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 3310.9368063984 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 5.723e-06 Time for diagonalization 0.444 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.292 sec Total time needed 0.739 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1799.99046775 3310.93680640 -5110.92727415 -9050.31789606 3939.39062191 -3593.43742496 1793.44695721 2.00364857 111.000271703675 111.000271703675 222.000543407349 -149.344312160081 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 -2426.6340 -524.8448 -524.8020 -523.4408 -523.3631 -522.7926 -522.6972 -393.7473 -393.7187 -393.7051 -393.5951 -392.6939 -392.4973 -283.8038 -283.2145 -282.9277 -282.8586 -282.7644 -281.4771 -281.1977 -281.1775 -280.9274 -280.5370 -280.4446 -280.2760 -280.2109 -280.1661 -280.1423 -279.7538 -224.1617 -168.5398 -168.4852 -168.4144 -34.1741 -33.4191 -33.2674 -32.5120 -31.9474 -31.0202 -30.8893 -29.3475 -29.0851 -28.9134 -28.2760 -27.6830 -26.9335 -25.0853 -24.5198 -23.9298 -23.5521 -23.1526 -22.5175 -22.4522 -22.1356 -21.4283 -20.5265 -20.4304 -20.0505 -19.3196 -18.7453 -18.6486 -18.5317 -18.1927 -17.8421 -17.3407 -17.0170 -16.9118 -16.7275 -16.5637 -16.4362 -16.1870 -16.0529 -16.0408 -15.9319 -15.8668 -15.6376 -15.5943 -15.0287 -14.8964 -14.8837 -14.7411 -14.5613 -14.2798 -14.1878 -14.0555 -13.9230 -13.7777 -13.3888 -13.2087 -12.9908 -12.9016 -12.8316 -12.7732 -12.7161 -12.5851 -12.4938 -12.1981 -11.9373 -11.7450 -11.6359 -11.3857 -10.7807 -10.6159 -10.5141 -10.3253 -10.2910 -10.2128 -9.5657 -9.5072 -9.2191 -8.8564 0.8491 1.1735 1.2510 1.6719 2.4752 2.8755 3.1500 3.3063 3.4235 3.5725 3.8811 4.0036 4.0720 4.2868 4.3952 4.4605 4.5543 4.6628 4.7519 4.7969 4.9191 4.9721 5.0143 5.0748 5.2221 5.3416 5.4324 5.4752 5.5776 5.6302 5.6956 5.8474 5.9680 6.2311 6.2452 6.3822 6.5399 6.7307 6.7951 6.9369 7.1116 7.1872 7.2962 7.3781 7.6362 7.7064 7.8027 7.9249 8.1081 8.1781 8.3916 8.4120 8.5255 8.5583 8.8254 8.9328 9.0691 9.1537 9.1697 9.3719 9.5053 9.5978 9.6353 9.8381 9.9945 10.0991 10.1577 10.2307 10.3422 10.4354 10.5132 10.6453 10.7563 10.8943 10.9945 11.0997 11.2142 11.3631 11.4404 11.6188 11.6893 11.7857 11.8278 11.9893 12.1120 12.1988 12.2842 12.3280 12.4916 12.5545 12.6498 12.6892 12.8394 12.9561 12.9742 13.2235 13.3749 13.4203 13.4450 13.5219 13.6650 13.7119 13.7574 13.8029 13.8874 14.0201 14.0804 14.1285 14.1788 14.2202 14.3903 14.4930 14.5604 14.5993 14.6625 14.7882 14.8542 14.9817 15.0481 15.1371 15.2282 15.4256 15.5009 15.6048 15.7691 15.8887 15.9240 16.0745 16.1230 16.2589 16.3570 16.4381 16.5747 16.6661 17.0257 17.0868 17.2478 17.3075 17.3477 17.5521 17.6588 17.7997 17.9906 18.1827 18.2401 18.3262 18.3902 18.4990 18.7034 18.8191 18.9367 19.0267 19.2472 19.2715 19.3669 19.6525 19.6969 19.8242 19.9402 20.0302 20.1874 20.2907 20.4275 20.4809 20.5174 20.6436 20.7970 21.0001 21.1126 21.2335 21.3622 21.5054 21.5159 21.7022 21.8010 21.9248 22.0180 22.1297 22.3046 22.4063 22.7129 22.8164 22.8323 22.9462 23.1767 23.4413 23.5289 23.5833 23.7185 23.9034 24.0443 24.3059 24.4516 24.7114 24.7629 24.8611 24.9409 25.0271 25.0875 25.1939 25.3680 25.4016 25.5474 25.5989 25.6445 25.9820 26.1197 26.2708 26.4012 26.4527 26.5690 26.7813 26.8600 27.0216 27.1316 27.3002 27.5388 27.6152 27.8007 27.9583 28.1198 28.2217 28.3843 28.5410 28.5915 28.6727 28.7991 28.9769 29.1042 29.1551 29.3217 29.4964 29.5524 29.6583 29.8025 29.9593 30.1170 30.2271 30.3313 30.3656 30.5625 30.6993 30.8655 30.9223 31.2499 31.4062 31.4477 31.6016 31.6992 31.8461 31.9358 32.0539 32.1204 32.3210 32.5070 32.6050 32.7195 32.8320 33.0323 33.2157 33.3192 33.3768 33.4018 33.5625 33.8018 34.1721 34.3123 34.3665 34.5130 34.7167 34.8528 35.0224 35.1276 35.4536 35.5172 35.8197 35.8581 36.0102 36.3402 36.4742 36.5202 36.6489 36.8382 37.0692 37.1795 37.4331 37.5257 37.6575 37.7015 37.9676 38.1440 38.1941 38.3082 38.5274 38.6339 38.8447 39.1112 39.2126 39.2529 39.3802 39.4996 39.6366 39.7522 39.8661 40.0837 40.1408 40.2592 40.4724 40.5159 40.6378 41.0205 41.1178 41.2357 41.3594 41.4673 41.5138 41.6850 41.7825 42.0442 42.0991 42.2220 42.3388 42.4732 42.5565 42.6906 42.7519 42.8262 43.0051 43.0593 43.2039 43.3446 43.6961 43.7309 43.8500 43.9274 44.1075 44.1619 44.2173 44.3267 44.6101 44.7274 44.8033 44.9368 45.1642 45.2566 45.4525 45.5374 45.8380 45.9432 46.0363 46.2408 46.4748 46.5416 46.6303 46.8526 47.0239 47.1684 47.3185 47.5522 47.6068 47.8002 48.0094 48.1732 48.2970 48.4845 48.5777 48.8173 48.9832 49.1056 49.1661 49.3805 49.5696 49.7364 49.8050 50.0698 50.1420 50.3141 50.4797 50.7459 50.9100 51.1156 51.3543 51.5492 51.8573 52.0440 52.1173 52.3659 52.5785 52.7157 52.9395 52.9696 53.1969 53.3713 53.6679 53.8131 53.8477 53.9550 54.1147 54.4698 54.6618 54.8269 55.1421 55.5251 55.6148 55.9412 56.1194 56.2207 56.4582 56.7677 56.9715 57.1166 57.2289 57.3779 57.6369 57.7925 57.9171 58.0468 58.2449 58.3628 58.6830 59.0737 59.2307 59.5557 59.6075 60.0533 60.2222 60.3302 60.5570 60.6622 60.9871 61.0859 61.3426 61.4887 61.8046 61.9511 62.2002 62.7072 62.7775 62.9456 63.4444 63.5445 63.8850 63.9412 64.2863 64.3863 64.4707 64.5142 64.9690 65.3698 65.4065 65.5881 65.8615 66.2757 66.3209 66.5571 66.7058 66.7832 67.0914 67.3639 67.5294 67.6094 67.7855 67.9286 68.2012 68.3836 68.5369 68.6661 68.8209 69.1839 69.5560 69.6700 69.8300 70.0528 70.2386 70.4581 70.5845 70.8948 70.9709 71.1468 71.6007 71.9668 72.0394 72.2276 72.4136 72.6697 72.7935 73.1472 73.2883 73.6938 73.8977 74.0495 74.2340 74.4291 74.6788 74.8742 75.3409 75.4652 75.8751 76.0361 76.2663 76.2968 76.4150 76.4786 76.5549 77.2632 77.4938 77.7050 77.8141 77.9198 78.0502 78.1417 78.3311 78.4548 78.5183 78.6251 78.7760 78.9786 79.1065 79.1790 79.3044 79.4240 79.6576 79.7203 79.8527 80.0063 80.1604 80.3289 80.4323 80.5112 80.8658 81.0360 81.0808 81.2947 81.3075 81.5364 81.5971 81.7943 81.9038 82.0080 82.1913 82.4161 82.6391 82.6859 82.8426 82.9737 83.0158 83.0982 83.3538 83.4542 83.5957 83.7084 83.7803 83.8746 83.9161 84.1082 84.2327 84.2481 84.3450 84.4912 84.5794 84.6840 84.9597 85.0304 85.2703 85.3330 85.5694 85.6820 85.8416 85.8545 85.9397 86.1148 86.3465 86.3814 86.5621 86.6723 86.8699 86.9412 87.0742 87.2529 87.4202 87.6189 87.6910 87.7838 87.8142 88.1139 88.2405 88.3291 88.3829 88.6759 88.6815 88.7996 89.0453 89.1646 89.2381 89.3557 89.4411 89.5981 89.7594 89.9611 90.1232 90.2445 90.3953 90.6975 90.8244 91.0641 91.2618 91.3425 91.6863 91.7664 91.9064 91.9814 92.1579 92.2527 92.2904 92.3829 92.5399 92.6064 92.8695 92.9128 93.0459 93.2348 93.2995 93.5712 93.6756 93.7120 93.8843 94.0168 94.1315 94.2477 94.3266 94.5130 94.6527 94.7142 94.9785 95.1009 95.1958 95.3377 95.4473 95.5572 95.6495 95.7474 95.8433 96.0492 96.2307 96.3128 96.5352 96.7544 96.9259 97.1145 97.1326 97.2725 97.3158 97.5057 97.6390 97.7394 97.8076 98.0157 98.1968 98.4209 98.5627 98.6025 98.8551 98.9238 99.0213 99.2939 99.5818 99.6643 99.7105 99.8551 99.9331 100.0982 100.2035 100.6312 100.7901 101.0379 101.1615 101.3458 101.7636 101.9024 102.0243 102.0653 102.2913 102.5484 102.6437 102.9578 103.1254 103.1532 103.2716 103.6983 103.9667 104.1402 104.2999 104.3533 104.4645 104.7353 104.8682 104.9492 105.2174 105.4025 105.4336 105.4652 105.6509 105.7763 105.9473 106.2436 106.3786 106.6175 106.7347 106.7821 106.9497 107.0755 107.2596 107.4101 107.5633 107.5729 107.7714 108.1616 108.3389 108.4751 108.6880 108.8946 109.1085 109.3713 109.5848 109.7170 109.7464 109.8203 110.0959 110.6811 110.8771 110.9101 110.9773 111.4164 111.4861 111.5478 111.6911 112.0565 112.2206 112.2950 112.5481 112.5741 112.9411 113.0471 113.1621 113.2875 113.4151 113.6939 113.8537 113.9360 114.0064 114.1460 114.2260 114.5221 114.5953 114.8600 115.1693 115.2864 115.4013 115.4353 115.6578 115.8022 115.8789 116.2564 116.2686 116.3574 116.5943 116.7623 117.1340 117.3567 117.4544 117.6902 117.8646 117.9285 117.9646 118.1455 118.2499 118.2717 118.5093 118.5877 118.6683 118.8348 119.0503 119.1898 119.3683 119.5402 119.7803 119.9214 120.0263 120.1082 120.4666 120.8559 121.1202 121.2660 121.7220 122.1290 122.2917 122.5208 122.7929 123.1343 123.4870 123.7192 123.7816 123.9857 124.4299 124.5140 124.6807 125.0529 125.0900 125.5855 125.6631 126.1825 126.3616 126.4474 126.9152 127.0243 127.4290 127.5299 127.7720 127.8976 128.3032 128.5247 128.6716 128.7641 129.3676 129.6742 129.7420 130.0597 130.1479 130.2100 130.4600 130.6662 130.8203 130.9936 131.4071 131.6245 131.9037 132.0604 132.2994 132.5008 132.9210 133.0127 133.1790 133.5967 133.9158 134.1035 134.6778 134.8248 135.1554 135.4250 135.7555 135.9387 136.0888 136.3001 136.4453 136.7328 137.4174 137.5919 137.7860 137.9418 138.5702 138.6939 138.7701 138.9640 139.1275 139.4721 139.5308 139.7828 140.1346 140.1528 140.2239 140.3647 140.5913 140.9518 141.0771 141.2028 141.5348 141.5437 141.7786 141.8263 141.9610 142.1626 142.4373 142.4858 142.5340 142.7345 142.8273 142.9024 143.0909 143.1979 143.3063 143.4159 143.7225 143.8003 143.9582 144.1286 144.1836 144.3235 144.4154 144.7586 144.9519 145.0571 145.3622 145.4179 145.7969 145.8901 145.9828 146.1097 146.2014 146.4142 146.4964 146.6717 147.1473 147.2262 147.2744 147.5014 147.5451 147.7075 148.1049 148.2749 148.4806 148.6820 148.8448 148.9404 149.0784 149.1585 149.4242 149.7458 149.7720 149.8432 150.1430 150.4621 150.8081 150.9238 151.2061 151.2897 151.7483 152.2558 152.3656 152.6179 152.9107 153.1034 153.1524 153.2069 153.5104 153.5390 153.8446 154.0216 154.3124 154.5741 154.9538 155.0344 155.1195 155.2856 155.5649 155.6942 155.8774 156.0886 156.1992 156.2679 156.3436 156.4875 156.6641 156.8844 157.2466 157.6520 158.1757 158.8348 159.1327 159.5074 159.8654 160.1063 160.7478 161.2781 161.5371 161.7828 162.5617 162.9939 163.7792 163.9538 164.0563 164.1954 164.9957 165.2964 165.8778 166.1768 166.7302 167.6877 168.0023 168.2812 168.3054 168.5619 168.6080 170.3277 170.7416 171.4456 171.9432 172.6555 173.4765 174.0338 174.7838 175.5703 176.3659 176.7046 176.9357 177.3279 177.5069 178.5174 179.1205 179.3602 179.5409 180.2289 182.0451 183.5159 184.0504 185.0366 185.0660 185.3492 185.4052 186.2017 186.4847 187.3997 187.5942 187.9067 188.4303 188.4904 189.0732 190.1924 190.5533 191.0930 191.5370 191.5604 191.9787 192.1871 193.3065 195.5562 196.6450 197.2254 197.6731 198.2687 201.1478 201.1639 201.4365 205.7296 207.1150 210.3772 213.6852 217.8147 258.6904 264.5507 277.3125 620.0638 624.6532 630.2682 631.9857 633.6388 635.2804 635.4822 636.9196 641.4307 643.8818 643.9962 645.6900 646.4811 647.2037 647.3930 647.9156 656.9219 888.2549 892.5915 894.9026 895.2462 900.9086 906.1618 1191.7025 1200.3978 1201.3749 1203.0431 1208.0099 1209.6820 -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 0.858427 -0.460559 -0.406421 -0.391329 -0.376579 -0.265407 -0.266423 -0.195722 -0.139022 -0.186372 -0.142896 -0.403439 -0.417462 -0.008520 0.055401 0.232455 -0.152047 -0.114103 -0.113768 -0.139561 -0.167434 -0.193562 0.273042 0.380011 0.384241 0.396815 -0.298530 -0.127394 -0.104087 0.161305 0.130461 0.122418 0.132295 0.132183 0.195871 0.105871 0.114404 0.097483 0.113109 0.109088 0.124162 0.126490 0.110553 0.122295 0.107596 0.116084 0.124014 0.078604 0.165958 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 15.1416 8.4606 8.4064 8.3913 8.3766 8.2654 8.2664 7.1957 7.1390 7.1864 7.1429 7.4034 7.4175 6.0085 5.9446 5.7675 6.1520 6.1141 6.1138 6.1396 6.1674 6.1936 5.7270 5.6200 5.6158 5.6032 6.2985 6.1274 6.1041 0.8387 0.8695 0.8776 0.8677 0.8678 0.8041 0.8941 0.8856 0.9025 0.8869 0.8909 0.8758 0.8735 0.8894 0.8777 0.8924 0.8839 0.8760 0.9214 0.8340 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 0.8584 -0.4606 -0.4064 -0.3913 -0.3766 -0.2654 -0.2664 -0.1957 -0.1390 -0.1864 -0.1429 -0.4034 -0.4175 -0.0085 0.0554 0.2325 -0.1520 -0.1141 -0.1138 -0.1396 -0.1674 -0.1936 0.2730 0.3800 0.3842 0.3968 -0.2985 -0.1274 -0.1041 0.1613 0.1305 0.1224 0.1323 0.1322 0.1959 0.1059 0.1144 0.0975 0.1131 0.1091 0.1242 0.1265 0.1106 0.1223 0.1076 0.1161 0.1240 0.0786 0.1660 6.0418 2.0263 2.1034 2.0978 2.1270 2.1478 2.1597 3.0434 3.0701 3.0984 3.1840 2.9695 2.9731 3.9250 3.6361 4.1413 4.0698 3.9629 3.9388 3.9368 3.8993 3.8949 4.4945 4.2254 4.0632 4.0178 3.9312 3.8782 3.8835 1.0647 1.0279 1.0171 0.9998 1.0000 1.0835 0.9941 1.0225 0.9963 0.9889 0.9935 0.9963 1.0223 0.9966 0.9939 0.9970 0.9947 0.9991 0.9953 1.0378 6.0418 2.0263 2.1034 2.0978 2.1270 2.1478 2.1597 3.0434 3.0701 3.0984 3.1840 2.9695 2.9731 3.9250 3.6361 4.1413 4.0698 3.9629 3.9388 3.9368 3.8993 3.8949 4.4945 4.2254 4.0632 4.0178 3.9312 3.8782 3.8835 1.0647 1.0279 1.0171 0.9998 1.0000 1.0835 0.9941 1.0225 0.9963 0.9889 0.9935 0.9963 1.0223 0.9966 0.9939 0.9970 0.9947 0.9991 0.9953 1.0378 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.8763 1.9810 1.0271 0.9753 1.9684 2.0174 1.1987 0.8915 1.2053 0.8918 0.8971 0.9638 1.2408 0.9203 0.9173 1.1632 0.8891 1.1191 1.1232 0.9534 1.4807 1.3553 1.4234 1.3066 0.1148 1.3229 1.4804 0.8806 1.3915 1.4564 0.9588 1.4586 0.9719 1.4075 0.9808 0.9800 0.9860 0.9763 0.9790 0.9890 0.9768 0.9748 1.3782 1.4010 0.9790 0.9778 0.9852 0.9780 0.9842 0.9861 0.9791 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 12 34 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 -0.032486862 -1800.022954612309 2.31824 -2.50180 -0.18356 -9.55533 8.97568 -0.57965 -13.61512 11.50430 -2.11083 2.19665 5.58344