Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S F F F O 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 H H H H H H H H H H H H H H 1 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 451.2500095999998 AuxInfo=1/0/N:30,31,29,20,21,28,18,19,26,27,17,22,25,24,23,2,3,4,12,15,16,14,13,8,9,5,6,10,11,7,1/E:(1,2)(9,10)(16,17,18)(20,21)(26,27)(28,29)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2,21.2,24.1,25.1,26.1,27.1/rA:45SFFFO1O1OO1O1OON2NNN2N2C3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s1;s1;;;;;;;s1;;;;s1s12;s17;s12;s18;s19s20;s7s8s18;s2s3s4s19;s9s13s14;s14s15s16;s10s15;s11s16;s26s27;s7;s10;s11;s20;s21;s14;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s13;/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 1675 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 238 Dim 1168 ENuc 3573.2668674672 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 1.776e-05 Time for diagonalization 0.419 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.271 sec Total time needed 0.694 sec 16 9 9 9 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 451.2500095999998 AuxInfo=1/0/N:30,31,29,20,21,28,18,19,26,27,17,22,25,24,23,2,3,4,12,15,16,14,13,8,9,5,6,10,11,7,1/E:(1,2)(9,10)(16,17,18)(20,21)(26,27)(28,29)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2,21.2,24.1,25.1,26.1,27.1/rA:45SFFFO1O1OO1O1OON2NNN2N2C3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s1;s1;;;;;;;s1;;;;s1s12;s17;s12;s18;s19s20;s7s8s18;s2s3s4s19;s9s13s14;s14s15s16;s10s15;s11s16;s26s27;s7;s10;s11;s20;s21;s14;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s13;/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 8 451.2500095999998 AuxInfo=1/0/N:30,31,29,20,21,28,18,19,26,27,17,22,25,24,23,2,3,4,12,15,16,14,13,8,9,5,6,10,11,7,1/E:(1,2)(9,10)(16,17,18)(20,21)(26,27)(28,29)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2,21.2,24.1,25.1,26.1,27.1/rA:45SFFFO1O1OO1O1OON2NNN2N2C3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s1;s1;;;;;;;s1;;;;s1s12;s17;s12;s18;s19s20;s7s8s18;s2s3s4s19;s9s13s14;s14s15s16;s10s15;s11s16;s26s27;s7;s10;s11;s20;s21;s14;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -2078.32129259 3573.26686747 -5651.58816005 -9965.43086727 4313.84270722 -4149.60788586 2071.28659328 2.00339629 119.000063488133 119.000063488133 238.000126976266 -168.054571054215 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2426.3647 -675.7198 -675.5775 -675.5653 -525.0942 -524.9785 -524.9646 -523.4731 -523.4721 -523.3112 -522.9312 -394.0146 -393.7182 -393.6982 -392.8886 -392.7089 -286.8685 -283.9734 -283.7003 -283.4370 -283.1029 -283.0438 -282.3235 -282.0694 -281.4301 -281.3356 -281.3222 -281.2784 -281.2639 -281.1374 -279.9240 -223.9799 -168.3524 -168.2776 -168.2386 -39.5150 -37.0137 -36.9191 -34.0675 -33.9477 -33.5766 -33.4267 -32.6789 -31.4580 -31.2195 -30.8684 -30.6428 -29.1319 -28.5130 -27.8848 -26.6043 -26.0146 -25.2593 -23.8956 -23.7049 -23.1598 -22.7505 -22.4741 -22.0147 -21.4296 -21.3045 -20.3942 -19.9179 -19.4900 -19.4721 -19.2733 -19.1653 -18.8951 -18.6507 -18.1705 -17.9215 -17.5971 -17.2597 -16.9925 -16.8554 -16.6434 -16.4363 -16.2370 -16.1870 -16.1788 -16.0717 -16.0302 -16.0109 -15.8403 -15.6719 -15.4902 -15.1945 -15.0425 -14.9615 -14.8787 -14.8440 -14.7561 -14.5162 -14.3685 -14.3208 -14.3145 -13.8432 -13.7422 -13.0471 -13.0002 -12.8981 -12.8192 -12.7173 -12.5453 -12.1693 -12.0781 -11.8626 -11.6757 -11.4949 -11.2825 -11.0733 -10.8866 -10.7895 -10.7673 -10.5809 -10.4781 -10.4394 -10.2552 -9.0456 -0.0417 0.0000 1.0514 1.4938 2.4026 2.9574 3.0045 3.2421 3.4521 3.8135 3.8457 3.9119 4.0975 4.2803 4.4017 4.4362 4.5065 4.6358 4.8019 4.9227 5.0425 5.0965 5.1705 5.2614 5.3008 5.4157 5.4390 5.6627 5.7530 5.9810 6.0780 6.1712 6.1920 6.3908 6.5717 6.8207 6.8699 7.0398 7.2425 7.3867 7.4749 7.6558 7.7526 7.7939 7.8688 7.9057 8.0050 8.2727 8.3940 8.4447 8.4854 8.5481 8.8212 8.9436 8.9593 9.0424 9.1772 9.2673 9.3425 9.6043 9.6493 9.8601 9.9389 9.9972 10.1326 10.2022 10.2457 10.3216 10.4174 10.5045 10.5722 10.6953 10.8706 10.9623 11.0576 11.2766 11.4546 11.5052 11.7128 11.7628 11.8594 11.9710 12.0698 12.1965 12.2018 12.3051 12.4772 12.6037 12.6720 12.7710 12.7910 13.0243 13.0920 13.2459 13.3204 13.4290 13.4605 13.4788 13.5844 13.7667 13.8166 13.9705 14.0285 14.0804 14.1115 14.3258 14.4172 14.4572 14.5228 14.6203 14.6982 14.9104 14.9794 15.0875 15.2174 15.3817 15.4895 15.6243 15.7345 15.8078 16.0410 16.0932 16.1543 16.2658 16.4851 16.5281 16.6320 16.7664 16.8760 16.9470 17.0689 17.2266 17.4223 17.6732 17.7706 17.8357 18.0101 18.1245 18.2860 18.4390 18.5307 18.5892 18.7484 18.9108 18.9864 19.0591 19.1113 19.2574 19.4183 19.5496 19.5797 19.7437 19.8077 19.9428 20.2581 20.2965 20.4756 20.5665 20.6357 20.6926 20.8816 20.9701 21.1335 21.2380 21.3490 21.4676 21.4829 21.6438 21.8226 22.0593 22.1062 22.2442 22.3282 22.3905 22.6602 22.7605 22.8052 23.1283 23.2318 23.4038 23.4293 23.4944 23.6254 23.7528 23.8873 24.0896 24.1966 24.4540 24.5823 24.6760 24.7663 24.8329 24.9624 25.0998 25.1432 25.2011 25.2893 25.5377 25.6157 25.8512 26.1578 26.3231 26.5103 26.5269 26.6367 26.7808 26.9114 27.1025 27.1211 27.1614 27.3915 27.4983 27.6789 27.8463 27.9261 27.9937 28.1664 28.1943 28.3490 28.5415 28.6597 28.7663 28.8873 29.0302 29.1763 29.3067 29.3265 29.4632 29.6468 29.7970 29.8803 30.1214 30.3048 30.4197 30.5609 30.6576 30.8532 30.9558 31.1232 31.2937 31.4151 31.7557 31.8432 32.0448 32.2101 32.2771 32.4168 32.4673 32.8336 32.8825 33.0468 33.1043 33.3680 33.4850 33.6633 33.7224 34.1807 34.3057 34.5162 34.5344 34.5962 34.9214 35.0002 35.2768 35.3662 35.5739 35.7946 36.2804 36.5327 36.7306 36.8269 37.0605 37.1777 37.5103 37.6431 37.8508 37.9932 38.1134 38.1852 38.2672 38.4298 38.5110 38.5603 38.8613 39.0561 39.2056 39.4713 39.6148 39.7401 39.8368 39.9840 40.3295 40.4305 40.4366 40.6018 40.7429 41.0445 41.1561 41.2073 41.2697 41.4471 41.6019 41.6400 41.6996 41.8728 42.0159 42.1568 42.2637 42.5103 42.6613 42.7717 42.8399 42.9454 43.0632 43.3183 43.4247 43.5824 43.8644 44.1140 44.2819 44.3767 44.3928 44.6960 44.8366 44.9972 45.2506 45.4296 45.6265 45.7121 45.8720 45.9271 45.9895 46.1441 46.3844 46.6961 46.7257 46.9115 47.1062 47.1410 47.3566 47.5144 47.5821 47.6470 47.8222 48.0794 48.1733 48.2668 48.8032 48.9375 49.1280 49.2745 49.5289 49.6096 49.8557 50.2519 50.4618 50.7980 51.1236 51.1952 51.2522 51.4209 51.5315 51.7896 52.1076 52.3994 52.5341 52.7256 52.8635 53.0609 53.1471 53.2860 53.4247 53.5132 53.7487 53.8170 54.0697 54.1188 54.5930 54.8149 54.9958 55.0489 55.3227 55.3959 55.5607 56.0715 56.3329 56.6044 56.7597 56.9133 57.0578 57.0775 57.2103 57.3211 57.5942 57.6439 58.0806 58.1514 58.4653 58.7308 59.0424 59.1055 59.3989 59.6006 59.7927 59.8290 59.9737 60.1950 60.3839 60.5846 60.6262 61.0488 61.4288 61.5179 61.7435 61.8857 62.2429 62.3600 62.6864 62.9569 63.0779 63.3751 63.4912 63.7725 63.8533 64.4898 64.5720 64.7641 65.0320 65.1655 65.3436 65.3792 65.4709 65.9066 66.0037 66.4435 66.5081 66.6445 66.8037 67.0387 67.3985 67.5064 67.7193 67.7953 67.8317 68.2142 68.2671 68.5449 68.6205 69.0083 69.1236 69.4943 69.5843 69.6813 69.8368 70.1923 70.3136 70.4014 70.7347 70.8827 71.0217 71.4319 71.5924 71.7174 71.9797 72.0571 72.2240 72.2985 72.3518 73.2708 73.4817 73.6638 74.1900 74.2808 74.3984 74.9909 75.2630 75.3878 75.6767 75.9370 76.0354 76.1678 76.5108 76.6698 76.9142 77.2787 77.4422 77.5920 77.7509 77.9282 78.1043 78.2658 78.3223 78.3919 78.4459 78.5074 78.6163 78.7667 78.9546 79.2730 79.3635 79.5089 79.6679 79.9240 80.0120 80.0603 80.1995 80.2725 80.6358 80.8195 80.9381 81.0000 81.1441 81.1657 81.4117 81.5169 81.6133 81.8985 81.9663 82.2237 82.4176 82.4919 82.6883 82.7220 82.9432 83.0128 83.3240 83.4291 83.5177 83.6030 83.7743 83.8756 83.9472 84.0408 84.2125 84.2776 84.3821 84.5178 84.6949 84.8254 84.9854 85.1832 85.3139 85.3514 85.6390 85.8369 86.0166 86.0604 86.1054 86.3586 86.4577 86.5638 86.6637 86.8441 87.0219 87.0742 87.1866 87.3700 87.5179 87.5985 87.7094 87.8006 87.8848 88.0110 88.0601 88.1289 88.2680 88.3838 88.5759 88.8148 89.0498 89.1163 89.2017 89.4518 89.6332 89.7941 89.9156 90.0132 90.2250 90.4046 90.4884 90.5785 90.9662 90.9874 91.3783 91.5134 91.7280 91.7724 91.9764 92.0472 92.1191 92.2653 92.3055 92.4210 92.4560 92.5186 92.6337 92.9452 92.9612 93.0423 93.1758 93.4719 93.5516 93.7698 93.8889 94.0192 94.2029 94.3283 94.4426 94.7144 94.8781 95.0921 95.1523 95.2417 95.5159 95.6221 95.7095 95.7986 96.0384 96.1346 96.2078 96.5706 96.6300 96.8862 96.9100 97.1144 97.1944 97.3582 97.5039 97.6148 97.7193 98.0471 98.1553 98.2391 98.4191 98.5741 98.7988 99.0647 99.3045 99.4639 99.5736 99.6276 99.9899 100.3549 100.5732 101.0195 101.1056 101.1606 101.4476 101.7736 102.1712 102.2966 102.5327 102.5713 102.7422 102.8333 103.0724 103.2775 103.4863 103.5604 103.8146 104.1390 104.1741 104.3848 104.6095 104.8797 105.0080 105.3388 105.4610 105.7401 106.0757 106.0925 106.1859 106.3510 106.6433 106.8150 106.9103 107.0902 107.1774 107.5784 107.6908 107.9439 108.0398 108.3369 108.4177 108.5737 108.6968 108.8671 109.1510 109.2312 109.5147 109.6006 109.7636 109.8386 109.9693 110.2294 110.7454 110.7514 110.8549 111.1287 111.3261 111.4307 111.6512 111.8317 111.8903 112.0409 112.1486 112.2925 112.5156 112.8334 112.8833 113.2461 113.3230 113.6304 113.7156 113.7507 113.8513 114.0150 114.1364 114.4248 114.7198 114.7656 114.9436 115.0095 115.1639 115.7113 115.8799 116.2267 116.2822 116.5237 116.9388 117.2963 117.4227 117.5650 117.6739 117.9069 117.9353 118.0268 118.2673 118.7282 118.9616 119.0942 119.4133 119.7013 120.0499 120.3579 120.6346 121.0252 121.5692 121.8558 121.9395 122.2081 122.4267 122.6726 123.1747 123.4920 123.6692 124.0532 124.2273 124.4193 124.4803 124.5890 124.7272 125.3959 125.6074 125.6729 125.8643 126.1546 126.5054 126.7018 126.8134 127.5733 127.9886 128.0209 128.3255 128.5189 129.1321 129.2890 129.4929 129.5423 129.8607 130.5153 130.6798 130.9017 131.8213 131.9957 132.2476 132.5540 133.1059 133.3118 133.4506 133.6623 134.2700 134.5367 134.9489 135.3931 135.5156 135.5706 136.0356 136.3748 136.4873 136.9543 137.3695 137.5605 138.0400 138.3193 138.4874 138.5989 139.1705 139.2995 139.6425 139.8667 139.9490 140.1665 140.2911 140.4946 140.9333 141.0406 141.1028 141.1749 141.3040 141.4195 141.5055 141.7938 141.9980 142.2026 142.3563 142.5589 142.6943 142.7144 142.9673 143.0191 143.0635 143.2400 143.4528 143.5807 143.8275 143.8803 144.0721 144.1785 144.4662 144.5435 144.7112 144.8674 145.3962 145.7460 145.8760 145.9137 145.9624 146.0192 146.2470 146.4451 146.6849 146.8541 146.9208 147.1878 147.3259 147.6588 147.7471 147.8964 148.0959 148.3531 148.5067 148.6231 148.7825 148.9484 149.4222 149.7349 149.8567 150.2372 150.4767 151.4628 151.8425 151.9637 152.1792 152.3540 152.5298 152.8161 152.9603 153.4130 153.7555 153.9947 154.0505 154.2928 154.4353 154.6611 154.8001 154.8228 154.9552 155.0355 155.8462 155.9564 156.0137 156.0945 156.2471 156.7650 157.5006 158.2074 158.2855 159.5588 159.7924 160.5938 161.0775 161.1004 161.6469 162.3928 162.7936 163.3941 163.6343 163.8075 164.0139 164.5595 164.7898 165.5799 166.5125 167.2606 167.3868 168.0825 168.2560 168.3650 169.0479 170.6692 170.7530 171.6143 172.1894 172.4456 173.8242 173.9956 175.1740 175.5274 176.4030 176.6528 176.7197 177.0622 177.8456 178.2609 178.7321 179.2187 179.5434 180.2154 181.7558 182.0298 183.4795 184.6407 184.8150 184.9806 185.2499 185.9861 186.1431 186.6715 187.0244 187.2364 187.3029 187.8024 188.2866 188.3204 188.4719 188.5886 188.7266 188.8088 188.8549 188.9011 188.9902 189.0551 189.2657 189.5126 190.4712 190.6877 190.8049 191.2852 191.7421 192.0604 192.1481 192.3229 192.6134 193.1091 193.1634 194.4060 194.6553 195.1671 195.6590 196.5340 196.6694 196.9577 198.5534 200.9791 201.0577 201.3416 202.8662 203.2502 203.6927 204.3581 205.1611 205.5412 205.9243 206.8688 207.0875 209.2554 210.0853 213.0069 217.2046 227.5584 228.3616 228.6627 232.4051 232.8901 235.3325 238.8474 240.9746 241.5845 244.3040 245.8868 246.9358 247.3861 249.9324 251.3553 259.5356 265.9288 276.8395 618.1122 621.8488 626.0578 630.0474 630.9320 634.1907 635.1108 637.5807 640.7680 641.4541 643.8003 644.4036 645.3974 646.1808 647.3204 647.4992 887.8072 891.9630 892.9209 894.8695 906.4064 1192.6779 1198.4881 1199.5781 1201.2932 1206.9454 1207.7820 1209.4929 1557.0218 1559.0748 1561.9468 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 S F F F O 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 H H H H H H H H H H H H H H 0.859960 -0.157318 -0.159048 -0.172297 -0.448771 -0.427023 -0.254207 -0.310884 -0.365388 -0.263344 -0.260996 -0.295706 -0.206156 -0.162714 -0.407790 -0.426569 0.067124 0.073575 0.067159 -0.103494 -0.105906 0.342436 0.511038 0.327059 0.365418 0.385104 0.397542 -0.297203 -0.136292 -0.126015 -0.131743 0.133263 0.142266 0.167520 0.129574 0.111342 0.120898 0.126867 0.108660 0.108821 0.124162 0.128416 0.112971 0.108968 0.198724 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 S F F F O 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 H H H H H H H H H H H H H H 15.1400 9.1573 9.1590 9.1723 8.4488 8.4270 8.2542 8.3109 8.3654 8.2633 8.2610 7.2957 7.2062 7.1627 7.4078 7.4266 5.9329 5.9264 5.9328 6.1035 6.1059 5.6576 5.4890 5.6729 5.6346 5.6149 5.6025 6.2972 6.1363 6.1260 6.1317 0.8667 0.8577 0.8325 0.8704 0.8887 0.8791 0.8731 0.8913 0.8912 0.8758 0.8716 0.8870 0.8910 0.8013 16.0000 9.0000 9.0000 9.0000 8.0000 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 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 0.8600 -0.1573 -0.1590 -0.1723 -0.4488 -0.4270 -0.2542 -0.3109 -0.3654 -0.2633 -0.2610 -0.2957 -0.2062 -0.1627 -0.4078 -0.4266 0.0671 0.0736 0.0672 -0.1035 -0.1059 0.3424 0.5110 0.3271 0.3654 0.3851 0.3975 -0.2972 -0.1363 -0.1260 -0.1317 0.1333 0.1423 0.1675 0.1296 0.1113 0.1209 0.1269 0.1087 0.1088 0.1242 0.1284 0.1130 0.1090 0.1987 5.7989 1.1529 1.1459 1.1324 2.0440 2.0706 2.1395 2.1913 2.1481 2.1510 2.1613 3.0835 3.1029 3.1730 2.9739 2.9762 4.0048 3.7146 3.9697 4.0284 3.9541 4.2490 4.4866 4.4221 4.2427 4.0592 4.0239 3.9357 3.8805 3.8758 3.8666 1.0121 1.0097 1.0357 1.0215 0.9929 0.9937 0.9944 0.9968 0.9967 0.9939 0.9962 0.9966 0.9957 1.0769 5.7989 1.1529 1.1459 1.1324 2.0440 2.0706 2.1395 2.1913 2.1481 2.1510 2.1613 3.0835 3.1029 3.1730 2.9739 2.9762 4.0048 3.7146 3.9697 4.0284 3.9541 4.2490 4.4866 4.4221 4.2427 4.0592 4.0239 3.9357 3.8805 3.8758 3.8666 1.0121 1.0097 1.0357 1.0215 0.9929 0.9937 0.9944 0.9968 0.9967 0.9939 0.9962 0.9966 0.9957 1.0769 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 1.8626 1.8853 1.0172 0.8750 1.1537 1.1526 1.1256 1.2128 0.8875 2.0437 2.0374 1.2019 0.8898 1.2123 0.8855 1.4850 1.4456 1.1323 0.8916 1.1074 1.1234 0.9500 1.4970 1.3481 1.4342 1.3058 0.1049 1.3462 1.4015 0.8929 1.4149 1.0072 1.4374 0.9630 0.9542 1.3811 1.4005 0.9776 0.9798 0.9817 0.9789 0.9781 0.9777 0.9848 0.9852 0.9775 0.9778 0 4 0 5 0 12 0 16 1 22 2 22 3 22 6 21 6 28 7 21 8 23 9 25 9 29 10 26 10 30 11 16 11 18 12 23 12 44 13 23 13 24 13 33 14 24 14 25 15 24 15 26 15 44 16 17 17 19 17 21 18 20 18 22 19 20 19 31 20 32 25 27 26 27 27 34 28 35 28 36 28 37 29 38 29 39 29 40 30 41 30 42 30 43 -0.024155335 -2078.345447921086 1.95454 -1.41051 0.54403 19.82388 -20.61959 -0.79571 5.56529 -4.41318 1.15210 1.50216 3.81818