Orca 5.0.3 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 371.1288999999997 AuxInfo=1/0/N:9,10,26,24,25,19,17,22,23,20,16,11,14,15,21,18,7,13,8,12,6,1,2,4,3,5/E:(1,2)(4,5)(8,9)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,20.3,24.1/rA:46nClClOO1OCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s3s4s8;s1s2s11;s3;s14;s15;s15;s5s16;s17;s18s19;s5;s21;s21;s22;s23;s24s25;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:2.364,-5.2365,-1.0034;4.9463,-4.2266,-1.7968;-.6192,.3302,-1.9297;-1.1982,-1.667,-1.1106;-2.4703,2.6677,2.2413;1.4771,-1.0811,.5023;1.657,-2.2114,-.4738;1.0678,-.9013,-.9459;2.6654,-.2709,.9594;.4316,-1.2529,1.5769;2.9801,-2.6088,-.9677;-.3582,-.8279,-1.3241;3.3662,-3.8533,-1.219;-1.985,.6333,-2.2144;-2.7752,.9099,-.9654;-2.2253,1.6883,.0489;-4.0631,.4072,-.8301;-2.9742,1.9631,1.185;-4.8026,.6924,.309;-4.2666,1.4727,1.3205;-1.644,3.7392,2.0431;-.6045,3.9056,2.9484;-1.8548,4.667,1.0294;.2282,5.01,2.8386;-1.0057,5.7594,.9243;.037,5.9379,1.8239;.9385,-3.0156,-.363;1.7197,-.2536,-1.5218;3.2008,-.7872,1.7589;3.3765,-.0622,.1609;2.3313,.6911,1.3529;.0036,-.289,1.8618;-.384,-1.9102,1.2826;.8924,-1.6846,2.4677;3.7096,-1.8291,-1.1529;-1.9397,1.5236,-2.8425;-2.4483,-.1621,-2.8016;-1.2161,2.0721,-.0441;-4.4861,-.2128,-1.6107;-5.8051,.2985,.4147;-4.839,1.6948,2.2124;-.4553,3.1781,3.7367;-2.6718,4.5489,.3287;1.0348,5.1395,3.5487;-1.1699,6.4804,.1337;.6919,6.7948,1.7364; 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 1498 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 204 Dim 1108 ENuc 2489.9350373706 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 6.911e-06 Time for diagonalization 0.793 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.719 sec Total time needed 1.528 sec 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 371.1288999999997 AuxInfo=1/0/N:9,10,26,24,25,19,17,22,23,20,16,11,14,15,21,18,7,13,8,12,6,1,2,4,3,5/E:(1,2)(4,5)(8,9)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,20.3,24.1/rA:46nClClOO1OCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s3s4s8;s1s2s11;s3;s14;s15;s15;s5s16;s17;s18s19;s5;s21;s21;s22;s23;s24s25;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:2.364,-5.2365,-1.0034;4.9463,-4.2266,-1.7968;-.6192,.3302,-1.9297;-1.1982,-1.667,-1.1106;-2.4703,2.6677,2.2413;1.4771,-1.0811,.5023;1.657,-2.2114,-.4738;1.0678,-.9013,-.9459;2.6654,-.2709,.9594;.4316,-1.2529,1.5769;2.9801,-2.6088,-.9677;-.3582,-.8279,-1.3241;3.3662,-3.8533,-1.219;-1.985,.6333,-2.2144;-2.7752,.9099,-.9654;-2.2253,1.6883,.0489;-4.0631,.4072,-.8301;-2.9742,1.9631,1.185;-4.8026,.6924,.309;-4.2666,1.4727,1.3205;-1.644,3.7392,2.0431;-.6045,3.9056,2.9484;-1.8548,4.667,1.0294;.2282,5.01,2.8386;-1.0057,5.7594,.9243;.037,5.9379,1.8239;.9385,-3.0156,-.363;1.7197,-.2536,-1.5218;3.2008,-.7872,1.7589;3.3765,-.0622,.1609;2.3313,.6911,1.3529;.0036,-.289,1.8618;-.384,-1.9102,1.2826;.8924,-1.6846,2.4677;3.7096,-1.8291,-1.1529;-1.9397,1.5236,-2.8425;-2.4483,-.1621,-2.8016;-1.2161,2.0721,-.0441;-4.4861,-.2128,-1.6107;-5.8051,.2985,.4147;-4.839,1.6948,2.2124;-.4553,3.1781,3.7367;-2.6718,4.5489,.3287;1.0348,5.1395,3.5487;-1.1699,6.4804,.1337;.6919,6.7948,1.7364; 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" 371.1288999999997 AuxInfo=1/0/N:9,10,26,24,25,19,17,22,23,20,16,11,14,15,21,18,7,13,8,12,6,1,2,4,3,5/E:(1,2)(4,5)(8,9)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,20.3,24.1/rA:46nClClOO1OCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s3s4s8;s1s2s11;s3;s14;s15;s15;s5s16;s17;s18s19;s5;s21;s21;s22;s23;s24s25;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:2.364,-5.2365,-1.0034;4.9463,-4.2266,-1.7968;-.6192,.3302,-1.9297;-1.1982,-1.667,-1.1106;-2.4703,2.6677,2.2413;1.4771,-1.0811,.5023;1.657,-2.2114,-.4738;1.0678,-.9013,-.9459;2.6654,-.2709,.9594;.4316,-1.2529,1.5769;2.9801,-2.6088,-.9677;-.3582,-.8279,-1.3241;3.3662,-3.8533,-1.219;-1.985,.6333,-2.2144;-2.7752,.9099,-.9654;-2.2253,1.6883,.0489;-4.0631,.4072,-.8301;-2.9742,1.9631,1.185;-4.8026,.6924,.309;-4.2666,1.4727,1.3205;-1.644,3.7392,2.0431;-.6045,3.9056,2.9484;-1.8548,4.667,1.0294;.2282,5.01,2.8386;-1.0057,5.7594,.9243;.037,5.9379,1.8239;.9385,-3.0156,-.363;1.7197,-.2536,-1.5218;3.2008,-.7872,1.7589;3.3765,-.0622,.1609;2.3313,.6911,1.3529;.0036,-.289,1.8618;-.384,-1.9102,1.2826;.8924,-1.6846,2.4677;3.7096,-1.8291,-1.1529;-1.9397,1.5236,-2.8425;-2.4483,-.1621,-2.8016;-1.2161,2.0721,-.0441;-4.4861,-.2128,-1.6107;-5.8051,.2985,.4147;-4.839,1.6948,2.2124;-.4553,3.1781,3.7367;-2.6718,4.5489,.3287;1.0348,5.1395,3.5487;-1.1699,6.4804,.1337;.6919,6.7948,1.7364; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O C H 2.3800 1.6280 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 2680 GEPOL Volume 2788.5231 GEPOL Surface-area 1559.4891 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.1s -1958.45030463 2489.93503737 -4448.38534200 -7633.55870413 3185.17336213 -0.02637368 -3911.01385839 1952.56355377 2.00301488 102.000029613718 102.000029613718 204.000059227436 -143.507341005032 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.6278 -2765.5895 -524.7681 -524.5976 -523.1409 -283.4188 -282.7518 -281.5808 -281.5481 -281.2647 -280.5548 -280.3541 -280.2695 -280.1968 -280.1828 -279.8424 -279.8335 -279.8221 -279.7827 -279.7701 -279.7255 -279.7146 -279.6556 -279.6377 -279.3040 -279.2304 -260.8964 -260.8575 -199.7376 -199.7005 -199.4919 -199.4857 -199.4507 -199.4474 -33.7141 -32.9456 -31.1775 -28.3885 -27.5688 -26.9903 -26.5835 -25.9728 -24.7142 -24.0789 -24.0027 -23.6660 -23.3747 -23.0631 -22.5234 -21.9339 -20.7846 -20.4670 -19.8168 -19.5022 -18.8933 -18.7188 -18.0992 -17.9840 -17.7980 -16.9258 -16.7270 -16.3439 -16.1295 -16.0344 -15.9397 -15.8257 -15.7366 -15.5972 -14.9197 -14.7962 -14.6192 -14.5450 -14.4779 -14.2569 -14.1316 -13.9717 -13.7950 -13.7175 -13.5875 -13.3203 -12.9837 -12.9256 -12.8249 -12.7258 -12.5561 -12.3922 -12.1832 -12.1061 -11.8583 -11.8173 -11.7190 -11.6651 -11.3828 -11.1753 -11.1510 -10.6049 -10.2150 -9.5843 -9.3856 -9.2272 -8.8541 -8.4193 1.2531 1.5291 1.5618 1.7802 2.1171 2.3451 2.5613 3.0661 3.3438 3.8391 3.9776 4.0680 4.2820 4.3150 4.5316 4.6245 4.7524 4.8709 4.9707 5.0372 5.1749 5.2302 5.3262 5.4478 5.5941 5.6252 5.8130 5.8616 6.0738 6.1050 6.2899 6.3388 6.4074 6.5699 6.8384 6.8764 6.9702 7.1031 7.1757 7.2674 7.4944 7.6109 7.7557 7.9159 7.9828 7.9880 8.1081 8.1651 8.2574 8.3490 8.3767 8.4816 8.5680 8.6854 8.9180 8.9434 9.0619 9.1602 9.3431 9.4473 9.4780 9.6465 9.6719 9.7420 9.9048 10.1300 10.1515 10.3497 10.4775 10.5678 10.6443 10.7113 10.8334 10.9313 11.0520 11.1538 11.2076 11.3471 11.4206 11.4999 11.6054 11.7295 11.8214 11.8878 11.9164 11.9710 12.0827 12.1653 12.3105 12.3839 12.4041 12.5880 12.6182 12.7507 12.7693 12.8561 12.9712 13.0186 13.2177 13.3237 13.3400 13.4345 13.6231 13.6991 13.7456 13.8558 13.9158 14.0698 14.1216 14.1548 14.3470 14.4356 14.5292 14.5564 14.6556 14.6857 14.9392 15.0553 15.0906 15.1583 15.2297 15.4095 15.5409 15.6014 15.6936 15.6996 15.7740 15.9301 15.9679 16.0525 16.1335 16.2652 16.3481 16.4152 16.5354 16.5778 16.6401 16.8568 16.9344 17.0367 17.0652 17.2915 17.5928 17.6809 17.8288 17.9184 18.0873 18.4241 18.5290 18.6662 18.8028 18.9269 19.0572 19.3453 19.4511 19.5681 19.6977 19.7569 19.8378 19.8933 20.1293 20.3150 20.4591 20.5680 20.6871 20.7279 20.9564 21.0448 21.1753 21.1976 21.3425 21.4515 21.5344 21.8241 21.8432 21.8843 22.0188 22.1156 22.2721 22.3356 22.8306 22.9829 23.0697 23.3329 23.4266 23.4967 23.5497 23.6244 23.6696 23.9772 24.1451 24.2625 24.4550 24.4879 24.5870 24.9208 25.0673 25.1861 25.4532 25.5422 25.7715 25.9866 26.1390 26.3435 26.4282 26.6430 26.8279 26.9671 27.0659 27.3035 27.4169 27.5208 27.9544 28.0359 28.0881 28.1819 28.4781 28.5368 28.5944 28.8516 28.9304 29.0251 29.1441 29.3429 29.4142 29.6581 29.7590 29.7783 29.9868 30.1104 30.2409 30.3319 30.4168 30.4721 30.5405 30.6276 30.8838 31.1824 31.2593 31.2677 31.4504 31.4986 31.7908 32.0677 32.1273 32.1654 32.4823 32.6772 32.7277 32.8263 32.9552 33.0966 33.2493 33.4540 33.5400 33.7169 33.7766 34.1618 34.2264 34.4085 34.4904 34.5920 34.6459 34.8744 35.1328 35.1809 35.3776 35.5210 35.7085 35.8126 35.8486 36.1178 36.2274 36.3929 36.5186 36.5997 36.6627 36.8075 37.1234 37.2937 37.3647 37.4918 37.7184 37.8306 37.8449 38.1183 38.1712 38.3198 38.3507 38.4781 38.6664 38.7572 38.9608 39.1008 39.2116 39.3836 39.4110 39.6267 39.7371 39.8540 39.9497 40.3857 40.5640 40.8413 40.8973 40.9643 41.0658 41.2873 41.3754 41.5053 41.5344 41.8339 41.9034 42.0974 42.3385 42.3876 42.4958 42.7792 42.8708 43.0152 43.0830 43.2393 43.3891 43.5309 43.7410 43.9365 44.0505 44.2162 44.2396 44.4466 44.5547 44.7088 44.7271 45.0194 45.0729 45.1415 45.4612 45.5323 45.7914 45.9962 46.1461 46.2139 46.4562 46.5539 46.6950 46.8286 46.9764 47.0392 47.2172 47.3009 47.4841 47.5569 47.7364 48.2072 48.2539 48.5662 48.6577 48.8250 48.9031 49.2157 49.4520 49.7780 49.8128 49.9493 50.1753 50.2891 50.4731 50.6423 50.7210 50.8181 50.9018 50.9646 51.1854 51.4468 51.5615 51.7266 51.8560 52.0684 52.2459 52.4235 52.4863 52.5865 52.8327 52.9603 53.0345 53.1327 53.3008 53.3655 53.8944 54.0060 54.3013 54.8016 54.9932 55.2098 55.4167 55.6554 55.7652 56.1063 56.1839 56.4368 56.4805 57.0685 57.1277 57.1682 57.2107 57.3639 57.7044 57.8194 57.8944 58.1142 58.1579 58.4067 58.6430 58.9095 59.0083 59.2555 59.3382 59.6366 59.7345 59.8995 60.0690 60.2685 60.5365 60.5810 60.6656 61.2818 61.5351 61.7802 61.8742 62.2419 62.6459 62.8997 62.9707 63.0042 63.2484 63.3882 63.5391 63.7332 63.8695 64.0437 64.0959 64.4383 64.6224 64.7883 64.9174 65.2239 65.3115 65.4586 65.7126 65.7762 66.2018 66.3236 66.5519 66.7454 66.9930 67.2841 67.5711 67.6738 67.8648 67.9042 68.2856 68.5415 68.6096 68.9274 69.1905 69.2148 69.7942 70.0073 70.1939 70.3714 70.9979 71.5261 71.6459 72.0506 72.1619 72.6962 72.8685 73.2988 73.3838 73.6421 73.7614 73.9267 74.2570 74.4468 74.6352 74.7641 74.8642 74.9585 75.3459 75.5941 75.8137 76.2085 76.3664 76.5025 76.6407 76.6921 76.8111 77.0335 77.0613 77.4817 77.6265 77.7290 78.0703 78.2428 78.3526 78.5664 78.7533 78.8503 79.0787 79.1168 79.2290 79.3559 79.4064 79.6561 79.7642 79.8521 79.9808 80.0526 80.1290 80.2141 80.2932 80.4915 80.7705 81.1323 81.3038 81.4669 81.6060 81.8488 81.9364 82.0469 82.1439 82.3255 82.4418 82.5885 82.6864 82.9064 83.0714 83.1249 83.1921 83.3604 83.6187 83.7293 83.9502 84.0702 84.3410 84.4919 84.5308 84.6675 84.7206 84.8589 85.1509 85.2317 85.2859 85.3416 85.4811 85.6197 85.7292 86.0030 86.0826 86.1926 86.2953 86.4491 86.5624 86.6596 86.7290 86.8296 87.2564 87.4111 87.4582 87.5785 87.6959 87.8703 87.9354 88.0207 88.3383 88.4274 88.5279 88.6481 88.8458 89.0381 89.1523 89.3198 89.4639 89.5452 89.6992 89.7320 89.8181 89.9302 90.0208 90.1209 90.3668 90.4290 90.5641 90.7151 91.0484 91.1591 91.2388 91.4578 91.5289 91.6900 91.9398 92.0208 92.2710 92.4142 92.5809 92.6664 92.7155 92.8098 92.9374 93.0980 93.2325 93.3457 93.5269 93.5930 93.6146 93.7228 93.8679 94.2023 94.2937 94.3748 94.5001 94.5545 94.6598 94.7263 94.9746 95.0373 95.1818 95.3981 95.4989 95.5669 95.7177 95.9279 95.9522 96.3660 96.5009 96.6095 96.7567 97.0437 97.1034 97.2114 97.2585 97.3733 97.5556 97.7116 97.8390 97.9540 98.2070 98.2253 98.4159 98.5341 98.7416 98.9264 99.0213 99.1566 99.1879 99.2692 99.3651 99.5583 100.0986 100.2505 100.3492 100.5243 100.8269 101.0238 101.1401 101.2313 101.5808 101.7527 102.0383 102.2064 102.4275 102.4477 102.6220 102.9265 103.0523 103.2910 103.4341 103.7659 103.9417 104.2492 104.5747 104.6807 104.7994 104.8767 105.0253 105.1140 105.4073 105.4869 105.5316 105.5672 105.7016 105.9422 106.0243 106.1690 106.2399 106.4487 106.5408 106.6683 106.8932 107.2098 107.2188 107.4476 107.6413 107.6644 107.8767 107.9284 108.2116 108.3314 108.4623 108.7476 108.9254 109.2297 109.3815 109.5796 109.6371 109.7647 110.0069 110.1731 110.2484 110.6317 110.7781 110.8526 111.0315 111.2995 111.4699 111.7245 111.8962 112.0323 112.1304 112.2522 112.4766 112.8207 113.1416 113.2166 113.3262 113.4968 113.7270 113.8764 114.0769 114.2397 114.4242 114.5566 114.6811 114.8623 115.0500 115.1611 115.3101 115.5805 115.7278 116.0376 116.1951 116.3601 116.6418 116.6913 116.8940 116.9262 117.1035 117.1922 117.2359 117.3185 117.6025 117.7136 117.8040 117.9617 118.0699 118.2817 118.3195 118.4024 118.6105 118.7188 118.8027 118.9257 119.0400 119.2480 119.3683 119.5240 119.6809 120.1683 120.4203 120.4788 120.4944 120.7162 121.0001 121.2589 121.4340 121.5358 121.7352 122.1768 122.2701 122.3469 122.4323 122.7003 122.9369 123.5792 123.5958 124.0288 124.0753 124.2246 124.4454 124.8557 125.5489 125.8318 125.9850 126.1495 126.3366 126.4620 126.6909 127.6991 127.8583 128.1810 128.2794 128.6349 129.0477 129.2202 129.2569 129.4989 129.5728 129.8108 129.9252 130.0806 130.2950 130.3447 130.6020 130.8207 131.0294 131.2070 131.3163 131.5244 131.6622 131.7943 132.0952 132.3530 132.4596 132.8976 132.9563 133.3345 133.5807 133.8237 134.4309 134.9068 135.0433 135.1921 135.2818 135.3361 135.8182 136.1594 136.5230 136.7277 137.0710 137.2610 137.6541 138.1318 138.4509 138.6178 138.6319 138.7478 138.8831 139.5326 139.7455 139.7825 140.2934 140.8355 141.0162 141.3542 141.5624 141.9914 142.5623 143.1966 143.3486 143.8405 144.1273 144.2234 144.3204 144.4038 144.6101 145.0282 145.2973 145.3581 145.8031 145.9579 146.4015 146.5780 146.8911 146.9888 147.5280 147.7316 147.9396 148.0256 148.1617 148.3655 148.6602 149.0902 149.2869 149.8185 149.9241 150.2448 150.3499 150.8185 151.1246 151.4501 151.7257 151.8707 152.4258 152.5943 152.9090 153.1960 153.5516 153.8123 154.3039 154.4797 154.9608 155.2297 155.8389 156.1728 156.5600 156.7215 156.9388 157.1633 157.9258 158.0910 158.8966 159.0865 159.6427 159.7122 160.1136 160.3904 161.1991 162.1494 162.3578 162.4738 163.3339 163.8103 164.2639 165.4014 167.0978 168.7566 169.9123 171.5943 172.0681 172.8925 173.5866 174.5647 176.1288 177.8363 178.2325 179.9819 180.7410 181.9707 185.2847 186.2244 187.1688 187.4296 189.1779 189.5582 192.1850 192.3152 193.4084 195.3650 196.0869 199.2627 202.2588 204.9148 206.7066 207.0487 221.3583 221.7062 222.4198 222.9601 222.9801 223.5583 225.7869 226.0119 227.9377 229.3039 294.5265 294.7974 295.7434 297.1671 308.5634 313.3395 609.2254 618.2702 619.7619 626.0521 629.2335 631.0724 631.9111 634.0723 634.2699 635.1236 635.5664 636.2792 636.6544 636.7806 639.3353 640.5131 643.0783 647.7068 650.7276 657.1836 658.0025 701.4708 707.6938 1200.3581 1210.3143 1215.3708 -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 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.056625 -0.062232 -0.286985 -0.450724 -0.332572 0.094015 0.022205 -0.066822 -0.268190 -0.265911 -0.201652 0.374310 0.041241 0.101407 0.046836 -0.261387 -0.226648 0.301101 -0.107876 -0.259211 0.295961 -0.258210 -0.197288 -0.116424 -0.142188 -0.189892 0.077195 0.096522 0.101158 0.091176 0.096642 0.092854 0.095660 0.101994 0.127806 0.121526 0.115472 0.137362 0.141426 0.157119 0.146067 0.145040 0.154559 0.157555 0.158940 0.157685 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 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 17.0566 17.0622 8.2870 8.4507 8.3326 5.9060 5.9778 6.0668 6.2682 6.2659 6.2017 5.6257 5.9588 5.8986 5.9532 6.2614 6.2266 5.6989 6.1079 6.2592 5.7040 6.2582 6.1973 6.1164 6.1422 6.1899 0.9228 0.9035 0.8988 0.9088 0.9034 0.9071 0.9043 0.8980 0.8722 0.8785 0.8845 0.8626 0.8586 0.8429 0.8539 0.8550 0.8454 0.8424 0.8411 0.8423 17.0000 17.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0566 -0.0622 -0.2870 -0.4507 -0.3326 0.0940 0.0222 -0.0668 -0.2682 -0.2659 -0.2017 0.3743 0.0412 0.1014 0.0468 -0.2614 -0.2266 0.3011 -0.1079 -0.2592 0.2960 -0.2582 -0.1973 -0.1164 -0.1422 -0.1899 0.0772 0.0965 0.1012 0.0912 0.0966 0.0929 0.0957 0.1020 0.1278 0.1215 0.1155 0.1374 0.1414 0.1571 0.1461 0.1450 0.1546 0.1576 0.1589 0.1577 1.2692 1.2426 2.1150 2.0582 2.0637 3.7356 3.8881 3.7956 3.9055 3.9025 3.9031 4.2378 4.2108 3.7976 3.6162 3.9114 3.9758 3.6812 3.8888 4.0217 3.6858 4.0018 3.9121 3.8818 3.8908 3.9102 1.0509 1.0327 1.0007 1.0056 1.0024 1.0013 1.0183 1.0013 1.0197 0.9921 1.0090 1.0196 1.0035 0.9890 1.0067 1.0092 0.9984 0.9890 0.9902 0.9907 1.2692 1.2426 2.1150 2.0582 2.0637 3.7356 3.8881 3.7956 3.9055 3.9025 3.9031 4.2378 4.2108 3.7976 3.6162 3.9114 3.9758 3.6812 3.8888 4.0217 3.6858 4.0018 3.9121 3.8818 3.8908 3.9102 1.0509 1.0327 1.0007 1.0056 1.0024 1.0013 1.0183 1.0013 1.0197 0.9921 1.0090 1.0196 1.0035 0.9890 1.0067 1.0092 0.9984 0.9890 0.9902 0.9907 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.1856 1.1562 1.1684 0.8659 1.9272 0.9375 0.9454 0.9129 0.8524 0.9488 0.9462 0.9307 1.0411 0.9892 1.0217 1.0061 0.9935 0.9891 0.9868 0.9948 0.9855 0.9886 1.8566 0.9502 0.9303 0.9687 1.0155 1.3336 1.3913 1.3710 0.9764 1.4245 0.9880 1.3823 1.4372 0.9816 0.9834 1.3761 1.3484 1.4330 0.9853 1.4202 0.9705 1.4050 0.9784 1.4145 0.9755 0.9820 0 12 1 12 2 11 2 13 3 11 4 17 4 20 5 6 5 7 5 8 5 9 6 7 6 10 6 26 7 11 7 27 8 28 8 29 8 30 9 31 9 32 9 33 10 12 10 34 13 14 13 35 13 36 14 15 14 16 15 17 15 37 16 18 16 38 17 19 18 19 18 39 19 40 20 21 20 22 21 23 21 41 22 24 22 42 23 25 23 43 24 25 24 44 25 45 -0.022993662 -1958.473298290728 -17.21754 17.45489 0.23735 33.81885 -31.82050 1.99835 13.68035 -13.86274 -0.18239 2.02064 5.13606