Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl O O O 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 H H H H 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:-1.8959,-1.1776,3.2076;6.6384,1.9693,-2.2587;-3.1579,-1.1157,-1.1416;-3.4261,-2.1698,.8328;2.6207,-.3749,1.3006;-3.3205,1.4068,.028;-2.2949,2.1586,.47;-2.9952,2.8598,-1.4688;-2.9281,-1.0069,.2361;-3.7161,-2.4022,-1.4324;-3.7351,.2126,.7331;-4.3206,-2.7768,-.0915;-1.4435,-.8588,.5263;-2.661,-3.3677,-1.9275;-.9039,-.9054,1.8115;-.5538,-.6243,-.5166;.4474,-.729,2.047;.8054,-.4506,-.3136;1.3043,-.4998,.9791;-3.7445,1.8152,-1.1466;-2.1131,3.0436,-.4559;3.514,.1846,.4197;3.3144,1.4485,-.1183;4.6691,-.5286,.1444;4.2779,1.996,-.9499;5.641,.0243,-.6754;5.4339,1.28,-1.2222;-4.4851,-2.2591,-2.1927;-3.604,.3938,1.7962;-4.7965,.0586,.5404;-5.3352,-2.3824,.0226;-4.3372,-3.8498,.0965;-2.1475,-2.9702,-2.8032;-3.1313,-4.3071,-2.2197;-1.9158,-3.5885,-1.1617;-.9224,-.5754,-1.5305;.841,-.773,3.054;1.4489,-.2859,-1.1667;-4.5546,1.4025,-1.7249;-1.3744,3.827,-.4375;2.4192,2.0146,.1058;4.8183,-1.5107,.5738;4.1254,2.9798,-1.3719;6.545,-.5301,-.8867;-3.0805,3.415,-2.3133; 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 1525 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 210 Dim 1111 ENuc 2780.7458261698 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 5.873e-06 Time for diagonalization 0.356 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.666 sec Total time needed 1.032 sec 17 17 8 8 8 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 1 1 1 1 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:-1.8959,-1.1776,3.2076;6.6384,1.9693,-2.2587;-3.1579,-1.1157,-1.1416;-3.4261,-2.1698,.8328;2.6207,-.3749,1.3005;-3.3205,1.4068,.028;-2.2949,2.1586,.47;-2.9952,2.8598,-1.4688;-2.9281,-1.0069,.2361;-3.7161,-2.4022,-1.4324;-3.7351,.2126,.7331;-4.3206,-2.7768,-.0915;-1.4435,-.8588,.5263;-2.661,-3.3677,-1.9275;-.9039,-.9054,1.8115;-.5538,-.6243,-.5166;.4474,-.729,2.047;.8054,-.4506,-.3136;1.3043,-.4998,.9791;-3.7445,1.8152,-1.1466;-2.1131,3.0436,-.4559;3.514,.1846,.4197;3.3144,1.4485,-.1183;4.6691,-.5286,.1444;4.2779,1.996,-.9499;5.641,.0243,-.6754;5.4339,1.28,-1.2222;-4.4851,-2.2591,-2.1927;-3.604,.3938,1.7962;-4.7965,.0586,.5404;-5.3352,-2.3824,.0226;-4.3372,-3.8498,.0965;-2.1475,-2.9702,-2.8032;-3.1313,-4.3071,-2.2197;-1.9158,-3.5885,-1.1617;-.9224,-.5754,-1.5305;.841,-.773,3.054;1.4489,-.2859,-1.1667;-4.5546,1.4025,-1.7249;-1.3744,3.827,-.4375;2.4192,2.0146,.1058;4.8183,-1.5107,.5738;4.1254,2.9798,-1.3719;6.545,-.5301,-.8867;-3.0805,3.415,-2.3133; 1 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 5 cpcm smd true smdsolvent "WATER" 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:-1.8959,-1.1776,3.2076;6.6384,1.9693,-2.2587;-3.1579,-1.1157,-1.1416;-3.4261,-2.1698,.8328;2.6207,-.3749,1.3006;-3.3205,1.4068,.028;-2.2949,2.1586,.47;-2.9952,2.8598,-1.4688;-2.9281,-1.0069,.2361;-3.7161,-2.4022,-1.4324;-3.7351,.2126,.7331;-4.3206,-2.7768,-.0915;-1.4435,-.8588,.5263;-2.661,-3.3677,-1.9275;-.9039,-.9054,1.8115;-.5538,-.6243,-.5166;.4474,-.729,2.047;.8054,-.4506,-.3136;1.3043,-.4998,.9791;-3.7445,1.8152,-1.1466;-2.1131,3.0436,-.4559;3.514,.1846,.4197;3.3144,1.4485,-.1183;4.6691,-.5286,.1444;4.2779,1.996,-.9499;5.641,.0243,-.6754;5.4339,1.28,-1.2222;-4.4851,-2.2591,-2.1927;-3.604,.3938,1.7962;-4.7965,.0586,.5404;-5.3352,-2.3824,.0226;-4.3372,-3.8498,.0965;-2.1475,-2.9702,-2.8032;-3.1313,-4.3071,-2.2197;-1.9158,-3.5885,-1.1617;-.9224,-.5754,-1.5305;.841,-.773,3.054;1.4489,-.2859,-1.1667;-4.5546,1.4025,-1.7249;-1.3744,3.827,-.4375;2.4192,2.0146,.1058;4.8183,-1.5107,.5738;4.1254,2.9798,-1.3719;6.545,-.5301,-.8867;-3.0805,3.415,-2.3133; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 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 2531 GEPOL Volume 2756.6928 GEPOL Surface-area 1482.7347 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -2045.14194976 2780.74582617 -4825.88777593 -8309.23498871 3483.34721278 -0.12479389 -4084.15575609 2039.01380632 2.00300544 104.999944236638 104.999944236638 209.999888473275 -150.068158528844 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4083 -2765.3099 -524.8626 -524.1107 -523.9958 -396.1905 -395.4001 -394.3286 -283.3336 -283.1176 -282.4587 -281.9440 -281.8277 -281.7186 -281.5108 -281.2808 -281.2283 -280.9730 -280.3641 -280.1726 -280.1590 -280.1480 -280.0836 -280.0798 -280.0336 -279.9510 -279.1978 -260.6857 -260.5829 -199.5215 -199.4157 -199.2874 -199.2736 -199.1834 -199.1764 -34.5912 -33.6790 -33.1857 -30.8747 -30.1059 -27.9890 -27.7616 -27.7196 -26.4393 -26.1078 -25.5931 -24.2782 -24.0626 -24.0469 -23.4466 -23.0939 -22.2126 -21.9309 -21.1460 -20.7853 -20.3875 -20.1877 -20.0617 -19.7287 -19.2087 -18.8582 -17.9929 -17.8071 -17.7002 -17.1986 -16.8678 -16.6452 -16.4028 -16.2537 -16.1149 -15.9913 -15.5879 -15.4953 -15.1943 -15.1324 -14.8689 -14.6399 -14.5969 -14.4542 -14.3655 -14.2082 -13.9904 -13.6834 -13.4277 -13.3230 -13.1312 -13.0561 -12.8514 -12.6543 -12.5639 -12.4669 -12.3892 -12.3193 -11.9225 -11.7152 -11.5382 -11.2686 -11.2009 -11.1575 -10.4497 -10.0139 -9.7897 -9.4609 -9.2701 -8.5695 1.0457 1.1405 1.2018 1.5072 1.6817 1.9905 2.9621 3.0255 3.2632 3.6005 3.7873 3.9782 4.2130 4.2882 4.4651 4.5500 4.5926 4.7174 4.7692 4.9117 4.9482 5.0188 5.2018 5.3010 5.4311 5.4670 5.5025 5.6767 5.9006 5.9304 6.0265 6.2076 6.2693 6.4258 6.4548 6.6273 6.9180 6.9973 7.1098 7.2323 7.3545 7.4380 7.5374 7.6847 7.7975 7.9341 7.9698 8.0234 8.2267 8.3721 8.4442 8.5529 8.5838 8.7074 8.8008 8.8702 8.9710 9.0759 9.1222 9.2678 9.3617 9.4631 9.7504 9.8434 9.9154 10.1132 10.1779 10.3121 10.3933 10.4387 10.6037 10.6272 10.7318 10.8611 11.0397 11.0992 11.1694 11.2854 11.3369 11.4260 11.5729 11.6718 11.8406 11.9030 11.9398 12.0968 12.1229 12.2342 12.2628 12.3911 12.4361 12.5040 12.5351 12.6837 12.8304 13.0416 13.0557 13.1452 13.2162 13.2908 13.3591 13.5472 13.5718 13.6680 13.7667 13.7966 13.9164 13.9733 14.0806 14.2638 14.2768 14.4591 14.4797 14.5846 14.7505 14.7556 14.8159 14.9341 14.9459 15.0126 15.2221 15.3683 15.5214 15.5433 15.6520 15.7588 15.8542 15.9439 16.1583 16.2708 16.4240 16.5291 16.6751 16.7731 16.9319 17.0517 17.1388 17.2094 17.2930 17.4195 17.6445 17.7834 17.8542 17.8827 18.1147 18.2765 18.3183 18.5876 18.8223 18.9373 19.1726 19.3695 19.4266 19.4802 19.6248 19.7238 19.8742 20.0433 20.0641 20.1336 20.3210 20.5423 20.5933 20.7127 20.7575 20.9747 21.0144 21.1805 21.2279 21.4276 21.5634 21.7510 21.9485 22.2546 22.3528 22.5154 22.6249 22.7605 22.8655 22.9261 22.9736 23.2362 23.2441 23.3120 23.4324 23.5527 23.6622 23.9045 23.9882 24.3484 24.4245 24.7792 24.8828 25.0990 25.2108 25.3819 25.4150 25.5572 25.5818 25.8497 25.9583 26.0104 26.3167 26.3573 26.4012 26.5960 26.8546 27.0367 27.1432 27.2486 27.3359 27.4567 27.6619 27.9457 28.1054 28.3840 28.4693 28.5437 28.5898 28.7665 28.8449 28.9944 29.1338 29.2646 29.2835 29.5478 29.6112 29.8845 29.9815 30.1037 30.2424 30.3475 30.4556 30.5609 30.8822 30.9568 31.1440 31.3471 31.4094 31.6087 31.7234 31.8856 32.1493 32.2217 32.4265 32.5417 32.7077 32.8600 32.9630 33.2251 33.2719 33.4578 33.5395 33.7257 33.9658 34.1305 34.2618 34.5668 34.7396 34.8844 35.0731 35.0996 35.4116 35.5446 35.6472 35.8744 35.9128 36.1045 36.2149 36.3611 36.4942 36.5860 36.7959 36.9790 37.0407 37.2193 37.2987 37.3708 37.5793 37.6482 37.7600 37.9120 37.9440 38.3013 38.3646 38.5483 38.6041 38.8115 38.9515 39.1667 39.2339 39.4425 39.6811 39.7964 39.9186 39.9846 40.1014 40.2325 40.4024 40.6196 40.6412 40.9305 41.2417 41.3831 41.4686 41.7441 41.9432 42.0074 42.1467 42.2705 42.5369 42.6875 42.8816 42.9215 42.9465 43.0873 43.2448 43.4394 43.5755 43.6846 43.7826 43.8923 43.9679 44.0344 44.2199 44.2330 44.4869 44.6269 44.7783 44.8138 45.0324 45.1783 45.4693 45.5592 45.7760 45.8316 46.0928 46.1742 46.3764 46.4924 46.6367 46.7581 46.8599 47.0343 47.2045 47.4097 47.5322 47.7746 47.9113 48.0261 48.1823 48.3844 48.4348 48.5665 48.6635 48.9644 49.0921 49.3638 49.4148 49.6641 49.7924 49.9879 50.4114 50.7428 50.9322 51.0585 51.1730 51.4392 51.4956 51.7274 51.9494 52.0445 52.2777 52.5412 52.6429 52.6842 52.8138 52.9502 53.1522 53.2959 53.4065 53.6651 53.9164 54.3012 54.4013 54.4440 54.6378 55.1344 55.1915 55.2860 55.4617 55.7601 55.8310 56.0852 56.1575 56.3530 56.4469 56.9531 57.0454 57.2980 57.5351 57.6528 57.8742 57.9939 58.3529 58.7420 59.2473 59.3469 59.3700 59.4957 59.6014 59.8454 59.9037 60.0783 60.3294 60.5829 60.8515 61.0732 61.2257 61.4524 61.6399 61.7912 61.9082 62.0451 62.3053 62.4651 62.6437 62.8786 63.0250 63.1588 63.2721 63.4021 63.4950 63.9495 64.1012 64.2936 64.3030 64.5780 64.6786 64.8811 64.9870 65.2153 65.4378 65.6586 65.7677 66.0337 66.0685 66.2458 66.3981 66.4963 66.7447 66.8898 67.0783 67.2183 67.6618 67.7899 67.9535 68.0817 68.2038 68.5212 68.9540 69.0252 69.4235 69.7419 70.0700 70.2009 70.8353 71.3085 71.6544 72.1207 72.3547 72.5571 72.6659 72.9029 73.1997 73.5229 73.5692 74.0055 74.0752 74.4395 74.6488 74.7485 75.0791 75.1814 75.4159 75.6600 76.0369 76.1571 76.3822 76.6345 76.6531 76.7761 77.0049 77.1663 77.2336 77.4470 77.5546 77.6925 77.9728 78.1646 78.3540 78.4539 78.7300 78.7682 79.0134 79.0625 79.1406 79.3261 79.4690 79.6356 79.7396 79.9611 80.1058 80.3235 80.3366 80.4557 80.6766 80.8925 81.0246 81.1234 81.3642 81.5904 81.6244 81.8584 82.1132 82.1893 82.2262 82.3362 82.4965 82.5837 82.6633 82.7725 82.9678 83.1005 83.1740 83.3519 83.5802 83.7014 83.8445 83.9318 83.9849 84.1480 84.4253 84.6690 84.8203 84.8763 85.0038 85.0657 85.1615 85.3010 85.4697 85.6147 85.9748 86.0366 86.1350 86.2780 86.3776 86.4470 86.6340 86.8965 86.9801 87.1007 87.2304 87.4094 87.6548 87.8927 87.9787 88.2555 88.4282 88.4612 88.5373 88.7471 88.8796 88.9210 89.0966 89.2113 89.3177 89.4118 89.4844 89.6745 89.8792 89.9523 90.0697 90.1810 90.2979 90.5085 90.5821 90.8005 90.9378 91.0560 91.1509 91.4134 91.4880 91.7220 91.9266 92.0816 92.1194 92.3157 92.3555 92.5243 92.6370 92.8447 92.9983 93.1246 93.2212 93.4338 93.6392 93.7079 93.8304 94.0550 94.1795 94.3304 94.3554 94.5719 94.8582 95.0930 95.4143 95.5784 95.8459 95.9556 96.0980 96.1739 96.2612 96.3070 96.5359 96.5729 96.7876 97.0023 97.3758 97.3925 97.5323 97.6635 97.7294 97.8096 97.9502 98.1156 98.3215 98.5592 98.6203 98.8068 98.8863 98.9855 99.2135 99.4184 99.5117 99.6060 99.7113 100.0075 100.1152 100.3166 100.3584 100.7314 100.8422 101.0500 101.2198 101.3373 101.5390 101.9195 102.0498 102.2201 102.3359 102.5020 102.6136 102.9287 103.1217 103.1730 103.4511 103.6566 103.6799 103.8019 104.0177 104.2207 104.4187 104.5801 104.7282 104.9641 105.2084 105.4743 105.4836 105.5451 105.7019 105.8934 106.0205 106.0236 106.0949 106.4189 106.5960 106.6440 106.7545 106.8412 107.0129 107.1861 107.2538 107.4020 107.8383 107.9084 108.1284 108.4142 108.5182 108.6337 108.7527 108.9181 108.9793 109.1666 109.2579 109.4444 109.5628 110.1556 110.2098 110.4783 110.5577 110.8034 111.0140 111.0487 111.3470 111.5322 111.8182 111.8301 112.1795 112.2546 112.3728 112.6624 112.7615 113.1348 113.2562 113.5291 113.5722 113.7581 114.0175 114.2026 114.3099 114.5281 114.7023 114.8772 114.9443 115.1575 115.4003 115.6134 115.7328 115.9031 115.9924 116.1599 116.2526 116.5867 116.7721 116.9133 117.1371 117.3420 117.5049 117.5990 117.7801 117.9245 118.0845 118.3345 118.3657 118.5777 118.8514 118.9855 119.0450 119.3278 119.4374 119.6083 119.7906 120.0030 120.0713 120.2588 120.5479 120.6521 120.8966 120.9895 121.0907 121.3180 121.4682 121.7479 121.8832 121.9704 122.1580 122.8684 123.1365 123.2334 123.6533 123.7968 124.4641 124.8171 125.0558 125.3196 125.5930 125.6865 126.2846 126.4459 126.6116 126.6965 126.9037 127.1393 127.3535 127.8785 127.9974 128.1473 128.2791 128.7220 129.2706 129.6167 129.8019 130.0813 130.3729 130.4137 130.6270 130.8394 131.0025 131.2400 131.5422 131.5705 131.6364 131.8128 132.0315 132.1373 132.4373 132.5816 132.8661 133.1057 133.2665 133.3849 133.7466 133.9797 134.2250 134.4301 134.6953 134.9558 135.0958 135.5436 135.6990 136.0948 136.1354 136.4130 136.4428 136.6329 137.0380 137.3292 137.5065 137.6366 137.8302 137.9879 138.2639 138.3418 138.6070 138.6600 139.0205 139.4074 139.8488 140.0426 140.4906 141.0651 141.4230 141.8411 142.4534 142.6629 142.8293 143.0326 143.0966 143.5783 143.6627 143.9167 144.2234 144.6436 144.6783 145.0975 145.6206 146.2174 146.5784 147.1015 147.3219 147.4030 147.4688 147.7365 147.8212 148.0149 148.0754 148.2489 148.4110 148.7778 149.2832 149.3847 149.5533 149.7868 150.0544 150.2607 150.4680 151.0861 151.3145 151.6669 151.8183 152.2335 152.7206 153.1377 153.2809 153.4607 153.9080 154.4975 154.7223 154.9899 155.1296 155.2265 155.8807 156.0168 156.2906 156.6199 156.9170 157.0179 157.1471 157.3087 157.4803 157.9094 157.9709 158.5002 158.5388 159.0198 159.4633 160.1615 160.5830 160.6485 162.4273 162.9796 163.8961 164.3411 165.3093 165.9536 166.7927 166.9669 168.3642 168.7848 169.0848 169.3483 169.5721 171.3746 171.7738 172.3914 172.5940 173.3131 174.5676 175.4097 175.8928 178.3544 180.3311 182.7886 186.1564 186.9626 187.5187 188.7639 189.1461 190.1828 190.4245 191.0012 194.1757 194.9545 194.9980 195.1776 198.8360 200.7554 201.6113 202.8246 205.1164 206.7496 208.4090 221.5944 222.8590 222.9879 223.4548 224.6557 224.7875 227.2354 228.3417 229.5762 230.2645 294.8949 295.5826 297.3954 299.6185 312.4870 313.3322 614.1242 614.9920 625.8659 627.8184 629.1067 631.9176 632.0421 633.6771 634.3745 635.6271 636.5063 636.6186 638.8092 641.2409 642.9026 647.2674 648.3927 653.6747 654.4393 712.1073 716.1498 880.1663 896.4310 900.9655 1213.6324 1214.7810 1218.3100 1.0000000 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 Cl Cl O O O 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 H H H H -0.077468 -0.098038 -0.437515 -0.382279 -0.325543 0.132532 -0.302790 -0.088526 0.666521 0.172924 -0.143387 0.010065 -0.175125 -0.306787 0.012319 -0.111853 -0.236119 -0.230102 0.321338 0.190371 0.157433 0.303005 -0.217936 -0.246120 -0.121713 -0.111333 0.066141 0.090115 0.142291 0.145224 0.094860 0.105287 0.094662 0.104273 0.094028 0.147877 0.128362 0.156481 0.218854 0.198655 0.163611 0.150889 0.147727 0.148283 0.248508 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 Cl Cl O O O 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 H H H H 17.0775 17.0980 8.4375 8.3823 8.3255 6.8675 7.3028 7.0885 5.3335 5.8271 6.1434 5.9899 6.1751 6.3068 5.9877 6.1119 6.2361 6.2301 5.6787 5.8096 5.8426 5.6970 6.2179 6.2461 6.1217 6.1113 5.9339 0.9099 0.8577 0.8548 0.9051 0.8947 0.9053 0.8957 0.9060 0.8521 0.8716 0.8435 0.7811 0.8013 0.8364 0.8491 0.8523 0.8517 0.7515 17.0000 17.0000 8.0000 8.0000 8.0000 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 1.0000 1.0000 1.0000 1.0000 -0.0775 -0.0980 -0.4375 -0.3823 -0.3255 0.1325 -0.3028 -0.0885 0.6665 0.1729 -0.1434 0.0101 -0.1751 -0.3068 0.0123 -0.1119 -0.2361 -0.2301 0.3213 0.1904 0.1574 0.3030 -0.2179 -0.2461 -0.1217 -0.1113 0.0661 0.0901 0.1423 0.1452 0.0949 0.1053 0.0947 0.1043 0.0940 0.1479 0.1284 0.1565 0.2189 0.1987 0.1636 0.1509 0.1477 0.1483 0.2485 1.2459 1.2047 1.9573 1.9897 2.0879 3.4308 2.8932 3.5658 3.7165 3.9183 3.9067 3.9892 3.5647 3.9508 4.0064 3.8308 4.1414 4.0031 3.7735 3.9242 3.9364 3.6615 3.9804 4.0524 3.9512 3.9437 3.8433 1.0008 1.0256 0.9997 0.9981 0.9928 1.0065 1.0081 1.0012 1.0260 1.0277 0.9993 0.9740 0.9786 0.9937 1.0045 1.0025 1.0012 0.9643 1.2459 1.2047 1.9573 1.9897 2.0879 3.4308 2.8932 3.5658 3.7165 3.9183 3.9067 3.9892 3.5647 3.9508 4.0064 3.8308 4.1414 4.0031 3.7735 3.9242 3.9364 3.6615 3.9804 4.0524 3.9512 3.9437 3.8433 1.0008 1.0256 0.9997 0.9981 0.9928 1.0065 1.0081 1.0012 1.0260 1.0277 0.9993 0.9740 0.9786 0.9937 1.0045 1.0025 1.0012 0.9643 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0735 1.0046 0.8185 0.9532 0.9716 0.9504 0.9899 0.8975 1.0394 0.8357 1.4424 1.6760 1.3408 1.2197 0.9212 0.9098 0.8540 0.9773 0.9471 0.9784 0.9991 0.9726 0.9980 0.9661 1.3289 1.2667 0.9932 0.9844 0.9851 1.4937 1.4739 0.9748 1.3948 0.9669 1.3597 0.9638 0.9391 0.9464 1.3499 1.3927 1.4357 0.9729 1.4300 0.9841 1.3712 0.9768 1.3700 0.9792 0 14 1 26 2 8 2 9 3 8 3 11 4 18 4 21 5 6 5 10 5 19 6 20 7 19 7 20 7 44 8 10 8 12 9 11 9 13 9 27 10 28 10 29 11 30 11 31 12 14 12 15 13 32 13 33 13 34 14 16 15 17 15 35 16 18 16 36 17 18 17 37 19 38 20 39 21 22 21 23 22 24 22 40 23 25 23 41 24 26 24 42 25 26 25 43 -0.025580095 -2045.167529857218 -24.89232 17.72059 -7.17173 -9.49396 12.78649 3.29253 -12.19135 8.57569 -3.61566 8.68029 22.06355