7965 3.9027 3.9248 4.2079 3.9693 3.9410 3.8779 3.5777 4.3511 4.0378 3.9076 4.1383 4.0633 4.1275 3.8694 3.8657 3.9415 3.8906 3.8906 1.0344 1.0134 1.0213 1.0612 1.0163 1.0015 1.0084 1.0080 1.0091 1.0125 1.0415 1.0263 1.0192 1.0100 1.0030 1.0150 1.0161 1.0215 1.0104 1.0080 1.0084 1.0155 1.0096 1.0198 0.9918 0.9966 0.9939 1.2204 2.1391 2.0940 2.1451 2.0758 2.0879 3.1269 3.1332 3.7965 3.9027 3.9248 4.2079 3.9693 3.9410 3.8779 3.5777 4.3511 4.0378 3.9076 4.1383 4.0633 4.1275 3.8694 3.8657 3.9415 3.8906 3.8906 1.0344 1.0134 1.0213 1.0612 1.0163 1.0015 1.0084 1.0080 1.0091 1.0125 1.0415 1.0263 1.0192 1.0100 1.0030 1.0150 1.0161 1.0215 1.0104 1.0080 1.0084 1.0155 1.0096 1.0198 0.9918 0.9966 0.9939 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9887 2.0191 1.1685 0.8765 1.2176 0.8868 1.8899 1.9023 0.9362 1.2164 0.9366 0.9170 1.2090 0.9694 0.9263 0.8921 1.0182 0.9744 0.9303 1.0238 0.9031 0.9074 1.0120 0.9753 0.9958 0.9898 0.9940 0.9803 0.9970 0.9257 1.0094 0.9943 1.3769 1.2870 1.4879 0.9722 1.4720 0.9685 1.3864 0.9717 1.4138 0.9790 0.9595 0.9561 1.0135 0.9934 0.9868 0.9895 0.9846 0.9881 0.9866 0.9788 0.9856 0.9816 0 23 1 11 2 16 2 22 3 19 3 26 4 16 5 19 6 10 6 11 6 30 7 8 7 16 7 37 8 9 8 11 8 27 9 12 9 13 9 28 10 14 10 15 10 29 12 31 12 32 12 33 13 34 13 35 13 36 14 19 14 38 14 39 15 17 15 18 17 20 17 40 18 21 18 41 20 23 20 42 21 23 21 43 22 24 22 25 22 44 24 45 24 46 24 47 25 48 25 49 25 50 26 51 26 52 26 53 -0.032672414 -1686.365626506960 37.88650 -36.39623 1.49027 -2.64753 2.70007 0.05254 1.95424 -0.15125 1.80298 2.33974 5.94715