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:-2.3412,.3862,3.0966;7.2207,-.1704,-1.4484;-2.9791,-1.593,-.9046;-3.4827,-1.6348,1.272;2.2494,1.138,1.3551;-3.6158,1.1103,-1.1001;-2.7794,2.1579,-1.0139;-3.3508,1.7883,-3.0789;-2.9785,-.8222,.2632;-3.0918,-2.9812,-.5548;-3.9726,.3335,.0689;-3.0362,-2.9441,.968;-1.5689,-.3219,.5668;-2.0016,-3.8031,-1.196;-1.2046,.2245,1.7975;-.5863,-.352,-.4176;.0782,.6786,2.0465;.6994,.1173,-.2065;1.0335,.6247,1.0408;-3.9648,.8727,-2.3442;-2.6293,2.564,-2.2324;3.3735,.7905,.6551;4.2081,1.8176,.2439;3.7185,-.535,.4274;5.4003,1.5231,-.3987;4.9032,-.83,-.228;5.7365,.2003,-.6364;-4.0711,-3.3325,-.8943;-3.9948,1.0092,.9208;-4.9742,-.0676,-.0829;-3.7039,-3.6614,1.4428;-2.0184,-3.1124,1.3403;-1.011,-3.4911,-.8621;-2.0401,-3.7386,-2.2836;-2.1316,-4.8527,-.927;-.8249,-.7482,-1.3945;.3398,1.0841,3.0154;1.416,.0831,-1.016;-4.6266,.0974,-2.6944;-2.0251,3.3986,-2.5463;3.9357,2.8481,.4329;3.0797,-1.3432,.7605;6.0538,2.3254,-.7133;5.1734,-1.8621,-.4059;-3.4249,1.8889,-4.0853; 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 2772.0536204772 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 5.995e-06 Time for diagonalization 0.557 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.058 sec Total time needed 1.647 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:-2.3412,.3862,3.0966;7.2207,-.1704,-1.4484;-2.9791,-1.593,-.9046;-3.4827,-1.6348,1.272;2.2494,1.138,1.3551;-3.6158,1.1103,-1.1001;-2.7794,2.1579,-1.0139;-3.3508,1.7883,-3.0789;-2.9785,-.8222,.2632;-3.0918,-2.9812,-.5548;-3.9726,.3335,.0689;-3.0362,-2.9441,.968;-1.5689,-.3219,.5668;-2.0016,-3.8031,-1.196;-1.2046,.2245,1.7975;-.5863,-.352,-.4176;.0782,.6786,2.0465;.6994,.1173,-.2065;1.0335,.6247,1.0408;-3.9648,.8727,-2.3442;-2.6293,2.564,-2.2324;3.3735,.7905,.6551;4.2081,1.8176,.2439;3.7185,-.535,.4274;5.4003,1.5231,-.3987;4.9032,-.83,-.228;5.7365,.2003,-.6364;-4.0711,-3.3325,-.8943;-3.9948,1.0092,.9208;-4.9742,-.0676,-.0829;-3.7039,-3.6614,1.4428;-2.0184,-3.1124,1.3403;-1.011,-3.4911,-.8621;-2.0401,-3.7386,-2.2836;-2.1316,-4.8527,-.927;-.8249,-.7482,-1.3945;.3398,1.0841,3.0154;1.416,.0831,-1.016;-4.6266,.0974,-2.6944;-2.0251,3.3986,-2.5463;3.9357,2.8481,.4329;3.0797,-1.3432,.7605;6.0538,2.3254,-.7133;5.1734,-1.8621,-.4059;-3.4249,1.8889,-4.0853; 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 4 cpcm smd true smdsolvent "1-OCTANOL" 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:-2.3412,.3862,3.0966;7.2207,-.1704,-1.4484;-2.9791,-1.593,-.9046;-3.4827,-1.6348,1.272;2.2494,1.138,1.3551;-3.6158,1.1103,-1.1001;-2.7794,2.1579,-1.0139;-3.3508,1.7883,-3.0789;-2.9785,-.8222,.2632;-3.0918,-2.9812,-.5548;-3.9726,.3335,.0689;-3.0362,-2.9441,.968;-1.5689,-.3219,.5668;-2.0016,-3.8031,-1.196;-1.2046,.2245,1.7975;-.5863,-.352,-.4176;.0782,.6786,2.0465;.6994,.1173,-.2065;1.0335,.6247,1.0408;-3.9648,.8727,-2.3442;-2.6293,2.564,-2.2324;3.3735,.7905,.6551;4.2081,1.8176,.2439;3.7185,-.535,.4274;5.4003,1.5231,-.3987;4.9032,-.83,-.228;5.7365,.2003,-.6364;-4.0711,-3.3325,-.8943;-3.9948,1.0092,.9208;-4.9742,-.0676,-.0829;-3.7039,-3.6614,1.4428;-2.0184,-3.1124,1.3403;-1.011,-3.4911,-.8621;-2.0401,-3.7386,-2.2836;-2.1316,-4.8527,-.927;-.8249,-.7482,-1.3945;.3398,1.0841,3.0154;1.416,.0831,-1.016;-4.6266,.0974,-2.6944;-2.0251,3.3986,-2.5463;3.9357,2.8481,.4329;3.0797,-1.3432,.7605;6.0538,2.3254,-.7133;5.1734,-1.8621,-.4059;-3.4249,1.8889,-4.0853; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2523 GEPOL Volume 2770.0783 GEPOL Surface-area 1490.1536 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.0s -2045.14862965 2772.05362048 -4817.20225012 -8291.90006339 3474.69781327 -0.10664277 -4084.18529480 2039.03666515 2.00299748 105.000004883291 105.000004883291 210.000009766582 -150.072207930877 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 -2765.5604 -2765.4345 -525.0498 -524.3238 -524.2071 -396.6220 -395.8520 -394.7191 -283.5609 -283.5578 -282.8685 -282.1483 -282.0227 -281.9038 -281.6979 -281.6560 -281.4905 -281.2354 -280.5485 -280.3878 -280.3423 -280.3230 -280.2813 -280.2519 -280.1993 -280.1783 -279.5301 -260.8366 -260.7068 -199.6733 -199.5403 -199.4389 -199.4231 -199.3069 -199.3000 -35.0322 -33.9840 -33.4331 -31.1301 -30.5426 -28.2257 -28.0989 -27.8828 -26.6146 -26.2755 -25.8858 -24.5412 -24.4118 -24.2198 -23.6524 -23.2753 -22.5838 -22.2823 -21.4005 -21.1537 -20.5462 -20.4393 -20.2527 -20.0734 -19.4111 -19.0751 -18.2610 -18.1998 -18.0093 -17.4492 -17.2125 -17.1210 -16.7725 -16.5559 -16.4281 -16.3622 -15.8932 -15.3976 -15.3646 -15.2786 -14.9106 -14.8634 -14.7681 -14.7182 -14.6252 -14.4783 -14.3746 -14.0404 -13.7219 -13.6003 -13.3729 -13.2666 -13.0440 -12.8902 -12.7505 -12.7253 -12.5978 -12.5620 -12.0478 -12.0264 -11.7631 -11.5189 -11.4212 -11.3935 -10.5590 -10.3975 -9.9565 -9.6591 -9.4695 -8.7179 0.7245 0.8405 0.9815 1.3228 1.4509 1.6512 2.7642 2.8776 2.9458 3.2646 3.4356 3.7250 3.8810 4.0719 4.1617 4.2591 4.3783 4.4867 4.5506 4.6589 4.6790 4.8714 4.9765 5.0031 5.1362 5.2005 5.2926 5.4150 5.5655 5.6715 5.7089 5.8377 5.8787 5.9635 6.2354 6.2598 6.4957 6.6397 6.9150 6.9475 7.1165 7.2838 7.3196 7.4495 7.5158 7.5603 7.7332 7.8646 7.9192 7.9983 8.1180 8.3333 8.4019 8.4864 8.6002 8.6265 8.6886 8.7130 8.8742 9.1313 9.2893 9.4259 9.4646 9.5597 9.7282 9.8497 9.9290 9.9742 10.1514 10.2313 10.2794 10.4357 10.5187 10.6085 10.7381 10.8606 10.9965 11.0259 11.2030 11.2452 11.2965 11.4094 11.5252 11.6313 11.6905 11.7663 11.9401 11.9708 12.0565 12.1067 12.1983 12.2991 12.4376 12.5431 12.5888 12.6493 12.7801 12.8227 12.9154 13.0839 13.0996 13.2914 13.3067 13.4046 13.5885 13.6308 13.7161 13.7834 13.8318 13.9163 13.9583 14.1103 14.1648 14.2299 14.3242 14.3595 14.6232 14.6500 14.6760 14.7831 14.8319 14.9615 15.2109 15.2722 15.3417 15.4388 15.5755 15.6563 15.8279 15.9707 16.0739 16.1511 16.3436 16.5275 16.5507 16.7746 16.9476 17.0346 17.0830 17.1997 17.3332 17.4692 17.6157 17.7391 17.8127 17.9796 18.2201 18.2739 18.4232 18.4848 18.6849 18.7441 19.0739 19.1314 19.3543 19.5333 19.6443 19.7117 19.8381 19.8738 20.0031 20.0787 20.3226 20.3933 20.5811 20.6689 20.7339 20.8284 20.9942 21.0071 21.1826 21.5289 21.7309 21.8685 22.1003 22.2754 22.4088 22.5075 22.6010 22.6834 22.7797 22.8928 22.9950 23.1417 23.1901 23.3902 23.4437 23.6334 23.7049 23.8233 24.1182 24.2681 24.4558 24.5934 24.7522 24.9433 25.0626 25.2239 25.3244 25.5997 25.6295 25.7644 25.8647 26.0037 26.2606 26.3674 26.5322 26.6607 26.8038 26.8969 27.0315 27.4499 27.6074 27.7174 27.7279 27.8482 28.1662 28.2173 28.3619 28.5628 28.7008 28.7386 28.9018 29.0070 29.1488 29.3048 29.4057 29.5666 29.7590 29.9491 30.0134 30.0848 30.2142 30.3820 30.6368 30.6897 30.7523 30.9086 31.1807 31.5269 31.7846 31.7926 31.8910 32.0250 32.1229 32.3176 32.5033 32.5199 32.6960 32.9037 33.0655 33.2404 33.3499 33.4818 33.6709 33.7127 34.1183 34.1814 34.4285 34.6775 34.8024 35.0761 35.1306 35.3227 35.3591 35.5066 35.5377 35.8048 36.0332 36.0966 36.3429 36.3620 36.4825 36.5833 36.7511 36.7784 36.9200 37.0234 37.1510 37.3716 37.4496 37.5477 37.6967 37.9197 38.0959 38.2485 38.4259 38.6900 38.8039 39.0059 39.0728 39.1240 39.1970 39.6145 39.7956 39.8846 39.9261 39.9917 40.0832 40.2857 40.3172 40.6957 40.7577 41.0066 41.0983 41.2449 41.5992 41.6934 41.8278 41.9053 42.0376 42.2104 42.3633 42.5038 42.7027 42.7270 42.7792 42.9925 43.1477 43.2964 43.4212 43.4729 43.5423 43.7083 43.8946 44.0656 44.2115 44.3057 44.3453 44.5683 44.8431 44.9638 45.1284 45.3102 45.3791 45.6189 45.6846 45.9420 45.9907 46.2423 46.3180 46.5013 46.6177 46.7496 46.9267 47.1711 47.3972 47.5794 47.6055 47.6887 47.8669 48.1664 48.2670 48.4427 48.5783 48.8147 48.8980 49.1249 49.1761 49.3522 49.5850 50.0481 50.3883 50.4683 50.5859 50.7115 50.8077 51.0095 51.2834 51.4547 51.7742 51.8192 52.0068 52.1650 52.4148 52.4836 52.5809 52.7422 53.1158 53.1724 53.2759 53.3887 53.7226 53.8381 54.2210 54.3110 54.4758 54.8316 54.8527 55.0101 55.2471 55.3485 55.7265 55.8749 56.0547 56.2070 56.3866 56.8001 56.8763 57.0073 57.0817 57.4995 57.5627 57.7803 58.1674 58.4290 58.4994 58.8000 59.0149 59.2976 59.4081 59.4659 59.6331 59.7458 60.0531 60.2229 60.4435 60.5076 60.7459 61.1951 61.2362 61.3736 61.7572 61.8044 62.1084 62.2707 62.5428 62.7140 62.7669 62.9659 63.1300 63.2700 63.7079 63.8648 64.0074 64.0735 64.2847 64.4126 64.5430 64.7168 64.8893 64.9278 65.1758 65.5138 65.7188 65.8027 65.9385 66.0669 66.2311 66.4258 66.6419 66.8282 67.0891 67.2766 67.3402 67.7119 67.8678 67.9380 68.2190 68.5341 68.9273 69.0188 69.1723 69.3581 69.6597 70.1529 70.5394 70.7187 71.2244 71.4018 72.1423 72.3746 72.5061 72.7443 73.1519 73.2722 73.3307 73.5904 73.7784 74.0946 74.2343 74.6598 74.9026 75.1534 75.2109 75.3134 75.5826 75.8610 76.0829 76.1440 76.4398 76.5087 76.7240 76.9797 77.0315 77.1710 77.3962 77.5685 77.7341 77.8147 78.1983 78.2445 78.5047 78.6032 78.7405 78.9073 79.0429 79.0969 79.1967 79.2848 79.4036 79.5863 79.7853 80.0749 80.1377 80.3449 80.4247 80.6563 80.8000 80.9468 81.1445 81.2358 81.3841 81.6208 81.6739 81.8452 81.9660 82.0476 82.1898 82.2839 82.3202 82.5238 82.5796 82.8163 82.9706 83.1494 83.2941 83.3825 83.4830 83.7060 83.8393 83.9790 84.0658 84.2463 84.5234 84.5631 84.7320 84.8903 84.9561 85.0815 85.3119 85.4937 85.5852 85.6623 85.8402 85.9652 85.9904 86.1596 86.3818 86.5482 86.7333 86.8134 86.9753 87.1395 87.3298 87.5424 87.6885 87.7283 87.8939 88.0623 88.2532 88.3261 88.4217 88.6605 88.8321 88.9183 89.1328 89.2098 89.2878 89.3674 89.7669 89.8323 89.8979 90.0292 90.1046 90.2136 90.4340 90.5683 90.7806 90.9441 91.1502 91.4078 91.5683 91.6119 91.6618 91.7361 91.8990 91.9874 92.2118 92.3352 92.3887 92.5845 92.7784 92.8583 93.0503 93.2468 93.3466 93.6825 93.7407 93.9711 94.1058 94.2567 94.3429 94.4602 94.6383 94.9768 95.1458 95.3529 95.4215 95.6079 95.6794 95.9208 96.0318 96.1242 96.4011 96.4948 96.5487 96.5970 96.9562 97.0242 97.1223 97.3041 97.4836 97.5219 97.5581 97.6973 97.8825 98.0080 98.3373 98.4844 98.7681 98.7950 98.9481 99.0410 99.1472 99.2635 99.4884 99.6996 99.9522 100.0719 100.2799 100.3592 100.4699 100.6861 100.7857 101.0523 101.2725 101.6049 101.6697 101.8093 101.9828 102.0140 102.3416 102.4099 102.8524 103.0413 103.0845 103.1840 103.4518 103.6373 103.8379 103.9105 104.2016 104.2411 104.5960 104.7537 104.9692 105.0952 105.2878 105.4172 105.4584 105.4809 105.7073 105.7911 105.9622 106.0449 106.1328 106.2657 106.4137 106.6698 106.7048 106.8052 106.9729 107.2159 107.3563 107.6264 107.6882 107.9064 108.1524 108.3564 108.5610 108.6618 108.7867 108.8094 108.9660 109.1804 109.3627 109.5819 109.6837 109.9413 110.2601 110.4234 110.5043 110.9248 111.0488 111.3592 111.4762 111.8454 111.8853 112.0309 112.3278 112.3753 112.7166 112.8506 113.0088 113.1690 113.3262 113.4188 113.6983 113.9738 113.9967 114.0689 114.3228 114.4394 114.5998 114.8005 115.0556 115.3190 115.3757 115.4595 115.5952 115.9070 116.0465 116.1191 116.6140 116.7489 116.8869 117.1188 117.3249 117.4695 117.5660 117.6617 117.7997 118.1555 118.2344 118.3639 118.7006 118.7781 118.9103 119.0915 119.2628 119.3264 119.4428 119.7557 119.8932 120.2336 120.3009 120.4416 120.6393 120.7391 120.8249 120.9123 121.0355 121.5492 121.5791 121.6609 121.8209 122.3026 122.9081 123.0775 123.3604 123.5848 124.1937 124.4139 124.7475 125.0719 125.4146 125.6212 125.8629 125.9714 126.0786 126.3831 126.4529 126.7750 126.9611 127.1458 127.7879 127.8898 128.1463 128.4908 128.6177 129.0771 129.2879 129.5357 129.8903 129.9775 130.0523 130.4530 130.5929 130.7430 131.2173 131.3327 131.4431 131.6165 131.6479 131.8017 131.9314 132.2596 132.3451 132.6991 132.7618 133.1497 133.3410 133.4599 133.8474 134.1254 134.2318 134.6416 134.8395 135.1979 135.4535 135.6351 135.9111 136.0715 136.1536 136.6028 136.8300 136.9406 137.2233 137.5097 137.7471 137.9340 138.0028 138.1811 138.4400 138.7226 138.9904 139.1278 139.2434 139.7229 140.0460 140.4430 141.1678 141.4972 141.8988 142.2175 142.5064 142.8200 142.9688 143.2948 143.5719 143.8219 144.2662 144.4035 144.5868 144.7661 145.2008 145.9506 146.2877 146.5403 146.7407 147.1140 147.2218 147.3011 147.6114 147.7167 147.7942 147.8192 148.1438 148.2504 148.4574 148.8193 149.2862 149.5221 149.8211 150.0764 150.2591 150.7910 151.1810 151.6183 151.7281 152.3261 152.4950 152.9242 153.1771 153.2391 153.3889 154.1887 154.3222 154.5721 154.8093 155.3262 155.5156 155.7182 155.9564 156.1667 156.5243 156.8314 157.0229 157.1228 157.2194 157.3258 157.6290 157.9143 158.4564 159.0220 159.3714 160.1439 160.1735 160.4278 161.9219 162.5099 163.2292 163.8810 164.4939 165.3410 166.3580 167.1985 167.7406 168.5824 168.9807 170.2512 170.8801 171.1653 171.5656 172.2670 172.5733 173.4881 174.1791 174.5258 176.5128 178.0541 180.0757 182.4728 186.0442 187.0086 187.6630 188.2409 189.0105 190.4260 190.5628 190.9696 193.0780 194.3569 194.8357 195.0640 197.9902 201.2840 201.6565 203.2177 204.8081 206.5473 208.4255 221.4719 222.6888 222.7433 223.3330 224.2533 224.5257 227.1172 228.1545 229.4580 230.0991 294.7705 295.5105 297.2746 299.5667 312.3721 313.1487 613.9578 614.9349 625.7023 628.3215 628.7196 631.3392 631.8614 633.8812 634.2938 635.3767 636.3524 636.4388 639.4596 640.8045 642.2366 646.7389 647.6089 653.4429 654.1167 712.0413 716.3058 879.7596 896.0020 900.7928 1213.9260 1214.6228 1218.1412 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 -0.072854 -0.094233 -0.417553 -0.357666 -0.316091 0.131212 -0.298726 -0.093436 0.627918 0.121879 -0.088112 0.017834 -0.187833 -0.281852 0.041812 -0.157765 -0.236151 -0.220805 0.312204 0.190033 0.157248 0.303599 -0.251230 -0.219358 -0.103233 -0.118580 0.060710 0.081154 0.144573 0.137145 0.118508 0.087399 0.084648 0.096364 0.104496 0.149954 0.127260 0.156201 0.216699 0.200296 0.148232 0.161870 0.145677 0.146254 0.244300 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 17.0729 17.0942 8.4176 8.3577 8.3161 6.8688 7.2987 7.0934 5.3721 5.8781 6.0881 5.9822 6.1878 6.2819 5.9582 6.1578 6.2362 6.2208 5.6878 5.8100 5.8428 5.6964 6.2512 6.2194 6.1032 6.1186 5.9393 0.9188 0.8554 0.8629 0.8815 0.9126 0.9154 0.9036 0.8955 0.8500 0.8727 0.8438 0.7833 0.7997 0.8518 0.8381 0.8543 0.8537 0.7557 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 -0.0729 -0.0942 -0.4176 -0.3577 -0.3161 0.1312 -0.2987 -0.0934 0.6279 0.1219 -0.0881 0.0178 -0.1878 -0.2819 0.0418 -0.1578 -0.2362 -0.2208 0.3122 0.1900 0.1572 0.3036 -0.2512 -0.2194 -0.1032 -0.1186 0.0607 0.0812 0.1446 0.1371 0.1185 0.0874 0.0846 0.0964 0.1045 0.1500 0.1273 0.1562 0.2167 0.2003 0.1482 0.1619 0.1457 0.1463 0.2443 1.2502 1.2085 1.9652 2.0120 2.0999 3.4336 2.8883 3.5658 3.8241 3.9445 3.8124 3.9318 3.5481 3.9561 3.9850 3.8812 4.1350 3.9989 3.7793 3.9240 3.9315 3.6769 4.0514 3.9788 3.9445 3.9522 3.8605 1.0047 1.0228 1.0170 0.9947 1.0047 1.0029 1.0040 1.0065 1.0205 1.0283 0.9984 0.9758 0.9775 1.0060 0.9937 1.0022 1.0031 0.9671 1.2502 1.2085 1.9652 2.0120 2.0999 3.4336 2.8883 3.5658 3.8241 3.9445 3.8124 3.9318 3.5481 3.9561 3.9850 3.8812 4.1350 3.9989 3.7793 3.9240 3.9315 3.6769 4.0514 3.9788 3.9445 3.9522 3.8605 1.0047 1.0228 1.0170 0.9947 1.0047 1.0029 1.0040 1.0065 1.0205 1.0283 0.9984 0.9758 0.9775 1.0060 0.9937 1.0022 1.0031 0.9671 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.0751 0.1015 1.0089 0.8854 0.9505 1.0289 0.9525 0.9933 0.9120 1.0397 0.8356 1.4416 1.6743 1.3418 1.2153 0.9238 0.9004 0.8949 0.9576 0.9640 0.9944 0.9915 0.9850 0.9687 1.0011 1.3024 1.2570 0.9827 0.9916 0.9848 1.4829 1.4801 0.9868 1.3970 0.9670 1.3566 0.9636 0.9388 0.9452 1.3910 1.3523 1.4328 0.9831 1.4353 0.9705 1.3720 0.9781 1.3749 0.9751 0 14 0 16 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 -0.025393874 -2045.174023518828 -20.72032 14.07218 -6.64814 -12.84085 13.78494 0.94409 -11.64460 6.32428 -5.32032 8.56708 21.77579