Orca 5.0.2 RELEASE 1 2 3 4 5 6 17s13p8d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 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 Br Cl O O N N N N 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 1 2 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 459.59929999999974 AuxInfo=1/0/N:19,29,28,25,27,15,17,21,26,12,18,13,24,14,23,11,22,20,16,1,2,10,8,9,5,7,6,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,24.2,26.2,28.1,29.1/rA:43nBrClO1O1NNN2NN2N1C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C2C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;;;;s5;s11;s11;s6;s12;s3s5s14;s13;s15s17;s12;s4s8s13;s14;s6s9;s1s7s21;s2s22;s24;s10s18;s9;s25s27;s8;s5;s15;s17;s19;s19;s19;s21;s8;s25;s27;s28;s29;s29;s29;/rC:4.3828,-1.0243,.2773;-.3498,1.9554,2.9439;.7081,3.4374,-.1923;.3091,1.2118,-3.0272;-1.1035,2.1675,-.5575;.6841,.0306,.8251;1.7099,-.8101,.952;.8273,-.8876,-2.3858;-1.0377,-1.4839,1.1129;-4.7232,-3.3428,-1.9799;-1.8197,1.0133,-.8996;-3.1213,.9029,-.3866;-1.2912,.0209,-1.7328;1.0307,1.1607,.1493;-3.8637,-.2246,-.6934;.198,2.3347,-.2158;-2.0474,-1.108,-2.0094;-3.3302,-1.2303,-1.493;-3.7077,1.9807,.4713;.0267,.181,-2.4313;2.3617,1.0379,-.1611;-.5271,-.3233,1.4661;2.7126,-.2142,.3567;-1.0948,.4882,2.4405;-2.2799,.0743,3.0301;-4.0992,-2.3967,-1.7737;-2.1608,-1.8856,1.6829;-2.8273,-1.1324,2.6391;2.0963,-.9267,-3.0711;-1.6067,3.0433,-.6486;-4.8649,-.3281,-.2954;-1.6557,-1.8824,-2.6558;-4.6373,1.6476,.9287;-3.032,2.2893,1.2691;-3.9347,2.8749,-.1153;2.971,1.7357,-.7104;.5749,-1.6658,-1.7967;-2.7552,.6824,3.788;-2.5495,-2.845,1.3644;-3.7506,-1.488,3.0742;2.7475,-.1085,-2.7641;1.9671,-.8727,-4.1521;2.586,-1.8659,-2.8332; 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 1586 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 238 Dim 1123 ENuc 3639.9629129093 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 3.025e-06 Time for diagonalization 0.305 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.270 sec Total time needed 0.581 sec 35 17 8 8 7 7 7 7 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 1 459.59929999999974 AuxInfo=1/0/N:19,29,28,25,27,15,17,21,26,12,18,13,24,14,23,11,22,20,16,1,2,10,8,9,5,7,6,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,24.2,26.2,28.1,29.1/rA:43nBrClO1O1NNN2NN2N1C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C2C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;;;;s5;s11;s11;s6;s12;s3s5s14;s13;s15s17;s12;s4s8s13;s14;s6s9;s1s7s21;s2s22;s24;s10s18;s9;s25s27;s8;s5;s15;s17;s19;s19;s19;s21;s8;s25;s27;s28;s29;s29;s29;/rC:4.3828,-1.0243,.2773;-.3498,1.9554,2.9439;.7081,3.4374,-.1923;.3091,1.2118,-3.0272;-1.1035,2.1675,-.5575;.6841,.0306,.8251;1.7099,-.8101,.952;.8273,-.8876,-2.3858;-1.0377,-1.4839,1.1129;-4.7232,-3.3428,-1.9799;-1.8197,1.0133,-.8996;-3.1213,.9029,-.3866;-1.2912,.0209,-1.7328;1.0307,1.1607,.1493;-3.8637,-.2246,-.6934;.198,2.3347,-.2158;-2.0474,-1.108,-2.0094;-3.3302,-1.2303,-1.493;-3.7077,1.9807,.4713;.0267,.181,-2.4313;2.3617,1.0379,-.1611;-.5271,-.3233,1.4661;2.7126,-.2142,.3567;-1.0948,.4882,2.4405;-2.2799,.0743,3.0301;-4.0992,-2.3967,-1.7737;-2.1608,-1.8856,1.6829;-2.8273,-1.1324,2.6391;2.0963,-.9267,-3.0711;-1.6067,3.0433,-.6486;-4.8649,-.3281,-.2954;-1.6557,-1.8824,-2.6558;-4.6373,1.6476,.9287;-3.032,2.2893,1.2691;-3.9347,2.8749,-.1153;2.971,1.7357,-.7104;.5749,-1.6658,-1.7967;-2.7552,.6824,3.788;-2.5495,-2.845,1.3644;-3.7506,-1.488,3.0742;2.7475,-.1085,-2.7641;1.9671,-.8727,-4.1521;2.586,-1.8659,-2.8332; 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" 459.59929999999974 AuxInfo=1/0/N:19,29,28,25,27,15,17,21,26,12,18,13,24,14,23,11,22,20,16,1,2,10,8,9,5,7,6,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,24.2,26.2,28.1,29.1/rA:43nBrClO1O1NNN2NN2N1C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C2C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;;;;s5;s11;s11;s6;s12;s3s5s14;s13;s15s17;s12;s4s8s13;s14;s6s9;s1s7s21;s2s22;s24;s10s18;s9;s25s27;s8;s5;s15;s17;s19;s19;s19;s21;s8;s25;s27;s28;s29;s29;s29;/rC:4.3828,-1.0243,.2773;-.3498,1.9554,2.9439;.7081,3.4374,-.1923;.3091,1.2118,-3.0272;-1.1035,2.1675,-.5575;.6841,.0306,.8251;1.7099,-.8101,.952;.8273,-.8876,-2.3858;-1.0377,-1.4839,1.1129;-4.7232,-3.3428,-1.9799;-1.8197,1.0133,-.8996;-3.1213,.9029,-.3866;-1.2912,.0209,-1.7328;1.0307,1.1607,.1493;-3.8637,-.2246,-.6934;.198,2.3347,-.2158;-2.0474,-1.108,-2.0094;-3.3302,-1.2303,-1.493;-3.7077,1.9807,.4713;.0267,.181,-2.4313;2.3617,1.0379,-.1611;-.5271,-.3233,1.4661;2.7126,-.2142,.3567;-1.0948,.4882,2.4405;-2.2799,.0743,3.0301;-4.0992,-2.3967,-1.7737;-2.1608,-1.8856,1.6829;-2.8273,-1.1324,2.6391;2.0963,-.9267,-3.0711;-1.6067,3.0433,-.6486;-4.8649,-.3281,-.2954;-1.6557,-1.8824,-2.6558;-4.6373,1.6476,.9287;-3.032,2.2893,1.2691;-3.9347,2.8749,-.1153;2.971,1.7357,-.7104;.5749,-1.6658,-1.7967;-2.7552,.6824,3.788;-2.5495,-2.845,1.3644;-3.7506,-1.488,3.0742;2.7475,-.1085,-2.7641;1.9671,-.8727,-4.1521;2.586,-1.8659,-2.8332; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br Cl O N C H 3.0600 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 2321 GEPOL Volume 3236.9804 GEPOL Surface-area 1507.5305 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -4245.95776320 3639.96291291 -7885.92067611 -13110.42165210 5224.50097599 -0.05417181 -8482.67302156 4236.71525836 2.00218153 118.999888349866 118.999888349866 237.999776699733 -206.778170559384 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -13141.5835 -2765.8213 -1704.1249 -1535.4538 -1535.3829 -1535.3827 -523.1564 -522.7391 -395.5407 -393.8889 -393.7625 -393.3502 -393.1291 -392.7422 -283.5409 -282.8537 -282.5725 -282.1615 -282.0556 -281.8006 -281.6010 -281.1736 -281.1241 -281.1170 -280.7836 -280.7022 -280.6576 -280.6146 -280.5080 -280.3829 -280.3046 -280.2271 -279.6537 -261.0902 -240.1554 -199.9316 -199.6878 -199.6779 -181.0022 -180.6899 -180.6826 -75.2011 -75.1115 -75.1057 -74.8487 -74.8485 -33.2601 -32.4213 -31.9278 -30.1470 -29.5689 -28.6491 -28.3747 -27.8188 -27.3421 -27.2168 -25.8121 -25.4172 -25.1455 -24.9383 -24.8071 -23.5864 -22.7855 -22.3040 -21.8626 -21.2065 -20.9691 -20.8107 -20.4189 -19.7313 -19.1276 -18.9634 -18.6095 -18.1833 -17.8081 -17.3888 -16.9166 -16.7180 -16.6392 -16.2952 -15.8609 -15.6681 -15.6065 -15.4994 -15.2543 -15.1168 -14.9739 -14.7321 -14.5633 -14.4149 -14.2670 -14.2474 -14.1076 -13.9201 -13.7439 -13.5828 -13.4232 -13.3506 -13.3133 -13.0140 -12.9695 -12.8659 -12.3657 -12.1745 -12.1272 -11.8893 -11.7204 -11.2152 -10.8856 -10.8280 -10.7334 -10.5522 -10.1816 -10.0709 -9.8876 -9.8594 -9.6133 -9.2892 -9.0676 -0.0524 0.3198 0.6802 0.8556 1.2841 2.3092 2.5987 2.7111 2.8119 2.9633 3.1471 3.3612 3.5129 3.7787 4.0796 4.2039 4.3764 4.3968 4.6330 4.7775 4.8471 4.9859 5.1552 5.2838 5.3498 5.4598 5.5680 5.7234 5.9110 6.0392 6.1423 6.3092 6.3835 6.5265 6.7901 6.8100 6.9618 6.9777 7.1717 7.2474 7.3793 7.5493 7.6118 7.7560 7.8846 7.9125 8.1233 8.1665 8.2429 8.4277 8.4746 8.5700 8.6499 8.7143 8.7928 8.8779 8.9549 9.1125 9.1789 9.2360 9.3596 9.4210 9.5337 9.7973 9.8566 9.8949 9.9375 10.0797 10.1386 10.3292 10.5784 10.6144 10.6349 10.7485 10.9024 10.9741 11.0832 11.1871 11.2363 11.3609 11.4054 11.6181 11.6547 11.7701 11.8788 11.9514 12.1634 12.2389 12.3050 12.4771 12.6357 12.7095 12.7597 12.9472 12.9696 13.1617 13.2666 13.4180 13.4594 13.5429 13.6141 13.6576 13.8904 13.9924 14.0264 14.1134 14.2080 14.4355 14.4994 14.6083 14.6330 14.7927 14.8151 14.9147 15.0419 15.2033 15.2614 15.4463 15.4910 15.5422 15.7031 15.7190 15.8571 15.9506 16.0165 16.0663 16.2709 16.3255 16.4471 16.5342 16.6548 16.7998 17.0815 17.1468 17.2484 17.3920 17.5111 17.6297 17.8265 17.8817 18.0066 18.2109 18.3116 18.4208 18.6361 18.7131 18.7766 18.9394 19.0116 19.1050 19.3080 19.3458 19.4566 19.6107 19.7375 19.8551 20.0156 20.0689 20.1648 20.3859 20.5115 20.5155 20.5978 20.7097 20.8796 21.1313 21.1983 21.2656 21.4815 21.6101 21.8111 21.8660 22.1575 22.2781 22.3515 22.4338 22.4946 22.6307 22.7444 22.9209 22.9625 23.0393 23.3213 23.4755 23.6363 23.8559 23.9500 24.0944 24.2611 24.4364 24.5306 24.7487 24.8448 24.9215 25.0296 25.2948 25.3108 25.5398 25.8154 25.9251 26.0803 26.1912 26.3948 26.6272 26.7121 26.8809 27.1032 27.2986 27.4618 27.5872 27.7275 27.7622 27.9136 28.0391 28.2912 28.3548 28.5597 28.6483 28.9019 28.9479 29.0333 29.1640 29.2726 29.3851 29.6358 29.7308 29.9846 30.1550 30.2056 30.3078 30.6997 30.8288 30.9515 30.9561 31.1315 31.2533 31.3528 31.4640 31.6577 31.8612 31.8966 31.9972 32.2590 32.5065 32.5246 32.6994 32.8187 33.0087 33.0566 33.3023 33.3263 33.5060 33.6632 33.7629 33.8733 34.0383 34.2179 34.2986 34.4208 34.6669 34.8968 35.0499 35.1644 35.3397 35.4829 35.6465 35.7064 35.8509 35.9436 36.2030 36.3545 36.4047 36.5459 36.8575 37.0773 37.1786 37.3196 37.4543 37.6677 37.7125 37.7785 37.9528 38.0658 38.3104 38.4548 38.5652 38.7102 38.7687 38.8910 39.0143 39.1076 39.3046 39.5793 39.7904 39.8118 39.9814 40.0098 40.0581 40.2929 40.3093 40.5085 40.7454 40.8831 41.0533 41.1156 41.2993 41.4707 41.5358 41.6837 41.9422 42.0793 42.2278 42.3232 42.4426 42.6277 42.7886 42.8829 43.2191 43.3486 43.5441 43.6193 43.6519 43.8367 43.9504 44.1443 44.2011 44.2533 44.3556 44.4431 44.5439 44.6819 44.9165 44.9890 45.1710 45.3272 45.4474 45.5159 45.8165 45.9348 46.0432 46.1864 46.3175 46.4033 46.5322 46.5788 46.8466 47.0012 47.1992 47.3132 47.3209 47.4805 47.5179 47.6803 47.8425 48.1456 48.3207 48.3976 48.5962 48.6685 48.8134 49.0445 49.1789 49.3648 49.5190 49.6789 49.9944 50.0731 50.3113 50.3707 50.6679 50.9010 51.0704 51.1543 51.3432 51.4628 51.7325 51.7551 52.1047 52.2187 52.5553 52.7702 52.8243 53.2147 53.2969 53.3652 53.5523 53.6319 53.9344 54.0373 54.2004 54.3852 54.5579 54.6237 54.7417 55.0088 55.2024 55.2284 55.5053 55.7472 55.7907 55.9522 56.1432 56.1570 56.5137 56.6969 56.9034 57.0745 57.2577 57.3243 57.4642 57.7204 57.7671 58.0917 58.1293 58.5330 58.5820 58.9366 59.1496 59.4992 59.6757 59.7497 60.0799 60.3286 60.5889 60.7603 61.2209 61.3863 61.5636 61.7897 61.8587 62.3614 62.4428 62.5450 62.8295 62.8689 63.0181 63.3614 63.4810 63.7146 64.0819 64.2286 64.4237 64.5209 64.7514 64.8901 65.0512 65.1823 65.3374 65.5172 65.8496 66.0700 66.1697 66.4474 66.5456 66.7229 67.1241 67.2817 67.4134 67.5337 67.7119 67.9886 68.2161 68.8806 69.0766 69.3205 69.5833 69.8493 69.9477 70.5581 70.6016 70.7234 71.0554 71.2377 71.3832 71.4738 71.7469 72.1619 72.5407 72.6736 72.8486 72.9500 73.0555 73.4227 73.6878 73.9462 74.0817 74.3365 74.3872 74.5812 74.8610 75.2649 75.3750 75.7217 75.7540 75.7891 76.0497 76.1743 76.4407 76.5647 76.9308 77.0940 77.3494 77.5276 77.8250 77.9700 78.0853 78.2911 78.4678 78.5935 78.6517 79.0418 79.1371 79.2772 79.4525 79.5355 79.7873 79.8182 80.1394 80.1870 80.3868 80.5517 80.8157 80.9760 81.0522 81.2599 81.3102 81.5182 81.7054 81.8356 82.0952 82.1650 82.2840 82.4900 82.6556 82.7989 82.9572 83.2133 83.3268 83.5521 83.6327 83.6817 83.8909 84.0297 84.0898 84.2096 84.4027 84.5197 84.6794 84.7295 84.8865 84.9651 85.1301 85.2340 85.4755 85.6133 85.7346 85.8487 86.0318 86.0735 86.1844 86.3270 86.4684 86.7172 86.8043 86.9417 87.0058 87.1600 87.2878 87.5121 87.6825 87.8907 87.9588 88.0842 88.1508 88.3240 88.5593 88.5949 88.6914 88.8427 88.9571 89.1829 89.2986 89.5447 89.5643 89.7840 89.8454 89.9932 90.0775 90.2389 90.3246 90.5816 90.7017 90.8497 91.0325 91.1761 91.3133 91.4313 91.7023 91.7733 91.9335 92.1639 92.2226 92.2996 92.5625 92.7045 92.8252 92.9356 93.1071 93.2471 93.6152 93.8139 93.8916 93.9784 94.0503 94.1365 94.1992 94.4150 94.4705 94.7072 94.8078 94.9237 94.9519 95.3130 95.3393 95.4672 95.6713 95.9765 96.0507 96.1782 96.3249 96.3992 96.5809 96.7546 96.8011 96.8877 97.0912 97.2819 97.3478 97.5598 97.6199 97.8659 98.0018 98.1210 98.3982 98.4814 98.6466 98.7180 98.8463 98.9549 99.1382 99.4420 99.5135 99.7065 99.7531 99.7901 99.8731 100.0183 100.3065 100.4119 100.6884 100.8074 100.8855 101.0158 101.3593 101.7320 101.8381 102.0889 102.3088 102.4042 102.7199 102.9566 103.0233 103.2680 103.3204 103.4762 103.7959 103.9990 104.1177 104.2192 104.5153 104.8277 104.9040 105.0540 105.3009 105.4713 105.8925 105.9527 106.0414 106.2754 106.3384 106.8396 106.8810 106.9701 107.3502 107.5612 107.6371 107.8280 107.9013 108.1039 108.2506 108.3201 108.6397 108.7485 109.0226 109.1875 109.2617 109.4021 109.5516 109.9638 110.0851 110.4074 110.4596 110.7016 110.8258 111.1058 111.1709 111.3102 111.5153 111.5939 111.8429 111.8940 111.9280 112.1325 112.2900 112.5359 112.7650 112.8141 112.9362 113.1785 113.3344 113.4644 113.6329 113.8208 114.1403 114.3001 114.5874 114.7453 115.0534 115.0848 115.2448 115.5163 115.7168 115.8676 115.9366 116.0915 116.3211 116.3520 116.6398 116.8632 116.9877 117.0802 117.1714 117.3528 117.6292 117.7583 117.9284 118.1431 118.2723 118.4936 118.7884 118.8204 118.9353 119.0491 119.3232 119.4182 119.6127 119.7844 120.0913 120.3397 120.3536 120.4299 121.0250 121.0662 121.2061 121.2818 121.4602 121.7553 122.0275 122.2072 122.2632 122.7324 123.0130 123.1938 123.6502 123.9547 123.9755 124.3185 124.4566 124.5311 124.8992 125.1668 125.3610 125.5143 125.7534 125.8433 126.1247 126.4195 126.6596 126.7275 126.9397 127.1714 127.2825 127.6017 127.8364 128.0124 128.1630 128.8305 129.5362 129.7166 129.9320 130.1907 130.4737 130.9181 131.1983 131.2811 131.7163 131.9000 132.2254 132.4068 132.6704 132.7343 133.2006 133.3913 133.7983 134.1044 134.2706 134.4800 134.5849 134.9181 135.3818 135.5655 135.6453 136.0099 136.3119 136.4595 136.4912 136.7034 137.2104 137.4724 137.8218 138.0101 138.2540 138.3606 138.6922 138.8270 139.1025 139.7051 139.8945 140.2315 140.4840 140.7448 140.8093 141.0465 141.0999 141.8415 142.0624 142.4066 142.6476 142.7558 142.9898 143.3300 143.5877 143.7079 143.8854 143.9323 144.1887 144.5515 144.6218 144.8796 144.9090 145.2805 145.4942 145.6800 145.8861 146.3832 146.4677 146.5695 146.8585 147.0405 147.1163 147.6549 147.9426 148.0409 148.2661 148.4740 148.9938 149.0795 149.2179 149.5537 149.8440 150.1067 150.2484 150.4948 150.7409 150.9729 151.2132 151.3733 151.8705 152.0690 152.7710 152.7887 153.2027 153.5240 153.7908 153.9116 154.0163 154.4149 155.0481 155.1414 155.5436 155.6552 155.9548 156.3451 156.7016 156.8348 157.3567 157.4956 157.8354 157.8881 158.1128 158.5415 159.0523 159.1844 159.3189 160.5380 161.0137 161.5486 161.7047 162.2571 162.4441 162.9157 163.2770 164.1611 165.1122 165.6234 166.4238 166.8205 166.9829 168.1031 168.8548 169.3804 171.3647 171.9742 172.6039 173.1299 174.4556 175.7361 176.3754 177.1976 177.3393 178.4012 178.7521 179.4498 181.2672 181.7513 182.8060 184.1870 184.4195 188.8687 190.5935 190.9888 191.7573 195.9131 196.3505 196.4547 198.3123 199.5320 215.4092 223.8187 224.6065 225.2025 227.8369 230.5784 296.4971 299.2166 314.0208 620.8159 624.2169 624.8638 631.5544 633.1842 633.6892 634.3257 635.1729 635.1996 637.3279 638.6979 642.7447 645.0653 645.2293 646.7846 647.6550 647.9060 649.7529 658.4684 718.2597 876.7334 884.0294 892.7343 900.8138 903.2526 906.1152 1199.7086 1203.6838 -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 Br Cl O O N N N N 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 0.006398 -0.042139 -0.431951 -0.477880 -0.094605 0.256689 -0.281474 -0.156737 -0.326864 -0.100072 0.080153 -0.010764 0.082299 -0.029938 -0.184507 0.251361 -0.187177 0.209363 -0.268530 0.266007 -0.177436 0.241493 -0.020735 -0.085380 -0.073207 -0.151329 0.020965 -0.110678 -0.183230 0.183974 0.134037 0.134593 0.104820 0.113912 0.130333 0.179786 0.186810 0.153388 0.147672 0.160841 0.105693 0.124976 0.119068 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 Br Cl O O N N N N 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 34.9936 17.0421 8.4320 8.4779 7.0946 6.7433 7.2815 7.1567 7.3269 7.1001 5.9198 6.0108 5.9177 6.0299 6.1845 5.7486 6.1872 5.7906 6.2685 5.7340 6.1774 5.7585 6.0207 6.0854 6.0732 6.1513 5.9790 6.1107 6.1832 0.8160 0.8660 0.8654 0.8952 0.8861 0.8697 0.8202 0.8132 0.8466 0.8523 0.8392 0.8943 0.8750 0.8809 35.0000 17.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 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 0.0064 -0.0421 -0.4320 -0.4779 -0.0946 0.2567 -0.2815 -0.1567 -0.3269 -0.1001 0.0802 -0.0108 0.0823 -0.0299 -0.1845 0.2514 -0.1872 0.2094 -0.2685 0.2660 -0.1774 0.2415 -0.0207 -0.0854 -0.0732 -0.1513 0.0210 -0.1107 -0.1832 0.1840 0.1340 0.1346 0.1048 0.1139 0.1303 0.1798 0.1868 0.1534 0.1477 0.1608 0.1057 0.1250 0.1191 1.2351 1.2814 2.0828 2.0485 3.1683 3.2480 2.8549 3.1668 3.0186 3.1350 3.7157 3.7323 3.6231 3.7579 3.9547 4.3011 4.0659 3.6366 3.9074 4.1963 3.8546 3.8146 4.2385 3.9828 3.9129 4.0364 4.0087 3.8607 3.8974 1.0101 1.0146 1.0291 1.0013 0.9991 0.9931 0.9958 1.0042 1.0021 0.9962 0.9898 0.9947 0.9976 0.9958 1.2351 1.2814 2.0828 2.0485 3.1683 3.2480 2.8549 3.1668 3.0186 3.1350 3.7157 3.7323 3.6231 3.7579 3.9547 4.3011 4.0659 3.6366 3.9074 4.1963 3.8546 3.8146 4.2385 3.9828 3.9129 4.0364 4.0087 3.8607 3.8974 1.0101 1.0146 1.0291 1.0013 0.9991 0.9931 0.9958 1.0042 1.0021 0.9962 0.9898 0.9947 0.9976 0.9958 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.1768 1.1463 2.0493 1.9820 1.0550 1.2126 0.9310 1.0178 1.2306 0.9548 0.1275 1.5999 1.3150 0.8984 0.9628 1.4199 1.4812 3.0318 1.2866 1.3270 1.4247 0.9603 1.4586 0.8353 0.8875 1.4903 1.3260 1.0208 1.3825 0.9829 0.9626 0.9871 0.9909 0.9718 1.3177 0.9618 1.2934 1.3824 1.4129 0.9863 1.3746 0.9749 0.9802 0.9826 0.9801 0.9821 0 22 1 23 2 15 3 19 4 10 4 15 4 29 5 6 5 13 5 21 6 13 6 22 7 19 7 28 7 36 8 21 8 26 9 25 10 11 10 12 11 14 11 18 12 16 12 19 13 15 13 20 14 17 14 30 16 17 16 31 17 25 18 32 18 33 18 34 20 22 20 35 21 23 23 24 24 27 24 37 26 27 26 38 27 39 28 40 28 41 28 42 -0.036069862 -4245.993833062486 -57.05926 54.84606 -2.21319 8.07478 -8.39520 -0.32042 -11.84018 13.65723 1.81705 2.88142 7.32399