Orca 5.0.3 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 371.1288999999997 AuxInfo=1/0/N:9,10,26,24,25,19,17,22,23,20,16,11,14,15,21,18,7,13,8,12,6,1,2,4,3,5/E:(1,2)(4,5)(8,9)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,20.3,24.1/rA:46nClClOO1OCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s3s4s8;s1s2s11;s3;s14;s15;s15;s5s16;s17;s18s19;s5;s21;s21;s22;s23;s24s25;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:4.8124,-1.5013,.4948;5.1425,-4.3049,-.1017;-1.58,-1.9744,.7322;-.1308,-.2733,.8663;-3.4487,3.4168,.1602;.9303,-1.7219,-1.7447;1.8797,-1.9074,-.5934;.4107,-2.2248,-.413;.9103,-2.7156,-2.8797;.6457,-.3099,-2.1948;2.84,-3.0163,-.5536;-.4257,-1.3727,.4563;4.0891,-2.9409,-.1128;-2.5685,-1.2463,1.4793;-3.2402,-.2213,.6112;-3.0223,1.1326,.8277;-4.0614,-.6326,-.4358;-3.601,2.0672,-.0219;-4.648,.3097,-1.2653;-4.4123,1.6634,-1.0714;-2.2436,3.9468,.5437;-2.2981,5.1113,1.2988;-1.0205,3.4081,.161;-1.1202,5.7394,1.6747;.1499,4.042,.5563;.1093,5.2063,1.3112;2.2078,-.9838,-.1305;.1425,-3.2753,-.4009;-.0405,-2.6532,-3.4113;1.7044,-2.496,-3.5952;1.0308,-3.7462,-2.5489;.7753,.4296,-1.4077;1.3255,-.0433,-3.0056;-.3729,-.224,-2.5777;2.507,-3.9859,-.9045;-3.2759,-2.0077,1.8024;-2.1262,-.7952,2.3682;-2.3971,1.4498,1.6533;-4.2449,-1.6874,-.5988;-5.2892,-.0071,-2.077;-4.8591,2.4022,-1.7245;-3.2582,5.5231,1.5835;-.9671,2.5087,-.4393;-1.1681,6.6478,2.2609;1.1016,3.6189,.2624;1.0268,5.6941,1.6119; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1498 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 204 Dim 1108 ENuc 2499.3641583255 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.899e-06 Time for diagonalization 0.869 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.731 sec Total time needed 1.620 sec 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 371.1288999999997 AuxInfo=1/0/N:9,10,26,24,25,19,17,22,23,20,16,11,14,15,21,18,7,13,8,12,6,1,2,4,3,5/E:(1,2)(4,5)(8,9)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,20.3,24.1/rA:46nClClOO1OCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s3s4s8;s1s2s11;s3;s14;s15;s15;s5s16;s17;s18s19;s5;s21;s21;s22;s23;s24s25;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:4.8124,-1.5013,.4948;5.1425,-4.3049,-.1017;-1.58,-1.9744,.7322;-.1308,-.2733,.8664;-3.4487,3.4168,.1602;.9303,-1.7219,-1.7447;1.8797,-1.9074,-.5934;.4107,-2.2248,-.413;.9103,-2.7156,-2.8797;.6457,-.3099,-2.1948;2.84,-3.0163,-.5536;-.4257,-1.3727,.4563;4.0891,-2.9409,-.1128;-2.5685,-1.2463,1.4793;-3.2402,-.2213,.6112;-3.0223,1.1326,.8277;-4.0614,-.6326,-.4358;-3.601,2.0672,-.0219;-4.648,.3097,-1.2653;-4.4123,1.6634,-1.0714;-2.2436,3.9468,.5437;-2.2981,5.1113,1.2988;-1.0205,3.4081,.161;-1.1202,5.7394,1.6747;.1499,4.042,.5563;.1093,5.2063,1.3112;2.2078,-.9838,-.1305;.1425,-3.2753,-.4009;-.0405,-2.6532,-3.4113;1.7044,-2.496,-3.5952;1.0308,-3.7462,-2.5489;.7753,.4296,-1.4077;1.3255,-.0433,-3.0056;-.3729,-.224,-2.5777;2.507,-3.9859,-.9045;-3.2759,-2.0077,1.8024;-2.1262,-.7952,2.3682;-2.3971,1.4498,1.6533;-4.2449,-1.6874,-.5988;-5.2892,-.0071,-2.077;-4.8591,2.4022,-1.7245;-3.2582,5.5231,1.5835;-.9671,2.5087,-.4393;-1.1681,6.6478,2.2609;1.1016,3.6189,.2624;1.0268,5.6941,1.6119; 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" 371.1288999999997 AuxInfo=1/0/N:9,10,26,24,25,19,17,22,23,20,16,11,14,15,21,18,7,13,8,12,6,1,2,4,3,5/E:(1,2)(4,5)(8,9)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,20.3,24.1/rA:46nClClOO1OCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s3s4s8;s1s2s11;s3;s14;s15;s15;s5s16;s17;s18s19;s5;s21;s21;s22;s23;s24s25;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:4.8124,-1.5013,.4948;5.1425,-4.3049,-.1017;-1.58,-1.9744,.7322;-.1308,-.2733,.8663;-3.4487,3.4168,.1602;.9303,-1.7219,-1.7447;1.8797,-1.9074,-.5934;.4107,-2.2248,-.413;.9103,-2.7156,-2.8797;.6457,-.3099,-2.1948;2.84,-3.0163,-.5536;-.4257,-1.3727,.4563;4.0891,-2.9409,-.1128;-2.5685,-1.2463,1.4793;-3.2402,-.2213,.6112;-3.0223,1.1326,.8277;-4.0614,-.6326,-.4358;-3.601,2.0672,-.0219;-4.648,.3097,-1.2653;-4.4123,1.6634,-1.0714;-2.2436,3.9468,.5437;-2.2981,5.1113,1.2988;-1.0205,3.4081,.161;-1.1202,5.7394,1.6747;.1499,4.042,.5563;.1093,5.2063,1.3112;2.2078,-.9838,-.1305;.1425,-3.2753,-.4009;-.0405,-2.6532,-3.4113;1.7044,-2.496,-3.5952;1.0308,-3.7462,-2.5489;.7753,.4296,-1.4077;1.3255,-.0433,-3.0056;-.3729,-.224,-2.5777;2.507,-3.9859,-.9045;-3.2759,-2.0077,1.8024;-2.1262,-.7952,2.3682;-2.3971,1.4498,1.6533;-4.2449,-1.6874,-.5988;-5.2892,-.0071,-2.077;-4.8591,2.4022,-1.7245;-3.2582,5.5231,1.5835;-.9671,2.5087,-.4393;-1.1681,6.6478,2.2609;1.1016,3.6189,.2624;1.0268,5.6941,1.6119; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O C H 2.3800 1.5200 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 2705 GEPOL Volume 2776.5178 GEPOL Surface-area 1559.5158 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.1s) Overall time for CPCM initialization 1.3s -1958.43603376 2499.36415833 -4457.80019209 -7652.84223938 3195.04204729 -0.03003153 -3910.99105254 1952.55501878 2.00301196 101.999948939434 101.999948939434 203.999897878867 -143.505777904898 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.6469 -2765.6014 -524.8025 -524.6304 -523.1906 -283.4894 -282.7508 -281.5671 -281.5601 -281.2374 -280.5395 -280.3456 -280.2758 -280.1835 -280.1383 -279.8414 -279.8164 -279.8057 -279.7929 -279.7578 -279.7456 -279.6972 -279.6881 -279.5984 -279.2435 -279.2148 -260.9156 -260.8694 -199.7565 -199.7123 -199.5111 -199.5051 -199.4626 -199.4594 -33.6983 -32.9062 -31.1908 -28.3966 -27.5584 -26.9965 -26.5763 -25.9886 -24.7246 -24.0703 -24.0026 -23.6401 -23.3916 -23.0456 -22.5019 -21.9056 -20.7304 -20.4942 -19.8003 -19.4316 -19.0773 -18.6754 -18.1516 -18.0310 -17.3834 -16.9680 -16.8349 -16.3632 -16.2064 -16.0996 -15.9775 -15.7928 -15.7782 -15.5391 -14.9047 -14.7780 -14.7276 -14.5103 -14.3352 -14.2200 -14.1123 -13.8747 -13.8396 -13.7624 -13.5656 -13.2871 -12.9581 -12.8884 -12.8557 -12.7259 -12.4761 -12.4248 -12.1494 -12.0729 -11.9579 -11.8572 -11.7360 -11.6835 -11.3528 -11.1913 -11.1370 -10.6408 -10.2368 -9.5674 -9.3909 -9.3213 -8.8569 -8.4015 1.3005 1.4594 1.5359 1.7897 2.1309 2.2997 2.5439 3.1253 3.3309 3.8811 3.9303 4.1977 4.2839 4.3885 4.5088 4.6229 4.8241 4.8833 4.9996 5.0655 5.1299 5.2241 5.4589 5.5613 5.6597 5.7047 5.8042 5.9684 6.0229 6.1767 6.2674 6.3265 6.5142 6.6071 6.7663 6.8535 7.0222 7.0842 7.2057 7.3452 7.3745 7.7274 7.7979 7.8957 7.9332 8.0252 8.1648 8.1950 8.3632 8.4132 8.4837 8.5570 8.6669 8.7943 8.9697 9.0478 9.1355 9.2184 9.3548 9.4286 9.5331 9.6872 9.7068 9.8918 10.0691 10.1646 10.2351 10.3418 10.4579 10.5937 10.6801 10.7850 10.8028 10.9913 11.0780 11.1752 11.2284 11.3346 11.4274 11.4315 11.4926 11.6794 11.7581 11.7631 11.9047 11.9510 11.9779 12.0638 12.2077 12.2561 12.4296 12.4574 12.5297 12.7602 12.8159 12.9057 12.9806 13.0693 13.1445 13.3149 13.3954 13.5101 13.5389 13.6785 13.7375 13.7802 13.9163 14.0612 14.1504 14.1815 14.3856 14.4865 14.5913 14.6037 14.7026 14.8622 14.9718 15.0658 15.1227 15.1511 15.2142 15.3291 15.3950 15.5754 15.7206 15.8303 15.8759 15.9018 15.9743 16.1088 16.2995 16.3902 16.4486 16.5874 16.6517 16.7162 16.7620 16.9004 17.0659 17.2568 17.3956 17.5668 17.6643 17.7774 18.0148 18.1572 18.2496 18.4348 18.7801 18.9358 19.0167 19.0854 19.2429 19.4139 19.4627 19.5186 19.7035 19.8717 19.9064 20.0243 20.1641 20.3844 20.5996 20.6724 20.7748 20.8388 20.9550 21.0598 21.1925 21.2847 21.3706 21.4853 21.5673 21.7732 21.7950 21.9042 22.0244 22.0692 22.4943 22.5751 22.8799 22.9435 23.1114 23.2560 23.3569 23.4446 23.5945 23.7881 23.8951 24.1161 24.2207 24.2853 24.4843 24.5551 24.7281 24.7966 24.9882 25.1761 25.3116 25.3508 25.6000 25.8600 26.0704 26.1679 26.4999 26.6107 26.8631 27.0080 27.1366 27.2114 27.3019 27.4528 27.6949 27.8267 28.1233 28.1427 28.3643 28.4951 28.6408 28.7523 28.9817 29.1277 29.2541 29.3965 29.4354 29.5423 29.6595 29.7455 29.8962 30.0640 30.1446 30.2333 30.4211 30.5597 30.6960 30.8272 30.9171 31.1602 31.3599 31.4559 31.5304 31.6131 31.8903 32.0041 32.2237 32.3614 32.5096 32.5956 32.7220 32.9543 33.0679 33.1866 33.3707 33.4786 33.5863 33.6648 33.8001 34.0654 34.2979 34.3571 34.5148 34.6943 34.7850 34.9771 35.0474 35.2559 35.4043 35.5102 35.6911 35.8915 36.1342 36.1543 36.3780 36.4544 36.5634 36.7249 36.7745 36.8041 36.9705 37.1423 37.2459 37.4298 37.6767 37.8001 38.0012 38.1990 38.2818 38.3286 38.4209 38.5556 38.8059 38.8569 38.9532 39.0544 39.1793 39.2368 39.5887 39.6388 39.7769 39.9629 40.2154 40.3398 40.5326 40.7093 40.8486 41.0100 41.1723 41.3543 41.4071 41.5131 41.6675 41.8521 42.0398 42.1754 42.3469 42.4364 42.5501 42.7033 42.8429 42.9061 43.1831 43.4291 43.5644 43.8107 43.9374 44.0038 44.0546 44.2708 44.3976 44.5357 44.5865 44.7540 44.8714 45.0030 45.1720 45.3242 45.6035 45.7372 45.8228 45.9108 46.0490 46.1686 46.3068 46.4248 46.5985 46.8009 46.9953 47.2447 47.2779 47.4574 47.6276 47.8217 48.0437 48.1560 48.3761 48.5767 48.7611 48.9227 48.9703 49.1529 49.3787 49.4750 49.6409 49.9802 50.1694 50.3644 50.4332 50.6981 50.7192 50.8167 50.9751 51.1007 51.2564 51.3989 51.5755 51.6775 51.7442 52.0972 52.1916 52.4119 52.4633 52.6953 52.7768 53.0142 53.1619 53.2302 53.4379 53.5707 53.8077 54.0718 54.3421 54.8944 55.0364 55.0890 55.5545 55.6503 55.7857 56.1053 56.3856 56.5420 56.8941 57.0940 57.1105 57.3053 57.4121 57.4652 57.7111 57.7721 58.1366 58.2170 58.3547 58.5595 58.7626 58.9552 58.9876 59.1944 59.3167 59.4999 59.6596 59.8610 60.0635 60.2316 60.3966 60.6588 60.8852 61.1162 61.3182 61.7374 61.7798 61.9265 62.3639 62.4365 62.9688 62.9872 63.0994 63.2236 63.3936 63.7212 63.8637 63.9788 64.2555 64.3413 64.5410 64.8051 64.9071 65.0134 65.3504 65.5574 65.7016 65.9951 66.2914 66.3736 66.5164 66.7813 66.9574 67.2422 67.6260 67.7120 67.8216 67.8541 68.2287 68.3216 68.6425 68.7694 69.1053 69.4636 69.6258 69.8960 70.1950 70.4444 70.9136 71.1255 71.6838 71.8600 72.2313 72.8575 73.0721 73.3062 73.3895 73.5837 73.7786 74.1003 74.1762 74.3736 74.6866 74.8222 74.9924 75.1374 75.2502 75.5947 75.9251 76.2077 76.2356 76.4768 76.5764 76.7878 76.9227 76.9831 77.1006 77.5314 77.7532 77.8723 78.0538 78.1897 78.4166 78.6720 78.7373 78.7848 78.9181 79.0259 79.2210 79.4444 79.4568 79.6530 79.7585 79.8543 79.9148 79.9972 80.0862 80.2210 80.4450 80.7000 80.7791 80.8250 81.3301 81.4498 81.5436 81.8435 81.9651 82.0379 82.2880 82.3778 82.5341 82.6051 82.7359 82.8273 82.9191 83.0182 83.2098 83.4821 83.5250 83.6014 83.7229 84.1372 84.2235 84.4727 84.6112 84.7130 84.7545 84.8431 84.9819 85.1705 85.2072 85.4889 85.5377 85.7112 85.7967 85.8696 86.1336 86.1737 86.2456 86.3855 86.4751 86.5116 86.7745 86.8921 86.9638 87.1618 87.2126 87.6275 87.8512 87.8658 88.0200 88.3522 88.4403 88.5760 88.6688 88.7936 88.8854 88.9218 89.1422 89.2247 89.3423 89.4663 89.5938 89.6678 89.8555 90.0545 90.0801 90.2982 90.4871 90.5919 90.7845 90.9218 91.1302 91.2406 91.4228 91.5176 91.5449 91.7352 91.9371 92.0220 92.1924 92.4434 92.6337 92.6812 92.7710 92.8922 93.0684 93.1017 93.2376 93.3089 93.3585 93.5021 93.6397 93.7996 93.8264 93.9624 94.1253 94.3254 94.4829 94.5575 94.6784 94.8476 95.0575 95.1048 95.2762 95.4062 95.4504 95.6762 95.7564 95.8810 96.0481 96.3637 96.4844 96.6949 96.8526 96.9973 97.1404 97.2515 97.3772 97.4022 97.5284 97.6216 97.7866 98.0251 98.1115 98.1965 98.5653 98.7254 98.7385 98.8040 99.0354 99.2479 99.3579 99.4481 99.6317 99.6772 99.8601 100.1629 100.4693 100.5537 100.8597 101.0414 101.2289 101.3466 101.3686 101.6319 101.9408 102.3073 102.4297 102.7713 102.7919 102.9254 103.1001 103.4582 103.6972 103.7580 104.0788 104.0953 104.4247 104.5733 104.9136 104.9734 105.0779 105.1457 105.2141 105.4915 105.5465 105.6109 105.6910 105.9365 106.0525 106.1676 106.2555 106.4500 106.6948 106.8783 106.9309 107.1798 107.3487 107.4020 107.5630 107.6352 107.7606 108.0116 108.0794 108.3659 108.4356 108.6123 108.9641 109.3664 109.3868 109.5651 109.7489 109.9334 110.0430 110.1830 110.4747 110.6633 110.7008 110.9103 111.0783 111.3757 111.4208 111.5556 111.8082 111.8896 112.0325 112.3908 112.5386 112.8865 113.0117 113.1374 113.3881 113.4923 113.6957 113.9394 113.9775 114.2626 114.5134 114.5964 114.7878 115.0958 115.2964 115.4756 115.5019 115.7399 115.9571 116.1050 116.2446 116.4934 116.5653 116.6801 116.7595 116.9904 117.1092 117.1192 117.3058 117.4643 117.5640 117.7822 117.8538 117.8733 118.1404 118.2161 118.3836 118.4682 118.5238 118.8012 118.9186 118.9577 119.1067 119.2945 119.3298 119.4557 119.8336 120.0244 120.1727 120.4163 120.5380 120.7214 121.0150 121.1830 121.4744 121.5540 121.6258 122.0037 122.1702 122.2217 122.3592 122.5756 123.1043 123.4209 123.5896 123.8284 124.0904 124.4630 124.5554 125.0053 125.3709 125.9454 125.9729 126.2228 126.2807 126.3851 126.5412 127.7513 127.9091 128.2818 128.4677 128.5327 129.0430 129.1736 129.3156 129.6181 129.7028 129.8590 130.1368 130.3366 130.4806 130.6865 130.8112 130.8966 131.0363 131.1416 131.4976 131.7238 131.9053 132.0486 132.2246 132.3290 132.8125 132.8807 133.1775 133.3672 133.7119 133.7804 134.5938 134.7342 134.9167 135.1570 135.2670 135.3341 135.7035 135.9940 136.6436 136.8126 137.1251 137.2686 137.9012 138.0626 138.3846 138.5553 138.6776 138.9600 139.2506 139.5092 139.5504 139.9312 140.2733 140.8585 141.1053 141.3771 141.5639 142.0001 142.5042 143.2195 143.3121 143.8512 144.0931 144.3032 144.4630 144.5241 144.7142 145.1092 145.2088 145.6397 145.8245 146.0702 146.3933 146.5757 146.7876 147.2089 147.5291 147.7726 147.9122 148.1000 148.4004 148.5221 148.7486 149.1296 149.4134 149.7402 149.8993 150.2585 150.5616 150.6346 151.0602 151.5566 151.6561 151.8679 152.4482 152.5452 152.6900 153.0903 153.4642 153.9304 154.3768 154.6114 154.7473 155.1915 156.0996 156.2546 156.5384 156.7070 156.9402 157.2058 157.9621 158.0875 158.6403 159.0890 159.7540 160.0226 160.1809 160.4065 160.9962 162.0247 162.1438 162.6285 163.4310 163.8283 164.3951 164.5816 167.0425 168.8621 170.0779 171.1583 172.0479 172.6775 172.9209 174.3337 175.8840 177.8840 178.2867 179.4765 180.5793 181.8885 185.3415 186.3058 186.4190 187.5528 189.0527 189.2406 192.0955 192.2857 193.7072 194.9417 196.2926 199.1786 202.2868 204.7185 206.5629 206.6674 221.3526 221.6901 222.4234 222.9420 222.9536 223.5484 225.7769 225.9812 227.9022 229.2866 294.5120 294.7784 295.7237 297.1464 308.5319 313.3346 609.2146 617.9457 620.2446 625.9658 629.1789 630.8248 631.8212 634.0271 634.2894 635.1680 635.3879 635.7201 636.7645 637.2837 638.9964 640.1889 642.9390 647.7586 650.8204 657.2634 658.0570 701.5076 707.6045 1200.0403 1209.9075 1214.8071 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.058569 -0.063041 -0.284374 -0.492704 -0.338896 0.095123 0.026872 -0.086333 -0.267428 -0.263635 -0.202564 0.423211 0.038228 0.085555 -0.001418 -0.198804 -0.241549 0.295863 -0.113916 -0.256340 0.318215 -0.261238 -0.214564 -0.121871 -0.153433 -0.190971 0.077592 0.099979 0.098400 0.100524 0.092860 0.084346 0.101351 0.100871 0.132436 0.129777 0.117782 0.146069 0.145416 0.161840 0.149034 0.146997 0.159574 0.160859 0.161601 0.161274 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 17.0586 17.0630 8.2844 8.4927 8.3389 5.9049 5.9731 6.0863 6.2674 6.2636 6.2026 5.5768 5.9618 5.9144 6.0014 6.1988 6.2415 5.7041 6.1139 6.2563 5.6818 6.2612 6.2146 6.1219 6.1534 6.1910 0.9224 0.9000 0.9016 0.8995 0.9071 0.9157 0.8986 0.8991 0.8676 0.8702 0.8822 0.8539 0.8546 0.8382 0.8510 0.8530 0.8404 0.8391 0.8384 0.8387 17.0000 17.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0586 -0.0630 -0.2844 -0.4927 -0.3389 0.0951 0.0269 -0.0863 -0.2674 -0.2636 -0.2026 0.4232 0.0382 0.0856 -0.0014 -0.1988 -0.2415 0.2959 -0.1139 -0.2563 0.3182 -0.2612 -0.2146 -0.1219 -0.1534 -0.1910 0.0776 0.1000 0.0984 0.1005 0.0929 0.0843 0.1014 0.1009 0.1324 0.1298 0.1178 0.1461 0.1454 0.1618 0.1490 0.1470 0.1596 0.1609 0.1616 0.1613 1.2670 1.2418 2.1266 2.0101 2.0737 3.7292 3.8752 3.8245 3.9061 3.9133 3.8961 4.1704 4.2078 3.8018 3.6082 3.9035 3.9700 3.6979 3.8784 4.0210 3.6764 3.9979 3.8962 3.8789 3.8919 3.9047 1.0483 1.0330 1.0010 1.0011 1.0054 1.0148 1.0018 0.9991 1.0176 0.9932 1.0084 1.0128 1.0055 0.9874 1.0058 1.0087 0.9915 0.9879 0.9898 0.9893 1.2670 1.2418 2.1266 2.0101 2.0737 3.7292 3.8752 3.8245 3.9061 3.9133 3.8961 4.1704 4.2078 3.8018 3.6082 3.9035 3.9700 3.6979 3.8784 4.0210 3.6764 3.9979 3.8962 3.8789 3.8919 3.9047 1.0483 1.0330 1.0010 1.0011 1.0054 1.0148 1.0018 0.9991 1.0176 0.9932 1.0084 1.0128 1.0055 0.9874 1.0058 1.0087 0.9915 0.9879 0.9898 0.9893 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.1849 1.1585 1.1940 0.8501 1.8653 0.9373 0.9447 0.9030 0.8591 0.9495 0.9499 0.9290 1.0383 0.9867 1.0238 1.0111 0.9867 0.9937 0.9892 0.9856 0.9908 0.9937 1.8538 0.9516 0.9261 0.9768 1.0199 1.3467 1.3734 1.3697 0.9691 1.4388 0.9898 1.3958 1.4168 0.9812 0.9846 1.3693 1.3538 1.4368 0.9873 1.4129 0.9621 1.4005 0.9791 1.4178 0.9767 0.9844 0 12 1 12 2 11 2 13 3 11 4 17 4 20 5 6 5 7 5 8 5 9 6 7 6 10 6 26 7 11 7 27 8 28 8 29 8 30 9 31 9 32 9 33 10 12 10 34 13 14 13 35 13 36 14 15 14 16 15 17 15 37 16 18 16 38 17 19 18 19 18 39 19 40 20 21 20 22 21 23 21 41 22 24 22 42 23 25 23 43 24 25 24 44 25 45 -0.023273322 -1958.459307082534 -28.84125 27.73555 -1.10570 14.14696 -15.26261 -1.11565 -11.17760 10.32386 -0.85374 1.78777 4.54415