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 3032.6038178929 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 6.600e-06 Time for diagonalization 0.370 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.232 sec Total time needed 0.605 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1726.36539641 3032.60381789 -4758.96921430 -8396.70562402 3637.73640972 -3446.52490039 1720.15950398 2.00360774 103.999720246435 103.999720246435 207.999440492869 -141.531120826967 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 -2427.0497 -525.2321 -525.0005 -524.9953 -524.2650 -523.6703 -523.6047 -522.8844 -393.9135 -393.8276 -392.8941 -392.7122 -283.9402 -283.4167 -283.1222 -283.0605 -281.8531 -281.7835 -281.3724 -281.3428 -281.2763 -280.2714 -280.2699 -280.2234 -280.1860 -279.9376 -279.3572 -224.5449 -168.9440 -168.8697 -168.7814 -35.0038 -33.5961 -33.4487 -32.6837 -32.6748 -32.0763 -31.2125 -31.1353 -29.1659 -28.5117 -27.8883 -27.0895 -25.2649 -24.5435 -24.1980 -23.7242 -23.4476 -22.6609 -22.3648 -21.6981 -20.9457 -20.9080 -20.2622 -19.6347 -19.2177 -18.8985 -18.8322 -18.4365 -17.5992 -17.4390 -17.1212 -17.1084 -16.8522 -16.6590 -16.5458 -16.3249 -16.2203 -16.1324 -16.0397 -15.8172 -15.6443 -15.1590 -15.0544 -14.8931 -14.8075 -14.6726 -14.5597 -14.3472 -13.8572 -13.7101 -13.3155 -13.1406 -13.0724 -13.0074 -12.9489 -12.8547 -12.7860 -12.6460 -12.6171 -12.2793 -12.0789 -11.8903 -11.7239 -11.4907 -11.0817 -10.7449 -10.6583 -10.6323 -10.4441 -10.3900 -9.7064 -9.3432 -9.0438 1.0610 1.1254 1.3213 1.4857 2.7057 2.8875 3.2419 3.3390 3.6118 3.6576 3.9819 4.1724 4.2636 4.3726 4.4337 4.5927 4.7202 4.7537 4.7914 4.9143 5.0098 5.1059 5.2037 5.2810 5.3187 5.5089 5.5505 5.5997 5.7647 5.8825 6.0387 6.1188 6.2445 6.5508 6.6158 6.8024 6.9153 7.1005 7.2843 7.4178 7.4657 7.5406 7.6262 7.8206 7.8815 8.1697 8.2987 8.3338 8.3754 8.5617 8.8373 8.8932 8.9937 9.1010 9.2987 9.3377 9.4011 9.5313 9.6653 9.9309 10.0269 10.1386 10.2054 10.3162 10.4117 10.6016 10.6880 10.7834 10.8624 11.1277 11.2924 11.3844 11.4597 11.4875 11.6057 11.8151 11.8710 11.9096 12.0488 12.2371 12.3940 12.4929 12.6466 12.6641 12.7343 12.8994 12.9434 13.0178 13.1581 13.2950 13.3596 13.4540 13.5676 13.7089 13.7789 13.8147 13.8619 13.9395 13.9875 14.1457 14.1771 14.2309 14.4013 14.5038 14.6037 14.6954 14.7662 14.8783 14.9766 15.1136 15.1705 15.3246 15.3633 15.4709 15.5684 15.7669 15.8290 15.9250 15.9517 16.1169 16.3182 16.3454 16.4130 16.5465 16.6782 16.9578 16.9964 17.1789 17.4496 17.6671 17.8718 18.0297 18.1610 18.2547 18.2932 18.4316 18.6241 18.8173 18.8427 19.1330 19.2710 19.5137 19.5630 19.5817 19.6866 19.8299 20.0127 20.1265 20.2061 20.2993 20.5408 20.5923 20.6744 20.8192 21.0533 21.1771 21.3002 21.3867 21.4789 21.6383 21.8461 22.0105 22.1417 22.2207 22.4045 22.6450 22.8336 22.8921 23.0853 23.2527 23.3121 23.5819 23.6686 23.8128 23.8702 24.0729 24.1990 24.4475 24.6001 24.7048 24.7415 24.9529 25.0542 25.1402 25.4033 25.4578 25.4711 25.6393 25.8958 26.0026 26.0679 26.2652 26.4121 26.4877 26.7980 26.9882 27.0183 27.2346 27.3080 27.5467 27.6991 27.8065 27.8601 28.0427 28.1143 28.2679 28.6274 28.7250 28.7780 28.9366 29.0115 29.1175 29.2596 29.3863 29.5041 29.6051 29.7669 29.8248 30.1246 30.3934 30.6126 30.7523 30.8175 31.1755 31.3273 31.3544 31.5142 31.6130 31.7140 31.9381 31.9992 32.1629 32.3524 32.4763 32.5615 32.7463 32.8005 32.9345 33.0918 33.3330 33.4435 33.5921 33.6823 33.8459 34.2564 34.3381 34.5491 34.7437 34.8647 35.0144 35.1740 35.3882 35.4491 35.5619 35.7499 36.0190 36.1952 36.6511 36.7576 36.8102 36.9790 37.0550 37.2002 37.4142 37.6316 37.8276 37.9531 38.0370 38.2240 38.3954 38.5055 38.6371 38.8307 38.9936 39.2289 39.2669 39.2928 39.6174 39.7482 39.8632 40.0622 40.1017 40.2535 40.3722 40.5347 40.7025 40.9836 41.1038 41.2673 41.4321 41.4981 41.5470 41.7091 41.9931 42.0452 42.1200 42.3453 42.4574 42.5557 42.6547 42.8142 42.9869 43.2632 43.3135 43.5121 43.6892 43.8016 43.9397 44.0403 44.1416 44.2937 44.4448 44.5279 44.6444 44.9246 44.9808 45.1977 45.3031 45.5756 45.8484 45.9174 46.0220 46.2048 46.4068 46.6332 46.6811 46.9179 46.9410 47.0890 47.2235 47.3312 47.5963 47.7235 47.9281 48.0800 48.2043 48.2828 48.4716 48.7727 49.0472 49.0907 49.2820 49.8595 49.9307 50.2030 50.3979 50.5754 50.7416 50.9386 51.1213 51.2981 51.4628 51.6826 51.9768 52.2483 52.3949 52.5302 52.7706 52.8231 52.9792 53.0614 53.1987 53.4929 53.7095 53.7486 54.0227 54.1041 54.6118 54.9602 55.0598 55.7594 55.8735 55.9627 56.2120 56.5054 56.5543 56.6537 56.9673 57.2469 57.4742 57.6512 57.9641 58.0847 58.1574 58.3878 58.7560 59.2194 59.5059 59.6340 59.8352 60.1712 60.2433 60.2860 60.5365 60.9736 61.1488 61.4824 61.6301 61.7520 62.0341 62.3930 62.8670 63.1089 63.1660 63.2865 63.6211 63.8175 64.0238 64.0815 64.1964 64.5164 64.8219 65.0202 65.4795 65.5401 65.7559 66.0442 66.2050 66.5692 66.6994 67.0922 67.2091 67.2828 67.6253 67.8278 68.0382 68.3172 68.4258 68.4975 68.5652 68.8118 69.1090 69.2354 69.3432 69.7144 70.0290 70.1966 70.4805 70.8001 71.1658 71.5130 71.6039 71.8579 72.0106 72.1404 72.3068 72.3786 72.5244 73.1136 73.2882 73.4251 73.7194 73.9210 74.1217 74.5174 74.7735 75.0202 75.3211 75.5569 75.8206 76.0299 76.1515 76.3450 76.4016 76.5695 76.8115 77.4056 77.5650 77.6570 77.7612 78.0177 78.2329 78.3283 78.4988 78.5585 78.7905 79.0353 79.1966 79.3196 79.4803 79.5891 79.7353 79.8757 79.9385 80.0761 80.1617 80.3813 80.5263 80.6677 80.8327 80.9670 81.1039 81.3401 81.4559 81.5051 81.6522 82.0534 82.2138 82.5358 82.5658 82.7169 82.8911 82.9665 83.2176 83.2692 83.4320 83.5955 83.7481 83.8815 83.9077 84.0608 84.1945 84.3547 84.4156 84.6465 84.6982 84.9516 85.0303 85.1967 85.2928 85.5553 85.6573 85.7940 85.9591 86.0906 86.1486 86.3314 86.4207 86.4980 86.5907 86.6735 86.8566 87.0531 87.1636 87.2521 87.4105 87.6406 87.7178 87.8412 87.9277 87.9893 88.2061 88.3406 88.4618 88.5247 88.5687 88.6975 88.8876 89.1240 89.2129 89.3982 89.6214 89.7826 89.8837 90.1062 90.1569 90.6433 90.7077 90.9748 91.1287 91.1950 91.2356 91.5750 91.8518 92.0183 92.2557 92.2798 92.3645 92.5098 92.6038 92.7148 92.7656 93.1127 93.1843 93.3529 93.4777 93.6471 93.7488 93.8753 94.0238 94.1310 94.3178 94.4340 94.5139 94.5819 94.7531 94.9667 95.2208 95.3746 95.4739 95.5782 95.7760 96.0584 96.2322 96.3863 96.5514 96.7914 96.9988 97.1693 97.2911 97.4178 97.4544 97.5850 97.6741 97.8138 98.0820 98.2076 98.3645 98.4120 98.6968 98.7552 99.1519 99.2754 99.5037 99.5647 99.6848 99.9387 100.2154 100.4088 100.5479 100.6656 100.9428 101.0199 101.1746 101.6183 101.9350 102.0045 102.2302 102.5271 102.5833 102.7665 103.0176 103.2562 103.5059 103.8743 104.0773 104.1881 104.2505 104.5334 104.5705 104.9158 105.0706 105.2588 105.4306 105.4432 105.7219 105.9516 106.0661 106.1012 106.3387 106.3639 106.7461 106.8355 106.9901 107.2085 107.4934 107.5892 107.6952 107.9928 108.3806 108.5467 108.8322 108.8922 109.1460 109.3254 109.6237 109.6716 109.9978 110.1934 110.3149 110.4740 110.7343 110.8746 111.1599 111.3309 111.4667 111.6964 112.0270 112.2438 112.4149 112.4896 112.7464 112.7845 112.8867 113.0719 113.2991 113.4797 113.7883 113.8118 113.8862 113.9609 114.1082 114.2904 114.5490 114.7874 114.8920 114.9444 115.0537 115.3129 115.6261 115.7753 115.9411 116.3129 116.6741 116.7739 116.8982 117.2787 117.3623 117.4362 117.6087 117.8240 117.9128 118.0236 118.1935 118.3976 118.5238 118.8356 119.0229 119.3539 119.4657 119.6663 119.8345 119.9691 120.1488 120.4090 120.5758 120.8146 121.2456 121.5286 121.6598 122.2070 122.3309 122.7628 123.0459 123.3402 123.5088 123.5612 124.1294 124.4065 124.6843 124.7213 124.9988 125.4422 125.8875 126.1477 126.3080 126.5668 126.8549 127.0385 127.1989 127.4420 127.6628 127.9031 128.4182 128.5566 128.8206 129.2658 129.5763 129.7868 129.9550 130.2755 130.4263 130.5402 130.6517 130.8655 131.2304 131.2408 131.6334 132.0340 132.6225 132.8420 133.0113 133.1916 133.3669 133.5338 133.9031 134.0872 134.5049 134.5928 134.7986 135.2382 135.3877 135.8359 136.1182 136.2764 136.5045 136.9106 137.1535 137.4664 137.5438 138.0889 138.4382 138.7173 139.2939 139.5107 139.9848 140.1173 140.2303 140.4586 140.7028 140.9528 141.0390 141.1161 141.4380 141.4678 141.6494 141.8307 141.9100 142.2600 142.3295 142.4721 142.6080 142.7506 142.9853 143.0546 143.2803 143.5756 143.6470 143.7158 144.0650 144.1670 144.2707 144.6268 144.7454 144.9045 144.9952 145.4937 145.7151 145.7681 145.9985 146.1412 146.3882 146.5880 146.6060 146.8754 147.0990 147.2829 147.3032 147.7305 147.7913 147.9030 147.9321 148.3228 148.4461 148.7070 148.8619 149.0101 149.1244 149.2142 149.3561 149.5271 150.0092 150.4662 150.6491 151.1381 151.3566 151.6515 151.8199 152.0396 152.0817 152.5626 152.6117 152.8230 153.1941 153.2782 153.5400 153.8293 154.1447 154.2448 154.5097 154.7403 154.8320 155.0329 155.2666 155.5494 155.6442 155.8949 156.2536 156.4439 156.6822 157.0150 157.1224 157.7942 158.4084 158.6652 159.3124 159.4467 160.2558 160.6758 161.0747 161.6227 162.3980 162.5557 163.4022 163.9507 164.0392 164.5029 164.8448 165.1600 165.9260 166.5997 166.9480 167.5181 168.0863 168.1364 168.4292 168.5930 170.5219 172.3533 172.5656 172.6626 173.4417 173.9070 174.5362 174.8665 175.6126 176.0315 176.2924 176.6406 176.6916 177.1742 178.3234 179.1565 179.9360 181.2828 181.4936 181.9006 183.5021 184.4519 184.8381 185.2794 185.5072 185.6477 186.1627 187.0784 187.2961 187.7354 188.3570 188.4473 188.9339 189.2267 189.6704 190.2685 190.5262 190.9835 191.4005 191.6304 191.8155 192.5953 192.9694 194.7810 195.2884 195.5415 196.8875 199.2207 200.2779 200.9702 201.2870 201.8671 203.1582 205.6026 205.8872 207.0900 212.3444 215.9837 219.0223 257.8834 264.5451 277.1448 621.7842 624.4422 630.1076 631.6365 633.0075 634.6029 635.1760 636.2708 638.6650 641.0723 643.9136 645.4229 645.7587 646.9242 647.4417 655.9416 888.3920 892.6975 894.9136 905.3031 1191.4240 1198.6261 1201.2043 1207.8659 1207.9807 1209.8261 1215.4902 -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 0.875549 -0.285253 -0.333191 -0.442579 -0.381093 -0.262192 -0.263769 -0.327716 -0.193674 -0.167582 -0.409796 -0.398220 0.106922 0.212047 -0.054736 -0.217656 -0.146236 -0.103517 0.031878 0.290650 0.360008 -0.243813 0.386710 0.381954 -0.300202 -0.086349 -0.124762 0.127949 0.131559 0.130853 0.130733 0.086135 0.081064 0.192649 0.164359 0.082716 0.088698 0.110882 0.127585 0.125694 0.054805 0.122232 0.109187 0.106261 0.123256 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 15.1245 8.2853 8.3332 8.4426 8.3811 8.2622 8.2638 8.3277 7.1937 7.1676 7.4098 7.3982 5.8931 5.7880 6.0547 6.2177 6.1462 6.1035 5.9681 5.7094 5.6400 6.2438 5.6133 5.6180 6.3002 6.0863 6.1248 0.8721 0.8684 0.8691 0.8693 0.9139 0.9189 0.8074 0.8356 0.9173 0.9113 0.8891 0.8724 0.8743 0.9452 0.8778 0.8908 0.8937 0.8767 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 0.8755 -0.2853 -0.3332 -0.4426 -0.3811 -0.2622 -0.2638 -0.3277 -0.1937 -0.1676 -0.4098 -0.3982 0.1069 0.2120 -0.0547 -0.2177 -0.1462 -0.1035 0.0319 0.2906 0.3600 -0.2438 0.3867 0.3820 -0.3002 -0.0863 -0.1248 0.1279 0.1316 0.1309 0.1307 0.0861 0.0811 0.1926 0.1644 0.0827 0.0887 0.1109 0.1276 0.1257 0.0548 0.1222 0.1092 0.1063 0.1233 6.0871 2.0403 1.9351 2.0408 2.1346 2.1555 2.1488 2.1807 3.0946 3.1458 2.9606 2.9621 3.9169 3.8258 3.9386 4.0211 3.9511 3.9025 3.8576 4.4680 4.2494 3.9097 4.0102 4.0622 3.9323 3.8706 3.8774 1.0130 1.0073 1.0003 0.9990 0.9968 0.9980 1.0901 1.0371 1.0027 1.0119 1.0132 1.0226 0.9996 1.0008 0.9982 0.9969 0.9972 0.9942 6.0871 2.0403 1.9351 2.0408 2.1346 2.1555 2.1488 2.1807 3.0946 3.1458 2.9606 2.9621 3.9169 3.8258 3.9386 4.0211 3.9511 3.9025 3.8576 4.4680 4.2494 3.9097 4.0102 4.0622 3.9323 3.8706 3.8774 1.0130 1.0073 1.0003 0.9990 0.9968 0.9980 1.0901 1.0371 1.0027 1.0119 1.0132 1.0226 0.9996 1.0008 0.9982 0.9969 0.9972 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 1.0283 1.8757 2.0131 1.0270 0.8211 0.9040 0.8804 1.2085 0.8836 1.2001 0.8908 2.1035 1.1021 0.8910 1.0843 1.1291 0.9520 1.4263 1.2924 0.1226 1.4889 1.3495 1.3587 1.4549 1.4155 1.4302 0.9657 1.4410 0.9756 1.4118 0.9819 0.9776 0.9466 0.9908 0.9939 0.9830 0.9857 0.9845 1.3979 1.3794 0.9825 0.9865 0.9759 0.9921 0.9781 0.9777 0.9851 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 -0.030560941 -1726.395957349082 -7.87653 5.73951 -2.13702 -5.13216 5.07638 -0.05578 16.01332 -14.11565 1.89767 2.85851 7.26576