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:-2.4513,.26,-2.9302;7.0623,.8886,1.7246;-3.619,-1.6956,-.9643;-2.9001,-1.5833,1.1701;2.364,.2695,-1.7169;-3.1981,1.2663,1.1322;-3.483,1.1424,2.4415;-1.9429,2.6484,2.1203;-2.9473,-.8841,-.0388;-3.8525,-2.9789,-.3725;-3.7955,.3926,.1439;-3.8586,-2.6301,1.1037;-1.5275,-.5658,-.4841;-2.7852,-3.9791,-.766;-1.2225,-.058,-1.7482;-.4567,-.7613,.3831;.075,.2311,-2.1292;.8538,-.491,.0264;1.1177,.0067,-1.2406;-2.2609,2.1655,.9282;-2.712,1.9994,3.0286;3.4286,.4014,-.8572;4.5405,-.3921,-1.0846;3.4246,1.3465,.1587;5.6684,-.2388,-.2927;4.5455,1.4916,.9595;5.6595,.699,.7267;-4.8325,-3.3187,-.7104;-4.7938,.1334,.4933;-3.8955,.9523,-.7827;-4.842,-2.2856,1.439;-3.5296,-3.4431,1.7499;-1.8031,-3.7087,-.3745;-2.7105,-4.063,-1.8503;-3.0414,-4.9643,-.3754;-.6375,-1.1501,1.3745;.2833,.6202,-3.1171;1.6442,-.682,.739;-1.8484,2.4684,-.0209;-2.6779,2.188,4.0879;4.5348,-1.1228,-1.8829;2.5594,1.9737,.3309;6.5397,-.8533,-.4726;4.5463,2.2256,1.7535;-1.257,3.3727,2.3053; 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 2778.9381547484 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 5.687e-06 Time for diagonalization 0.361 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.447 sec Total time needed 0.813 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:-2.4513,.26,-2.9302;7.0623,.8886,1.7246;-3.619,-1.6956,-.9643;-2.9001,-1.5833,1.1701;2.364,.2695,-1.7169;-3.1981,1.2663,1.1322;-3.483,1.1424,2.4415;-1.9429,2.6484,2.1203;-2.9473,-.8841,-.0388;-3.8525,-2.9789,-.3725;-3.7955,.3926,.1439;-3.8586,-2.6301,1.1037;-1.5275,-.5658,-.4841;-2.7852,-3.9791,-.766;-1.2225,-.058,-1.7482;-.4567,-.7613,.3831;.075,.2311,-2.1292;.8538,-.491,.0264;1.1177,.0067,-1.2406;-2.2609,2.1655,.9282;-2.712,1.9994,3.0286;3.4286,.4014,-.8572;4.5405,-.3921,-1.0846;3.4246,1.3465,.1587;5.6684,-.2388,-.2927;4.5455,1.4916,.9595;5.6595,.699,.7267;-4.8325,-3.3187,-.7104;-4.7938,.1334,.4933;-3.8955,.9523,-.7827;-4.842,-2.2856,1.439;-3.5296,-3.4431,1.7499;-1.8031,-3.7087,-.3745;-2.7105,-4.063,-1.8503;-3.0414,-4.9643,-.3754;-.6375,-1.1501,1.3745;.2833,.6202,-3.1171;1.6442,-.682,.739;-1.8484,2.4684,-.0209;-2.6779,2.188,4.0879;4.5348,-1.1228,-1.8829;2.5594,1.9737,.3309;6.5397,-.8533,-.4726;4.5463,2.2256,1.7535;-1.257,3.3727,2.3053; 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:-2.4513,.26,-2.9302;7.0623,.8886,1.7246;-3.619,-1.6956,-.9643;-2.9001,-1.5833,1.1701;2.364,.2695,-1.7169;-3.1981,1.2663,1.1322;-3.483,1.1424,2.4415;-1.9429,2.6484,2.1203;-2.9473,-.8841,-.0388;-3.8525,-2.9789,-.3725;-3.7955,.3926,.1439;-3.8586,-2.6301,1.1037;-1.5275,-.5658,-.4841;-2.7852,-3.9791,-.766;-1.2225,-.058,-1.7482;-.4567,-.7613,.3831;.075,.2311,-2.1292;.8538,-.491,.0264;1.1177,.0067,-1.2406;-2.2609,2.1655,.9282;-2.712,1.9994,3.0286;3.4286,.4014,-.8572;4.5405,-.3921,-1.0846;3.4246,1.3465,.1587;5.6684,-.2388,-.2927;4.5455,1.4916,.9595;5.6595,.699,.7267;-4.8325,-3.3187,-.7104;-4.7938,.1334,.4933;-3.8955,.9523,-.7827;-4.842,-2.2856,1.439;-3.5296,-3.4431,1.7499;-1.8031,-3.7087,-.3745;-2.7105,-4.063,-1.8503;-3.0414,-4.9643,-.3754;-.6375,-1.1501,1.3745;.2833,.6202,-3.1171;1.6442,-.682,.739;-1.8484,2.4684,-.0209;-2.6779,2.188,4.0879;4.5348,-1.1228,-1.8829;2.5594,1.9737,.3309;6.5397,-.8533,-.4726;4.5463,2.2256,1.7535;-1.257,3.3727,2.3053; 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 2496 GEPOL Volume 2753.1509 GEPOL Surface-area 1481.3651 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.0s -2045.14233788 2778.93815475 -4824.08049263 -8304.27281470 3480.19232207 -0.12324245 -4084.15015973 2039.00782184 2.00300858 105.000174664336 105.000174664336 210.000349328673 -150.066713794050 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 -2765.4267 -2765.3152 -524.8717 -524.0912 -523.9706 -396.2012 -395.4073 -394.3217 -283.3369 -283.1345 -282.4546 -281.9634 -281.8582 -281.7131 -281.5219 -281.2815 -281.2028 -280.9757 -280.3949 -280.1868 -280.1789 -280.1651 -280.0971 -280.0853 -280.0468 -279.9650 -279.1920 -260.7036 -260.5882 -199.5396 -199.4210 -199.3053 -199.2914 -199.1887 -199.1817 -34.5910 -33.6745 -33.1986 -30.8545 -30.1063 -28.0416 -27.7714 -27.6997 -26.4513 -26.1142 -25.5811 -24.3241 -24.0649 -24.0144 -23.4669 -23.1189 -22.1504 -21.9666 -21.2603 -20.7394 -20.3508 -20.2480 -19.9507 -19.6615 -19.3574 -18.8530 -18.0072 -17.8263 -17.5446 -17.2809 -16.8851 -16.7323 -16.4549 -16.2671 -16.2303 -15.9065 -15.5733 -15.2269 -15.2175 -15.1510 -14.9079 -14.6758 -14.6206 -14.4501 -14.3816 -14.1898 -14.1459 -13.7184 -13.3839 -13.2775 -13.1487 -13.0205 -12.8903 -12.6820 -12.5220 -12.4673 -12.3903 -12.2947 -11.9443 -11.6784 -11.4423 -11.3256 -11.2732 -11.2012 -10.4587 -9.9909 -9.7975 -9.4499 -9.2801 -8.6107 1.0107 1.1021 1.2221 1.5016 1.6806 1.9586 2.9180 2.9821 3.2171 3.5184 3.9931 4.0428 4.1453 4.2956 4.4920 4.5900 4.6711 4.7228 4.7516 4.9599 5.0367 5.1306 5.1535 5.2861 5.3860 5.3911 5.4576 5.6414 5.8310 5.8614 5.9143 6.1368 6.2641 6.4022 6.4513 6.4750 6.6758 7.0425 7.0712 7.1574 7.3231 7.4574 7.6324 7.6380 7.8674 7.9648 8.0370 8.0702 8.2104 8.3322 8.3918 8.4494 8.6327 8.8097 8.8569 8.9052 8.9997 9.0660 9.2140 9.2477 9.3422 9.5666 9.7245 9.8532 10.0285 10.0834 10.0945 10.2661 10.2965 10.4066 10.5466 10.5713 10.7978 10.9716 10.9986 11.1080 11.2443 11.2521 11.3880 11.5291 11.6271 11.7770 11.8827 11.9389 12.0332 12.1040 12.1344 12.2563 12.3280 12.3437 12.4213 12.5406 12.6270 12.8049 12.8337 12.9117 12.9456 13.0622 13.1169 13.2327 13.3611 13.4116 13.5681 13.6757 13.8015 13.8888 13.9760 14.0926 14.1494 14.3333 14.4023 14.4666 14.4780 14.5583 14.6152 14.7644 14.8153 14.8826 15.0177 15.0905 15.1901 15.2472 15.4087 15.4882 15.5867 15.7078 15.7793 15.9982 16.1931 16.2195 16.3438 16.4789 16.5353 16.8125 16.8736 17.0173 17.1597 17.2153 17.2917 17.3766 17.5542 17.6669 17.7903 17.9169 17.9299 18.2083 18.3299 18.6461 18.6862 18.8904 18.9805 19.2207 19.4220 19.4725 19.5871 19.6750 19.7623 19.9063 19.9932 20.0367 20.2885 20.4652 20.4877 20.7728 20.8328 20.9309 21.0397 21.1070 21.2867 21.4111 21.6331 21.8727 22.0675 22.1718 22.4345 22.5385 22.5850 22.6699 22.7021 22.9490 23.0029 23.1386 23.3403 23.3783 23.5325 23.6106 23.6823 23.8048 23.9886 24.2731 24.3614 24.5035 24.8473 24.9779 25.0572 25.1982 25.3944 25.4531 25.5367 25.7445 25.8946 25.9103 26.1051 26.4389 26.4599 26.5529 26.7021 26.8946 27.0336 27.2349 27.4247 27.5491 27.7880 27.8627 28.1133 28.2359 28.3171 28.5003 28.6417 28.6594 28.8258 28.9532 29.1358 29.3564 29.4467 29.6064 29.7365 29.7809 29.8766 30.1549 30.2286 30.2749 30.4222 30.6626 30.7521 30.8843 31.1924 31.2510 31.5311 31.7799 31.9216 31.9461 32.2352 32.4041 32.5015 32.5682 32.7056 32.7921 32.9737 33.1620 33.1947 33.4730 33.6357 33.9691 34.0725 34.0994 34.3008 34.6056 34.8168 34.8952 35.1187 35.3192 35.4118 35.4513 35.6470 35.8498 35.9522 36.0269 36.2737 36.3986 36.5059 36.5907 36.8260 36.9127 37.1620 37.2749 37.3687 37.4790 37.5600 37.5919 37.7538 37.8390 37.9904 38.0719 38.2320 38.3857 38.6531 38.7374 38.8776 39.1013 39.3146 39.4195 39.5210 39.7469 39.7640 39.9706 40.0049 40.4350 40.5029 40.6100 40.9001 41.1060 41.1993 41.5052 41.6393 41.7663 41.8095 41.9453 42.1302 42.3192 42.4179 42.4539 42.6727 42.8437 43.0591 43.1985 43.2327 43.3804 43.5917 43.7309 43.7880 43.8820 43.9810 44.1411 44.2918 44.3511 44.5111 44.6809 44.7423 44.9436 45.1110 45.2647 45.3920 45.4625 45.6053 45.7718 45.8542 46.0810 46.3365 46.5708 46.6562 46.7261 46.9138 47.0475 47.3839 47.5216 47.6936 47.8721 47.9778 48.0719 48.1453 48.2237 48.8334 48.9257 48.9676 49.2215 49.2395 49.5652 49.5699 49.6401 49.8246 50.0957 50.4304 50.6886 50.7714 51.0489 51.1509 51.4980 51.6067 51.7504 51.9489 52.0875 52.2858 52.4577 52.6105 52.6782 53.0400 53.0597 53.2498 53.4539 53.6960 54.0551 54.1279 54.2586 54.6345 54.7428 54.9327 54.9340 55.1680 55.3327 55.5527 55.6677 55.7742 56.0721 56.3266 56.5859 56.7212 56.9152 57.1438 57.2089 57.3838 57.6653 57.8074 58.2145 58.7002 58.9098 59.1002 59.1556 59.2750 59.3151 59.4300 59.5204 59.7552 59.8338 59.9816 60.1119 60.3915 60.7635 60.8590 61.2991 61.5751 61.7451 61.8525 62.1600 62.3370 62.5968 62.8032 62.8836 63.0132 63.0523 63.1556 63.4069 63.4673 63.6999 63.9143 64.1898 64.3338 64.3680 64.6247 64.6867 64.7708 64.9471 65.2453 65.4576 65.6476 65.9115 66.0624 66.1626 66.4769 66.6038 66.7274 66.8645 67.2021 67.3724 67.5873 67.8626 67.8706 68.1516 68.4384 68.6762 68.8121 69.0834 69.3016 69.5477 69.9445 70.1359 70.6557 70.9983 71.2377 72.0574 72.3713 72.4334 72.4902 72.9604 73.0355 73.2943 73.5352 73.9751 74.3053 74.5038 74.6896 74.7930 74.9296 75.2792 75.4849 75.6448 76.0330 76.2765 76.3559 76.4835 76.6342 76.7504 76.8975 77.1287 77.2713 77.5017 77.7378 77.8689 77.9144 78.1020 78.3142 78.3622 78.6980 78.7828 78.9354 79.1086 79.2534 79.4531 79.5859 79.6715 79.8303 80.0863 80.1784 80.2551 80.4773 80.6342 80.7628 80.8852 80.9541 81.3124 81.4822 81.5569 81.5911 81.8301 82.1071 82.1677 82.2066 82.3157 82.3866 82.5768 82.7707 82.8681 82.8788 83.1025 83.1827 83.4089 83.6318 83.7751 83.8093 84.0538 84.2101 84.2724 84.4436 84.6256 84.8451 84.9578 85.0008 85.0570 85.1510 85.3651 85.4928 85.7523 85.8684 85.8801 86.1097 86.3512 86.4096 86.5555 86.6701 86.8093 87.0489 87.1814 87.2732 87.3931 87.4662 87.5897 87.7038 87.9916 88.1682 88.4425 88.5860 88.7201 88.8620 88.8947 88.9857 89.1181 89.2631 89.3953 89.4862 89.7015 89.7936 89.9643 90.1993 90.2687 90.4841 90.5114 90.6563 90.8188 90.9636 91.1801 91.3025 91.5928 91.7564 91.8895 92.0744 92.1105 92.1765 92.2930 92.4991 92.6812 92.7835 92.9595 93.0753 93.1859 93.3953 93.4774 93.5348 93.7160 93.8482 93.9751 94.1273 94.3333 94.4460 94.6303 94.8098 95.1764 95.2758 95.3807 95.6174 95.7376 95.9720 96.1953 96.3312 96.4130 96.5463 96.6218 96.7408 97.0579 97.2906 97.4477 97.5172 97.6692 97.7852 97.9365 98.0156 98.3553 98.4148 98.5232 98.5725 98.7713 98.8641 99.0153 99.0777 99.3658 99.4572 99.6157 99.7880 100.0216 100.2812 100.4490 100.4706 100.6609 100.9552 101.0831 101.2246 101.4260 101.5502 101.7222 101.8374 101.9862 102.3166 102.3982 102.8246 103.0087 103.0697 103.2283 103.4600 103.6635 103.9402 103.9579 104.0658 104.2438 104.4115 104.5780 104.7971 104.9009 105.1500 105.2632 105.3935 105.5379 105.7335 105.8139 105.9196 106.0830 106.1685 106.3006 106.4897 106.5383 106.5621 106.8005 106.8425 107.1313 107.2220 107.4776 107.6684 107.9325 108.0204 108.5124 108.6238 108.6763 108.8317 108.9095 109.1572 109.2531 109.3014 109.7278 110.0079 110.3304 110.3950 110.5434 110.6034 110.7821 110.8233 111.0071 111.1024 111.4644 111.7572 112.0485 112.1930 112.3474 112.4493 112.6239 112.7639 112.9985 113.1454 113.3852 113.5896 113.7134 113.8609 114.1205 114.3271 114.3548 114.4695 114.7412 114.8508 115.2676 115.4775 115.6838 115.8512 115.9680 116.0753 116.2067 116.4243 116.5746 116.7572 117.0089 117.1005 117.2224 117.2672 117.5014 117.5913 117.8237 118.0520 118.3235 118.4726 118.7031 118.8414 118.9655 119.0764 119.2974 119.4890 119.6320 119.6979 119.9354 120.0570 120.3042 120.5489 120.8100 120.9056 120.9952 121.1037 121.2878 121.6395 121.6786 121.8312 122.1058 122.5446 122.8312 123.0200 123.0917 123.5312 124.0145 124.1799 124.5398 125.1870 125.4756 125.6218 125.8307 126.3284 126.5210 126.6427 126.6807 126.9051 127.1215 127.3517 127.6086 127.9744 128.2472 128.5225 128.8623 129.0963 129.5765 129.9723 130.1333 130.2407 130.3932 130.6502 130.8922 131.0324 131.2518 131.4440 131.4884 131.5533 131.7599 132.1353 132.2621 132.3708 132.4957 132.6361 132.8642 133.2959 133.6428 133.7812 133.8781 134.0045 134.5373 134.7624 135.1157 135.1386 135.4864 135.5432 135.8560 136.0313 136.1902 136.6659 136.8207 137.0676 137.2660 137.3541 137.5959 138.0492 138.1131 138.2362 138.3062 138.3715 138.6307 138.9388 139.4083 139.5005 139.5778 140.1233 141.0721 141.4227 142.0688 142.1911 142.6072 142.6815 142.8862 143.1139 143.3967 143.6755 143.8801 144.4970 144.6023 144.8669 145.4158 145.5203 145.6890 146.4766 146.9371 147.2336 147.4675 147.6317 147.7203 147.8095 148.0087 148.1257 148.2582 148.4989 148.8371 149.0442 149.2261 149.5668 149.7707 150.1260 150.4271 150.8170 151.0992 151.3104 151.6188 151.7953 152.4315 152.6017 153.1431 153.2439 153.4373 153.7036 154.4754 154.5833 154.7312 155.1235 155.4090 155.6324 155.9363 156.3260 156.6087 156.8368 156.9120 157.1507 157.2447 157.4394 157.9732 158.2850 158.6383 158.9884 159.1445 159.6555 160.1310 160.5735 160.8575 162.7576 163.0454 163.9255 164.1908 165.5112 166.0623 166.4414 167.1129 167.7531 168.7757 168.9582 169.3725 169.7761 171.3973 171.5936 172.2397 172.4699 173.4122 174.5125 175.3600 176.4188 178.2524 180.3897 182.9068 186.0609 187.1627 187.5597 188.4874 189.1161 190.1803 190.3761 190.8939 193.7771 194.8896 195.0742 195.5517 198.9181 200.8986 201.3912 202.2040 204.6967 206.7261 208.6515 221.5873 222.8564 223.1295 223.4509 224.6876 224.9208 227.2282 228.3419 229.5771 230.3110 294.8935 295.6604 297.3927 299.7191 312.4870 313.3430 614.2620 615.8130 625.9265 627.5279 628.9057 632.0049 632.0687 633.8876 634.3884 635.6029 636.4875 636.6413 639.1257 641.3538 642.9410 647.6339 648.2396 653.6523 654.3432 712.1522 716.3759 878.6647 896.5758 901.0052 1214.5303 1214.8490 1217.7079 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 -0.075824 -0.097914 -0.396701 -0.397958 -0.325343 0.143866 -0.295363 -0.087214 0.529196 0.200130 -0.155222 0.002043 -0.156205 -0.306402 0.071389 -0.120662 -0.238185 -0.210181 0.318439 0.176786 0.153752 0.294896 -0.241206 -0.211743 -0.111830 -0.124250 0.068498 0.094723 0.138031 0.159256 0.095942 0.106265 0.093642 0.092534 0.098934 0.147082 0.127851 0.156584 0.221184 0.200533 0.151276 0.163588 0.148643 0.147795 0.249345 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 17.0758 17.0979 8.3967 8.3980 8.3253 6.8561 7.2954 7.0872 5.4708 5.7999 6.1552 5.9980 6.1562 6.3064 5.9286 6.1207 6.2382 6.2102 5.6816 5.8232 5.8462 5.7051 6.2412 6.2117 6.1118 6.1243 5.9315 0.9053 0.8620 0.8407 0.9041 0.8937 0.9064 0.9075 0.9011 0.8529 0.8721 0.8434 0.7788 0.7995 0.8487 0.8364 0.8514 0.8522 0.7507 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 -0.0758 -0.0979 -0.3967 -0.3980 -0.3253 0.1439 -0.2954 -0.0872 0.5292 0.2001 -0.1552 0.0020 -0.1562 -0.3064 0.0714 -0.1207 -0.2382 -0.2102 0.3184 0.1768 0.1538 0.2949 -0.2412 -0.2117 -0.1118 -0.1243 0.0685 0.0947 0.1380 0.1593 0.0959 0.1063 0.0936 0.0925 0.0989 0.1471 0.1279 0.1566 0.2212 0.2005 0.1513 0.1636 0.1486 0.1478 0.2493 1.2452 1.2048 1.9935 1.9634 2.0872 3.4306 2.9129 3.5625 3.9687 3.8726 3.8793 3.9820 3.5248 3.9640 3.9385 3.8721 4.1426 3.9775 3.7708 3.9215 3.9460 3.6688 4.0506 3.9832 3.9451 3.9528 3.8422 0.9982 1.0149 1.0129 1.0009 0.9940 0.9985 1.0094 1.0084 1.0272 1.0282 0.9988 0.9653 0.9776 1.0041 0.9939 1.0014 1.0027 0.9636 1.2452 1.2048 1.9935 1.9634 2.0872 3.4306 2.9129 3.5625 3.9687 3.8726 3.8793 3.9820 3.5248 3.9640 3.9385 3.8721 4.1426 3.9775 3.7708 3.9215 3.9460 3.6688 4.0506 3.9832 3.9451 3.9528 3.8422 0.9982 1.0149 1.0129 1.0009 0.9940 0.9985 1.0094 1.0084 1.0272 1.0282 0.9988 0.9653 0.9776 1.0041 0.9939 1.0014 1.0027 0.9636 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0675 1.0039 0.9700 0.9365 0.9512 0.9444 0.9950 0.8905 1.0482 0.8300 1.4450 1.6835 1.3375 1.2213 0.9202 0.9254 0.8989 0.9698 0.9450 0.9726 0.9735 0.9964 0.9991 0.9710 1.2964 1.2882 0.9860 0.9933 0.9838 1.4892 1.4717 0.9763 1.3939 0.9682 1.3524 0.9621 0.9414 0.9435 1.3952 1.3544 1.4278 0.9841 1.4355 0.9729 1.3724 0.9783 1.3704 0.9771 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 -0.025735832 -2045.168073715174 -21.33338 17.14104 -4.19233 -12.51835 15.77828 3.25992 6.06268 -2.92044 3.14223 6.17061 15.68443