Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl F F F 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 C H H H H H H H H H H H H H H H H H H H 1 2 2 2 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:2.0891,-5.4691,-1.5007;5.0833,-5.4697,-1.6934;5.3056,-3.3419,-1.9305;4.2333,-4.4908,-3.3999;-.3746,.0611,-.9423;-1.1927,-1.7924,.0043;-1.9523,4.2618,1.6671;-1.3624,1.9446,-3.4535;1.6231,-1.9837,1.3528;1.6671,-2.7697,.073;1.1617,-1.332,.0704;.638,-2.434,2.4036;2.895,-1.4253,1.9452;2.9123,-3.0446,-.6412;-.2534,-1.0886,-.2601;3.1841,-4.1423,-1.3376;-1.6873,.4551,-1.3327;4.4579,-4.3569,-2.0888;-2.3836,1.1999,-.2221;-1.4957,1.2932,-2.5176;-1.8943,2.4329,.1961;-3.4799,.6301,.4074;-2.5061,3.0851,1.253;-4.0835,1.2966,1.4654;-3.6012,2.5201,1.8985;-2.7518,5.3409,1.9304;-3.8702,5.642,1.1628;-2.3634,6.1714,2.9727;-4.6032,6.7838,1.455;-3.1004,7.3144,3.2457;-4.2251,7.624,2.4932;.8917,-3.5215,-.0181;1.8451,-.5966,-.3382;.2707,-1.584,2.9811;-.2195,-2.9634,1.9963;1.1398,-3.1107,3.0973;2.6571,-.6145,2.6353;3.4264,-2.1946,2.5078;3.579,-1.0226,1.1996;3.6735,-2.2745,-.6153;-2.2828,-.4096,-1.6426;-1.0416,2.8935,-.2902;-3.8609,-.3285,.0803;-4.9325,.8513,1.9667;-4.07,3.0249,2.734;-4.1687,5.0047,.3397;-1.4884,5.9253,3.5612;-5.4733,7.019,.8557;-2.7941,7.9612,4.0579;-4.8007,8.5138,2.7114; 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 1730 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 232 Dim 1238 ENuc 3008.1233630710 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 6.914e-06 Time for diagonalization 0.358 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.293 sec Total time needed 0.663 sec 17 9 9 9 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:2.0891,-5.4691,-1.5007;5.0833,-5.4697,-1.6934;5.3056,-3.3419,-1.9305;4.2333,-4.4908,-3.3999;-.3746,.0611,-.9423;-1.1927,-1.7924,.0043;-1.9523,4.2618,1.6671;-1.3624,1.9446,-3.4535;1.6231,-1.9837,1.3528;1.6671,-2.7697,.073;1.1617,-1.332,.0704;.638,-2.434,2.4036;2.895,-1.4253,1.9452;2.9123,-3.0446,-.6412;-.2534,-1.0886,-.2601;3.1841,-4.1423,-1.3376;-1.6873,.4551,-1.3327;4.4579,-4.3569,-2.0888;-2.3836,1.1999,-.2221;-1.4957,1.2932,-2.5176;-1.8943,2.4329,.1961;-3.4799,.6301,.4074;-2.5061,3.0851,1.253;-4.0835,1.2966,1.4654;-3.6012,2.5201,1.8985;-2.7518,5.3409,1.9304;-3.8702,5.642,1.1628;-2.3634,6.1714,2.9727;-4.6032,6.7838,1.455;-3.1004,7.3144,3.2457;-4.2251,7.624,2.4932;.8917,-3.5215,-.0181;1.8451,-.5966,-.3382;.2707,-1.584,2.9811;-.2195,-2.9634,1.9963;1.1398,-3.1107,3.0973;2.6571,-.6145,2.6353;3.4264,-2.1946,2.5078;3.579,-1.0226,1.1996;3.6735,-2.2745,-.6153;-2.2828,-.4096,-1.6426;-1.0416,2.8935,-.2902;-3.8609,-.3285,.0803;-4.9325,.8513,1.9667;-4.07,3.0249,2.734;-4.1687,5.0047,.3397;-1.4884,5.9253,3.5612;-5.4733,7.019,.8557;-2.7941,7.9612,4.0579;-4.8007,8.5138,2.7114; 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" 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:2.0891,-5.4691,-1.5007;5.0833,-5.4697,-1.6934;5.3056,-3.3419,-1.9305;4.2333,-4.4908,-3.3999;-.3746,.0611,-.9423;-1.1927,-1.7924,.0043;-1.9523,4.2618,1.6671;-1.3624,1.9446,-3.4535;1.6231,-1.9837,1.3528;1.6671,-2.7697,.073;1.1617,-1.332,.0704;.638,-2.434,2.4036;2.895,-1.4253,1.9452;2.9123,-3.0446,-.6412;-.2534,-1.0886,-.2601;3.1841,-4.1423,-1.3376;-1.6873,.4551,-1.3327;4.4579,-4.3569,-2.0888;-2.3836,1.1999,-.2221;-1.4957,1.2932,-2.5176;-1.8943,2.4329,.1961;-3.4799,.6301,.4074;-2.5061,3.0851,1.253;-4.0835,1.2966,1.4654;-3.6012,2.5201,1.8985;-2.7518,5.3409,1.9304;-3.8702,5.642,1.1628;-2.3634,6.1714,2.9727;-4.6032,6.7838,1.455;-3.1004,7.3144,3.2457;-4.2251,7.624,2.4932;.8917,-3.5215,-.0181;1.8451,-.5966,-.3382;.2707,-1.584,2.9811;-.2195,-2.9634,1.9963;1.1398,-3.1107,3.0973;2.6571,-.6145,2.6353;3.4264,-2.1946,2.5078;3.579,-1.0226,1.1996;3.6735,-2.2745,-.6153;-2.2828,-.4096,-1.6426;-1.0416,2.8935,-.2902;-3.8609,-.3285,.0803;-4.9325,.8513,1.9667;-4.07,3.0249,2.734;-4.1687,5.0047,.3397;-1.4884,5.9253,3.5612;-5.4733,7.019,.8557;-2.7941,7.9612,4.0579;-4.8007,8.5138,2.7114; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 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 2941 GEPOL Volume 3006.4354 GEPOL Surface-area 1693.9482 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.6s -1928.18987116 3008.12336307 -4936.31323423 -8623.04224897 3686.72901474 -0.03253626 -3849.82630020 1921.63642904 2.00341034 116.000112380260 116.000112380260 232.000224760520 -157.115605752832 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 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.6448 -675.6566 -675.5132 -675.5035 -525.2478 -524.6455 -523.4078 -392.9388 -286.8532 -283.7541 -282.8465 -281.8449 -281.7126 -281.5715 -281.2696 -280.7274 -280.7197 -280.5476 -280.4881 -280.4289 -280.0354 -280.0171 -279.9852 -279.9559 -279.8392 -279.8281 -279.7790 -279.7324 -279.6384 -279.3708 -279.2840 -260.9125 -199.7531 -199.5084 -199.5028 -39.4472 -36.9489 -36.8115 -34.1678 -33.0198 -31.5995 -28.4810 -28.0570 -27.5345 -27.2326 -26.6693 -25.4392 -24.6540 -24.2733 -23.7129 -23.6432 -23.4283 -23.1015 -22.8349 -22.0013 -21.3649 -20.6026 -20.4335 -20.0987 -19.7244 -19.4820 -19.4031 -19.0295 -18.7740 -18.3234 -18.0861 -17.9657 -17.4581 -16.9787 -16.9370 -16.4108 -16.2402 -16.1338 -16.0160 -15.9986 -15.8688 -15.7338 -15.6385 -15.1896 -14.9722 -14.9335 -14.8156 -14.6997 -14.6409 -14.4474 -14.3258 -14.2685 -14.1980 -14.0679 -13.7774 -13.7514 -13.6602 -13.3986 -13.2973 -13.1279 -13.0715 -13.0430 -12.9365 -12.8581 -12.6665 -12.5084 -12.4275 -12.2830 -12.0809 -12.0134 -11.7563 -11.5617 -11.4761 -11.4402 -10.7740 -10.5016 -9.7301 -9.4986 -9.4238 -9.3644 -8.5561 0.8820 1.0364 1.4182 1.6683 2.0078 2.2065 2.5435 2.8554 2.9551 3.3004 3.6781 3.9098 3.9545 4.0795 4.3569 4.5770 4.6152 4.7051 4.7563 4.8506 4.9622 5.0190 5.0924 5.2300 5.3365 5.5640 5.6176 5.6789 5.8762 6.0021 6.1092 6.1141 6.1664 6.2163 6.2881 6.4845 6.6538 6.7068 6.8364 6.9602 7.0387 7.1874 7.3471 7.3901 7.5079 7.6307 7.6734 7.7225 7.8203 7.8785 7.9521 8.0509 8.1442 8.2549 8.2713 8.2843 8.4440 8.4661 8.6360 8.7172 8.8403 8.9465 9.0001 9.1383 9.2353 9.3267 9.3796 9.4471 9.5065 9.5826 9.8280 9.8694 9.9949 10.0213 10.1431 10.3279 10.4158 10.4367 10.6071 10.7271 10.9694 11.0614 11.1240 11.1801 11.3195 11.3339 11.4468 11.5227 11.5712 11.6152 11.7774 11.8745 11.9698 12.0945 12.1217 12.1811 12.1853 12.3357 12.4853 12.5956 12.6837 12.7587 12.8126 12.8900 13.0333 13.1283 13.1581 13.2683 13.4461 13.5203 13.6367 13.7363 13.8372 13.8705 13.9111 13.9435 14.0914 14.1256 14.3591 14.3942 14.4107 14.4975 14.5905 14.6386 14.7375 14.8617 14.9073 14.9857 15.0769 15.2197 15.4206 15.4716 15.6338 15.6733 15.7554 15.8148 15.9185 15.9611 15.9902 16.0824 16.2490 16.3003 16.3906 16.4606 16.5830 16.6395 16.7488 16.8209 16.9844 17.0169 17.1472 17.1984 17.3906 17.5237 17.5941 17.7940 17.8196 17.9549 18.1322 18.2457 18.3267 18.4513 18.7283 18.8375 19.0032 19.1895 19.3423 19.6040 19.6952 19.7572 19.8621 20.0728 20.1678 20.3255 20.4000 20.5122 20.6073 20.7253 20.7494 20.8689 20.9941 21.0410 21.1131 21.2536 21.3021 21.3405 21.6177 21.7021 21.7813 21.8348 21.9904 22.0396 22.3861 22.5431 22.6946 22.8500 22.8866 23.1191 23.2510 23.2834 23.3453 23.4412 23.5091 23.7551 23.9733 24.0907 24.1536 24.2198 24.2715 24.3441 24.4989 24.5734 24.7113 24.8445 24.8715 25.0346 25.0893 25.3113 25.4816 25.7070 25.8897 26.1404 26.2717 26.4348 26.5075 26.6023 26.8506 27.0003 27.0648 27.2319 27.2787 27.3691 27.5110 27.5765 27.6219 27.8458 27.9305 28.0373 28.1794 28.2679 28.4620 28.7359 28.9252 28.9600 29.0621 29.1856 29.3106 29.4281 29.4843 29.6663 29.7472 29.8823 29.9523 30.0195 30.1817 30.3798 30.4830 30.6047 30.8450 30.9225 30.9596 31.2069 31.2955 31.4501 31.5368 31.7721 31.9224 32.0629 32.1529 32.4028 32.4920 32.6064 32.7338 32.9604 33.0858 33.1470 33.2082 33.3503 33.3952 33.6332 33.8572 33.9314 34.1124 34.2403 34.2632 34.4701 34.6281 34.7982 34.9746 35.0487 35.2264 35.3458 35.4586 35.6159 35.7312 35.8062 35.9334 36.0929 36.1617 36.5491 36.6187 36.6830 36.7772 36.8776 37.0180 37.1396 37.1813 37.3025 37.4160 37.5721 37.6674 37.7711 38.0200 38.1273 38.2263 38.2771 38.3769 38.4658 38.7819 38.8243 38.9581 38.9832 39.1421 39.2491 39.3787 39.4662 39.6263 39.6804 39.9919 40.1245 40.3442 40.4416 40.5001 40.6905 40.8598 40.9820 41.0219 41.1813 41.4233 41.5723 41.6696 42.0540 42.1117 42.2060 42.3398 42.4461 42.7296 42.7438 42.8821 42.9565 43.1091 43.3683 43.4428 43.5088 43.5940 43.8523 43.9180 44.0337 44.2076 44.2706 44.3457 44.4318 44.5822 44.6666 44.8706 45.1298 45.2341 45.3303 45.4245 45.5489 45.7579 45.8282 45.8902 46.0598 46.2533 46.3836 46.5820 46.9007 47.1019 47.1417 47.2053 47.4378 47.5292 47.8512 47.9256 48.0186 48.1060 48.3935 48.5283 48.6558 48.7341 48.9059 49.0639 49.3429 49.4495 49.6096 49.6688 49.9474 50.0916 50.3750 50.6185 50.7062 50.8644 51.0776 51.2575 51.5181 51.6088 51.8753 51.9566 52.1070 52.1950 52.4049 52.4596 52.8047 52.8508 53.0293 53.1549 53.3082 53.3799 53.7053 53.9400 54.1495 54.3691 54.8892 54.9964 55.2338 55.3616 55.4222 55.6399 55.7442 55.9125 55.9616 56.1333 56.2090 56.3753 56.5454 56.9734 57.2009 57.2132 57.3340 57.7905 57.9783 58.0327 58.2957 58.6462 58.7419 58.9881 59.2438 59.4146 59.4825 59.6454 59.8259 59.9616 60.2746 60.3830 60.4925 60.5845 60.7114 60.8964 61.1589 61.4582 61.6918 61.8225 62.1835 62.4965 62.7633 63.0295 63.1818 63.4900 63.6336 63.7766 63.9592 64.0827 64.3778 64.4799 64.5305 64.6962 64.8593 64.9595 64.9895 65.1522 65.3064 65.4505 65.7057 65.9799 66.0923 66.3586 66.3987 66.5747 66.9955 67.0996 67.2098 67.2849 67.4685 67.6531 67.8280 68.1146 68.4409 68.6870 68.6968 69.0130 69.1103 69.2150 69.3078 69.8189 69.9819 70.4143 70.8030 70.9236 71.2080 71.4374 71.7721 71.8888 72.1211 72.2963 72.5340 72.6395 72.8661 72.9737 73.2650 73.6659 73.6837 73.8932 74.0041 74.3667 74.3882 74.4685 74.6673 74.6820 74.9809 75.2407 75.5821 75.6374 75.8315 76.1586 76.2708 76.4004 76.6042 76.7900 76.9696 77.0281 77.4922 77.5604 77.6192 77.7190 77.9754 78.0860 78.1741 78.2133 78.3371 78.4942 78.7369 78.8833 78.9980 79.2555 79.3325 79.3910 79.4731 79.5123 79.6065 79.6946 79.7750 79.8901 80.0308 80.2925 80.4904 80.6435 80.7970 80.8562 81.0184 81.1165 81.3197 81.5862 81.6782 81.7814 81.9519 82.0077 82.1602 82.2606 82.3498 82.6365 82.7017 82.7973 82.9208 83.0170 83.1571 83.2500 83.4524 83.7458 83.8291 83.9433 84.0073 84.1309 84.3285 84.4343 84.5173 84.5572 84.8248 84.9753 85.0282 85.1637 85.3400 85.4070 85.4751 85.5311 85.6965 85.7528 85.8011 85.8636 85.9104 86.1014 86.2577 86.4908 86.5958 86.7168 86.8568 87.0045 87.0586 87.2876 87.5027 87.5731 87.6997 87.8155 87.8228 87.8990 88.1278 88.1786 88.4273 88.5286 88.7467 88.7539 88.8616 88.9564 89.0398 89.2213 89.2475 89.3125 89.4258 89.4791 89.6187 89.6869 89.8735 89.9224 90.0092 90.2728 90.3726 90.5867 90.7127 90.8001 91.0296 91.1277 91.2097 91.3212 91.4667 91.6286 91.7249 91.9121 92.1385 92.3231 92.4576 92.5631 92.6085 92.7330 92.8061 92.9362 92.9877 93.1414 93.2616 93.3421 93.4460 93.5712 93.6313 93.7040 93.8901 93.9392 94.0585 94.2168 94.3911 94.5252 94.5825 94.7485 94.9380 94.9970 95.1702 95.3714 95.4047 95.4599 95.5434 95.7142 95.7748 96.0614 96.1782 96.3943 96.4743 96.5242 96.7045 96.8542 96.9404 97.2004 97.3195 97.3785 97.5735 97.6112 97.7433 97.9115 98.1735 98.2587 98.4076 98.5060 98.6169 98.7549 99.0446 99.1016 99.2426 99.3524 99.4603 99.5683 99.7421 99.9156 100.0386 100.3194 100.5064 100.6712 100.9081 101.2350 101.2821 101.6350 101.6631 101.8503 102.0270 102.5128 102.5695 102.8671 103.0420 103.3554 103.4675 103.5654 103.7669 103.9619 104.1487 104.4999 104.6148 104.7016 104.8506 105.0848 105.2310 105.3842 105.5009 105.5419 105.6924 105.8179 105.9097 105.9487 105.9803 106.1538 106.1755 106.4481 106.6271 106.8268 106.9105 107.0757 107.1412 107.2664 107.4193 107.5396 107.6540 107.7776 107.8724 108.1473 108.2992 108.5447 108.5812 108.6748 108.9681 109.2267 109.3236 109.3297 109.4377 109.5780 109.8097 109.8287 109.9414 110.2520 110.3602 110.4641 110.5882 110.6723 110.8374 110.9249 111.0434 111.1939 111.4224 111.5747 111.6987 111.7497 111.8794 112.0696 112.1685 112.3745 112.5763 112.6972 112.8733 113.0807 113.2875 113.3156 113.3576 113.6537 113.6868 114.1262 114.3442 114.4170 114.5662 114.6594 114.7976 115.0710 115.2379 115.4834 115.6385 115.7568 115.8128 115.9386 116.1340 116.3770 116.5050 116.6970 116.7152 116.9513 117.0279 117.1767 117.3476 117.4290 117.5902 117.6059 117.8963 117.9523 118.1532 118.2993 118.4507 118.5187 118.5664 118.7330 118.8281 119.1250 119.3000 119.3900 119.5701 119.7188 119.8685 120.1070 120.1924 120.4241 120.5760 120.7395 120.9437 121.0022 121.0723 121.5079 121.8211 122.1446 122.1836 122.4590 122.8756 122.9980 123.0328 123.5474 123.6851 123.8417 123.9718 124.1167 124.2496 124.8257 125.0767 125.4135 125.7000 125.7889 125.8657 126.3009 126.5194 126.6537 126.8504 127.2428 127.4259 127.7817 128.0634 128.1842 128.7122 128.7847 128.9623 129.1409 129.2113 129.4684 129.6714 129.7899 130.1223 130.2243 130.3873 130.4389 130.7773 130.9472 131.1711 131.4198 131.6621 131.8401 132.0300 132.1004 132.2084 132.4755 132.7191 132.9116 133.2252 133.4504 133.5692 134.0705 134.3223 134.5760 134.7481 135.0334 135.1729 135.5373 135.6131 136.0010 136.3095 136.6974 137.0052 137.4170 137.4723 138.0875 138.1967 138.3244 138.4852 138.6012 138.8767 139.2438 139.5500 139.6089 140.0504 140.2579 140.3874 141.2334 141.2692 141.3914 141.7371 142.1509 142.6458 143.0202 143.2111 143.9354 144.1168 144.2371 144.3005 144.3812 144.4460 144.8589 145.2511 145.4787 145.5880 145.7845 146.0011 146.3846 146.4838 146.7605 146.8877 147.0452 147.2277 147.4747 147.7901 147.8851 148.1064 148.1924 148.3184 149.0292 149.0830 149.7324 149.8703 150.0574 150.2239 150.4609 150.6470 150.9375 151.4638 151.8383 152.0012 152.1601 152.6013 152.7801 152.9225 153.5204 153.8379 154.5712 154.9213 155.1847 155.4944 156.0924 156.5392 156.7285 156.9260 157.1747 157.3706 157.4864 157.9083 158.7711 159.1914 159.4468 159.6202 159.6565 160.0228 160.3012 160.6404 161.6334 162.0663 162.1040 162.4521 164.0768 164.6266 165.0016 165.4659 166.8340 168.3818 169.6574 170.2283 171.9197 172.3177 172.6307 172.7142 174.4587 175.9273 177.5815 178.4488 179.0053 180.7284 182.1579 184.9051 186.0834 186.6399 187.2840 187.3856 188.3609 188.4898 188.7166 188.7806 188.8528 188.8768 188.8849 189.0682 189.3763 189.7837 192.0194 192.0332 192.2909 192.5999 192.9529 193.4952 194.3859 195.0179 195.8509 196.2738 196.6047 198.6985 201.8191 202.8727 202.9263 204.0531 204.7481 206.2853 206.5169 206.7599 209.2036 209.4906 221.8313 223.2607 223.5177 226.8663 227.6907 228.4534 228.5302 229.1349 232.5249 233.1603 235.0063 238.6912 240.7899 241.4854 244.2232 245.5851 246.8935 247.3339 249.8035 251.3908 294.8648 297.7722 312.3172 616.0311 617.9565 620.4383 625.2677 625.8826 629.6437 631.1638 631.2287 632.1678 633.9633 634.4188 635.1400 636.6279 636.6520 637.3413 637.6397 640.4649 642.1381 642.9583 647.2877 650.5249 657.2050 657.9716 708.0570 876.4621 1200.2791 1213.3877 1214.9008 1556.9508 1559.0449 1560.7855 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 47 48 49 Cl F F F 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 C H H H H H H H H H H H H H H H H H H H -0.070559 -0.173209 -0.171081 -0.173068 -0.280655 -0.444709 -0.328169 -0.087562 0.083410 0.014601 -0.077649 -0.268278 -0.262487 -0.134836 0.403702 -0.077492 0.421452 0.511728 -0.005169 -0.231284 -0.215886 -0.165976 0.205386 -0.134785 -0.158177 0.261834 -0.167640 -0.237805 -0.156362 -0.127647 -0.179457 0.085885 0.097548 0.102029 0.096793 0.098112 0.100278 0.101559 0.091067 0.141371 0.137602 0.135154 0.144989 0.160269 0.159687 0.155434 0.146101 0.158923 0.156982 0.158043 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 Cl F F F 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 C H H H H H H H H H H H H H H H H H H H 17.0706 9.1732 9.1711 9.1731 8.2807 8.4447 8.3282 7.0876 5.9166 5.9854 6.0776 6.2683 6.2625 6.1348 5.5963 6.0775 5.5785 5.4883 6.0052 6.2313 6.2159 6.1660 5.7946 6.1348 6.1582 5.7382 6.1676 6.2378 6.1564 6.1276 6.1795 0.9141 0.9025 0.8980 0.9032 0.9019 0.8997 0.8984 0.9089 0.8586 0.8624 0.8648 0.8550 0.8397 0.8403 0.8446 0.8539 0.8411 0.8430 0.8420 17.0000 9.0000 9.0000 9.0000 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 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 -0.0706 -0.1732 -0.1711 -0.1731 -0.2807 -0.4447 -0.3282 -0.0876 0.0834 0.0146 -0.0776 -0.2683 -0.2625 -0.1348 0.4037 -0.0775 0.4215 0.5117 -0.0052 -0.2313 -0.2159 -0.1660 0.2054 -0.1348 -0.1582 0.2618 -0.1676 -0.2378 -0.1564 -0.1276 -0.1795 0.0859 0.0975 0.1020 0.0968 0.0981 0.1003 0.1016 0.0911 0.1414 0.1376 0.1352 0.1450 0.1603 0.1597 0.1554 0.1461 0.1589 0.1570 0.1580 1.2625 1.1267 1.1323 1.1254 2.1371 2.0697 2.0667 3.1103 3.7467 3.8619 3.8672 3.9026 3.9129 3.8898 4.1723 3.9953 3.7215 4.4833 3.6366 4.0706 4.0892 3.9443 3.8211 3.9049 3.9238 3.7057 3.8814 3.9947 3.8997 3.8966 3.8970 1.0458 1.0346 0.9992 1.0189 1.0002 1.0008 1.0009 1.0067 1.0182 1.0157 1.0241 1.0093 0.9909 0.9937 0.9977 1.0076 0.9906 0.9893 0.9902 1.2625 1.1267 1.1323 1.1254 2.1371 2.0697 2.0667 3.1103 3.7467 3.8619 3.8672 3.9026 3.9129 3.8898 4.1723 3.9953 3.7215 4.4833 3.6366 4.0706 4.0892 3.9443 3.8211 3.9049 3.9238 3.7057 3.8814 3.9947 3.8997 3.8966 3.8970 1.0458 1.0346 0.9992 1.0189 1.0002 1.0008 1.0009 1.0067 1.0182 1.0157 1.0241 1.0093 0.9909 0.9937 0.9977 1.0076 0.9906 0.9893 0.9902 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.1411 1.1328 1.1269 1.1328 1.1422 0.8445 1.8958 0.9285 0.9394 3.0567 0.9037 0.8826 0.9474 0.9540 0.8843 1.0381 0.9970 1.0292 1.0206 0.9914 0.9880 0.9878 0.9868 0.9928 0.9879 1.8265 0.9412 1.0177 0.9174 0.9213 0.9799 1.3835 1.3463 1.4646 0.9582 1.4296 0.9858 1.3624 1.4232 0.9769 0.9663 1.3464 1.3815 1.4130 0.9719 1.4384 0.9826 1.4157 0.9764 1.4030 0.9792 0.9816 0 15 1 17 2 17 3 17 4 14 4 16 5 14 6 22 6 25 7 19 8 9 8 10 8 11 8 12 9 10 9 13 9 31 10 14 10 32 11 33 11 34 11 35 12 36 12 37 12 38 13 15 13 39 15 17 16 18 16 19 16 40 18 20 18 21 20 22 20 41 21 23 21 42 22 24 23 24 23 43 24 44 25 26 25 27 26 28 26 45 27 29 27 46 28 30 28 47 29 30 29 48 30 49 -0.023674568 -1928.213545726078 -32.15304 31.32969 -0.82336 41.05255 -40.37072 0.68184 34.73696 -32.13488 2.60207 2.81311 7.15037