Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 Cl Cl F F F F F F F F F O O O N N C C C C C C C C C C C C C C C C C H H H H H H H 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 522.0851287999997 AuxInfo=1/0/N:33,31,32,25,23,29,30,20,27,22,24,19,28,17,26,21,18,2,1,10,11,9,3,6,7,8,4,5,15,16,14,13,12/E:(2,3)(6,7)(20,21)(24,25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,31.1,32.1/rA:40nClClFFFFFFFFFOO1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;;;;;;;;s3;s4s5s12s17;s12;s15;s6s7s8s17;s1s19;s2s19;s9s20s22;s20s23;s13s15s16;;s14s16s27;s10s27;s11s27;s29;s30;s31s32;s17;s25;s15;s16;s31;s32;s33;/rC:2.2255,-2.3047,.6098;2.4486,3.0191,-.1938;6.1409,1.3711,-.1617;3.9997,-1.0759,-1.4984;4.0878,1.0379,-1.845;7.582,-.8694,.5938;5.8337,-2.0924,.2965;5.7963,-.471,1.7171;-.5999,-1.8564,.414;-6.4488,1.4466,1.6721;-6.1555,-1.9063,-1.572;3.5895,.3147,.2062;-2.5509,2.5562,-.3811;-4.1146,-1.1938,.3053;-1.9725,.3832,.0324;-4.1953,1.0326,-.1622;5.8174,.1078,-.5843;4.326,.0923,-.9178;2.224,.3563,.1028;-.5869,.4599,.0449;6.2504,-.8495,.5249;1.4767,-.8033,.279;1.5532,1.5557,-.0734;.1007,-.736,.2431;.1689,1.6185,-.1016;-2.8436,1.3958,-.1783;-6.2449,-.2201,.0449;-4.7569,-.1837,.0849;-7.045,.5708,.8588;-6.8962,-1.1387,-.7705;-8.4195,.4686,.8787;-8.2677,-1.2648,-.7982;-9.022,-.4551,.0388;6.3734,-.1308,-1.4967;-.3074,2.5752,-.2335;-2.3917,-.5321,.1841;-4.8152,1.8036,-.3791;-9.0028,1.0938,1.5407;-8.7357,-1.9814,-1.4591;-10.0991,-.5473,.0374; 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 1698 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 262 Dim 1143 ENuc 3896.5060816552 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 7.180e-06 Time for diagonalization 0.269 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.246 sec Total time needed 0.521 sec 17 17 9 9 9 9 9 9 9 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 522.0851287999997 AuxInfo=1/0/N:33,31,32,25,23,29,30,20,27,22,24,19,28,17,26,21,18,2,1,10,11,9,3,6,7,8,4,5,15,16,14,13,12/E:(2,3)(6,7)(20,21)(24,25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,31.1,32.1/rA:40nClClFFFFFFFFFOO1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;;;;;;;;s3;s4s5s12s17;s12;s15;s6s7s8s17;s1s19;s2s19;s9s20s22;s20s23;s13s15s16;;s14s16s27;s10s27;s11s27;s29;s30;s31s32;s17;s25;s15;s16;s31;s32;s33;/rC:2.2255,-2.3047,.6098;2.4486,3.0191,-.1938;6.1409,1.3711,-.1617;3.9997,-1.0759,-1.4984;4.0878,1.0379,-1.845;7.582,-.8694,.5938;5.8337,-2.0924,.2965;5.7963,-.471,1.7171;-.5999,-1.8564,.4141;-6.4488,1.4466,1.6721;-6.1555,-1.9063,-1.572;3.5895,.3147,.2062;-2.5509,2.5562,-.3811;-4.1146,-1.1938,.3053;-1.9725,.3832,.0324;-4.1953,1.0326,-.1622;5.8174,.1078,-.5843;4.326,.0923,-.9178;2.224,.3563,.1028;-.5869,.4599,.0449;6.2504,-.8495,.5249;1.4767,-.8033,.279;1.5532,1.5557,-.0734;.1007,-.736,.2431;.1689,1.6185,-.1016;-2.8436,1.3958,-.1783;-6.2449,-.2201,.0449;-4.7569,-.1837,.0849;-7.045,.5708,.8588;-6.8962,-1.1387,-.7705;-8.4195,.4686,.8787;-8.2677,-1.2648,-.7982;-9.022,-.4551,.0388;6.3734,-.1308,-1.4967;-.3074,2.5752,-.2335;-2.3917,-.5321,.1841;-4.8152,1.8036,-.3791;-9.0028,1.0938,1.5407;-8.7357,-1.9814,-1.4591;-10.0991,-.5473,.0374; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 522.0851287999997 AuxInfo=1/0/N:33,31,32,25,23,29,30,20,27,22,24,19,28,17,26,21,18,2,1,10,11,9,3,6,7,8,4,5,15,16,14,13,12/E:(2,3)(6,7)(20,21)(24,25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,31.1,32.1/rA:40nClClFFFFFFFFFOO1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;;;;;;;;s3;s4s5s12s17;s12;s15;s6s7s8s17;s1s19;s2s19;s9s20s22;s20s23;s13s15s16;;s14s16s27;s10s27;s11s27;s29;s30;s31s32;s17;s25;s15;s16;s31;s32;s33;/rC:2.2255,-2.3047,.6098;2.4486,3.0191,-.1938;6.1409,1.3711,-.1617;3.9997,-1.0759,-1.4984;4.0878,1.0379,-1.845;7.582,-.8694,.5938;5.8337,-2.0924,.2965;5.7963,-.471,1.7171;-.5999,-1.8564,.414;-6.4488,1.4466,1.6721;-6.1555,-1.9063,-1.572;3.5895,.3147,.2062;-2.5509,2.5562,-.3811;-4.1146,-1.1938,.3053;-1.9725,.3832,.0324;-4.1953,1.0326,-.1622;5.8174,.1078,-.5843;4.326,.0923,-.9178;2.224,.3563,.1028;-.5869,.4599,.0449;6.2504,-.8495,.5249;1.4767,-.8033,.279;1.5532,1.5557,-.0734;.1007,-.736,.2431;.1689,1.6185,-.1016;-2.8436,1.3958,-.1783;-6.2449,-.2201,.0449;-4.7569,-.1837,.0849;-7.045,.5708,.8588;-6.8962,-1.1387,-.7705;-8.4195,.4686,.8787;-8.2677,-1.2648,-.7982;-9.022,-.4551,.0388;6.3734,-.1308,-1.4967;-.3074,2.5752,-.2335;-2.3917,-.5321,.1841;-4.8152,1.8036,-.3791;-9.0028,1.0938,1.5407;-8.7357,-1.9814,-1.4591;-10.0991,-.5473,.0374; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 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 2201 GEPOL Volume 3002.5471 GEPOL Surface-area 1573.7562 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -2806.51562804 3896.50608166 -6703.02170969 -11630.28190044 4927.26019075 -0.03783297 -5605.16544628 2798.64981824 2.00281057 130.999966373466 130.999966373466 261.999932746932 -203.041571306068 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 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.8183 -2765.6079 -675.8565 -675.7837 -675.7638 -675.6064 -675.5861 -675.5518 -675.3065 -675.2630 -675.2495 -525.5506 -523.6621 -523.2113 -394.1937 -394.0061 -287.0779 -286.5454 -284.2111 -283.8576 -283.2666 -282.8339 -282.7491 -282.7251 -282.4295 -282.1990 -282.0583 -282.0096 -280.7655 -280.5108 -280.3903 -280.0936 -280.0876 -261.0834 -260.8785 -199.9329 -199.7214 -199.6787 -199.6651 -199.4750 -199.4650 -39.7161 -38.8601 -37.5497 -37.2719 -37.2605 -37.2060 -37.1004 -36.9975 -36.7667 -33.8542 -33.2079 -32.5308 -29.7951 -29.1631 -28.4623 -27.6409 -27.4686 -26.1981 -25.8951 -24.8581 -24.3853 -24.0937 -23.6602 -23.0988 -22.2486 -21.7090 -21.2034 -20.6460 -20.5742 -20.3767 -20.1100 -19.9454 -19.7531 -19.6165 -19.2702 -19.1316 -18.9535 -18.7499 -18.4083 -18.0784 -17.8648 -17.7193 -17.3428 -17.3289 -16.8897 -16.7777 -16.5416 -16.4610 -16.3758 -16.1380 -16.1151 -16.1037 -16.0631 -15.9453 -15.7774 -15.5650 -15.5247 -15.4423 -15.3513 -15.2158 -15.1981 -15.1185 -15.0345 -14.9687 -14.8938 -14.5862 -14.5212 -14.4904 -14.3698 -13.8953 -13.6682 -13.6269 -13.2572 -13.1713 -13.0821 -12.9896 -12.9109 -12.8672 -12.6404 -12.4925 -11.7861 -11.5211 -11.2773 -11.0977 -10.9721 -10.7964 -9.8389 -9.4798 -9.3993 -8.9351 0.2599 0.9092 1.1241 1.6197 1.9771 2.1029 3.2711 3.3431 3.5445 3.8514 3.8828 4.1331 4.2555 4.5812 4.7736 4.9409 5.1199 5.4660 5.5479 5.5673 5.6834 5.7546 5.8610 5.9430 5.9886 6.2370 6.3029 6.3348 6.5859 6.8772 6.9357 6.9938 7.2823 7.3715 7.5640 7.6430 7.6689 7.7092 7.8085 8.1567 8.2626 8.3480 8.3853 8.4566 8.5602 8.6758 8.7391 8.7671 8.8509 8.9030 8.9820 9.0826 9.2207 9.2547 9.3267 9.5981 9.7244 9.8899 9.9048 10.0378 10.1026 10.2733 10.4072 10.5881 10.6460 10.7211 10.8082 10.9302 10.9996 11.0303 11.2842 11.2995 11.3739 11.4184 11.5621 11.5943 11.7288 11.7625 11.8350 11.8949 11.9357 12.1725 12.2587 12.2744 12.4104 12.5350 12.5577 12.6149 12.7855 13.0792 13.1735 13.3582 13.4365 13.5173 13.5995 13.6320 13.8721 13.9531 14.0506 14.0672 14.1966 14.2604 14.3370 14.4815 14.7002 14.7499 14.8018 15.0457 15.1746 15.3233 15.4969 15.6465 15.7243 15.9168 15.9424 16.0297 16.1703 16.3515 16.4202 16.4992 16.7158 16.8867 17.0566 17.1114 17.4509 17.5484 17.6294 17.7282 17.8133 17.8470 17.9207 18.1486 18.2286 18.2362 18.5728 18.8404 18.9285 19.1272 19.2528 19.3505 19.4568 19.7537 19.9312 19.9687 20.0882 20.1383 20.2451 20.3252 20.3701 20.6765 20.7318 20.8867 21.0060 21.1125 21.2398 21.4456 21.5316 21.6976 21.7432 21.9335 21.9570 22.1391 22.2496 22.3633 22.4416 22.5230 22.7315 22.7703 22.8587 22.9529 23.0688 23.2126 23.2975 23.4146 23.6264 23.7185 23.8501 23.9203 24.0205 24.2111 24.4864 24.5926 24.6907 24.8552 24.9236 25.1125 25.1865 25.2494 25.3356 25.4813 25.5882 25.6377 25.8166 26.0316 26.1759 26.1935 26.3529 26.5123 26.6248 27.0460 27.2015 27.2852 27.4311 27.5754 27.6157 27.7010 27.8431 28.0809 28.1360 28.2470 28.4597 28.5968 28.6390 28.7529 29.0117 29.1019 29.2238 29.3140 29.4764 29.6275 29.7176 29.9555 30.3277 30.4699 30.6295 30.9354 31.0372 31.0562 31.1557 31.4851 31.5578 31.6609 31.9046 31.9703 32.2003 32.3268 32.5463 32.7516 32.8103 32.8834 33.3425 33.3912 33.5550 33.6408 33.9283 34.2824 34.3813 34.4865 34.7696 34.8741 35.1001 35.2634 35.4105 35.4928 35.6988 35.7783 35.8571 36.3672 36.4753 36.7087 36.8279 36.9208 37.1063 37.2709 37.3351 37.5230 37.8917 38.1120 38.1564 38.3790 38.5051 38.7612 38.8917 39.2132 39.3080 39.4220 39.6013 40.0890 40.1579 40.2946 40.3849 40.4784 40.7592 41.0501 41.2529 41.3487 41.4055 41.6450 41.7450 42.1858 42.2713 42.3941 42.4888 42.7577 42.9969 43.1470 43.5458 43.5833 43.7865 43.9392 43.9744 44.3884 44.4946 44.5932 44.8210 45.0419 45.1692 45.3776 45.6376 45.9419 46.3877 46.4985 46.7663 46.8932 47.1099 47.2297 47.5686 47.7088 47.7847 48.5191 48.6044 48.8671 48.9533 49.1854 49.2894 49.5264 49.5787 49.8876 50.4329 50.4885 50.6314 50.8287 51.0709 51.1654 51.2489 51.4478 51.4972 51.6872 51.7836 51.9702 52.2793 52.4125 52.5661 52.6945 52.8365 53.0020 53.3184 53.3411 53.6500 53.7719 53.8107 53.9620 54.2798 54.3796 54.6077 54.8118 55.1888 55.2632 55.5847 55.6102 55.8317 55.9205 56.1717 56.3702 56.4040 56.6760 56.7651 56.8427 56.8853 57.1365 57.2300 57.4161 57.7019 57.7824 57.8654 57.9700 58.1653 58.4141 58.6119 58.8238 58.9485 59.1586 59.3576 59.5200 59.6078 59.8144 59.9311 60.0678 60.2329 60.4651 60.6038 60.8704 61.1048 61.2033 61.3318 61.5431 61.6841 61.9875 62.1039 62.3975 62.6682 62.7565 62.9524 63.0764 63.1466 63.5837 63.7063 63.7950 63.8707 64.0391 64.0870 64.2677 64.3637 64.5821 64.7287 64.7739 65.0535 65.3492 65.5337 65.8811 65.9830 66.0215 66.1761 66.2580 66.3257 66.5093 66.7367 66.7934 66.9466 67.0558 67.2062 67.2742 67.6355 67.8447 68.2848 68.4864 68.6763 68.7544 69.0785 69.2270 69.5148 70.1593 70.5906 70.7215 70.8759 70.9543 71.0765 71.1197 71.4092 71.6500 71.8908 72.0420 72.3053 72.6230 72.8724 73.0936 73.2478 73.5090 73.5539 73.7910 74.0747 74.4850 74.8353 75.3623 75.6328 75.8503 76.1046 76.2587 76.3155 76.4836 76.6938 76.8980 77.0240 77.4183 77.4726 77.6496 77.9318 78.2593 78.3168 78.6843 78.9099 79.2232 79.4636 79.4747 79.6322 79.6881 79.7694 79.8252 80.0826 80.2087 80.3935 80.5414 80.6942 80.7140 80.8114 81.0285 81.1595 81.3045 81.5230 81.5890 81.7569 81.9282 82.0269 82.4441 82.5761 82.7213 82.7637 82.9576 82.9755 83.2855 83.3843 83.4545 83.4965 83.7644 83.8560 84.1875 84.3372 84.5078 84.5986 84.6881 84.7606 85.0281 85.1137 85.2170 85.3114 85.3364 85.5155 85.7150 85.9782 86.1006 86.2513 86.3457 86.4474 86.5709 86.8013 87.0751 87.1778 87.3659 87.5643 87.7190 87.7615 87.9006 87.9822 88.1001 88.3157 88.3349 88.4082 88.5880 88.7830 88.8084 89.0452 89.1655 89.2155 89.4481 89.5504 89.6613 89.7322 90.0617 90.1365 90.3830 90.4215 90.7117 90.9025 90.9605 91.1951 91.2322 91.4778 91.6464 91.9083 92.1258 92.2686 92.3573 92.5053 92.5178 92.7019 93.0040 93.1652 93.4952 93.6671 93.7130 93.7423 94.0841 94.1968 94.4889 94.5803 94.7486 94.8068 94.9955 95.0304 95.2523 95.3388 95.5437 96.0087 96.0465 96.1251 96.3265 96.4271 96.7063 96.7346 96.9431 96.9894 97.0553 97.2637 97.3926 97.5796 97.8621 97.9009 98.0893 98.2015 98.4186 98.6654 98.9310 99.1909 99.3577 99.5347 99.8502 99.9402 100.1839 100.3069 100.5727 100.6550 100.9119 101.1676 101.2374 101.4370 101.7476 101.9165 102.1421 102.2857 102.6570 102.7903 102.8086 102.9887 103.6021 103.8577 104.0568 104.1376 104.1932 104.3510 104.6056 105.0953 105.2443 105.2950 105.4544 105.6420 105.7240 105.9913 106.2113 106.3049 106.4259 106.5758 106.7158 106.8905 107.0749 107.2440 107.5872 108.0591 108.3290 108.4614 108.7213 108.9163 109.2119 109.4544 109.6941 109.9057 110.0644 110.3797 110.6170 110.7927 110.9475 111.1186 111.3954 111.6125 111.8103 112.1887 112.3642 112.6194 112.6599 112.8526 113.0383 113.1938 113.3690 113.7973 113.9633 114.0360 114.0898 114.5652 114.7263 114.9405 115.1623 115.3608 115.5812 115.6710 115.8418 115.9974 116.4140 116.4444 116.6489 116.8242 117.0970 117.1261 117.4615 117.6398 117.6713 117.7916 118.0459 118.1435 118.3672 118.4687 118.5470 118.6426 118.8990 119.2535 119.6514 119.9724 120.2660 120.3653 120.9986 121.0865 121.2575 121.9933 122.2975 122.4697 122.7928 123.1955 123.4904 123.7422 124.2692 124.4393 125.1751 125.8238 125.9840 126.3373 126.5783 127.2838 127.3985 127.9702 128.0861 128.2001 129.0805 129.3790 129.6431 129.8832 130.1103 130.6231 130.8451 131.2750 131.5450 131.8800 132.1132 132.4506 132.8507 132.9357 133.2387 133.7305 134.0565 134.2284 134.4256 134.8624 135.1518 135.1566 135.5046 136.8015 136.9845 137.0427 138.3170 138.8320 139.3203 139.5008 139.6604 140.0394 140.3970 140.4797 141.2161 141.7436 142.6811 143.1916 143.6445 144.4881 144.6054 144.7457 144.9222 145.3505 145.6179 146.3442 146.5567 146.6458 146.9148 147.2227 147.8753 148.1482 148.3533 148.6926 149.2884 150.3284 150.5371 150.6124 150.9196 151.1832 151.2658 151.7070 152.2250 152.5308 152.6669 152.9625 153.5373 153.9257 154.2388 154.8229 155.3348 156.7367 157.2990 157.8735 158.2650 159.3000 159.7567 160.3054 161.6502 162.3856 162.4340 163.2968 163.9278 166.2096 166.7506 167.5993 169.7844 169.8321 171.0798 172.1295 173.1230 174.0479 174.8641 175.8382 176.2047 176.6866 177.0494 177.5006 178.4955 180.6409 182.4785 184.5180 185.2259 186.7674 187.0885 187.7019 187.8186 188.0363 188.2593 188.3700 188.3965 188.4447 188.4985 188.5520 188.6249 188.6384 188.7529 188.8184 188.9639 189.0534 189.0756 189.0974 189.1677 189.2128 189.2583 189.4462 189.4652 189.6849 189.8159 190.1718 190.9406 191.6386 191.9810 192.1847 192.3003 192.3059 192.6672 192.7441 193.0219 193.4852 193.6747 194.3538 194.4248 194.6053 194.8972 195.4773 195.5137 195.6347 195.7640 196.3330 196.4520 197.0436 198.3717 198.4524 199.2060 199.2183 199.3597 199.5291 200.2895 200.6310 201.3219 202.3231 202.7241 202.8266 203.1590 203.2731 204.2856 204.9869 205.1025 205.5633 205.7392 205.9047 207.4122 208.1978 209.7576 209.9588 210.0514 210.7205 212.8340 221.9430 222.0034 223.3283 223.5509 223.7349 224.0337 227.4346 227.7335 227.8162 227.9049 228.5619 228.7280 229.0920 229.2517 229.5144 229.7884 230.2712 230.4119 230.6746 231.7019 232.7257 233.1411 233.5517 234.2733 235.0599 235.0750 235.4043 235.8352 238.9042 239.7246 240.6433 240.6980 240.8985 241.0665 241.2053 243.4309 243.8354 244.5031 244.9186 245.4023 245.9258 246.5329 246.7633 246.9915 247.3236 247.4164 247.4633 247.5618 248.1431 248.1593 248.4793 248.7894 249.7349 250.4527 250.6285 294.9267 295.0210 298.2962 299.2159 312.4842 312.9586 608.7939 611.6016 623.0767 623.2984 625.0839 628.4821 629.2539 629.4535 630.4569 631.2414 633.5688 633.5984 634.8390 642.9245 645.2774 648.0143 654.4194 715.2509 719.0603 898.7484 905.1042 1197.3368 1198.6759 1212.4141 1558.7059 1559.0281 1561.2587 1562.4228 1563.2915 1563.8106 1563.9390 1564.3618 1567.0757 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl F F F F F F F F F O O O N N C C C C C C C C C C C C C C C C C H H H H H H H -0.032731 -0.053222 -0.205130 -0.176656 -0.177146 -0.164664 -0.162053 -0.161617 -0.200531 -0.207191 -0.203270 -0.314541 -0.500193 -0.457603 -0.161336 -0.148523 0.121716 0.453546 0.238929 0.035984 0.460523 -0.043904 -0.013187 0.254232 -0.122015 0.438472 -0.130351 0.417226 0.315375 0.297952 -0.242193 -0.239422 -0.063219 0.138927 0.144231 0.184687 0.199057 0.154570 0.155272 0.169999 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 Cl Cl F F F F F F F F F O O O N N C C C C C C C C C C C C C C C C C H H H H H H H 17.0327 17.0532 9.2051 9.1767 9.1771 9.1647 9.1621 9.1616 9.2005 9.2072 9.2033 8.3145 8.5002 8.4576 7.1613 7.1485 5.8783 5.5465 5.7611 5.9640 5.5395 6.0439 6.0132 5.7458 6.1220 5.5615 6.1304 5.5828 5.6846 5.7020 6.2422 6.2394 6.0632 0.8611 0.8558 0.8153 0.8009 0.8454 0.8447 0.8300 17.0000 17.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0327 -0.0532 -0.2051 -0.1767 -0.1771 -0.1647 -0.1621 -0.1616 -0.2005 -0.2072 -0.2033 -0.3145 -0.5002 -0.4576 -0.1613 -0.1485 0.1217 0.4535 0.2389 0.0360 0.4605 -0.0439 -0.0132 0.2542 -0.1220 0.4385 -0.1304 0.4172 0.3154 0.2980 -0.2422 -0.2394 -0.0632 0.1389 0.1442 0.1847 0.1991 0.1546 0.1553 0.1700 1.2777 1.2579 1.0835 1.1295 1.1309 1.1468 1.1533 1.1487 1.1061 1.0878 1.0953 2.1177 2.0085 2.0572 3.2351 3.2380 3.9704 4.3481 3.7848 4.0005 4.4752 4.0506 4.0980 3.9826 3.9663 4.2997 3.5518 4.0542 3.9265 3.9563 3.9579 3.9536 3.8086 1.0045 1.0444 1.0761 1.0047 1.0002 0.9996 0.9836 1.2777 1.2579 1.0835 1.1295 1.1309 1.1468 1.1533 1.1487 1.1061 1.0878 1.0953 2.1177 2.0085 2.0572 3.2351 3.2380 3.9704 4.3481 3.7848 4.0005 4.4752 4.0506 4.0980 3.9826 3.9663 4.2997 3.5518 4.0542 3.9265 3.9563 3.9579 3.9536 3.8086 1.0045 1.0444 1.0761 1.0047 1.0002 0.9996 0.9836 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.1497 1.1076 1.0273 1.1008 1.0990 1.1339 1.1343 1.1405 1.0338 1.0366 1.0550 1.1040 0.8936 1.8860 1.8557 1.0765 1.2206 0.9109 1.0781 1.1973 0.9337 0.9523 0.9736 0.9687 1.3433 1.3883 1.3474 1.3997 1.4190 1.4383 0.9221 0.9105 1.3255 1.3162 1.4587 1.4647 1.3817 0.9830 1.3747 0.9822 0.9661 0 21 1 22 2 16 3 17 4 17 5 20 6 20 7 20 8 23 9 28 10 29 11 17 11 18 12 25 13 27 14 19 14 25 14 35 15 25 15 27 15 36 16 17 16 20 16 33 18 21 18 22 19 23 19 24 21 23 22 24 24 34 26 27 26 28 26 29 28 30 29 31 30 32 30 37 31 32 31 38 32 39 -0.020722720 -2806.536350759952 -52.29774 48.74730 -3.55044 5.32243 -5.41619 -0.09376 -1.87935 1.12845 -0.75090 3.63019 9.22721