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 Br Cl Cl O O N N N N N 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 2 3 3 4 4 4 4 4 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 6 469.03489999999977 AuxInfo=1/0/N:18,28,27,25,26,16,17,20,12,19,13,24,14,23,11,22,21,15,1,2,3,9,10,6,8,7,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.2,27.1,28.1/rA:42nBrClClO1O1NNN2NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s6;s11;s11;s7;s4s6s14;s12;s13;s12;s2s16s17;s14;s5s9s13;s7s10;s1s8s20;s3s22;s24;s10;s25s26;s9;s6;s16;s17;s18;s18;s18;s20;s9;s25;s26;s27;s28;s28;s28;/rC:-4.349,.3884,2.7406;6.9511,-1.4005,-.0558;-3.4537,.5799,-2.5728;.5505,-.111,-1.1245;1.0592,-2.9513,.3871;1.3032,-.0901,1.0178;-1.8329,1.1843,-.1038;-3.0148,1.3048,.4951;2.0336,-3.0372,-1.6401;-.5728,2.8516,-1.1037;2.6411,-.4336,.7481;3.6392,.4222,1.2229;2.9705,-1.5805,.0223;-.9785,.3962,.592;.3591,.0448,.0705;4.9691,.1038,.9772;4.3058,-1.8697,-.2349;3.2892,1.6682,1.9767;5.2893,-1.0273,.2491;-1.657,-.0387,1.7023;1.9261,-2.5711,-.3952;-1.5369,1.9669,-1.2441;-2.9166,.5634,1.572;-2.2458,1.7916,-2.4248;-1.9323,2.6027,-3.5032;-.2581,3.6128,-2.1426;-.9168,3.531,-3.3583;1.1186,-4.0211,-2.171;1.0795,.207,1.9587;5.7494,.7562,1.3467;4.5781,-2.7621,-.7823;2.7944,1.4431,2.924;4.1829,2.2454,2.2037;2.6131,2.3043,1.4038;-1.3095,-.711,2.4692;2.7301,-2.6474,-2.2547;-2.4621,2.5001,-4.4404;.5473,4.3203,-1.9963;-.6392,4.178,-4.1779;.0964,-3.6435,-2.2078;1.1296,-4.9367,-1.5807;1.4283,-4.2652,-3.1825; 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 1539 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 1103 ENuc 3374.0929620845 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 4.219e-06 Time for diagonalization 0.265 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.223 sec Total time needed 0.493 sec 35 17 17 8 8 7 7 7 7 7 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 1 469.03489999999977 AuxInfo=1/0/N:18,28,27,25,26,16,17,20,12,19,13,24,14,23,11,22,21,15,1,2,3,9,10,6,8,7,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.2,27.1,28.1/rA:42nBrClClO1O1NNN2NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s6;s11;s11;s7;s4s6s14;s12;s13;s12;s2s16s17;s14;s5s9s13;s7s10;s1s8s20;s3s22;s24;s10;s25s26;s9;s6;s16;s17;s18;s18;s18;s20;s9;s25;s26;s27;s28;s28;s28;/rC:-4.349,.3884,2.7406;6.9511,-1.4005,-.0558;-3.4537,.5799,-2.5728;.5505,-.111,-1.1245;1.0592,-2.9513,.3871;1.3032,-.0901,1.0178;-1.8329,1.1843,-.1038;-3.0148,1.3048,.4951;2.0336,-3.0372,-1.6401;-.5728,2.8516,-1.1037;2.6411,-.4336,.7481;3.6392,.4222,1.2229;2.9705,-1.5805,.0223;-.9785,.3962,.592;.3591,.0448,.0705;4.969,.1038,.9772;4.3058,-1.8697,-.2349;3.2892,1.6682,1.9767;5.2893,-1.0273,.2491;-1.657,-.0387,1.7023;1.9261,-2.5711,-.3952;-1.5369,1.9669,-1.2441;-2.9166,.5634,1.572;-2.2458,1.7916,-2.4248;-1.9323,2.6027,-3.5032;-.2581,3.6128,-2.1426;-.9168,3.531,-3.3583;1.1186,-4.0211,-2.171;1.0795,.207,1.9587;5.7494,.7562,1.3467;4.5781,-2.7621,-.7823;2.7944,1.4431,2.924;4.1829,2.2454,2.2037;2.6131,2.3043,1.4038;-1.3095,-.711,2.4692;2.7301,-2.6474,-2.2547;-2.4621,2.5001,-4.4404;.5473,4.3203,-1.9963;-.6392,4.178,-4.1779;.0964,-3.6435,-2.2078;1.1296,-4.9367,-1.5807;1.4283,-4.2652,-3.1825; 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 "WATER" 469.03489999999977 AuxInfo=1/0/N:18,28,27,25,26,16,17,20,12,19,13,24,14,23,11,22,21,15,1,2,3,9,10,6,8,7,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.2,27.1,28.1/rA:42nBrClClO1O1NNN2NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s6;s11;s11;s7;s4s6s14;s12;s13;s12;s2s16s17;s14;s5s9s13;s7s10;s1s8s20;s3s22;s24;s10;s25s26;s9;s6;s16;s17;s18;s18;s18;s20;s9;s25;s26;s27;s28;s28;s28;/rC:-4.349,.3884,2.7406;6.9511,-1.4005,-.0558;-3.4537,.5799,-2.5728;.5505,-.111,-1.1245;1.0592,-2.9513,.3871;1.3032,-.0901,1.0178;-1.8329,1.1843,-.1038;-3.0148,1.3048,.4951;2.0336,-3.0372,-1.6401;-.5728,2.8516,-1.1037;2.6411,-.4336,.7481;3.6392,.4222,1.2229;2.9705,-1.5805,.0223;-.9785,.3962,.592;.3591,.0448,.0705;4.9691,.1038,.9772;4.3058,-1.8697,-.2349;3.2892,1.6682,1.9767;5.2893,-1.0273,.2491;-1.657,-.0387,1.7023;1.9261,-2.5711,-.3952;-1.5369,1.9669,-1.2441;-2.9166,.5634,1.572;-2.2458,1.7916,-2.4248;-1.9323,2.6027,-3.5032;-.2581,3.6128,-2.1426;-.9168,3.531,-3.3583;1.1186,-4.0211,-2.171;1.0795,.207,1.9587;5.7494,.7562,1.3467;4.5781,-2.7621,-.7823;2.7944,1.4431,2.924;4.1829,2.2454,2.2037;2.6131,2.3043,1.4038;-1.3095,-.711,2.4692;2.7301,-2.6474,-2.2547;-2.4621,2.5001,-4.4404;.5473,4.3203,-1.9963;-.6392,4.178,-4.1779;.0964,-3.6435,-2.2078;1.1296,-4.9367,-1.5807;1.4283,-4.2652,-3.1825; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br Cl O N C H 3.0600 2.3800 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2347 GEPOL Volume 3362.8868 GEPOL Surface-area 1727.5075 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -4613.32833994 3374.09296208 -7987.42130203 -13094.29082741 5106.86952538 -0.05844113 -9217.12788742 4603.79954748 2.00206977 121.000054109201 121.000054109201 242.000108218402 -219.221932201592 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -13141.5529 -2765.6307 -2765.3712 -1704.0966 -1535.4243 -1535.3545 -1535.3543 -523.1469 -522.7098 -395.3692 -393.7704 -393.7193 -393.2798 -393.0818 -283.3787 -282.7988 -282.4277 -282.0308 -282.0101 -281.6248 -281.4775 -281.3412 -280.9983 -280.6633 -280.5774 -280.4894 -280.2640 -280.2609 -280.2376 -280.2309 -280.1277 -279.4741 -260.8999 -260.6436 -240.1305 -199.7418 -199.4984 -199.4859 -199.4777 -199.2440 -199.2362 -180.9769 -180.6647 -180.6582 -75.1761 -75.0858 -75.0803 -74.8241 -74.8240 -33.2153 -32.3527 -31.8424 -30.0500 -29.4117 -28.5586 -27.7996 -27.6233 -27.1976 -26.3824 -25.6565 -25.3559 -24.9173 -24.8376 -23.6310 -23.4718 -22.6979 -22.1456 -21.4177 -21.0444 -20.6503 -20.3392 -19.8202 -19.1734 -18.9409 -18.8503 -18.7130 -17.6622 -17.2842 -17.0369 -16.8212 -16.6575 -16.2434 -15.9030 -15.6717 -15.5455 -15.4964 -15.2024 -15.1548 -14.9502 -14.7847 -14.6817 -14.5201 -14.3214 -14.1501 -14.1315 -13.8982 -13.6850 -13.5565 -13.4792 -13.2285 -13.1571 -12.7955 -12.7470 -12.6755 -12.0822 -12.0063 -11.8421 -11.4517 -11.3599 -10.9784 -10.9130 -10.7366 -10.5941 -10.4723 -10.1343 -10.0714 -9.8277 -9.7108 -9.5167 -9.2466 -8.8483 0.3351 0.6842 0.9066 1.1311 1.5710 2.3670 2.7128 2.8727 2.9503 3.1791 3.3004 3.6931 3.9530 4.1472 4.1905 4.4742 4.6196 4.6714 4.8676 4.9084 5.0590 5.2222 5.2721 5.4127 5.4625 5.6413 5.6949 5.8190 5.9696 6.1295 6.2896 6.3691 6.4736 6.6759 6.8185 6.8909 7.0154 7.0785 7.2576 7.4043 7.5023 7.5798 7.6190 7.7356 7.8743 7.9923 8.1686 8.2469 8.3993 8.4799 8.5864 8.6240 8.6621 8.8250 8.8681 8.8802 8.9293 9.1330 9.1783 9.3057 9.3727 9.4130 9.5509 9.7172 9.8524 9.9300 9.9610 10.0189 10.1838 10.2411 10.4299 10.5775 10.6634 10.7074 10.8471 10.9363 11.0440 11.1291 11.1383 11.2418 11.4184 11.4835 11.6351 11.7798 11.8472 11.8978 11.9664 12.0431 12.1260 12.1878 12.2608 12.4302 12.5513 12.7117 12.7853 12.8268 12.8467 12.8726 13.0860 13.1791 13.2259 13.4696 13.5875 13.6645 13.6878 13.8410 13.9222 13.9935 14.0745 14.1329 14.2754 14.3435 14.5121 14.6028 14.7110 14.8391 14.9069 15.0358 15.1785 15.2829 15.3712 15.4368 15.5810 15.6618 15.8123 15.8488 15.9630 16.0464 16.1926 16.3607 16.5151 16.6427 16.7689 16.8447 16.9256 17.2465 17.3716 17.4220 17.5499 17.6211 17.6873 17.7881 17.8981 18.0081 18.1178 18.1344 18.4285 18.4983 18.6769 18.7948 18.8840 19.0342 19.0960 19.2819 19.3060 19.4391 19.6425 19.7212 19.8142 19.9533 20.1532 20.2775 20.3797 20.5481 20.7096 20.7256 20.8821 21.0180 21.1407 21.2583 21.3326 21.5453 21.5641 21.7825 21.9431 22.0674 22.1946 22.2692 22.4017 22.4642 22.6098 22.7591 23.0290 23.1066 23.2395 23.3583 23.5703 23.6771 23.7197 24.0355 24.3155 24.3532 24.4663 24.5805 24.7934 24.9590 25.0808 25.3572 25.4489 25.5902 25.6946 25.8551 25.9776 26.2435 26.3988 26.4336 26.6476 26.7019 26.8574 27.0451 27.2589 27.6387 27.7223 27.8389 28.0316 28.0489 28.2863 28.5787 28.5902 28.7059 28.8399 28.9559 29.0331 29.1039 29.3805 29.4749 29.5708 29.8100 30.0090 30.1556 30.2622 30.4240 30.5149 30.6073 30.6677 30.9265 30.9852 31.1146 31.1837 31.3032 31.4992 31.8082 31.8601 31.9458 32.0303 32.4150 32.4903 32.5473 32.6313 32.8296 33.2029 33.3319 33.4250 33.6698 33.8087 34.0763 34.2181 34.3590 34.4941 34.6655 34.9925 35.1185 35.2257 35.4121 35.7795 35.8431 35.9269 36.1317 36.1969 36.5007 36.7214 36.8817 37.0242 37.1089 37.2244 37.2952 37.3888 37.4749 37.7197 37.8690 38.1308 38.1939 38.4146 38.5838 38.6961 38.7723 38.8612 39.0158 39.0483 39.2409 39.3715 39.4181 39.5718 39.6922 39.9250 39.9841 40.0820 40.3246 40.5530 40.6803 40.8444 40.9490 41.1658 41.2801 41.3757 41.6003 41.8396 41.9655 42.1334 42.3713 42.4925 42.5925 42.6929 42.7749 43.0796 43.1246 43.2567 43.3296 43.5528 43.7492 43.7759 43.9084 43.9830 44.1236 44.2038 44.3198 44.3665 44.5365 44.8125 44.9420 45.0806 45.2288 45.2749 45.3282 45.3595 45.7089 45.8575 45.9760 46.2250 46.3120 46.5104 46.5242 46.6351 46.8186 46.9896 47.1734 47.2540 47.3429 47.7069 47.7433 47.8556 48.1242 48.2631 48.3228 48.4814 48.7739 48.9175 48.9416 49.1733 49.4557 49.7484 49.9562 49.9827 50.1725 50.4498 50.6331 50.8788 50.9650 51.0289 51.1253 51.3032 51.3459 51.6179 51.7286 51.9600 52.0117 52.1569 52.3187 52.4270 52.5757 52.6926 52.9018 53.0552 53.2378 53.3173 53.6230 53.7942 53.9055 54.1762 54.3505 54.4111 54.6157 54.8333 54.9659 54.9922 55.0747 55.1730 55.4788 55.6981 55.9933 56.1276 56.4649 56.8782 56.9559 57.2301 57.3198 57.4734 57.8711 58.1298 58.3406 58.5404 58.6404 58.7796 59.1812 59.3229 59.4404 59.5888 59.7797 59.8673 60.0171 60.1340 60.3856 60.5195 60.5722 60.9249 61.1634 61.2806 61.6498 61.9004 62.1077 62.1911 62.5094 62.7833 62.9346 62.9823 63.2592 63.3991 63.7417 63.9159 64.0258 64.2826 64.5017 64.7250 64.7738 64.9179 64.9997 65.2243 65.3465 65.5021 65.7247 65.8424 66.0208 66.1510 66.1987 66.6197 66.7557 66.8049 66.9565 67.2833 67.6799 67.9512 68.2944 68.5416 69.0222 69.1843 69.5405 70.0631 70.3471 70.6023 70.9999 71.3689 71.7396 71.8063 72.0082 72.1857 72.2379 72.6807 72.8121 72.8771 73.3104 73.5733 73.9416 73.9633 74.5083 74.7385 74.8245 74.9195 75.1260 75.4959 75.7319 75.8133 76.1782 76.5236 76.5597 76.7936 76.9368 77.0790 77.1617 77.4058 77.5117 77.8362 77.9896 78.1915 78.3518 78.7359 78.8471 78.8982 79.1493 79.3274 79.4969 79.6735 80.0022 80.2024 80.2847 80.3815 80.6081 80.8551 80.9481 81.1690 81.2553 81.3783 81.4759 81.5904 81.6795 81.8665 81.9228 81.9991 82.3125 82.5397 82.6576 82.7200 82.7727 82.9868 83.1609 83.2457 83.2912 83.5395 83.6967 83.7634 83.8922 83.9941 84.1401 84.3045 84.6346 84.7268 84.8074 84.8353 85.1088 85.2567 85.4166 85.4683 85.6338 85.8048 85.9285 86.1130 86.1430 86.4435 86.7972 86.8374 86.9319 87.0223 87.2407 87.3322 87.4341 87.6322 87.8174 87.8428 87.9302 88.1127 88.3032 88.3837 88.6948 88.8829 88.9765 89.1129 89.1616 89.4506 89.5223 89.6533 89.9201 89.9959 90.1745 90.2986 90.4340 90.5457 90.7674 90.7691 91.1182 91.1490 91.3256 91.5090 91.8001 91.8628 91.8846 92.2959 92.4185 92.5035 92.6244 92.7585 92.8671 92.9773 93.1752 93.4401 93.6305 93.6868 93.8668 93.9956 94.2191 94.4094 94.4567 94.5856 94.7589 94.8966 94.9937 95.1141 95.2388 95.3278 95.6480 95.7717 96.0266 96.0701 96.2409 96.3897 96.5875 96.6383 96.8470 97.0949 97.2257 97.3144 97.4264 97.5648 97.7445 97.9073 97.9785 98.1175 98.3367 98.4794 98.6443 98.8248 99.0573 99.0693 99.2996 99.4035 99.5412 99.6276 99.8690 99.9416 100.1280 100.2702 100.3550 100.5260 100.7404 101.1850 101.5519 101.7191 101.7849 101.9911 102.2217 102.4919 102.6446 102.7792 103.1834 103.3865 103.6126 103.9694 104.1087 104.1724 104.3251 104.5374 104.7760 104.9119 105.1685 105.3288 105.3943 105.8007 105.8644 105.9990 106.2346 106.4186 106.7457 106.9216 107.2387 107.3098 107.4687 107.6039 107.6155 107.7703 107.8310 108.0543 108.0765 108.2162 108.5657 108.8593 108.9363 109.0617 109.2555 109.5166 109.7576 109.9915 110.0558 110.1692 110.4205 110.6290 111.0022 111.1263 111.1934 111.3243 111.3554 111.4971 111.8287 111.8788 112.1482 112.4133 112.5691 112.6948 112.9115 113.1855 113.3725 113.7108 113.9523 114.0541 114.2075 114.4598 114.5678 114.7244 114.8154 115.0426 115.3551 115.4802 115.6943 115.7745 115.8656 116.2313 116.2859 116.5036 116.6719 116.8493 116.9710 117.1467 117.4080 117.7038 117.7486 117.8848 118.0013 118.4524 118.5586 118.6649 118.7399 119.1916 119.3065 119.3720 119.5590 119.9774 120.0522 120.3544 120.5381 120.7023 120.7604 121.0277 121.2587 121.3426 121.7533 122.1838 122.5040 122.7703 122.8630 123.1085 123.3802 123.4443 123.7351 123.8420 123.9215 124.3336 124.3850 124.6206 125.1304 125.3425 125.4280 125.6222 126.0739 126.4179 126.5002 126.8789 127.5865 127.9242 128.3100 128.6741 128.8748 129.1392 129.4634 129.6612 130.2713 130.3278 130.9007 131.0291 131.2700 131.8692 132.1583 132.2538 132.5049 132.7931 132.8829 133.1601 133.6145 133.7775 133.9078 134.1995 134.4541 134.7351 134.9987 135.4243 135.5924 135.6778 136.0629 136.2567 136.4055 136.7501 137.1989 137.3195 137.7019 137.7995 137.9867 138.3903 138.7517 138.8309 139.0456 139.5892 139.9788 140.0880 140.3461 140.9285 141.1507 141.3862 141.5412 141.8846 142.1535 142.4924 142.8258 143.0277 143.4181 143.6920 143.9748 144.0342 144.0948 144.2723 144.7154 144.8309 144.9308 145.3473 145.6661 145.7776 146.2102 146.3625 146.4673 146.5141 146.8602 147.0267 147.3618 147.7620 147.9586 148.0592 148.3762 148.7079 148.9010 148.9794 149.4811 149.6625 149.9094 150.1942 150.5337 150.9029 151.1780 151.4982 151.5667 151.6892 151.9001 152.4499 153.0204 153.2824 153.6281 154.0697 154.1844 154.3151 154.4645 154.9218 155.1246 155.2627 155.7950 155.9782 156.4605 156.8316 157.0341 157.3808 157.9417 158.1441 158.5929 159.2542 159.5294 159.9776 160.4547 160.7758 161.3507 161.4837 162.6808 163.4829 163.7932 164.9218 165.1209 166.3297 166.7658 167.1020 168.0640 169.9963 170.3279 171.5731 171.7634 172.6278 173.6584 175.8525 176.8936 177.6025 178.3251 179.2160 180.0909 180.3846 181.5259 182.5192 183.5796 184.3212 189.9062 190.3492 190.5398 191.5093 195.6719 196.0307 196.4139 199.2181 199.9004 215.0790 221.5828 222.1712 223.0943 223.3220 223.4961 223.8360 227.4392 227.5998 229.5682 229.5987 294.9092 294.9712 297.6779 298.1183 312.6644 312.9272 615.2612 619.2781 623.6674 625.7925 630.1091 633.1518 633.7447 634.0945 634.4630 636.0448 637.2043 641.5684 644.6088 645.0884 645.8318 646.4422 648.5114 653.2203 714.1282 714.7491 882.0407 890.9416 900.3521 902.6845 903.5444 1200.6303 1202.1090 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 Br Cl Cl O O N N N N N 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 0.001933 -0.087166 -0.049940 -0.498189 -0.549825 -0.128615 0.178068 -0.300689 -0.166419 -0.353258 0.068233 -0.049100 -0.001663 0.023737 0.317998 -0.115669 -0.178750 -0.237712 0.112000 -0.200257 0.373112 0.207707 0.015022 0.011557 -0.085642 0.013009 -0.110877 -0.168133 0.198148 0.129667 0.128289 0.111539 0.098397 0.111727 0.184894 0.190434 0.150946 0.151370 0.168216 0.109049 0.110213 0.116637 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 Br Cl Cl O O N N N N N 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 34.9981 17.0872 17.0499 8.4982 8.5498 7.1286 6.8219 7.3007 7.1664 7.3533 5.9318 6.0491 6.0017 5.9763 5.6820 6.1157 6.1788 6.2377 5.8880 6.2003 5.6269 5.7923 5.9850 5.9884 6.0856 5.9870 6.1109 6.1681 0.8019 0.8703 0.8717 0.8885 0.9016 0.8883 0.8151 0.8096 0.8491 0.8486 0.8318 0.8910 0.8898 0.8834 35.0000 17.0000 17.0000 8.0000 8.0000 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 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 0.0019 -0.0872 -0.0499 -0.4982 -0.5498 -0.1286 0.1781 -0.3007 -0.1664 -0.3533 0.0682 -0.0491 -0.0017 0.0237 0.3180 -0.1157 -0.1788 -0.2377 0.1120 -0.2003 0.3731 0.2077 0.0150 0.0116 -0.0856 0.0130 -0.1109 -0.1681 0.1981 0.1297 0.1283 0.1115 0.0984 0.1117 0.1849 0.1904 0.1509 0.1514 0.1682 0.1090 0.1102 0.1166 1.2353 1.2171 1.2658 1.9904 1.9571 3.2560 3.3206 2.8260 3.2219 3.0489 3.7965 3.8770 3.7403 3.8752 4.1705 3.9706 4.0905 3.9009 3.8604 3.9164 4.1067 3.8801 4.2330 4.0120 3.9666 4.0089 3.8774 3.9046 0.9892 1.0153 1.0346 0.9936 1.0058 1.0007 0.9918 0.9967 1.0038 0.9955 0.9861 0.9917 0.9934 0.9980 1.2353 1.2171 1.2658 1.9904 1.9571 3.2560 3.3206 2.8260 3.2219 3.0489 3.7965 3.8770 3.7403 3.8752 4.1705 3.9706 4.0905 3.9009 3.8604 3.9164 4.1067 3.8801 4.2330 4.0120 3.9666 4.0089 3.8774 3.9046 0.9892 1.0153 1.0346 0.9936 1.0058 1.0007 0.9918 0.9967 1.0038 0.9955 0.9861 0.9917 0.9934 0.9980 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 1.1699 0.9934 1.1550 1.8283 1.8540 0.9418 1.3046 0.9456 1.0135 1.2700 0.9860 0.1277 1.5996 1.3679 0.9114 0.9617 1.4517 1.4631 1.3893 1.3872 1.4081 0.9555 1.4373 0.8443 0.9256 1.5333 1.4017 0.9725 1.4217 0.9574 0.9767 0.9901 0.9875 1.3488 0.9464 1.3453 1.3953 1.4141 0.9710 1.4075 0.9742 0.9665 0.9786 0.9830 0.9800 0 22 1 18 2 23 3 14 4 20 5 10 5 14 5 28 6 7 6 13 6 21 7 13 7 22 8 20 8 27 8 35 9 21 9 25 10 11 10 12 11 15 11 17 12 16 12 20 13 14 13 19 15 18 15 29 16 18 16 30 17 31 17 32 17 33 19 22 19 34 21 23 23 24 24 26 24 36 25 26 25 37 26 38 27 39 27 40 27 41 -0.023761587 -4613.352101528167 56.79246 -54.57017 2.22229 -3.60049 5.03937 1.43889 -29.76615 28.47592 -1.29023 2.94511 7.48587