Orca 4.2.1 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 47 48 S O O O O O O N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1 2 2 2 2 2 2 3 3 3 3 3 3 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 5 404.27279999999973 AuxInfo=1/0/N:21,22,28,29,20,19,18,17,27,15,14,25,26,16,24,23,12,13,11,8,10,9,4,5,2,3,6,7,1/E:(1,2)(3,4)(12,13)(17,18)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1,25.1,26.1/rA:49SO1O1O1O1OONNNNN2N2C3C3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;s1;;;;s8;s14;s4s9s15;s14;s15;s17;s18s19;s9;s9;s5s10s11;s11s12s13;s6s12;s7s13;s25s26;s6;s7;s8;s17;s18;s19;s20;s10;s21;s21;s21;s22;s22;s22;s27;s28;s28;s28;s29;s29;s29;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 Number of auxiliary basis functions 1643 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 222 Dim 1190 ENuc 3201.0880321741 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 5.942e-06 Time for diagonalization 0.437 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.278 sec Total time needed 0.718 sec 16 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 404.27279999999973 AuxInfo=1/0/N:21,22,28,29,20,19,18,17,27,15,14,25,26,16,24,23,12,13,11,8,10,9,4,5,2,3,6,7,1/E:(1,2)(3,4)(12,13)(17,18)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1,25.1,26.1/rA:49SO1O1O1O1OONNNNN2N2C3C3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;s1;;;;s8;s14;s4s9s15;s14;s15;s17;s18s19;s9;s9;s5s10s11;s11s12s13;s6s12;s7s13;s25s26;s6;s7;s8;s17;s18;s19;s20;s10;s21;s21;s21;s22;s22;s22;s27;s28;s28;s28;s29;s29;s29;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 404.27279999999973 AuxInfo=1/0/N:21,22,28,29,20,19,18,17,27,15,14,25,26,16,24,23,12,13,11,8,10,9,4,5,2,3,6,7,1/E:(1,2)(3,4)(12,13)(17,18)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1,25.1,26.1/rA:49SO1O1O1O1OONNNNN2N2C3C3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;s1;;;;s8;s14;s4s9s15;s14;s15;s17;s18s19;s9;s9;s5s10s11;s11s12s13;s6s12;s7s13;s25s26;s6;s7;s8;s17;s18;s19;s20;s10;s21;s21;s21;s22;s22;s22;s27;s28;s28;s28;s29;s29;s29;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1799.99587612 3201.08803217 -5001.08390829 -8830.16362748 3829.07971919 -3593.43424965 1793.43837353 2.00365639 110.999931198967 110.999931198967 221.999862397934 -149.350408014112 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2426.6626 -525.1095 -525.0931 -523.3672 -523.3161 -523.0138 -522.4255 -394.1382 -393.7160 -393.4912 -393.4008 -393.0179 -392.8457 -284.0507 -283.5663 -283.2329 -283.1765 -282.5447 -281.4508 -281.4209 -281.4141 -280.6536 -280.3411 -280.3031 -280.1907 -280.1077 -280.0522 -279.9866 -279.9568 -224.1795 -168.5639 -168.4975 -168.4345 -34.1426 -33.7067 -33.5570 -32.7450 -31.7167 -31.3314 -30.8069 -29.2322 -29.1310 -28.8771 -28.4817 -27.9785 -26.8043 -25.3830 -24.3789 -23.8596 -23.7950 -22.9087 -22.7400 -22.4226 -22.2583 -21.6432 -20.7019 -20.3741 -20.2199 -19.4016 -19.0136 -18.8163 -18.4387 -18.1862 -17.6261 -17.3874 -17.1869 -17.0166 -16.9820 -16.7286 -16.4056 -16.3198 -16.2017 -16.1476 -15.9012 -15.8862 -15.6794 -15.3764 -15.1931 -15.0758 -14.8870 -14.8099 -14.7264 -14.4508 -14.0315 -13.9313 -13.8155 -13.6969 -13.2465 -13.1808 -13.1388 -13.0561 -12.9954 -12.8330 -12.7640 -12.6990 -12.4939 -12.2226 -12.1146 -11.9076 -11.5120 -11.4293 -10.9248 -10.8611 -10.7053 -10.5925 -10.4418 -10.0277 -9.5165 -9.2395 -9.1619 -8.8695 0.8655 0.9251 1.3397 1.3622 2.5492 2.9174 3.1343 3.2169 3.3276 3.5781 3.7106 3.9185 4.0270 4.2833 4.3423 4.4207 4.4495 4.6527 4.7307 4.8064 4.8983 4.9589 5.0561 5.1121 5.2275 5.3090 5.3455 5.4975 5.5654 5.7011 5.8915 5.9236 6.0042 6.0354 6.2131 6.3273 6.5425 6.6518 6.7913 6.8549 7.0235 7.2841 7.4223 7.5292 7.5622 7.6413 7.6690 7.8119 7.9287 8.0814 8.2279 8.3445 8.3817 8.4214 8.5383 8.6461 8.9164 9.0639 9.1205 9.2610 9.3756 9.4349 9.5155 9.6659 9.7659 10.0009 10.0809 10.1815 10.2323 10.2881 10.3549 10.4902 10.5361 10.6593 10.8142 10.8928 10.9973 11.0942 11.2064 11.4112 11.5905 11.6090 11.7461 11.8441 11.9383 12.0461 12.1423 12.2392 12.2573 12.3746 12.5373 12.6385 12.7467 12.8359 12.9596 12.9648 13.0657 13.1022 13.2411 13.2870 13.3361 13.4149 13.5389 13.7047 13.7459 13.8049 13.8692 13.9547 14.0758 14.2093 14.2507 14.3094 14.4598 14.4960 14.6327 14.6559 14.8848 14.9462 15.0629 15.1880 15.2809 15.4565 15.5190 15.6265 15.6648 15.7611 15.9546 15.9890 16.1237 16.1827 16.1901 16.3000 16.4042 16.5218 16.7432 16.9268 16.9988 17.1787 17.2371 17.4100 17.5626 17.7144 17.8918 17.9681 18.0546 18.2291 18.2771 18.3023 18.4483 18.6311 18.6963 18.7480 18.7854 19.0263 19.1813 19.3280 19.4076 19.5186 19.6718 19.7727 19.7903 19.8993 20.2465 20.3366 20.4383 20.5436 20.6120 20.7384 20.8551 20.9383 21.0915 21.1884 21.3852 21.4449 21.5890 21.6643 21.7450 21.8711 21.9838 22.1072 22.1823 22.4364 22.5976 22.6481 22.7010 23.0037 23.2310 23.3292 23.4030 23.6115 23.7808 23.8433 24.1386 24.3280 24.3602 24.4781 24.6257 24.7801 24.8178 24.9467 25.2212 25.2456 25.4401 25.4865 25.6893 25.7106 25.9228 25.9893 26.1272 26.2653 26.3251 26.5237 26.5711 26.9123 26.9298 27.0386 27.1623 27.2816 27.4809 27.5492 27.6506 27.7635 27.9258 28.2689 28.3712 28.5690 28.6688 28.7443 28.8996 28.9810 29.0876 29.1113 29.2584 29.4279 29.5294 29.6112 29.6368 29.8505 29.9840 30.1421 30.2973 30.4301 30.4588 30.6457 30.7775 31.0166 31.0889 31.1958 31.3287 31.6988 31.8423 31.9401 32.0362 32.1432 32.2923 32.3936 32.5170 32.7889 32.8692 32.8973 33.1482 33.3580 33.4475 33.5811 33.8172 33.8624 34.0723 34.2239 34.3787 34.4783 34.6216 34.9097 34.9799 35.1710 35.3492 35.4400 35.6076 35.6356 35.9557 36.0398 36.3487 36.4898 36.7082 36.8814 37.0339 37.0645 37.2503 37.5248 37.6342 37.7776 37.8822 38.0128 38.1206 38.2398 38.4130 38.4822 38.7084 38.8879 39.1561 39.2263 39.4079 39.4815 39.6408 39.7082 39.8432 40.0784 40.2144 40.3100 40.3609 40.6528 40.7305 40.8022 41.0150 41.1179 41.1971 41.2963 41.3783 41.4604 41.6266 41.7215 41.8368 41.9025 42.1115 42.2586 42.2838 42.4564 42.5187 42.5773 42.6967 42.8019 43.0626 43.2165 43.3100 43.4197 43.5230 43.7078 43.7790 44.0276 44.1614 44.3272 44.4528 44.5908 44.8756 44.9140 44.9813 45.3400 45.3856 45.4155 45.5533 45.6159 45.7847 46.0527 46.1505 46.2697 46.4296 46.6747 46.8212 46.9944 47.1300 47.3373 47.3708 47.5198 47.6053 47.7520 47.9202 48.1384 48.2807 48.5120 48.7128 48.8922 49.0994 49.1492 49.3708 49.4793 49.6253 49.8088 49.9721 50.1503 50.7347 50.8643 50.9842 51.2472 51.4644 51.6086 51.6348 51.9219 52.1127 52.4127 52.4132 52.6931 52.8957 52.9587 53.0994 53.2843 53.4241 53.4852 53.7401 53.8305 54.1457 54.5331 54.6905 54.9337 55.1269 55.3813 55.7273 56.0572 56.3290 56.4196 56.5766 56.8769 57.0358 57.1973 57.2746 57.3167 57.5724 57.6583 58.0419 58.1037 58.2419 58.4409 58.6999 58.9147 59.4537 59.6482 59.6728 59.7882 60.4182 60.4779 60.5690 60.9243 61.0281 61.0836 61.3241 61.3750 61.5464 61.9117 62.1839 62.3854 62.6387 62.6974 63.1757 63.4449 63.4817 64.0340 64.1057 64.2455 64.4628 64.6212 64.7856 65.2367 65.3007 65.8963 66.0209 66.4484 66.4810 66.5612 66.8253 67.0587 67.1262 67.3872 67.4740 67.6123 67.8670 67.9148 68.0108 68.1596 68.3991 68.7970 69.0024 69.2509 69.3378 69.4664 69.5377 69.9136 70.1164 70.3229 70.5683 70.8333 71.0903 71.5940 71.7316 71.8061 71.9140 72.0745 72.2737 72.5531 72.9590 73.2153 73.5226 73.6823 73.9604 74.0228 74.2075 74.4027 74.7136 75.0585 75.3394 75.6638 75.8437 75.9278 76.2665 76.6106 76.7375 76.8190 76.9109 77.1639 77.2207 77.5202 77.6034 77.8390 77.9728 78.0156 78.1554 78.2901 78.4072 78.5278 78.7384 78.8409 78.8540 79.1119 79.3007 79.3750 79.5325 79.6149 79.8402 79.9150 80.0353 80.1375 80.2122 80.5343 80.7511 80.9251 81.0049 81.2354 81.3232 81.3810 81.4922 81.6461 81.7696 81.8439 82.0396 82.1776 82.3959 82.7289 82.7561 82.8064 83.0797 83.1931 83.2768 83.3421 83.3718 83.5508 83.6947 83.7182 83.8721 83.8788 83.9938 84.3720 84.4348 84.5781 84.6634 84.7179 84.7886 85.0629 85.1036 85.2506 85.3432 85.6359 85.8057 85.8732 86.0461 86.1304 86.1897 86.2603 86.3804 86.6163 86.8019 86.8721 86.9302 87.0687 87.0908 87.2582 87.3423 87.6453 87.6972 87.7233 87.8206 88.0112 88.2238 88.3124 88.4502 88.5046 88.7888 88.8190 89.0281 89.1529 89.2650 89.5527 89.7659 90.0366 90.1182 90.3176 90.3907 90.4272 90.6302 91.0067 91.0350 91.2283 91.5084 91.7036 91.7908 91.8533 92.0156 92.1740 92.2618 92.2902 92.3628 92.4087 92.6496 92.7519 92.9722 93.0716 93.1961 93.3488 93.4518 93.6467 93.7116 93.9130 94.1098 94.2596 94.2886 94.4180 94.5805 94.6999 94.8119 94.9500 95.2078 95.3033 95.3602 95.4513 95.5988 95.7490 95.8612 96.1265 96.2858 96.4293 96.7154 96.7743 96.9863 97.1711 97.3203 97.3448 97.3884 97.4306 97.5315 97.7540 97.9389 98.0525 98.2692 98.3590 98.6493 98.7637 98.7978 99.0098 99.2297 99.3790 99.4769 99.7472 99.9458 100.1732 100.2847 100.3699 100.4266 100.7228 100.8751 101.0258 101.4791 101.5215 101.6946 101.7560 101.9681 102.1292 102.3846 102.6203 102.6534 102.8461 103.0181 103.1441 103.2890 103.5897 103.9648 104.1201 104.2452 104.3017 104.4902 104.6675 104.9374 105.1686 105.2976 105.5088 105.6302 105.8107 105.9578 106.0521 106.1335 106.1501 106.4325 106.5576 106.7945 106.9204 107.1486 107.2386 107.2899 107.5256 107.6317 107.7444 107.8690 108.0117 108.0930 108.3539 108.6358 108.7595 109.0601 109.1415 109.7451 109.8922 109.9001 110.0088 110.2635 110.4842 110.6095 110.6820 110.8050 111.0915 111.3174 111.5649 111.6513 111.9808 112.0398 112.1214 112.3843 112.5175 112.7665 113.0799 113.3709 113.5180 113.6383 113.6605 113.8122 113.9241 114.0385 114.2600 114.3742 114.5778 114.6427 114.7324 114.8767 115.0222 115.5099 115.5976 115.6162 115.6339 116.1101 116.2390 116.4702 116.6068 116.7118 116.8821 116.9144 117.1269 117.2737 117.4096 117.5709 117.7715 117.8274 117.8889 118.0273 118.2530 118.4461 118.6687 118.7193 118.9084 119.1498 119.3463 119.5990 119.7380 119.8663 120.1181 120.4884 120.6084 120.7609 120.8864 121.1878 121.4334 121.7498 122.3332 122.6049 122.7500 123.2834 123.4833 123.6835 123.8908 124.1548 124.4515 124.6000 124.7098 124.9996 125.2917 125.4691 125.7236 125.8932 126.1944 126.4659 126.5393 126.9160 127.1510 127.2656 127.4501 127.7758 127.9896 128.3234 128.4316 128.5436 129.1147 129.1717 129.5932 129.6708 129.8900 130.0338 130.1702 130.3491 130.4552 130.7941 131.0374 131.4737 131.5218 132.1502 132.1885 132.3676 132.5068 132.8757 133.2074 133.3472 133.4737 133.7325 134.1088 135.1637 135.2248 135.3679 135.4654 135.7005 136.0509 136.3061 136.6323 136.8760 136.9118 137.4479 138.0856 138.1806 138.4119 138.5731 138.6282 138.9457 139.1389 139.2682 139.3841 139.7179 139.7955 139.8557 139.9367 140.1837 140.3412 140.5982 140.8493 141.1080 141.1397 141.3065 141.4410 141.6306 141.7877 141.9603 142.0850 142.2562 142.5271 142.5985 142.6228 142.8838 142.9295 143.0390 143.0657 143.1543 143.3508 143.3759 143.6815 143.8074 143.9305 144.2854 144.4794 144.6986 144.7014 145.0556 145.3776 145.5173 145.6239 145.6814 145.8476 145.9800 146.2317 146.3044 146.6472 146.9186 146.9972 147.1860 147.2558 147.5828 147.7702 147.9400 148.0616 148.2491 148.3544 148.4099 148.5800 148.7072 148.8276 149.1489 149.3283 149.4955 149.6746 149.9247 150.0004 150.1698 150.3052 150.5149 150.9308 151.8213 151.9530 152.1627 152.2255 152.3796 152.6687 152.8562 152.9906 153.0579 153.2178 153.4651 153.7024 153.8174 153.9975 154.2884 154.6467 154.7276 154.8525 154.9184 154.9607 155.6024 155.7897 155.8442 156.0168 156.0376 156.0798 156.3402 156.4591 156.8687 157.4162 157.6938 157.9841 158.7272 159.0717 159.4710 159.9826 160.2887 160.6408 161.1657 161.3311 161.5681 162.2759 162.4809 163.4506 163.5704 163.8536 164.0442 164.6590 165.3050 165.5531 166.1061 166.2825 167.4863 167.9736 168.0928 168.2343 168.3730 168.7062 169.8056 170.6864 171.1477 171.4568 172.3412 173.7406 174.0555 174.7182 175.3445 176.1604 176.3958 176.5453 177.1745 178.3483 178.5947 179.0273 179.6090 179.9939 182.1925 182.8193 183.4569 183.9895 184.4969 184.6782 184.8437 185.5713 186.0473 186.9397 187.1138 187.2916 187.5871 188.2097 188.7217 189.5015 189.9127 190.4830 190.6472 190.6894 191.1641 192.0694 192.6625 193.2867 195.7648 196.5327 197.2017 197.6543 198.6340 200.8685 201.0054 201.6532 205.4161 206.7496 210.3902 214.6703 217.9560 259.3626 264.1324 276.8634 618.7595 624.5360 629.8794 632.1113 634.6596 634.9653 635.3971 636.6080 641.4407 643.6741 644.2242 645.2983 646.2158 647.4574 647.7019 648.1342 657.0125 887.7078 892.8342 894.7197 895.2727 900.7386 906.3905 1191.0330 1199.8918 1201.0641 1202.0173 1207.6589 1209.3802 -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 S O O O O O O N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.858086 -0.420590 -0.468959 -0.430782 -0.390752 -0.262093 -0.261014 -0.196251 -0.119424 -0.205987 -0.167988 -0.409149 -0.428671 0.027829 -0.005010 0.326620 -0.175078 -0.162065 -0.093104 -0.137623 -0.179558 -0.220752 0.330364 0.366584 0.385182 0.397481 -0.300102 -0.125514 -0.126268 0.207105 0.153147 0.133353 0.129802 0.128512 0.196751 0.116153 0.089967 0.113206 0.116130 0.106176 0.119549 0.130497 0.125192 0.106542 0.109268 0.112496 0.104094 0.129251 0.167397 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 S O O O O O O N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 15.1419 8.4206 8.4690 8.4308 8.3908 8.2621 8.2610 7.1963 7.1194 7.2060 7.1680 7.4091 7.4287 5.9722 6.0050 5.6734 6.1751 6.1621 6.0931 6.1376 6.1796 6.2208 5.6696 5.6334 5.6148 5.6025 6.3001 6.1255 6.1263 0.7929 0.8469 0.8666 0.8702 0.8715 0.8032 0.8838 0.9100 0.8868 0.8839 0.8938 0.8805 0.8695 0.8748 0.8935 0.8907 0.8875 0.8959 0.8707 0.8326 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8581 -0.4206 -0.4690 -0.4308 -0.3908 -0.2621 -0.2610 -0.1963 -0.1194 -0.2060 -0.1680 -0.4091 -0.4287 0.0278 -0.0050 0.3266 -0.1751 -0.1621 -0.0931 -0.1376 -0.1796 -0.2208 0.3304 0.3666 0.3852 0.3975 -0.3001 -0.1255 -0.1263 0.2071 0.1531 0.1334 0.1298 0.1285 0.1968 0.1162 0.0900 0.1132 0.1161 0.1062 0.1195 0.1305 0.1252 0.1065 0.1093 0.1125 0.1041 0.1293 0.1674 6.0331 2.0880 2.0129 2.0558 2.1199 2.1517 2.1619 3.0808 3.0842 3.0758 3.1593 2.9725 2.9744 3.9784 3.6225 4.0716 4.0718 3.9456 3.9625 3.9781 3.9095 3.9235 4.4079 4.2405 4.0572 4.0247 3.9354 3.8755 3.8697 1.0496 1.0206 1.0062 0.9989 1.0003 1.0714 0.9942 0.9923 1.0140 0.9928 0.9972 0.9938 1.0214 0.9941 0.9968 0.9969 0.9972 0.9946 0.9957 1.0362 6.0331 2.0880 2.0129 2.0558 2.1199 2.1517 2.1619 3.0808 3.0842 3.0758 3.1593 2.9725 2.9744 3.9784 3.6225 4.0716 4.0718 3.9456 3.9625 3.9781 3.9095 3.9235 4.4079 4.2405 4.0572 4.0247 3.9354 3.8755 3.8697 1.0496 1.0206 1.0062 0.9989 1.0003 1.0714 0.9942 0.9923 1.0140 0.9928 0.9972 0.9938 1.0214 0.9941 0.9968 0.9969 0.9972 0.9946 0.9957 1.0362 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.9595 1.8694 1.0738 0.9493 1.8565 1.9999 1.2029 0.8897 1.2110 0.8865 0.9713 0.9228 1.2878 0.9294 0.9016 1.1634 0.8965 1.0954 1.1211 0.9504 1.4953 1.3487 1.4374 1.3087 1.3462 1.4716 0.8858 1.3538 1.4573 0.9357 1.4673 0.9745 1.4314 0.9740 0.9795 0.9832 0.9807 0.9801 0.9825 0.9806 0.9925 1.3793 1.4002 0.9782 0.9849 0.9780 0.9781 0.9780 0.9777 0.9849 0 1 0 2 0 7 0 9 3 15 4 22 5 24 5 27 6 25 6 28 7 13 7 29 8 15 8 20 8 21 9 22 9 34 10 22 10 23 10 48 11 23 11 24 12 23 12 25 13 14 13 16 14 15 14 17 16 18 16 30 17 19 17 31 18 19 18 32 19 33 20 35 20 36 20 37 21 38 21 39 21 40 24 26 25 26 26 41 27 42 27 43 27 44 28 45 28 46 28 47 -0.028688118 -1800.024564237539 -3.93111 1.58583 -2.34529 -5.81623 4.27903 -1.53720 -18.15694 16.18518 -1.97177 3.42801 8.71330