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 S O O O O O O N N N N N 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 2 2 2 3 3 3 3 3 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 5 402.27679999999975 AuxInfo=1/0/N:28,29,21,22,19,20,14,15,27,13,17,18,25,26,16,24,23,11,12,10,8,9,2,5,3,4,6,7,1/E:(1,2)(7,8)(13,14)(18,19)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:48SO1O1O1O1OONNNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s1;;;;;s13;s13s14;s2s13;s16;s8s17;s17;s18;s19;s20s21;s5s9s10;s10s11s12;s6s11;s7s12;s25s26;s6;s7;s13;s14;s14;s15;s15;s19;s20;s8;s21;s22;s10;s27;s28;s28;s28;s29;s29;s29;s9;/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 1632 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 220 Dim 1176 ENuc 3287.9109591111 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 5.007e-06 Time for diagonalization 0.368 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.236 sec Total time needed 0.608 sec 16 8 8 8 8 8 8 7 7 7 7 7 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 1 402.27679999999975 AuxInfo=1/0/N:28,29,21,22,19,20,14,15,27,13,17,18,25,26,16,24,23,11,12,10,8,9,2,5,3,4,6,7,1/E:(1,2)(7,8)(13,14)(18,19)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:48SO1O1O1O1OONNNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s1;;;;;s13;s13s14;s2s13;s16;s8s17;s17;s18;s19;s20s21;s5s9s10;s10s11s12;s6s11;s7s12;s25s26;s6;s7;s13;s14;s14;s15;s15;s19;s20;s8;s21;s22;s10;s27;s28;s28;s28;s29;s29;s29;s9;/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 8 402.27679999999975 AuxInfo=1/0/N:28,29,21,22,19,20,14,15,27,13,17,18,25,26,16,24,23,11,12,10,8,9,2,5,3,4,6,7,1/E:(1,2)(7,8)(13,14)(18,19)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:48SO1O1O1O1OONNNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s1;;;;;s13;s13s14;s2s13;s16;s8s17;s17;s18;s19;s20s21;s5s9s10;s10s11s12;s6s11;s7s12;s25s26;s6;s7;s13;s14;s14;s15;s15;s19;s20;s8;s21;s22;s10;s27;s28;s28;s28;s29;s29;s29;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1782.70222397 3287.91095911 -5070.61318308 -8979.52676867 3908.91358558 -3558.90549678 1776.20327281 2.00365890 109.999880697394 109.999880697394 219.999761394787 -148.039187610631 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2426.6892 -525.1278 -525.1269 -523.4161 -523.3831 -523.2117 -523.0230 -394.0981 -393.7408 -393.5528 -393.0196 -392.8596 -284.0167 -283.5494 -283.2404 -283.1876 -282.4760 -281.6785 -281.5042 -281.4192 -280.5564 -280.4854 -280.3996 -280.2581 -280.2287 -280.1948 -280.0770 -280.0614 -279.9800 -224.2134 -168.6029 -168.5254 -168.4659 -34.1742 -33.7243 -33.5774 -32.7624 -31.9579 -31.3291 -30.8627 -29.3416 -29.1284 -28.4752 -27.9926 -27.1342 -26.9612 -25.3963 -24.6332 -23.9937 -23.8457 -22.7443 -22.3780 -21.8786 -21.5222 -20.7343 -20.3874 -20.1391 -19.6604 -19.4707 -18.9955 -18.8409 -18.3264 -18.2642 -17.6690 -17.4403 -17.1919 -17.1740 -17.0372 -16.7511 -16.5327 -16.3524 -16.2592 -16.1710 -15.9309 -15.9152 -15.5759 -15.2291 -15.1868 -15.0430 -14.8751 -14.8493 -14.7130 -14.4774 -14.3255 -13.7381 -13.5000 -13.2145 -13.1797 -13.1345 -13.0418 -12.9463 -12.8519 -12.6260 -12.5417 -12.3192 -12.1481 -11.9265 -11.5965 -11.5768 -11.3231 -11.0589 -10.8373 -10.8141 -10.6836 -10.5567 -10.4666 -9.9006 -9.8392 -9.2079 -9.0831 0.0682 0.8840 1.0489 1.3345 2.3249 2.4986 2.9115 3.0113 3.3237 3.4854 3.8378 3.8652 4.0284 4.1522 4.2997 4.3594 4.5187 4.5717 4.6654 4.7476 4.8191 4.9192 5.0062 5.0593 5.1670 5.2217 5.4693 5.6546 5.6722 5.8251 5.9091 5.9456 6.0219 6.1930 6.2132 6.3254 6.7139 6.7295 6.8588 6.9253 7.1067 7.2231 7.3309 7.5065 7.6364 7.6480 7.8741 7.9101 8.0590 8.1771 8.2022 8.3254 8.3537 8.4185 8.6077 8.7632 8.8729 8.9901 9.1001 9.3655 9.4451 9.4819 9.6076 9.7625 9.8159 10.0300 10.0887 10.1736 10.2675 10.3083 10.3892 10.5304 10.6118 10.8551 10.9356 10.9865 11.0772 11.1773 11.2785 11.4928 11.6025 11.6882 11.8289 11.8986 12.0181 12.0543 12.1956 12.3477 12.5139 12.5878 12.6443 12.6755 12.7181 12.8930 13.0257 13.1133 13.1504 13.3094 13.4004 13.4855 13.6233 13.6787 13.7383 13.7805 13.8117 13.8765 14.0530 14.0795 14.1378 14.3949 14.4608 14.6019 14.7056 14.7426 14.8526 14.9439 15.0227 15.0859 15.1393 15.2737 15.4013 15.5770 15.6671 15.6854 15.8297 15.8826 16.0057 16.1449 16.1810 16.3533 16.4394 16.5969 16.6099 16.7997 16.9145 17.1100 17.1600 17.3295 17.4285 17.6074 17.6176 17.8813 17.9616 18.2520 18.3291 18.3811 18.5122 18.5533 18.6682 18.8077 19.0136 19.0959 19.2831 19.3257 19.5215 19.6636 19.7532 19.8690 20.0413 20.1569 20.2248 20.3371 20.4170 20.5848 20.6300 20.9121 21.1060 21.1345 21.1611 21.3321 21.4776 21.6631 21.7176 21.8674 22.0377 22.1260 22.3420 22.3782 22.5703 22.6066 22.8018 22.9030 23.1366 23.2264 23.2830 23.3640 23.5466 23.6706 23.8782 23.9085 24.0199 24.3084 24.3945 24.5036 24.6149 24.7727 24.9998 25.1063 25.2237 25.3055 25.4426 25.5245 25.6869 25.7784 25.9658 26.0388 26.0936 26.3182 26.4315 26.6521 26.6979 26.7610 26.9389 26.9804 27.1418 27.3097 27.4478 27.6034 27.7775 27.9176 27.9555 28.1765 28.3309 28.3545 28.4739 28.5995 28.8441 29.0287 29.1409 29.1953 29.3072 29.4836 29.6070 29.6917 29.7585 30.0794 30.3149 30.4863 30.5220 30.7734 30.8811 30.9958 31.2014 31.2610 31.3544 31.6177 31.6534 31.7628 31.8761 31.8997 32.1403 32.3325 32.4538 32.5272 32.7562 32.8271 32.9520 33.1676 33.2199 33.4047 33.4830 33.6704 33.8520 34.0706 34.1522 34.3525 34.5252 34.6724 34.8191 35.1051 35.2048 35.3078 35.4608 35.4752 35.8086 35.8909 36.2266 36.2841 36.4232 36.5727 36.8641 36.9796 37.0643 37.1999 37.3828 37.4283 37.5970 37.8656 37.9507 38.0319 38.2178 38.3401 38.5275 38.7100 38.7849 38.9077 39.2920 39.3247 39.3844 39.4430 39.7551 39.8067 39.8872 40.0304 40.1371 40.2457 40.3739 40.5699 40.6748 40.8564 40.9237 41.0871 41.2749 41.3592 41.3888 41.4755 41.5737 41.7515 41.8925 41.9392 42.1075 42.2555 42.3694 42.6132 42.7151 42.8520 42.9160 42.9787 43.3736 43.4298 43.4766 43.5291 43.8041 43.9133 44.1187 44.1615 44.2918 44.4183 44.5978 44.8099 44.8380 45.0314 45.1915 45.3439 45.7062 45.8459 45.9630 46.0504 46.2206 46.3949 46.5005 46.6757 46.8018 46.9680 47.0137 47.2678 47.5087 47.5717 47.6885 47.9306 48.0251 48.2184 48.3699 48.4810 48.6783 48.8196 48.9942 49.1010 49.2428 49.5050 49.6950 49.8448 50.0712 50.1907 50.2762 50.4746 50.8854 51.0399 51.2267 51.4723 51.5115 51.9221 52.2228 52.4068 52.5489 52.6473 52.8374 53.0194 53.1685 53.3178 53.5040 53.5780 53.7058 53.9300 54.0030 54.4715 54.7123 54.9920 55.1721 55.6479 55.8054 56.0598 56.3644 56.4550 56.6669 56.8790 56.9880 57.2206 57.3457 57.5364 57.7016 57.8059 57.9882 58.3751 58.4309 58.6510 58.8764 59.0631 59.1726 59.2642 59.8125 59.9027 60.0895 60.4989 60.7008 60.8571 61.1363 61.2055 61.3931 61.4537 61.6111 61.9059 62.3226 62.5883 62.7684 62.8352 63.2008 63.2569 63.4636 63.7565 63.9780 64.0701 64.3379 64.3957 64.6215 64.7255 65.0388 65.2254 65.5225 65.8602 66.0461 66.5404 66.7865 66.8953 67.0392 67.1965 67.3641 67.6015 67.7781 67.8878 67.9328 67.9697 68.2230 68.4808 68.8444 68.8871 69.0531 69.1081 69.3649 69.6477 69.7491 69.8890 70.2434 70.5998 70.7334 71.1876 71.4036 71.6615 71.9532 71.9911 72.0317 72.4233 72.6571 72.8231 73.0190 73.2303 73.2908 73.5046 73.8958 74.3074 74.4104 74.7876 75.1232 75.5727 75.6354 75.9624 76.3694 76.4053 76.6539 76.7769 76.9353 76.9806 77.2237 77.3375 77.4938 77.5577 77.6442 77.9130 77.9764 78.1541 78.1897 78.3815 78.4792 78.8041 78.8606 79.0717 79.1339 79.2569 79.3400 79.6897 79.8190 79.8740 80.0760 80.3214 80.3667 80.5323 80.7800 80.9242 81.1510 81.3499 81.3795 81.4461 81.5470 81.8922 82.0333 82.1450 82.3413 82.6188 82.7163 82.8507 83.0024 83.1258 83.3303 83.3371 83.4785 83.5544 83.6314 83.8271 83.9599 84.1110 84.2122 84.3069 84.5264 84.6260 84.7759 84.8056 84.8907 85.1137 85.3033 85.5126 85.5756 85.6285 85.7631 85.9253 86.0195 86.0579 86.1329 86.3698 86.4189 86.5149 86.7131 86.7987 87.0004 87.0312 87.0972 87.1695 87.3951 87.5140 87.6584 87.7997 87.9942 88.0347 88.1556 88.2781 88.4251 88.4781 88.5612 88.8604 88.9394 88.9812 89.1125 89.3255 89.4723 89.5650 89.9029 89.9757 90.2469 90.3924 90.5863 90.6318 90.8322 90.9086 91.2605 91.4063 91.4778 91.6195 91.6914 91.8465 91.9779 92.1767 92.2474 92.2674 92.3937 92.5626 92.6809 92.7012 92.8046 92.9695 93.1499 93.3125 93.4409 93.4969 93.6836 93.7760 93.9910 94.1234 94.3324 94.4488 94.5793 94.6688 94.8494 95.0786 95.1632 95.3928 95.4310 95.5331 95.6042 95.6552 95.7763 95.9342 96.0845 96.2160 96.6731 96.8491 96.9567 96.9979 97.2961 97.3365 97.4304 97.5103 97.7117 97.8376 97.9276 98.0726 98.2148 98.3416 98.5346 98.5473 98.7987 98.9907 99.1246 99.3101 99.4514 99.6107 99.7419 100.1104 100.3270 100.5135 100.6560 100.8565 101.1489 101.4970 101.6292 101.7630 101.9310 102.0713 102.1109 102.4038 102.4967 102.6759 102.8516 102.8933 103.1758 103.3255 103.3547 103.9179 104.0731 104.1520 104.1908 104.3987 104.4899 104.6576 104.8956 105.0860 105.1250 105.4471 105.5629 105.7265 105.8508 105.9704 106.0577 106.1684 106.3203 106.5199 106.5424 106.9590 107.0583 107.1784 107.4392 107.6403 107.7718 107.9229 108.0605 108.3563 108.4091 108.6319 108.9263 109.0129 109.2115 109.3871 109.5885 109.8708 110.1547 110.2505 110.4448 110.5192 110.7677 110.9098 111.1026 111.2348 111.2965 111.4763 111.6745 111.9146 112.0281 112.1760 112.3489 112.5008 112.6641 112.7478 112.9945 113.3986 113.4572 113.7273 113.7549 113.7908 113.8926 114.4090 114.5410 114.6579 114.8203 114.9567 115.0651 115.3878 115.5090 115.6785 115.7311 115.8987 116.1927 116.2504 116.3671 116.7204 116.8857 117.0107 117.1448 117.3203 117.3694 117.4249 117.6256 117.8159 117.9061 118.0187 118.2288 118.3250 118.5038 118.6924 118.7484 118.8326 119.0016 119.2192 119.3278 119.5480 119.8362 119.9197 120.2947 120.5000 120.5433 120.9489 121.3947 121.8159 121.9924 122.2626 122.2963 122.8420 123.2324 123.3838 123.6003 123.6873 124.0860 124.2039 124.4365 124.5524 124.5858 124.6773 125.2377 125.4448 125.6055 126.0409 126.0734 126.5626 126.7082 126.8232 126.9506 127.4355 127.7925 127.8095 128.3967 128.4631 128.5871 129.0213 129.2088 129.4953 129.7147 129.7861 130.0122 130.2423 130.2654 130.4737 131.0712 131.6631 131.7988 132.0260 132.1385 132.3588 132.4579 132.6975 133.2428 133.4800 133.7030 133.8572 134.0946 134.1649 134.4614 134.6498 135.0938 135.2914 135.3784 135.7522 135.9895 136.2026 136.4191 136.7405 136.8304 137.3633 137.5617 138.0824 138.2000 138.4577 138.6368 138.8125 139.1442 139.2336 139.5660 139.6281 140.0193 140.2682 140.3354 140.3676 140.7869 140.9175 141.2618 141.3628 141.4766 141.6540 141.8186 142.0203 142.3035 142.4170 142.4464 142.5139 142.7637 142.8374 142.9296 142.9369 143.1791 143.3804 143.4329 143.5475 143.7333 143.9230 144.1799 144.3456 144.5771 144.8880 144.9967 145.1367 145.4789 145.6058 145.6422 145.8315 146.0743 146.1862 146.2765 146.4678 146.6049 146.6323 147.0520 147.1490 147.5058 147.7401 147.9119 148.0956 148.2679 148.3574 148.4838 148.6856 148.8142 149.0928 149.4013 149.4928 149.5691 149.9476 150.4932 150.5595 151.0774 151.1849 151.4148 151.6249 152.0221 152.1569 152.4398 152.5688 152.5886 152.6865 152.9667 153.2494 153.4877 153.7182 153.9742 154.5219 154.7234 154.9896 155.0862 155.2260 155.4122 155.5865 155.6238 155.9488 156.3719 156.5060 156.7406 156.8167 157.2873 157.4169 157.7234 157.8646 158.4170 158.9261 159.6168 159.9387 160.3966 161.1168 161.5874 161.9423 162.3072 162.8174 163.5046 163.7739 163.8177 164.7145 165.0653 166.0104 166.3090 166.9211 167.4463 167.9491 168.0429 168.2096 168.3486 168.6362 170.5252 170.6451 171.8463 172.2933 172.5903 173.7385 174.7736 175.1528 176.0917 176.4439 176.8213 177.2515 177.6672 178.3602 178.9298 179.3609 179.7809 181.9680 182.6326 182.8254 183.6574 184.7635 185.1039 185.1212 185.9784 186.2265 186.9722 187.2464 187.2856 187.6705 188.2068 188.8121 188.9352 189.9965 190.3102 190.6991 190.9219 191.3978 192.0057 192.5161 193.3325 195.1465 196.9615 197.0241 197.5497 197.8211 200.6773 200.8448 201.0255 205.5597 206.9302 209.7153 214.2526 217.3403 256.9754 264.1436 276.6503 621.7347 624.1409 630.0367 630.3904 632.8408 634.6570 635.1905 635.4793 636.6015 639.6449 640.9498 641.7585 643.7061 645.3117 645.5969 646.0485 646.6790 657.2669 888.0228 891.5200 894.2189 894.8034 905.5409 1191.1661 1200.3002 1200.9820 1202.7165 1207.8678 1209.7257 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 S O O O O O O N N N N N 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 0.861247 -0.392359 -0.408778 -0.464899 -0.346503 -0.261130 -0.263030 -0.219040 -0.195970 -0.158714 -0.405254 -0.388067 -0.098783 -0.117621 -0.114242 0.281796 -0.016833 0.130475 -0.134239 -0.240503 -0.149413 -0.081635 0.262879 0.329825 0.390587 0.384610 -0.297305 -0.116975 -0.125506 0.075783 0.093500 0.082412 0.078083 0.100650 0.125673 0.163924 0.206705 0.127959 0.132398 0.167998 0.129067 0.112767 0.093946 0.129326 0.109321 0.125009 0.103703 0.197155 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 S O O O O O O N N N N N 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 15.1388 8.3924 8.4088 8.4649 8.3465 8.2611 8.2630 7.2190 7.1960 7.1587 7.4053 7.3881 6.0988 6.1176 6.1142 5.7182 6.0168 5.8695 6.1342 6.2405 6.1494 6.0816 5.7371 5.6702 5.6094 5.6154 6.2973 6.1170 6.1255 0.9242 0.9065 0.9176 0.9219 0.8994 0.8743 0.8361 0.7933 0.8720 0.8676 0.8320 0.8709 0.8872 0.9061 0.8707 0.8907 0.8750 0.8963 0.8028 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 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 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 0.8612 -0.3924 -0.4088 -0.4649 -0.3465 -0.2611 -0.2630 -0.2190 -0.1960 -0.1587 -0.4053 -0.3881 -0.0988 -0.1176 -0.1142 0.2818 -0.0168 0.1305 -0.1342 -0.2405 -0.1494 -0.0816 0.2629 0.3298 0.3906 0.3846 -0.2973 -0.1170 -0.1255 0.0758 0.0935 0.0824 0.0781 0.1006 0.1257 0.1639 0.2067 0.1280 0.1324 0.1680 0.1291 0.1128 0.0939 0.1293 0.1093 0.1250 0.1037 0.1972 6.0174 2.0758 2.1054 2.0159 2.1573 2.1502 2.1491 3.0659 3.0805 3.1628 2.9479 2.9402 3.7514 3.9223 3.9351 3.8941 3.6464 3.8542 3.9530 4.0416 3.9432 3.8815 4.4920 4.2580 4.0021 4.0468 3.9389 3.8641 3.8794 1.0128 1.0315 1.0203 1.0205 1.0380 1.0052 1.0084 1.0546 1.0014 1.0004 1.0352 1.0216 0.9941 0.9997 0.9968 0.9967 0.9945 0.9969 1.0795 6.0174 2.0758 2.1054 2.0159 2.1573 2.1502 2.1491 3.0659 3.0805 3.1628 2.9479 2.9402 3.7514 3.9223 3.9351 3.8941 3.6464 3.8542 3.9530 4.0416 3.9432 3.8815 4.4920 4.2580 4.0021 4.0468 3.9389 3.8641 3.8794 1.0128 1.0315 1.0203 1.0205 1.0380 1.0052 1.0084 1.0546 1.0014 1.0004 1.0352 1.0216 0.9941 0.9997 0.9968 0.9967 0.9945 0.9969 1.0795 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.9770 1.8627 1.0333 0.9634 1.8768 2.0454 1.2045 0.8827 1.2002 0.8912 0.9925 0.9209 1.1424 0.9056 1.1006 1.1232 0.9523 1.4456 1.2850 1.4799 1.3397 0.9065 0.9002 1.0022 1.0095 0.9683 1.0008 1.0125 1.0118 1.0036 0.9134 1.2690 1.4043 1.4271 1.4502 0.9698 1.4113 0.9577 1.3908 0.9938 0.9884 1.3980 1.3795 0.9831 0.9810 0.9737 0.9872 0.9784 0.9853 0.9780 0 2 0 3 0 7 0 8 1 15 4 22 5 24 5 27 6 25 6 28 7 17 7 36 8 22 8 47 9 22 9 23 9 39 10 23 10 24 11 23 11 25 12 13 12 14 12 15 12 29 13 14 13 30 13 31 14 32 14 33 15 16 16 17 16 18 17 19 18 20 18 34 19 21 19 35 20 21 20 37 21 38 24 26 25 26 26 40 27 41 27 42 27 43 28 44 28 45 28 46 -0.032842353 -1782.735066326454 8.67466 -5.78451 2.89015 -16.63618 14.73164 -1.90455 -3.80341 3.27046 -0.53295 3.50204 8.90149