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:-2.9719,-.252,2.6751;-4.8331,.3753,.5645;1.6567,-1.6877,-1.1805;1.3677,-2.1736,.9819;1.9939,3.3407,-.1056;4.1594,-1.1753,-3.2651;-1.321,-3.426,-.1014;-1.5875,-2.09,.524;-.4985,-2.2247,-.5283;-.7243,-4.5033,.77;-2.2666,-3.9733,-1.1434;-2.7792,-1.3008,.1952;.9044,-2.0431,-.1233;-3.4316,-.5094,1.0368;3.0243,-1.3966,-.9216;3.2119,-.1122,-.1483;3.6419,-1.2807,-2.2435;2.491,1.0171,-.5151;4.1059,-.0728,.9105;2.6574,2.1872,.2111;4.2832,1.1144,1.6065;3.5554,2.2441,1.2696;.7048,3.272,-.5805;-.2548,2.4707,.0263;.3789,4.0807,-1.6584;-1.5508,2.4813,-.4669;-.9252,4.088,-2.1344;-1.8931,3.2863,-1.5458;-1.2204,-1.9871,1.5388;-.7347,-1.8394,-1.5132;-.0805,-5.162,.1849;-1.5272,-5.1136,1.1864;-.1461,-4.1146,1.6048;-3.1397,-4.4211,-.6659;-1.7701,-4.7521,-1.7237;-2.6161,-3.2184,-1.8459;-3.1648,-1.3584,-.8154;3.5158,-2.2249,-.4011;1.8087,.9831,-1.3561;4.6571,-.9609,1.1913;4.9789,1.1563,2.4336;3.6806,3.1659,1.8228;-.0035,1.8458,.8742;1.1374,4.7016,-2.118;-2.2997,1.8599,.0046;-1.1799,4.7202,-2.9747;-2.9073,3.2897,-1.9219; 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 2868.4570341040 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 6.981e-06 Time for diagonalization 0.304 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.263 sec Total time needed 0.573 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:-2.9719,-.252,2.6751;-4.8331,.3753,.5645;1.6567,-1.6877,-1.1805;1.3677,-2.1736,.9819;1.9939,3.3407,-.1056;4.1594,-1.1753,-3.2651;-1.321,-3.426,-.1014;-1.5875,-2.09,.524;-.4985,-2.2247,-.5283;-.7243,-4.5033,.77;-2.2666,-3.9733,-1.1434;-2.7792,-1.3008,.1952;.9044,-2.0431,-.1233;-3.4316,-.5094,1.0368;3.0243,-1.3966,-.9216;3.2119,-.1122,-.1483;3.6419,-1.2807,-2.2435;2.491,1.0171,-.5151;4.1059,-.0728,.9105;2.6574,2.1872,.2111;4.2832,1.1144,1.6065;3.5554,2.2441,1.2696;.7048,3.272,-.5805;-.2548,2.4707,.0263;.3789,4.0807,-1.6584;-1.5508,2.4813,-.4669;-.9252,4.088,-2.1344;-1.8931,3.2863,-1.5458;-1.2204,-1.9871,1.5388;-.7347,-1.8394,-1.5132;-.0805,-5.1619,.1849;-1.5272,-5.1136,1.1864;-.1461,-4.1146,1.6048;-3.1397,-4.4211,-.6659;-1.7701,-4.7521,-1.7237;-2.6161,-3.2184,-1.8459;-3.1648,-1.3584,-.8154;3.5158,-2.2249,-.4011;1.8087,.9831,-1.3561;4.6571,-.9609,1.1913;4.9789,1.1563,2.4336;3.6806,3.1659,1.8228;-.0035,1.8458,.8742;1.1374,4.7016,-2.118;-2.2997,1.8599,.0046;-1.1799,4.7202,-2.9747;-2.9073,3.2897,-1.9219; 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" 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:-2.9719,-.252,2.6751;-4.8331,.3753,.5645;1.6567,-1.6877,-1.1805;1.3677,-2.1736,.9819;1.9939,3.3407,-.1056;4.1594,-1.1753,-3.2651;-1.321,-3.426,-.1014;-1.5875,-2.09,.524;-.4985,-2.2247,-.5283;-.7243,-4.5033,.77;-2.2666,-3.9733,-1.1434;-2.7792,-1.3008,.1952;.9044,-2.0431,-.1233;-3.4316,-.5094,1.0368;3.0243,-1.3966,-.9216;3.2119,-.1122,-.1483;3.6419,-1.2807,-2.2435;2.491,1.0171,-.5151;4.1059,-.0728,.9105;2.6574,2.1872,.2111;4.2832,1.1144,1.6065;3.5554,2.2441,1.2696;.7048,3.272,-.5805;-.2548,2.4707,.0263;.3789,4.0807,-1.6584;-1.5508,2.4813,-.4669;-.9252,4.088,-2.1344;-1.8931,3.2863,-1.5458;-1.2204,-1.9871,1.5388;-.7347,-1.8394,-1.5132;-.0805,-5.162,.1849;-1.5272,-5.1136,1.1864;-.1461,-4.1146,1.6048;-3.1397,-4.4211,-.6659;-1.7701,-4.7521,-1.7237;-2.6161,-3.2184,-1.8459;-3.1648,-1.3584,-.8154;3.5158,-2.2249,-.4011;1.8087,.9831,-1.3561;4.6571,-.9609,1.1913;4.9789,1.1563,2.4336;3.6806,3.1659,1.8228;-.0035,1.8458,.8742;1.1374,4.7016,-2.118;-2.2997,1.8599,.0046;-1.1799,4.7202,-2.9747;-2.9073,3.2897,-1.9219; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2775 GEPOL Volume 2942.1660 GEPOL Surface-area 1634.9109 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -2050.67320723 2868.45703410 -4919.13024134 -8512.14529463 3593.01505330 -0.03693172 -4095.12563533 2044.45242810 2.00304276 108.000159059299 108.000159059299 216.000318118598 -151.862420818779 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 -2765.6908 -2765.6591 -525.2518 -524.6633 -523.4507 -392.9651 -283.7676 -282.8415 -282.7987 -281.7170 -281.5460 -281.3183 -280.6121 -280.5337 -280.3928 -280.3812 -280.3217 -279.9969 -279.9615 -279.8690 -279.8654 -279.8384 -279.8228 -279.7934 -279.7499 -279.6576 -279.2724 -279.2322 -260.9578 -260.9254 -199.7988 -199.7682 -199.5546 -199.5467 -199.5197 -199.5151 -34.1729 -32.9597 -31.6006 -28.4843 -28.4519 -27.6502 -27.1875 -26.6802 -26.0338 -25.4117 -24.1533 -24.1041 -23.7240 -23.6509 -23.1971 -22.9110 -21.9336 -21.2774 -20.5995 -20.0521 -19.7076 -19.1439 -19.0729 -18.4695 -18.1511 -18.0734 -17.5256 -17.0300 -16.8471 -16.5233 -16.1883 -16.1168 -16.0662 -15.8824 -15.7795 -15.4011 -15.0882 -14.8621 -14.6498 -14.5980 -14.4378 -14.3113 -14.1419 -14.0067 -13.8303 -13.7183 -13.6411 -13.4119 -13.2666 -13.0736 -12.9694 -12.8354 -12.7243 -12.6887 -12.5368 -12.4252 -12.3337 -12.1642 -12.0568 -11.8819 -11.7983 -11.6651 -11.4659 -11.4236 -11.2292 -10.8372 -10.3065 -9.7067 -9.4556 -9.4284 -8.9111 -8.5379 0.9245 1.3154 1.3949 1.6653 1.9719 2.1877 2.4686 2.5360 2.9623 3.1945 3.3523 3.6431 3.7981 4.0168 4.2212 4.2491 4.5347 4.6342 4.7544 4.8011 4.9379 4.9509 5.0522 5.3123 5.3658 5.5519 5.6576 5.8214 5.9634 6.0896 6.1449 6.2500 6.3024 6.3264 6.4333 6.6621 6.7752 6.8402 6.9489 7.0354 7.1927 7.3217 7.5608 7.5983 7.7219 7.8272 7.8464 7.9728 8.0061 8.0742 8.0943 8.2341 8.3435 8.3554 8.4713 8.5682 8.7608 8.7829 8.9830 9.0434 9.1887 9.2280 9.3738 9.4397 9.5507 9.7553 9.9292 10.0596 10.0752 10.1809 10.2651 10.3375 10.4110 10.5105 10.6421 10.7275 10.8862 11.0288 11.0793 11.1928 11.2213 11.4118 11.4652 11.5638 11.5879 11.7945 11.8142 11.8469 11.9619 12.0253 12.0794 12.1339 12.3138 12.3789 12.4674 12.5577 12.6026 12.7134 12.9408 13.0429 13.0556 13.1718 13.2186 13.2519 13.4688 13.5356 13.6440 13.7071 13.8026 13.8733 13.9831 14.0944 14.2018 14.2598 14.3185 14.3753 14.4466 14.5739 14.5905 14.6836 14.7499 14.9488 14.9937 15.0511 15.1267 15.3492 15.3917 15.4689 15.5721 15.5927 15.7067 15.7696 15.8847 16.0212 16.1477 16.2080 16.2678 16.3919 16.4544 16.6353 16.7419 16.7885 16.8891 17.0031 17.1275 17.2575 17.3111 17.3476 17.5917 17.6573 17.7369 17.8754 18.1849 18.2092 18.2740 18.6265 18.7158 18.9578 18.9742 19.1888 19.3975 19.6016 19.6576 19.7619 19.8956 20.0089 20.1419 20.3508 20.4795 20.5147 20.6411 20.7481 20.9212 20.9811 21.1206 21.1384 21.2439 21.3478 21.5387 21.6138 21.7769 21.9308 21.9978 22.1459 22.2153 22.4076 22.5487 22.5852 22.8121 22.8916 23.0700 23.1484 23.3917 23.4360 23.6923 23.7890 23.9196 24.0642 24.1580 24.2511 24.3855 24.6080 24.7196 24.8795 24.9127 25.0213 25.3524 25.4913 25.5658 25.6757 25.8843 26.0097 26.3507 26.3703 26.4961 26.7058 26.8148 26.8517 26.9898 27.2347 27.3749 27.5873 27.6558 27.9495 28.0318 28.2315 28.3703 28.3934 28.4782 28.7034 28.8346 29.0243 29.2494 29.3459 29.4994 29.6134 29.7327 29.8731 29.9477 30.0640 30.2035 30.3593 30.6037 30.6666 30.7927 30.9130 31.0923 31.2860 31.3555 31.5050 31.6485 31.7997 31.9216 31.9859 32.2576 32.2807 32.4156 32.4811 32.8319 32.9010 32.9864 33.1127 33.2134 33.2202 33.4488 33.6424 33.6898 33.7906 33.9321 34.1601 34.3285 34.4139 34.4937 34.7005 34.8974 35.1160 35.2774 35.3352 35.5619 35.6959 35.7939 35.9830 36.0950 36.1668 36.2292 36.5104 36.5398 36.6208 36.6692 36.8042 36.9036 37.1573 37.3507 37.5194 37.6840 37.9038 37.9677 38.0241 38.1463 38.3470 38.4308 38.5139 38.5401 38.7767 38.9798 39.0616 39.1729 39.2485 39.3509 39.5578 39.5764 39.6334 39.8086 40.0177 40.1978 40.3846 40.4306 40.5824 40.6822 40.9073 40.9757 41.2315 41.3585 41.6407 41.8472 41.9617 42.1083 42.2651 42.3095 42.4309 42.6435 42.7977 42.8774 42.9392 43.1681 43.2754 43.3631 43.6238 43.7988 43.9368 43.9816 44.0895 44.2466 44.3535 44.3822 44.5510 44.8173 44.9765 45.0627 45.1787 45.2934 45.5081 45.6171 45.7355 45.8576 46.0510 46.2320 46.3635 46.5609 46.6000 46.7151 46.9029 46.9503 47.2225 47.4676 47.6541 47.7901 47.9271 47.9899 48.2665 48.3076 48.4702 48.6703 48.7881 48.8864 49.0291 49.1393 49.2770 49.6495 49.7332 49.7500 49.9929 50.2924 50.5532 50.6218 50.6951 50.9381 51.2055 51.2528 51.4722 51.4974 51.7285 51.8227 52.0209 52.1950 52.3207 52.4455 52.7179 52.8338 53.0073 53.2108 53.2542 53.4385 53.7645 54.0476 54.1653 54.6266 54.7004 54.8087 55.1434 55.3092 55.4118 55.6461 55.9773 56.0657 56.2247 56.4483 56.5884 56.8211 56.9399 57.3411 57.4133 57.4510 57.6899 57.8565 57.9392 58.0634 58.1789 58.3985 58.4967 58.6331 58.8390 59.0197 59.1953 59.4677 59.6131 59.7532 59.9402 60.1047 60.2036 60.3746 60.4047 60.8731 60.9887 61.1222 61.5076 61.7942 61.9027 62.0919 62.4097 62.6865 62.9996 63.2980 63.3811 63.4921 63.6890 63.9082 63.9419 64.2437 64.3230 64.4744 64.8168 64.8803 65.1663 65.2203 65.3125 65.5000 65.5218 65.7494 65.8344 66.0348 66.3223 66.5401 66.6275 66.9741 67.1413 67.5112 67.5810 67.8974 68.1145 68.1554 68.3408 68.5893 68.7770 68.9331 69.0474 69.2842 69.6701 69.8408 69.9045 70.2904 70.6668 71.0070 71.3154 71.6478 72.0258 72.2665 72.3187 72.3853 72.8376 73.0495 73.4393 73.6471 73.8692 74.0914 74.3087 74.4114 74.5204 74.8910 75.1681 75.2876 75.4892 75.6927 75.7415 75.8202 76.1856 76.3448 76.6296 76.6554 76.8468 76.9779 77.2061 77.2714 77.5762 77.7325 77.8169 77.8981 78.1120 78.2839 78.3983 78.5302 78.6091 78.9531 79.0789 79.2016 79.3371 79.3593 79.5233 79.6462 79.7230 79.8874 79.9771 80.0877 80.1458 80.3531 80.6123 80.8052 80.8805 81.0394 81.2880 81.4808 81.6552 81.6813 81.8801 82.0300 82.1060 82.2046 82.3040 82.4365 82.6156 82.8517 82.8987 83.0595 83.0760 83.2659 83.4716 83.5074 83.6928 83.8745 84.1833 84.3177 84.4143 84.5674 84.6065 84.7731 84.9235 85.0039 85.1233 85.2694 85.3758 85.4145 85.5960 85.8361 85.8928 86.0842 86.1315 86.2536 86.3530 86.4504 86.6111 86.6174 86.7501 86.7657 87.0553 87.1482 87.3638 87.5813 87.7856 87.8127 88.0303 88.2207 88.3400 88.5414 88.6415 88.8310 88.8968 88.9783 89.1153 89.2264 89.2837 89.4523 89.5836 89.6529 89.7288 89.8956 90.0173 90.1592 90.3084 90.4185 90.6249 90.6549 90.7304 90.8667 91.1330 91.2033 91.4280 91.5419 91.6773 91.8063 92.0337 92.2451 92.3457 92.3674 92.6738 92.7113 92.9392 92.9592 93.0217 93.1147 93.1400 93.3498 93.4255 93.5290 93.6533 93.8384 94.0473 94.1301 94.2546 94.2760 94.4208 94.5289 94.6767 94.8524 94.9540 95.1813 95.2490 95.3569 95.4498 95.5463 95.7975 95.8710 96.0339 96.2429 96.3942 96.6059 96.6340 96.8892 97.0574 97.1270 97.2617 97.4173 97.4696 97.6551 97.7295 97.9119 98.0452 98.3352 98.4994 98.5514 98.6215 98.7443 98.8509 98.9871 99.1183 99.3474 99.5228 99.6594 99.7705 99.9827 100.1643 100.4923 100.6543 100.8490 101.1468 101.1943 101.4497 101.6847 101.8825 102.0501 102.2978 102.3855 102.5930 102.6132 102.7377 103.0125 103.1140 103.5585 103.7401 103.8872 104.1131 104.2346 104.5620 104.7387 104.9469 104.9987 105.1161 105.3488 105.5038 105.6000 105.7628 105.8406 105.9962 106.1088 106.1669 106.3263 106.4417 106.5704 106.7900 106.8603 107.0224 107.3210 107.4430 107.5942 107.7704 107.9227 108.0729 108.1121 108.5112 108.5614 108.9148 109.0174 109.1143 109.2726 109.5371 109.7514 109.8430 109.9021 110.1491 110.2957 110.3442 110.4663 110.6810 110.9438 111.0508 111.1249 111.3655 111.4416 111.7644 111.8449 112.0851 112.1415 112.3524 112.5873 112.8776 113.0062 113.1848 113.4551 113.5893 113.6346 113.9195 114.0828 114.2941 114.6529 114.8457 114.9988 115.1178 115.2466 115.3773 115.4582 115.6844 115.8461 116.1636 116.2442 116.3930 116.5383 116.5860 116.6985 116.9244 116.9672 117.1380 117.3117 117.3902 117.5182 117.6994 117.8565 117.9615 118.0069 118.2317 118.3720 118.4940 118.6641 118.7538 118.7770 118.8532 119.1231 119.2667 119.4780 119.6073 119.8208 120.0547 120.1723 120.4233 120.5102 120.6695 120.8615 121.0376 121.3378 121.6054 121.6851 121.9856 122.1996 122.4039 122.4482 122.5739 122.8652 123.4122 123.5593 123.7149 124.1384 124.2731 124.4848 124.7376 125.1222 125.6406 125.7106 126.1776 126.2987 126.3831 126.4861 126.6569 126.9092 127.2302 127.5452 127.6965 127.9848 128.4448 128.7943 128.8577 129.2233 129.3633 129.5174 129.5889 129.7957 129.9262 130.0396 130.2818 130.5566 130.8456 130.9680 131.2238 131.4567 131.4788 131.8176 131.8537 132.0374 132.1547 132.2531 132.4838 132.6672 132.8707 132.9561 133.1906 133.5706 134.3024 134.5106 134.5621 134.8845 135.0533 135.3614 135.6593 135.8252 136.4659 136.7218 136.9761 137.3458 137.7844 137.9867 138.1724 138.4939 138.7257 138.9185 139.4191 139.6658 139.8193 139.8997 139.9206 140.4684 140.8983 141.3415 141.6134 141.8634 142.1149 142.6836 142.9646 143.1194 143.4254 143.8454 144.1159 144.4157 144.4355 144.6790 144.9390 145.0412 145.3244 145.3897 145.7867 146.0131 146.2133 146.5566 146.6119 147.2751 147.5283 147.5959 147.8499 148.0436 148.1067 148.5226 148.7848 149.1959 149.5582 149.6906 149.8767 150.0094 150.5514 150.6848 151.0938 151.1267 151.8361 152.0224 152.1187 152.5851 152.6162 153.0456 153.5323 153.7490 154.4387 154.8254 155.2826 155.5580 155.8341 156.0191 156.5170 156.7107 157.0566 157.3073 157.8687 158.0081 158.7522 159.2020 159.3317 159.5232 160.0689 160.2778 160.6218 161.2961 161.7277 162.0703 162.3098 162.5593 163.4943 163.9369 164.4308 165.4844 166.8590 167.9875 169.3274 169.7701 171.8437 172.3216 172.7723 172.9948 174.6710 175.9971 177.5345 178.3334 178.7279 180.5867 182.3760 185.3376 186.4355 187.1337 187.3352 188.7463 189.5601 192.0168 192.3170 193.3145 195.5272 196.3242 198.8666 201.8839 204.9239 206.2673 207.1446 221.3876 221.7128 222.8490 223.0267 223.5913 224.5840 225.8529 226.0889 228.2434 229.4757 295.3597 295.6530 296.0576 297.3054 308.8891 314.4491 610.1758 618.8924 620.9748 625.7791 629.3768 630.6384 631.7093 632.3406 634.1092 634.3615 635.3284 635.7864 636.7478 636.9868 637.4924 639.9906 642.0826 642.9584 647.3833 650.5827 657.2930 658.1417 704.1700 709.8538 876.1465 1200.2341 1212.3723 1214.8309 -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 -0.060694 -0.069383 -0.285973 -0.463244 -0.340182 -0.101026 0.084053 0.048122 -0.067536 -0.266665 -0.270160 -0.234617 0.395301 0.072223 0.430371 0.012515 -0.220592 -0.191936 -0.207480 0.240616 -0.116419 -0.232114 0.293768 -0.227120 -0.253939 -0.095284 -0.105867 -0.225980 0.081067 0.102078 0.101980 0.099442 0.093735 0.102415 0.099439 0.094286 0.133795 0.145577 0.150650 0.150334 0.162358 0.151405 0.150487 0.148949 0.174405 0.160930 0.155910 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 17.0607 17.0694 8.2860 8.4632 8.3402 7.1010 5.9159 5.9519 6.0675 6.2667 6.2702 6.2346 5.6047 5.9278 5.5696 5.9875 6.2206 6.1919 6.2075 5.7594 6.1164 6.2321 5.7062 6.2271 6.2539 6.0953 6.1059 6.2260 0.9189 0.8979 0.8980 0.9006 0.9063 0.8976 0.9006 0.9057 0.8662 0.8544 0.8493 0.8497 0.8376 0.8486 0.8495 0.8511 0.8256 0.8391 0.8441 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 -0.0607 -0.0694 -0.2860 -0.4632 -0.3402 -0.1010 0.0841 0.0481 -0.0675 -0.2667 -0.2702 -0.2346 0.3953 0.0722 0.4304 0.0125 -0.2206 -0.1919 -0.2075 0.2406 -0.1164 -0.2321 0.2938 -0.2271 -0.2539 -0.0953 -0.1059 -0.2260 0.0811 0.1021 0.1020 0.0994 0.0937 0.1024 0.0994 0.0943 0.1338 0.1456 0.1507 0.1503 0.1624 0.1514 0.1505 0.1489 0.1744 0.1609 0.1559 1.2617 1.2351 2.1269 2.0441 2.0682 3.1092 3.7718 3.8322 3.8308 3.9042 3.9118 3.9359 4.1665 4.1768 3.6997 3.6023 4.0876 3.9247 3.9686 3.7609 3.8964 4.0030 3.6872 3.9510 4.0128 3.7932 3.8685 3.9508 1.0485 1.0313 0.9993 0.9999 1.0180 1.0004 1.0009 1.0054 1.0174 1.0154 1.0142 1.0013 0.9879 1.0037 1.0059 1.0066 0.9755 0.9877 0.9949 1.2617 1.2351 2.1269 2.0441 2.0682 3.1092 3.7718 3.8322 3.8308 3.9042 3.9118 3.9359 4.1665 4.1768 3.6997 3.6023 4.0876 3.9247 3.9686 3.7609 3.8964 4.0030 3.6872 3.9510 4.0128 3.7932 3.8685 3.9508 1.0485 1.0313 0.9993 0.9999 1.0180 1.0004 1.0009 1.0054 1.0174 1.0154 1.0142 1.0013 0.9879 1.0037 1.0059 1.0066 0.9755 0.9877 0.9949 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.1578 1.1146 1.1398 0.8495 1.8737 0.9599 0.9158 3.0537 0.9182 0.8689 0.9544 0.9475 0.8884 1.0291 0.9903 1.0279 1.0162 0.9927 0.9874 0.9858 0.9937 0.9870 0.9885 1.8657 0.9519 0.8793 0.9363 0.9798 1.3324 1.3725 1.3876 0.9648 1.4238 0.9842 1.3847 1.4359 0.9815 0.9822 1.3637 1.3877 1.4052 0.9727 1.4191 0.9846 1.3993 0.9576 1.4179 0.9800 0.9873 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 -0.026569042 -2050.699776273046 9.56335 -10.61181 -1.04845 -12.99068 11.80047 -1.19022 -8.32951 8.61523 0.28573 1.61168 4.09656