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 45 46 Cl Cl O O O N C 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 1 1 2 2 2 3 4 4 4 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 5 397.1462999999997 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47nClClOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-2.6363,.2345,-1.2112;-4.3226,.2871,1.1257;1.7808,1.7629,-.3167;2.4823,2.1181,1.7714;.6049,-3.0196,.9289;3.0342,.7497,-3.1903;-.4627,3.7908,.4661;-.9188,2.371,.305;.2509,2.6865,1.2205;.1872,4.4565,-.7216;-1.2646,4.7483,1.3128;-2.1461,1.8346,.9046;1.6102,2.1875,.9445;-2.9213,.9143,.3435;2.9598,1.0272,-.5928;2.9411,-.3391,.0588;2.9878,.8892,-2.0515;1.7495,-1.0522,.1281;4.1127,-.8597,.5866;1.7439,-2.2968,.7422;4.0915,-2.1098,1.1885;2.9133,-2.8324,1.2687;-.3913,-3.0583,-.0091;-.1358,-3.0972,-1.374;-1.6914,-3.1382,.4708;-1.2008,-3.2182,-2.2564;-2.7427,-3.273,-.4229;-2.5039,-3.3121,-1.789;-.6452,1.928,-.6445;.0439,2.6742,2.2849;.6893,3.7593,-1.3891;.9188,5.1978,-.3954;-.5706,4.9783,-1.3088;-1.658,4.2921,2.2205;-2.1082,5.1428,.7435;-.6452,5.5938,1.6164;-2.432,2.1834,1.8896;3.8589,1.5772,-.2946;.8331,-.6413,-.2783;5.0328,-.2915,.5371;4.9999,-2.5235,1.6058;2.8931,-3.8032,1.7473;.8761,-3.0446,-1.7554;-1.8755,-3.1047,1.5372;-1.0019,-3.2485,-3.3198;-3.7548,-3.3393,-.045;-3.3268,-3.4119,-2.4845; 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 1585 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 216 Dim 1156 ENuc 2934.6640859993 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 6.160e-06 Time for diagonalization 0.322 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.285 sec Total time needed 0.616 sec 17 17 8 8 8 7 6 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 1 397.1462999999997 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47nClClOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-2.6363,.2345,-1.2112;-4.3226,.2871,1.1257;1.7808,1.7629,-.3167;2.4823,2.1181,1.7714;.6049,-3.0196,.9289;3.0342,.7497,-3.1903;-.4627,3.7908,.4661;-.9188,2.371,.305;.2509,2.6865,1.2205;.1872,4.4565,-.7216;-1.2646,4.7483,1.3128;-2.1461,1.8346,.9046;1.6102,2.1875,.9445;-2.9213,.9143,.3435;2.9598,1.0272,-.5928;2.9411,-.3391,.0588;2.9878,.8892,-2.0515;1.7495,-1.0522,.1281;4.1127,-.8597,.5866;1.7439,-2.2968,.7422;4.0915,-2.1098,1.1885;2.9133,-2.8324,1.2687;-.3913,-3.0583,-.0091;-.1358,-3.0972,-1.374;-1.6914,-3.1382,.4708;-1.2008,-3.2182,-2.2564;-2.7427,-3.273,-.4229;-2.5039,-3.3121,-1.789;-.6452,1.928,-.6445;.0439,2.6742,2.2849;.6892,3.7593,-1.3891;.9188,5.1978,-.3954;-.5706,4.9783,-1.3088;-1.658,4.2921,2.2205;-2.1082,5.1428,.7435;-.6452,5.5938,1.6164;-2.432,2.1834,1.8896;3.8589,1.5772,-.2946;.8331,-.6413,-.2783;5.0328,-.2915,.5371;4.9999,-2.5235,1.6058;2.8931,-3.8032,1.7473;.8761,-3.0446,-1.7554;-1.8755,-3.1047,1.5372;-1.0019,-3.2485,-3.3198;-3.7548,-3.3393,-.045;-3.3268,-3.4119,-2.4845; 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 "1-OCTANOL" 397.1462999999997 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47nClClOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-2.6363,.2345,-1.2112;-4.3226,.2871,1.1257;1.7808,1.7629,-.3167;2.4823,2.1181,1.7714;.6049,-3.0196,.9289;3.0342,.7497,-3.1903;-.4627,3.7908,.4661;-.9188,2.371,.305;.2509,2.6865,1.2205;.1872,4.4565,-.7216;-1.2646,4.7483,1.3128;-2.1461,1.8346,.9046;1.6102,2.1875,.9445;-2.9213,.9143,.3435;2.9598,1.0272,-.5928;2.9411,-.3391,.0588;2.9878,.8892,-2.0515;1.7495,-1.0522,.1281;4.1127,-.8597,.5866;1.7439,-2.2968,.7422;4.0915,-2.1098,1.1885;2.9133,-2.8324,1.2687;-.3913,-3.0583,-.0091;-.1358,-3.0972,-1.374;-1.6914,-3.1382,.4708;-1.2008,-3.2182,-2.2564;-2.7427,-3.273,-.4229;-2.5039,-3.3121,-1.789;-.6452,1.928,-.6445;.0439,2.6742,2.2849;.6893,3.7593,-1.3891;.9188,5.1978,-.3954;-.5706,4.9783,-1.3088;-1.658,4.2921,2.2205;-2.1082,5.1428,.7435;-.6452,5.5938,1.6164;-2.432,2.1834,1.8896;3.8589,1.5772,-.2946;.8331,-.6413,-.2783;5.0328,-.2915,.5371;4.9999,-2.5235,1.6058;2.8931,-3.8032,1.7473;.8761,-3.0446,-1.7554;-1.8755,-3.1047,1.5372;-1.0019,-3.2485,-3.3198;-3.7548,-3.3393,-.045;-3.3268,-3.4119,-2.4845; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2739 GEPOL Volume 2937.2009 GEPOL Surface-area 1585.6265 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -2050.68251772 2934.66408600 -4985.34660372 -8644.99338184 3659.64677813 -0.03182740 -4095.16116910 2044.47865138 2.00303445 107.999972344594 107.999972344594 215.999944689188 -151.867659112258 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 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.6136 -2765.6062 -525.2391 -524.6648 -523.4060 -392.9447 -283.7473 -282.9003 -282.7758 -281.7379 -281.5525 -281.2818 -280.6503 -280.5798 -280.3739 -280.3534 -280.3366 -280.0276 -279.9894 -279.9004 -279.8789 -279.8011 -279.7694 -279.7558 -279.6950 -279.5843 -279.3356 -279.3030 -260.8804 -260.8735 -199.7235 -199.7148 -199.4742 -199.4706 -199.4701 -199.4616 -34.2286 -33.0205 -31.5918 -28.4897 -28.4044 -27.6873 -27.1964 -26.6419 -25.9715 -25.3853 -24.1801 -24.1105 -23.7173 -23.6231 -23.1945 -22.8868 -21.9946 -21.2211 -20.6636 -20.1438 -19.6737 -19.1958 -19.0812 -18.7288 -18.2277 -18.0845 -17.5654 -16.8971 -16.6294 -16.5273 -16.2052 -16.1181 -16.0179 -15.9101 -15.7791 -15.4324 -15.0942 -14.7862 -14.6998 -14.6107 -14.3623 -14.2453 -14.1509 -14.0123 -13.8659 -13.8088 -13.5820 -13.3725 -13.2763 -13.0398 -12.9695 -12.9118 -12.8223 -12.7400 -12.4552 -12.4135 -12.3316 -12.0783 -12.0127 -11.8007 -11.7298 -11.6890 -11.5782 -11.4122 -11.1740 -10.8622 -10.2907 -9.6720 -9.4638 -9.3986 -8.8327 -8.4646 0.9444 1.3180 1.4076 1.6612 2.0061 2.2176 2.4722 2.5288 2.9957 3.1816 3.2676 3.7423 3.7541 3.9592 4.0657 4.2840 4.4346 4.5538 4.7131 4.8242 4.9159 5.0966 5.2139 5.2732 5.3384 5.3743 5.5577 5.6879 5.8609 5.9946 6.0839 6.0996 6.3178 6.3613 6.5374 6.5729 6.6622 6.7266 6.9190 7.1011 7.1646 7.3519 7.4591 7.5504 7.6927 7.7630 7.8226 7.8859 7.9871 8.0654 8.1456 8.3213 8.3425 8.3878 8.4943 8.6576 8.7505 8.7543 8.8481 8.9568 8.9916 9.2540 9.3034 9.4907 9.5979 9.6756 9.8475 9.9140 10.0240 10.2162 10.3683 10.4559 10.4682 10.5516 10.6149 10.7461 10.9390 10.9510 11.1276 11.1845 11.2519 11.3740 11.4853 11.5342 11.5790 11.7128 11.7644 11.8525 11.9169 11.9959 12.0770 12.1584 12.3502 12.4096 12.5716 12.6311 12.7571 12.8180 12.8949 13.0621 13.2153 13.2615 13.3295 13.4215 13.4662 13.5450 13.7325 13.8400 13.8766 13.9502 14.0476 14.1427 14.1933 14.2818 14.3334 14.3964 14.5304 14.7154 14.7755 14.8450 14.8956 15.0690 15.0877 15.1069 15.2384 15.2903 15.3444 15.4194 15.5993 15.7150 15.7422 15.8110 15.9030 16.1159 16.1346 16.1840 16.2598 16.3691 16.4004 16.4423 16.6620 16.7876 16.8578 16.9332 17.0358 17.1782 17.3603 17.5889 17.7132 17.7419 17.7987 17.9760 18.0521 18.2858 18.4794 18.6200 18.7737 19.0599 19.1632 19.2992 19.4575 19.5522 19.6075 19.7586 19.8944 20.0861 20.1313 20.3009 20.4494 20.5104 20.5728 20.7431 20.8011 20.8643 21.0131 21.0654 21.2555 21.3998 21.5166 21.5989 21.6606 21.8548 22.0376 22.0687 22.2056 22.4654 22.6431 22.6753 22.9159 23.0470 23.0924 23.2658 23.3139 23.5056 23.7010 23.7739 23.8311 24.0041 24.0499 24.2350 24.3800 24.4960 24.5486 24.6857 25.0288 25.1057 25.3819 25.4575 25.6507 25.7439 26.0091 26.0911 26.2488 26.4524 26.5115 26.7083 26.7557 27.0535 27.1040 27.2221 27.3703 27.3977 27.8264 27.9419 28.0969 28.2702 28.3933 28.5788 28.6444 28.9718 29.0977 29.1049 29.3246 29.4154 29.5177 29.6530 29.6785 29.8723 29.9182 30.2401 30.3539 30.5645 30.6509 30.7116 30.9228 30.9593 31.1262 31.2661 31.3880 31.4332 31.7026 31.8091 32.1739 32.1868 32.2177 32.4273 32.5135 32.6687 32.8042 32.8681 32.9578 33.0457 33.3515 33.5037 33.5682 33.6278 33.7807 33.9866 34.0339 34.2585 34.3661 34.5291 34.7173 34.8381 35.0853 35.2304 35.2875 35.3406 35.4491 35.6941 35.8348 35.9761 36.0581 36.1679 36.3343 36.4063 36.6262 36.6651 36.7606 36.9094 37.0029 37.2294 37.2931 37.5836 37.6654 37.8241 37.8368 38.1371 38.1737 38.2784 38.3715 38.5606 38.6321 38.8184 38.9196 38.9625 39.1242 39.2268 39.3810 39.4937 39.6066 39.7882 39.8872 40.1399 40.3313 40.4134 40.5908 40.6434 40.7130 40.8581 40.9058 41.1367 41.2479 41.4568 41.8209 41.8619 42.0147 42.1196 42.4199 42.5180 42.6507 42.7590 42.9134 43.0204 43.0934 43.2508 43.3830 43.4942 43.8132 43.9420 44.0099 44.1324 44.2569 44.3624 44.4868 44.5449 44.7155 44.8002 45.0128 45.0988 45.2997 45.4204 45.4627 45.6867 45.8854 46.0686 46.1190 46.2835 46.4804 46.6218 46.7038 46.9247 46.9979 47.1604 47.2851 47.5170 47.6026 47.6533 47.9037 48.1737 48.3844 48.4263 48.5351 48.7989 48.9485 48.9942 49.3785 49.4956 49.6209 49.9510 50.0447 50.1857 50.4446 50.5280 50.7183 50.8847 51.0470 51.1739 51.3611 51.6130 51.6769 51.7259 52.0269 52.1474 52.3784 52.5188 52.6954 52.9354 53.0888 53.1823 53.3103 53.4560 53.6770 53.7415 53.8036 54.2687 54.4403 54.4789 55.0089 55.0595 55.2466 55.6226 55.6791 55.8404 56.0120 56.2194 56.5056 56.7102 56.8159 56.9198 57.2091 57.2594 57.4312 57.6009 57.7342 57.9217 58.0526 58.1669 58.2584 58.5107 58.5322 58.7675 59.1247 59.2331 59.3351 59.4577 59.6698 59.9092 60.0425 60.0452 60.1780 60.5503 60.6478 61.0673 61.3498 61.6145 61.7068 62.0055 62.3571 62.6183 62.6381 63.0046 63.3756 63.5754 63.6277 63.8804 63.9849 64.1024 64.3234 64.4939 64.6377 64.8023 64.9693 65.2151 65.3984 65.5411 65.7192 65.7961 66.1977 66.3735 66.5409 66.7036 66.8154 66.9148 67.2636 67.3964 67.6658 67.7576 67.8078 68.0300 68.1103 68.3223 68.7185 68.8092 69.1028 69.2437 69.4567 69.5689 69.9525 70.1388 70.5797 70.6726 70.8424 71.3470 71.3839 71.8888 72.0381 72.4078 72.4955 72.8675 73.2250 73.4256 73.5625 73.6563 73.8265 74.1736 74.3706 74.6655 74.9167 75.0364 75.1005 75.2780 75.5746 75.8470 76.0175 76.0921 76.3819 76.4705 76.7657 76.8505 76.9159 77.0822 77.4005 77.5838 77.6516 77.7727 77.8021 78.0807 78.1107 78.3569 78.5554 78.7226 78.8884 78.9591 79.0991 79.2117 79.4088 79.4618 79.6475 79.7809 79.8469 79.9606 80.1286 80.3295 80.5232 80.6139 80.8465 80.8832 81.0113 81.3868 81.6163 81.7126 81.8294 81.9237 82.0713 82.3289 82.4263 82.4870 82.6802 82.7710 82.7905 83.0477 83.1061 83.2185 83.3795 83.5020 83.6537 83.8257 84.2420 84.2639 84.3572 84.4125 84.5894 84.6583 84.8663 85.0092 85.1234 85.3817 85.6071 85.7336 85.7475 85.7871 85.8593 85.9780 86.0677 86.1574 86.1991 86.3222 86.5635 86.5685 86.7488 86.8620 86.9911 87.0973 87.3128 87.4028 87.5780 87.7570 87.9888 88.0356 88.1365 88.3400 88.3582 88.5160 88.7584 88.8161 88.9271 89.0458 89.2008 89.3063 89.4664 89.5601 89.7047 89.7489 89.9190 90.0572 90.1272 90.2600 90.4110 90.6586 90.8097 90.9271 91.0611 91.1286 91.3203 91.4036 91.5885 91.7223 91.9182 92.0682 92.2032 92.3901 92.5391 92.7068 92.7661 92.7771 92.9550 93.0420 93.1173 93.2508 93.2950 93.3567 93.4529 93.6345 93.7356 93.8014 93.8985 94.0856 94.2841 94.4168 94.5147 94.5765 94.8309 94.9390 95.1181 95.1531 95.3190 95.5510 95.6253 95.7631 96.0648 96.1317 96.2158 96.4056 96.5784 96.6077 96.6481 96.8883 96.9530 97.1330 97.3415 97.5656 97.6770 97.8625 98.0347 98.1086 98.3256 98.3737 98.5767 98.7103 98.7756 98.8674 99.0562 99.2122 99.3485 99.6058 99.7197 99.8364 99.9792 100.2578 100.4154 100.5641 100.7095 101.0580 101.2077 101.2746 101.5761 101.7773 101.9322 101.9897 102.2293 102.5431 102.5763 102.7004 102.9969 103.3122 103.4797 103.7401 103.8305 103.9367 104.5866 104.7223 104.7752 104.8927 105.0104 105.1356 105.3106 105.4923 105.5956 105.6445 105.7352 105.9050 105.9659 106.0937 106.3113 106.4044 106.7167 106.8789 107.0363 107.1459 107.3358 107.4231 107.5944 107.8349 108.0293 108.4185 108.4342 108.6276 108.7144 108.9774 109.0700 109.2624 109.4355 109.5492 109.6899 109.7507 109.8507 110.1847 110.2019 110.3501 110.4064 110.6305 110.8794 110.9921 111.0388 111.3168 111.4120 111.6411 111.7426 111.7810 112.0796 112.2398 112.5370 112.6521 113.1787 113.2377 113.4783 113.5448 113.6846 113.8559 113.9651 114.4267 114.5358 114.7582 114.9804 114.9935 115.1200 115.2868 115.3893 115.6653 115.7292 115.9787 116.1956 116.2572 116.4065 116.8208 116.9344 117.0705 117.1087 117.2839 117.3677 117.5481 117.5586 117.6195 117.8700 117.9727 118.1773 118.3439 118.4000 118.4598 118.5542 118.6987 118.8086 118.9602 119.0565 119.2406 119.3925 119.5973 119.9125 120.0153 120.3555 120.4938 120.5902 120.7685 121.0682 121.1517 121.4551 121.5206 121.7306 121.8161 122.0393 122.1996 122.3149 122.4939 122.7041 122.9999 123.2077 123.4819 124.0541 124.2083 124.2372 124.6636 125.1116 125.5606 125.8022 125.9342 126.3215 126.4556 126.5041 126.5466 126.7852 127.1941 127.2362 127.8781 128.0158 128.2722 128.7423 128.8880 128.9992 129.2534 129.3384 129.3878 129.8228 129.8664 130.0849 130.4560 130.6643 130.7057 130.9251 131.1228 131.3382 131.4748 131.4966 131.7812 131.7954 132.1640 132.2465 132.4305 132.9650 133.1038 133.3076 133.4351 133.8654 134.1400 134.3636 134.5953 134.8006 135.1434 135.3665 135.4978 135.9411 136.5808 136.7990 136.8383 137.2555 137.7313 138.1406 138.2548 138.4697 138.6862 138.8240 139.0865 139.5497 139.7049 139.8008 140.3328 140.3817 140.9327 141.1450 141.4202 141.7916 142.1501 142.3919 142.7710 142.8971 143.5516 143.7524 144.0425 144.3977 144.4340 144.5325 145.0075 145.0967 145.2200 145.3064 145.3518 145.6553 146.3657 146.5636 146.6675 147.2234 147.4328 147.7996 147.9350 148.1527 148.2733 148.3795 148.6504 148.6561 149.2752 149.6335 149.8768 150.2079 150.3806 150.6574 151.0744 151.2814 151.5898 152.0400 152.3837 152.5507 152.7708 153.3158 153.6803 154.0234 154.5690 154.6949 155.0875 155.4242 155.8745 156.2027 156.2809 157.0031 157.2058 157.3373 157.8210 158.2263 158.8450 159.0473 159.3512 159.6541 160.1289 160.4284 160.6999 161.3223 161.3492 161.5811 162.2003 162.7846 163.3062 164.0305 164.4148 166.2522 166.9057 168.5323 169.7479 170.1831 171.5706 172.4185 172.8784 173.3602 174.5678 175.9353 177.4188 177.9997 179.0780 180.8118 181.7739 185.2638 186.9148 187.4808 188.1120 188.1663 189.4192 192.2781 193.0443 193.6347 195.3678 196.3725 198.3675 202.3208 206.2116 206.6536 207.7606 221.5730 222.5367 222.7936 223.2030 223.7030 224.1477 225.9968 226.3278 228.2276 229.8468 295.0325 296.5483 297.6148 298.7848 308.7685 313.9380 609.7389 619.5118 620.7985 625.4102 629.8898 630.8725 631.8555 632.4574 634.1779 634.5104 635.4629 635.7610 636.6221 637.0344 637.3875 640.0684 642.2522 643.2153 647.1852 650.6324 657.4195 658.2350 703.8659 710.6482 876.9964 1199.0413 1212.6500 1215.0766 -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 46 Cl Cl O O O N C 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 -0.057329 -0.063943 -0.282888 -0.425728 -0.324920 -0.085383 0.083310 0.046329 -0.069256 -0.258275 -0.270144 -0.220925 0.375475 0.064027 0.373473 0.027495 -0.227978 -0.190452 -0.214280 0.278841 -0.101921 -0.244675 0.324763 -0.210497 -0.271051 -0.130352 -0.120537 -0.192782 0.083794 0.099588 0.094244 0.099528 0.097189 0.091278 0.101794 0.098734 0.130218 0.147290 0.132063 0.144167 0.158079 0.147688 0.153607 0.143961 0.158927 0.152480 0.154974 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 Cl Cl O O O N C 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 17.0573 17.0639 8.2829 8.4257 8.3249 7.0854 5.9167 5.9537 6.0693 6.2583 6.2701 6.2209 5.6245 5.9360 5.6265 5.9725 6.2280 6.1905 6.2143 5.7212 6.1019 6.2447 5.6752 6.2105 6.2711 6.1304 6.1205 6.1928 0.9162 0.9004 0.9058 0.9005 0.9028 0.9087 0.8982 0.9013 0.8698 0.8527 0.8679 0.8558 0.8419 0.8523 0.8464 0.8560 0.8411 0.8475 0.8450 17.0000 17.0000 8.0000 8.0000 8.0000 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 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 -0.0573 -0.0639 -0.2829 -0.4257 -0.3249 -0.0854 0.0833 0.0463 -0.0693 -0.2583 -0.2701 -0.2209 0.3755 0.0640 0.3735 0.0275 -0.2280 -0.1905 -0.2143 0.2788 -0.1019 -0.2447 0.3248 -0.2105 -0.2711 -0.1304 -0.1205 -0.1928 0.0838 0.0996 0.0942 0.0995 0.0972 0.0913 0.1018 0.0987 0.1302 0.1473 0.1321 0.1442 0.1581 0.1477 0.1536 0.1440 0.1589 0.1525 0.1550 1.2717 1.2409 2.1082 2.0839 2.0897 3.1072 3.7722 3.8068 3.8278 3.9079 3.9129 3.9187 4.1998 4.1864 3.7616 3.6168 4.0672 3.9668 3.9914 3.7326 3.8873 4.0082 3.6408 3.9137 3.9741 3.8670 3.8443 3.8755 1.0424 1.0279 1.0114 1.0005 1.0003 1.0053 1.0004 1.0014 1.0197 1.0136 1.0147 1.0026 0.9892 1.0058 0.9991 1.0094 0.9893 0.9933 0.9914 1.2717 1.2409 2.1082 2.0839 2.0897 3.1072 3.7722 3.8068 3.8278 3.9079 3.9129 3.9187 4.1998 4.1864 3.7616 3.6168 4.0672 3.9668 3.9914 3.7326 3.8873 4.0082 3.6408 3.9137 3.9741 3.8670 3.8443 3.8755 1.0424 1.0279 1.0114 1.0005 1.0003 1.0053 1.0004 1.0014 1.0197 1.0136 1.0147 1.0026 0.9892 1.0058 0.9991 1.0094 0.9893 0.9933 0.9914 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.1594 1.1413 1.1224 0.8857 1.9272 0.9651 0.9372 3.0496 0.9001 0.8921 0.9536 0.9524 0.8736 1.0301 0.9975 1.0343 0.9998 0.9832 0.9947 0.9880 0.9884 0.9937 0.9877 1.8694 0.9468 0.8803 0.9395 0.9837 1.3405 1.3808 1.3841 0.9668 1.4241 0.9846 1.3777 1.4338 0.9808 0.9827 1.3467 1.3599 1.4132 0.9734 1.4126 0.9953 1.4041 0.9788 1.3772 0.9936 0.9937 0 13 1 13 2 12 2 14 3 12 4 19 4 22 5 16 6 7 6 8 6 9 6 10 7 8 7 11 7 28 8 12 8 29 9 30 9 31 9 32 10 33 10 34 10 35 11 13 11 36 14 15 14 16 14 37 15 17 15 18 17 19 17 38 18 20 18 39 19 21 20 21 20 40 21 41 22 23 22 24 23 25 23 42 24 26 24 43 25 27 25 44 26 27 26 45 27 46 -0.028239201 -2050.710756920141 11.93837 -12.18716 -0.24878 11.91520 -10.91469 1.00051 2.20846 -1.24303 0.96544 1.41244 3.59014