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 S O O O O O O O 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 H H H H 1 2 2 2 2 2 2 2 3 3 3 3 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 5 380.2480999999998 AuxInfo=1/0/N:22,26,27,19,18,17,16,15,25,14,13,23,24,21,20,11,12,10,9,8,4,5,6,7,3,2,1/E:(2,3)(12,13)(16,17)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1,21.1,22.1/rA:45SOOO1O1OOO1NNN2N2C3C3C3C3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s1;;;;s2;s3s13;s13;s14;s15;s16s17;s3;s8s9s10;s10s11s12;s19;s6s11;s7s12;s23s24;s6;s7;s15;s16;s17;s18;s19;s19;s9;s10;s22;s22;s22;s25;s26;s26;s26;s27;s27;s27;/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 1523 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 1100 ENuc 3037.0686479596 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 6.513e-06 Time for diagonalization 0.327 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.218 sec Total time needed 0.549 sec 16 8 8 8 8 8 8 8 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 1 1 1 1 380.2480999999998 AuxInfo=1/0/N:22,26,27,19,18,17,16,15,25,14,13,23,24,21,20,11,12,10,9,8,4,5,6,7,3,2,1/E:(2,3)(12,13)(16,17)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1,21.1,22.1/rA:45SOOO1O1OOO1NNN2N2C3C3C3C3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s1;;;;s2;s3s13;s13;s14;s15;s16s17;s3;s8s9s10;s10s11s12;s19;s6s11;s7s12;s23s24;s6;s7;s15;s16;s17;s18;s19;s19;s9;s10;s22;s22;s22;s25;s26;s26;s26;s27;s27;s27;/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 8 380.2480999999998 AuxInfo=1/0/N:22,26,27,19,18,17,16,15,25,14,13,23,24,21,20,11,12,10,9,8,4,5,6,7,3,2,1/E:(2,3)(12,13)(16,17)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1,21.1,22.1/rA:45SOOO1O1OOO1NNN2N2C3C3C3C3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s1;;;;s2;s3s13;s13;s14;s15;s16s17;s3;s8s9s10;s10s11s12;s19;s6s11;s7s12;s23s24;s6;s7;s15;s16;s17;s18;s19;s19;s9;s10;s22;s22;s22;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1726.36550502 3037.06864796 -4763.43415298 -8405.15682509 3641.72267210 -3446.52197939 1720.15647437 2.00360957 104.000382800145 104.000382800145 208.000765600290 -141.534491771553 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2427.0025 -525.1606 -525.1063 -525.0698 -524.6714 -523.6207 -523.5582 -522.8726 -393.9936 -393.8216 -392.9940 -392.8325 -283.9411 -283.5230 -283.2225 -283.1720 -281.9724 -281.7388 -281.6072 -281.4716 -281.2999 -280.2370 -280.2095 -280.1866 -280.0434 -280.0155 -279.7883 -224.4969 -168.8946 -168.8233 -168.7330 -34.9483 -33.6935 -33.5432 -33.0113 -32.6896 -32.0778 -31.2907 -31.1012 -29.1945 -28.5463 -27.9804 -27.0553 -25.3558 -24.8316 -24.1382 -23.8036 -23.5930 -22.7208 -22.4116 -21.7468 -21.2784 -20.9068 -20.3174 -19.6185 -19.2809 -18.9492 -18.8759 -18.4871 -17.7586 -17.5575 -17.2216 -17.1761 -16.9284 -16.7169 -16.5751 -16.3257 -16.2797 -16.1472 -16.0508 -15.7819 -15.6207 -15.4242 -15.1215 -14.9122 -14.8769 -14.8139 -14.6485 -14.4217 -14.0642 -13.5127 -13.4685 -13.4121 -13.1702 -13.0864 -13.0450 -12.9195 -12.8304 -12.7118 -12.6432 -12.1826 -12.1339 -12.0067 -11.7473 -11.6794 -11.4050 -11.0769 -10.7762 -10.6770 -10.4824 -10.4751 -9.6763 -9.1410 -8.8614 0.9677 1.1421 1.3691 1.5848 2.4793 2.8969 3.1080 3.3044 3.4618 3.5657 3.8353 4.1367 4.2124 4.3469 4.3874 4.5518 4.5761 4.7279 4.8175 4.8912 4.9723 5.0621 5.1124 5.2896 5.4120 5.5057 5.5876 5.6529 5.7828 5.8364 5.9282 6.2192 6.3070 6.3602 6.4964 6.6047 6.9156 7.1058 7.1600 7.3541 7.4557 7.5136 7.6760 7.7605 7.9596 8.0714 8.1491 8.2893 8.3003 8.4501 8.6147 8.9614 9.0465 9.1683 9.2654 9.3264 9.3601 9.6125 9.8986 10.0436 10.1081 10.1869 10.2275 10.3165 10.3988 10.5364 10.6548 10.7236 10.8635 10.8907 11.2369 11.2969 11.4275 11.5100 11.6326 11.8943 11.9117 12.0569 12.1440 12.2160 12.2876 12.4399 12.5996 12.7430 12.7891 12.9116 12.9973 13.0412 13.1672 13.2689 13.2881 13.4132 13.5363 13.6059 13.7065 13.7416 13.8551 13.9379 13.9846 14.1520 14.2418 14.2718 14.3403 14.4503 14.4718 14.6948 14.7314 14.8632 15.0099 15.0867 15.1448 15.2748 15.3521 15.5196 15.5814 15.7974 15.8337 15.9132 15.9670 16.0842 16.3709 16.4444 16.5076 16.5294 16.7940 17.0875 17.3408 17.3838 17.5042 17.6722 17.8152 17.8772 18.1547 18.2304 18.3566 18.3926 18.5308 18.7765 18.8799 19.0126 19.1702 19.2791 19.4718 19.5589 19.5860 19.7583 20.0311 20.1621 20.2689 20.3840 20.5019 20.5256 20.6107 20.8500 21.0028 21.1430 21.2698 21.3986 21.5705 21.7732 21.9115 21.9745 22.0448 22.2700 22.3847 22.6420 22.7810 22.8417 23.0271 23.1765 23.3413 23.3877 23.5086 23.6083 23.8894 24.0689 24.1893 24.2542 24.4942 24.6056 24.7251 24.7924 24.8633 24.9905 25.2765 25.3469 25.4993 25.5932 25.7841 25.9857 26.0889 26.4967 26.5305 26.6464 26.7556 26.9947 27.0602 27.1251 27.1897 27.4729 27.6910 27.8309 27.9455 27.9832 28.1138 28.2650 28.4052 28.6451 28.6931 28.8486 29.0044 29.2041 29.2594 29.3060 29.4617 29.6627 29.6844 29.8244 30.1135 30.3910 30.4877 30.6042 30.6934 31.0043 31.1320 31.2763 31.3339 31.5062 31.5717 31.7005 31.8902 32.2221 32.3694 32.4333 32.5310 32.6516 32.8499 33.1188 33.2031 33.2307 33.3480 33.4520 33.6031 33.7509 33.9201 34.2643 34.3927 34.7502 34.8499 35.0737 35.2796 35.4945 35.6002 35.6212 35.7072 35.9900 36.3353 36.5126 36.7609 36.9054 37.1935 37.3222 37.4535 37.6288 37.8453 38.0618 38.0953 38.2175 38.3668 38.5377 38.6594 38.6792 38.8925 39.0217 39.1239 39.2564 39.6168 39.8747 39.9896 40.0222 40.1072 40.2331 40.3434 40.4662 40.6390 40.7581 40.9654 41.0937 41.2053 41.2539 41.4228 41.5448 41.6718 41.9397 42.0610 42.1890 42.3521 42.3893 42.5684 42.5803 42.7901 42.8879 42.9824 43.2200 43.3968 43.4956 43.6622 43.8801 43.9555 44.1204 44.3575 44.3848 44.5433 44.6746 44.9188 45.0132 45.2421 45.4157 45.6117 45.8750 46.1350 46.2930 46.2952 46.4070 46.4930 46.7050 46.7706 46.8277 47.1187 47.1469 47.4914 47.5226 47.6905 47.8224 48.1604 48.4706 48.5838 48.6571 48.7865 49.1060 49.2486 49.4634 49.5564 49.8929 50.1486 50.4282 50.5442 50.8123 51.0677 51.2379 51.3434 51.5990 51.7009 51.9378 52.3160 52.4630 52.5757 52.7982 52.9285 53.0961 53.2071 53.4375 53.5036 53.7666 53.9890 54.3712 54.4441 54.7889 54.8927 55.0137 55.6378 55.9186 56.2264 56.3922 56.5666 56.7821 56.8703 57.0026 57.3175 57.3339 57.7565 57.9965 58.0348 58.2780 58.5405 58.8592 59.1977 59.3471 59.6371 59.7940 59.9661 60.2022 60.3059 60.5061 60.8312 60.9594 61.0589 61.6531 61.7071 62.1659 62.2934 62.5580 62.6904 62.9141 63.1765 63.3294 63.6708 64.0286 64.0664 64.2688 64.4157 64.6358 64.9776 65.0857 65.2848 65.5370 65.7708 65.9868 66.4627 66.8710 66.9228 67.3100 67.6858 67.7261 67.9900 68.1471 68.2649 68.2837 68.5324 68.6362 68.9739 69.2185 69.4374 69.5951 70.0020 70.2995 70.3807 70.6629 70.8106 71.1426 71.4005 71.6237 71.6688 71.8855 71.9821 72.2426 72.4583 72.6345 72.9436 73.2580 73.3734 73.5171 73.7719 74.0134 74.2997 75.0009 75.0955 75.3047 75.3848 75.4620 75.8285 76.1793 76.3878 76.4810 76.7020 77.0013 77.4592 77.5784 77.7672 77.8109 78.0027 78.2410 78.3198 78.4585 78.5372 78.7748 78.8664 79.0473 79.2677 79.4437 79.5541 79.6118 79.7611 79.9971 80.0472 80.1827 80.4067 80.5547 80.8124 80.8851 80.9531 81.1345 81.2595 81.2876 81.5749 81.7656 81.9276 82.1223 82.2283 82.4017 82.5244 82.6664 82.9700 83.1289 83.2525 83.4701 83.4937 83.6560 83.6946 83.7958 84.0809 84.2259 84.3070 84.5432 84.6475 84.6750 84.8755 85.0593 85.1866 85.2933 85.5275 85.7099 85.7315 85.8971 85.9414 86.1363 86.2537 86.4299 86.6901 86.7443 86.8156 86.8638 87.0943 87.1874 87.3007 87.3835 87.5850 87.6518 87.8701 88.0108 88.0591 88.2426 88.2906 88.3726 88.6349 88.7101 88.7976 88.9540 89.0934 89.1400 89.2905 89.4921 89.5256 90.0856 90.2569 90.3562 90.6626 90.8540 91.0178 91.1038 91.3194 91.4296 91.5681 91.8246 91.9962 92.1147 92.2003 92.3220 92.4063 92.5188 92.5546 92.8520 92.8772 93.1115 93.1770 93.3219 93.5070 93.6414 93.7482 93.8904 94.2418 94.3635 94.3993 94.4895 94.5557 94.8355 94.9924 95.0574 95.3845 95.4139 95.4508 95.5299 95.7134 96.0780 96.1388 96.3871 96.5077 96.8660 97.1163 97.2275 97.3300 97.4463 97.5205 97.6361 97.7517 98.0611 98.2002 98.4029 98.4796 98.6387 98.9045 98.9521 99.2006 99.2634 99.4200 99.7802 99.8720 100.1409 100.3103 100.4650 100.7510 100.9146 100.9904 101.2333 101.4646 101.7296 102.0287 102.2726 102.3863 102.6932 102.9521 102.9873 103.0956 103.4164 103.5198 103.9691 104.2087 104.3090 104.3248 104.5487 104.7354 105.0775 105.2377 105.3204 105.3368 105.4802 105.8545 105.9768 106.1074 106.1499 106.4496 106.5198 106.8956 107.0665 107.2111 107.4788 107.6179 107.8267 108.0853 108.1593 108.4306 108.5926 108.9347 109.2556 109.3447 109.5099 109.6167 109.8880 110.1405 110.2425 110.4610 110.8259 110.9014 111.2949 111.5697 111.6347 111.7003 112.0725 112.1137 112.1994 112.5024 112.6327 112.6706 112.8483 113.0936 113.2860 113.3964 113.6293 113.7705 113.9050 113.9825 114.2448 114.3385 114.5253 114.7669 114.8688 114.9580 115.0744 115.3603 115.5049 115.8431 116.0661 116.2975 116.4932 116.6443 117.0020 117.1802 117.4110 117.4875 117.6984 117.7614 117.8281 117.9408 118.2179 118.2699 118.5890 118.7897 119.0691 119.1416 119.4924 119.5989 119.6581 120.0764 120.1236 120.5868 120.8346 121.0655 121.5809 121.8296 122.2531 122.7368 122.7775 122.9746 123.1721 123.4866 123.6495 123.7689 124.2147 124.3073 124.6017 124.8747 125.4573 125.7830 126.1269 126.2008 126.6877 126.7817 127.0295 127.2271 127.5748 127.7287 128.0237 128.1803 128.4803 128.5164 128.6693 129.0860 129.4665 129.6490 130.0105 130.3338 130.3935 130.7259 130.9867 131.2394 131.5020 131.5656 131.9131 132.4379 132.5944 132.7157 132.9438 133.1932 133.3123 133.5040 133.7882 133.9706 134.4942 134.6113 135.2200 135.3394 135.6117 135.9281 136.2103 136.2907 136.5442 136.7989 136.9913 137.3110 137.5567 138.2319 138.4118 138.6846 139.2038 139.5334 139.7420 140.1296 140.3668 140.5303 140.5948 141.1380 141.1548 141.3541 141.4590 141.6789 141.8364 141.8740 141.9149 142.3357 142.3809 142.5213 142.5717 142.7444 142.9390 143.0204 143.2466 143.4521 143.5330 143.7060 143.8439 144.1486 144.2187 144.2782 144.7221 144.8066 145.0355 145.6605 145.6722 145.7043 146.0318 146.1795 146.3482 146.5284 146.7762 146.9777 147.0904 147.2766 147.3758 147.5676 147.6470 148.0851 148.1520 148.3224 148.4088 148.7403 148.9113 149.1341 149.2945 149.5246 149.6158 150.0412 150.1438 150.3034 150.6652 150.7767 151.4003 151.6757 151.8070 152.0150 152.3698 152.5607 152.7282 152.9597 153.0362 153.2559 153.4712 153.8588 154.1684 154.3706 154.6650 154.7609 155.0168 155.2157 155.3199 155.5461 155.7015 155.9069 156.2682 156.3693 156.5718 156.7181 157.2644 157.7676 158.3263 158.4090 159.3380 159.8895 160.6239 160.7829 161.0737 161.6477 162.4070 162.9415 163.1535 163.3908 163.8651 163.9975 164.0828 164.8001 165.3032 166.1126 166.5469 167.4996 168.0535 168.3674 168.5435 169.6733 170.5094 170.7970 171.9824 172.3261 172.6490 173.8470 174.4386 175.1399 175.7024 176.0553 176.2434 176.6464 177.0254 178.3533 179.1698 179.7007 179.9376 181.2600 181.3847 181.8239 183.3513 184.4692 184.7769 185.3821 185.3947 185.6559 186.2790 186.7883 187.2837 187.5971 187.9830 188.3464 188.6050 188.9346 189.3970 189.6362 190.2857 190.8983 191.2682 191.6797 191.7887 192.4530 193.0193 194.4026 195.0844 195.5452 196.8681 197.8401 199.7496 200.8679 201.2375 202.1254 203.5964 205.6358 207.1017 209.1650 212.2447 215.8768 218.8647 257.5675 264.3763 277.1577 622.3104 624.2218 630.1046 631.6800 633.7337 634.7388 635.2341 636.4284 640.1834 641.0994 643.8873 645.3150 645.6976 646.2951 647.0171 656.3789 888.3913 892.4396 894.8066 905.5313 1191.2887 1198.1826 1200.4268 1205.9981 1207.9904 1209.9791 1215.9559 -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 O O O O O O O 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 H H H H 0.885669 -0.276541 -0.291318 -0.443921 -0.378497 -0.259305 -0.262374 -0.315936 -0.215612 -0.180092 -0.392263 -0.390837 0.072964 0.239438 -0.034272 -0.189084 -0.162962 -0.141577 0.019230 0.313875 0.309308 -0.246095 0.383838 0.378068 -0.295669 -0.087842 -0.123877 0.123645 0.121862 0.128279 0.128501 0.099583 0.070093 0.194847 0.168816 0.085648 0.103051 0.087583 0.128352 0.127028 0.054702 0.124962 0.109894 0.103902 0.124933 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 O O O O O O O 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 H H H H 15.1143 8.2765 8.2913 8.4439 8.3785 8.2593 8.2624 8.3159 7.2156 7.1801 7.3923 7.3908 5.9270 5.7606 6.0343 6.1891 6.1630 6.1416 5.9808 5.6861 5.6907 6.2461 5.6162 5.6219 6.2957 6.0878 6.1239 0.8764 0.8781 0.8717 0.8715 0.9004 0.9299 0.8052 0.8312 0.9144 0.8969 0.9124 0.8716 0.8730 0.9453 0.8750 0.8901 0.8961 0.8751 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 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 1.0000 1.0000 1.0000 1.0000 0.8857 -0.2765 -0.2913 -0.4439 -0.3785 -0.2593 -0.2624 -0.3159 -0.2156 -0.1801 -0.3923 -0.3908 0.0730 0.2394 -0.0343 -0.1891 -0.1630 -0.1416 0.0192 0.3139 0.3093 -0.2461 0.3838 0.3781 -0.2957 -0.0878 -0.1239 0.1236 0.1219 0.1283 0.1285 0.0996 0.0701 0.1948 0.1688 0.0856 0.1031 0.0876 0.1284 0.1270 0.0547 0.1250 0.1099 0.1039 0.1249 6.0844 2.0710 2.0595 2.0370 2.1389 2.1558 2.1484 2.1990 3.0919 3.1432 2.9476 2.9383 3.9592 3.7961 3.9088 3.8696 3.9452 3.9480 3.8686 4.4414 4.2736 3.9614 4.0086 4.0482 3.9315 3.8635 3.8781 1.0147 1.0088 1.0013 0.9998 0.9957 0.9900 1.0850 1.0345 1.0089 1.0044 1.0052 1.0226 0.9991 1.0009 0.9983 0.9972 0.9967 0.9942 6.0844 2.0710 2.0595 2.0370 2.1389 2.1558 2.1484 2.1990 3.0919 3.1432 2.9476 2.9383 3.9592 3.7961 3.9088 3.8696 3.9452 3.9480 3.8686 4.4414 4.2736 3.9614 4.0086 4.0482 3.9315 3.8635 3.8781 1.0147 1.0088 1.0013 0.9998 0.9957 0.9900 1.0850 1.0345 1.0089 1.0044 1.0052 1.0226 0.9991 1.0009 0.9983 0.9972 0.9967 0.9942 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.0372 1.8722 2.0168 1.0211 0.8608 1.0691 0.8809 1.2126 0.8772 1.2019 0.8899 2.1192 1.1020 0.8908 1.0689 1.1336 0.9506 1.4398 1.2843 0.1166 1.4860 1.3377 1.3475 1.4742 1.3074 1.3977 0.9753 1.4255 0.9917 1.4392 0.9863 0.9775 0.9686 0.9756 0.9889 0.9886 0.9946 0.9871 1.3971 1.3783 0.9839 0.9862 0.9761 0.9919 0.9783 0.9776 0.9850 0 1 0 3 0 4 0 8 1 12 2 13 2 18 5 22 5 25 6 23 6 26 7 19 8 19 8 33 9 19 9 20 9 34 10 20 10 22 10 33 11 20 11 23 12 13 12 14 13 15 14 16 14 27 15 17 15 28 16 17 16 29 17 30 18 21 18 31 18 32 21 35 21 36 21 37 22 24 23 24 24 38 25 39 25 40 25 41 26 42 26 43 26 44 -0.030724766 -1726.396229788520 -14.70495 11.94751 -2.75744 -12.46355 11.49438 -0.96917 14.31682 -12.73808 1.57874 3.32193 8.44367