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 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 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 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 392.2587999999998 AuxInfo=1/0/N:27,28,26,18,19,16,17,25,13,14,15,23,24,20,22,21,11,12,10,9,5,6,2,3,7,8,4,1/E:(1,2)(12,13)(17,18)(23,24)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1,22.1,23.1,24.1/rA:46SO1O1OO1O1OONNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;;;;s1;s13;s14;s14;s15;s16;s17s18;s4s5s15;s6s9s10;s10s11s12;s7s11;s8s12;s23s24;s4;s7;s8;s13;s13;s16;s9;s17;s18;s19;s10;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/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 1572 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 214 Dim 1131 ENuc 3064.4096065523 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 5.138e-06 Time for diagonalization 0.379 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.275 sec Total time needed 0.657 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 392.2587999999998 AuxInfo=1/0/N:27,28,26,18,19,16,17,25,13,14,15,23,24,20,22,21,11,12,10,9,5,6,2,3,7,8,4,1/E:(1,2)(12,13)(17,18)(23,24)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1,22.1,23.1,24.1/rA:46SO1O1OO1O1OONNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;;;;s1;s13;s14;s14;s15;s16;s17s18;s4s5s15;s6s9s10;s10s11s12;s7s11;s8s12;s23s24;s4;s7;s8;s13;s13;s16;s9;s17;s18;s19;s10;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/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 8 392.2587999999998 AuxInfo=1/0/N:27,28,26,18,19,16,17,25,13,14,15,23,24,20,22,21,11,12,10,9,5,6,2,3,7,8,4,1/E:(1,2)(12,13)(17,18)(23,24)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1,22.1,23.1,24.1/rA:46SO1O1OO1O1OONNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;;;;s1;s13;s14;s14;s15;s16;s17s18;s4s5s15;s6s9s10;s10s11s12;s7s11;s8s12;s23s24;s4;s7;s8;s13;s13;s16;s9;s17;s18;s19;s10;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1764.50703258 3064.40960655 -4828.91663913 -8511.31856702 3682.40192789 -3522.70366633 1758.19663376 2.00358913 106.999929361459 106.999929361459 213.999858722918 -145.282999411167 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2426.1518 -525.0337 -525.0299 -524.8432 -523.3200 -523.2645 -523.0545 -522.9399 -394.0473 -393.6456 -392.9354 -392.7751 -283.9883 -283.4938 -283.3877 -283.1643 -283.1132 -281.3903 -281.2879 -281.1299 -280.8243 -280.8126 -280.6303 -280.3646 -280.3304 -280.2830 -280.2774 -279.9899 -223.7717 -168.1544 -168.0561 -168.0295 -33.7973 -33.7138 -33.6302 -33.4831 -32.6567 -31.2602 -31.1453 -30.6508 -29.1380 -28.4742 -27.9257 -27.5028 -25.3709 -25.2877 -24.7164 -23.7506 -23.3992 -22.9927 -22.6165 -22.2248 -21.4475 -20.6229 -20.3742 -19.9586 -19.3291 -18.9044 -18.7778 -18.5795 -17.9461 -17.6835 -17.2883 -16.9849 -16.9254 -16.6897 -16.5471 -16.4277 -16.3728 -16.2406 -16.0933 -16.0797 -15.8346 -15.7138 -15.3953 -15.1544 -15.0451 -14.8714 -14.7422 -14.5096 -14.3732 -14.3369 -14.0065 -13.8790 -13.3884 -13.0975 -13.0424 -12.9294 -12.9064 -12.7623 -12.6256 -12.5145 -12.3978 -12.0311 -11.6996 -11.3867 -11.3198 -11.1312 -11.0212 -10.8167 -10.6802 -10.5022 -10.4906 -10.4049 -9.8206 -9.6227 -9.1005 0.4822 0.9588 1.0679 1.4214 2.7633 2.8830 3.1500 3.2241 3.4868 3.5167 3.7685 3.8821 4.0976 4.3071 4.3685 4.4005 4.4377 4.6597 4.6693 4.8066 4.8314 4.9275 4.9929 5.1484 5.3121 5.3530 5.4325 5.4849 5.6180 5.7344 5.8682 6.0194 6.0574 6.4098 6.4662 6.6708 6.8427 6.9736 7.0272 7.1419 7.2788 7.3361 7.5252 7.6623 7.7444 8.0480 8.1211 8.1765 8.3030 8.4170 8.4953 8.5509 8.7381 8.8151 8.9908 9.1434 9.1840 9.3627 9.5398 9.6359 9.7439 9.8833 9.9509 10.0193 10.2371 10.2819 10.3537 10.4839 10.6034 10.7194 10.8423 10.9834 11.0119 11.1695 11.2971 11.3975 11.4905 11.6226 11.7135 11.8322 11.9475 12.0162 12.0857 12.1163 12.2789 12.3139 12.5827 12.6420 12.7153 12.8397 12.8855 13.0731 13.1832 13.2523 13.2890 13.4507 13.4676 13.6090 13.6894 13.7409 13.7787 13.9333 14.0129 14.0994 14.2755 14.3223 14.3710 14.4289 14.5655 14.6783 14.7182 14.9750 15.0421 15.0702 15.1784 15.2241 15.4849 15.5470 15.6874 15.8640 15.9195 15.9414 16.0939 16.2795 16.3456 16.4318 16.7109 16.8200 16.9138 17.0669 17.0907 17.2103 17.3633 17.5966 17.6822 17.9401 17.9801 18.1237 18.3827 18.4418 18.4795 18.6487 18.7736 18.8037 18.8781 19.1220 19.2474 19.3657 19.5789 19.6530 19.8010 19.9466 20.0117 20.0536 20.2923 20.4621 20.4993 20.5740 20.7072 20.7889 20.9595 21.0702 21.2098 21.3356 21.3631 21.5373 21.7116 21.7794 21.8837 21.9676 22.1726 22.3204 22.5412 22.6869 22.8264 22.8753 23.0198 23.2212 23.2997 23.4953 23.7222 23.8872 24.0567 24.2667 24.3764 24.4609 24.7039 24.7851 24.8723 25.0002 25.1865 25.2265 25.3564 25.4868 25.5778 25.6992 25.8126 25.9722 26.1768 26.3630 26.5181 26.5940 26.7545 26.8037 27.0907 27.3483 27.4152 27.4644 27.5118 27.6503 27.7192 27.7918 27.9605 28.1245 28.1937 28.3849 28.6358 28.7670 28.9017 29.0905 29.2164 29.3915 29.5276 29.5682 29.7030 29.8982 30.0669 30.1656 30.3560 30.4327 30.5389 30.7926 31.0118 31.1297 31.3339 31.5017 31.6965 31.7150 31.8036 32.0034 32.1012 32.2197 32.3161 32.4195 32.8389 32.9532 33.0680 33.2057 33.2630 33.3278 33.6817 33.9005 33.9514 34.0950 34.2444 34.3059 34.5302 34.6511 34.8502 35.0542 35.1122 35.4043 35.5312 35.6955 35.9667 36.0886 36.1982 36.5377 36.6320 36.8628 37.0120 37.1579 37.2860 37.4193 37.6341 37.8596 37.9400 38.0642 38.1991 38.3269 38.4949 38.6240 38.7562 38.9460 39.2143 39.3644 39.4192 39.5533 39.7340 39.7729 40.0168 40.1733 40.3126 40.4748 40.5646 40.6588 40.8790 40.9847 41.1759 41.2843 41.4461 41.5944 41.6249 41.7279 41.8492 41.9789 42.0633 42.1957 42.2194 42.3342 42.5702 42.6651 42.9229 43.2187 43.3329 43.3889 43.6498 43.7216 43.8946 43.9643 44.1254 44.3846 44.4964 44.6205 44.8148 44.8974 45.0668 45.1439 45.4592 45.6185 45.8373 45.9098 45.9870 46.2276 46.4296 46.7114 46.7474 46.8468 46.9158 47.3553 47.4505 47.5222 47.6174 47.7669 47.9209 48.1531 48.2075 48.3691 48.5311 48.6534 48.7612 48.9717 49.2205 49.4854 49.7177 49.9392 50.1649 50.4445 50.5177 50.6084 50.7277 50.9113 51.4092 51.6857 51.8163 51.9068 52.2177 52.4556 52.6794 52.8147 52.9926 53.1731 53.3004 53.4166 53.5757 53.7810 53.9503 54.0562 54.3934 54.4895 54.7756 55.0248 55.2084 55.3161 55.6486 56.0408 56.3416 56.5446 56.7500 56.9192 56.9742 57.3112 57.4101 57.7308 57.8209 57.9572 58.0781 58.2028 58.2826 58.6495 58.8851 59.2061 59.5165 59.8042 59.9730 60.0628 60.1255 60.7524 60.8651 61.0674 61.1751 61.3912 61.6842 61.9496 62.1525 62.2299 62.3426 62.5012 62.5516 63.2351 63.5062 63.5584 63.7956 64.2648 64.3098 64.5251 65.0787 65.1613 65.2320 65.4543 65.6404 65.9132 66.3835 66.5872 66.7305 67.0995 67.2513 67.3944 67.5982 67.8700 67.9175 68.0018 68.2796 68.4603 68.6636 69.0143 69.2096 69.4162 69.4714 69.5077 69.6032 70.0438 70.4499 70.7556 70.7866 71.1219 71.6544 71.9883 72.1480 72.2089 72.3140 72.5243 72.8167 73.1068 73.2501 73.6182 73.8155 74.1514 74.6530 74.8074 75.1708 75.4212 75.5683 75.6876 75.9944 76.1703 76.2577 76.4683 76.7976 77.0582 77.1681 77.4738 77.5622 77.6285 77.8963 78.0505 78.0771 78.2564 78.3214 78.5729 78.7439 78.7996 78.9783 79.0306 79.1733 79.3418 79.5730 79.7097 79.7478 79.9837 80.0655 80.3133 80.4500 80.5224 80.6131 80.7082 81.0683 81.1513 81.2724 81.4752 81.5195 81.6825 81.9121 82.1469 82.3118 82.3944 82.4867 82.7796 82.8391 83.0429 83.1200 83.2063 83.4269 83.5499 83.5755 83.6736 83.8532 83.9218 84.1013 84.1526 84.2390 84.4817 84.5068 84.6845 84.8068 84.9432 85.1138 85.2329 85.4290 85.5766 85.6695 85.7782 85.8800 85.9789 85.9866 86.3917 86.4401 86.6295 86.7431 86.9007 86.9647 87.1267 87.2433 87.4068 87.4974 87.5913 87.7087 87.8358 87.9545 88.0978 88.3047 88.3382 88.4831 88.6634 88.7504 88.8166 89.0546 89.2874 89.5876 89.6312 89.7365 89.7917 90.0316 90.3714 90.7466 90.8635 91.0130 91.3478 91.4738 91.5221 91.7501 91.8960 92.0912 92.1679 92.2062 92.2206 92.4010 92.4793 92.5870 92.6748 92.7918 92.9178 93.0390 93.1945 93.3324 93.4981 93.7003 93.7439 93.9237 94.0640 94.1116 94.3086 94.5107 94.6136 94.6795 94.8852 94.9678 95.1331 95.2430 95.4328 95.5726 95.7580 95.9805 96.0186 96.0860 96.2395 96.4492 96.6113 96.8432 96.9229 97.1136 97.1308 97.2019 97.4604 97.5815 97.7158 97.9980 98.0215 98.2133 98.3052 98.4546 98.5608 98.8333 98.9444 99.1139 99.3136 99.5686 99.7092 99.8850 100.2926 100.4387 100.6992 100.9035 101.1013 101.2879 101.4213 101.8313 101.8580 101.9969 102.3725 102.4189 102.6801 102.7775 102.9292 103.1853 103.3708 103.4817 103.6165 103.9288 104.0993 104.2101 104.4084 104.6192 104.7774 105.0532 105.1720 105.2257 105.4327 105.6381 105.7325 106.0026 106.0621 106.2765 106.4432 106.5833 106.6875 106.7245 106.7813 107.0559 107.1889 107.2863 107.4477 107.6222 107.9596 108.2327 108.2889 108.4015 108.9465 109.0811 109.3318 109.5948 109.7629 109.7714 110.2151 110.2721 110.6869 110.7370 110.9525 111.1847 111.3538 111.4173 111.5843 111.7771 111.9997 112.1065 112.2659 112.4909 112.6414 112.8099 113.0441 113.3989 113.5872 113.7328 113.8371 113.9079 114.0073 114.1705 114.3120 114.4880 114.7240 114.8893 115.0947 115.4163 115.6681 116.0153 116.1280 116.3798 116.5094 116.6740 116.9340 117.1251 117.3074 117.4301 117.4563 117.5399 117.7991 117.9329 118.0200 118.2319 118.3036 118.3804 118.7500 119.0130 119.2123 119.3486 119.5495 119.5957 119.7183 119.9123 120.1809 120.3322 120.6738 121.0169 121.3087 121.6882 122.4136 122.5133 122.6024 123.0115 123.3147 123.5756 123.8168 124.3442 124.4557 124.6791 124.7727 124.8580 125.2945 125.5409 125.9058 126.0060 126.2457 126.4419 126.6610 126.9212 127.2481 127.2697 127.7214 128.1985 128.4063 128.5417 128.7087 129.3206 129.3891 129.5351 129.6048 129.8269 130.0267 130.4805 130.5140 130.8591 131.0538 131.2953 131.9497 132.2747 132.6325 132.8319 133.0592 133.2497 133.3519 133.4938 133.7086 134.3272 134.5696 134.9482 135.3745 135.4501 135.6007 135.7017 136.0225 136.6092 137.2986 137.3860 137.6929 137.8554 137.9357 138.2748 138.5712 138.6374 138.7126 139.3976 139.7267 140.0936 140.1451 140.3733 140.4095 140.6738 141.0501 141.2253 141.2450 141.3405 141.4221 141.6204 141.8341 142.0273 142.1884 142.6570 142.6663 142.8167 142.9153 143.0132 143.1229 143.1755 143.2829 143.6105 143.7452 143.9612 144.0271 144.2274 144.2828 144.5497 144.7179 144.7917 145.1454 145.2830 145.5771 145.7238 146.0993 146.2205 146.5484 146.6786 146.8492 146.9280 147.1388 147.2574 147.3996 147.4544 147.6558 147.7249 148.0846 148.4049 148.4996 148.8157 148.8999 148.9497 149.4154 149.7356 149.8432 149.9684 150.3864 150.5875 151.1538 151.3651 151.8414 152.1496 152.2521 152.8556 152.9814 153.0856 153.4057 153.5690 153.6166 153.8474 154.0106 154.2273 154.4439 154.6458 154.7570 154.8954 155.1607 155.2878 155.5539 155.6575 155.9394 156.0676 156.2722 156.8467 157.0979 157.3560 157.9455 158.1363 158.5485 159.5682 160.4865 160.9746 161.1927 161.7095 162.3813 162.6962 163.6625 163.8197 163.8927 163.9756 164.8006 165.5290 165.5764 166.5039 167.0631 167.5083 167.8288 168.0274 168.2343 168.3864 169.6197 170.6960 171.2438 171.7700 172.6921 173.9401 174.0872 174.5301 175.0448 175.7729 176.4720 176.6014 177.1583 177.8316 178.1797 178.7948 178.9244 179.9953 180.4532 181.7110 181.9840 182.6642 183.8468 184.7950 185.2352 185.2652 186.3331 186.3771 186.4966 186.8358 187.2639 187.3607 187.8387 188.3099 188.8868 189.0302 189.1384 190.4912 190.8629 191.4812 192.0775 192.2520 192.3170 192.8045 193.0987 195.3546 195.4881 196.3213 197.1628 198.9987 200.9141 201.0558 201.3343 203.9534 204.4147 205.5567 205.8331 207.0200 213.1824 217.1657 260.1139 264.4287 276.7561 616.6812 619.1902 629.9630 632.1289 635.0451 635.3929 635.9751 636.3062 639.5727 641.4492 642.4313 643.8791 645.5596 646.1695 646.5459 647.5605 658.7522 887.9980 893.5156 894.9534 906.1851 1192.5687 1199.1513 1199.6204 1201.5265 1207.6876 1208.1319 1209.6702 -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 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 C H H H H H H H H H H H H H H H H H H 0.847684 -0.420520 -0.486501 -0.268945 -0.360839 -0.364093 -0.263134 -0.263532 -0.193292 -0.159026 -0.404745 -0.414376 -0.251129 -0.036711 0.006331 -0.088139 -0.194234 -0.142173 -0.089388 0.442040 0.281621 0.355313 0.383638 0.392214 -0.297774 -0.132048 -0.125370 -0.098175 0.156452 0.166110 0.133331 0.193544 0.125003 0.133607 0.132193 0.167549 0.129075 0.123959 0.113708 0.111646 0.109830 0.124436 0.106975 0.122689 0.119494 0.075703 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 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 C H H H H H H H H H H H H H H H H H H 15.1523 8.4205 8.4865 8.2689 8.3608 8.3641 8.2631 8.2635 7.1933 7.1590 7.4047 7.4144 6.2511 6.0367 5.9937 6.0881 6.1942 6.1422 6.0894 5.5580 5.7184 5.6447 5.6164 5.6078 6.2978 6.1320 6.1254 6.0982 0.8435 0.8339 0.8667 0.8065 0.8750 0.8664 0.8678 0.8325 0.8709 0.8760 0.8863 0.8884 0.8902 0.8756 0.8930 0.8773 0.8805 0.9243 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 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 0.8477 -0.4205 -0.4865 -0.2689 -0.3608 -0.3641 -0.2631 -0.2635 -0.1933 -0.1590 -0.4047 -0.4144 -0.2511 -0.0367 0.0063 -0.0881 -0.1942 -0.1422 -0.0894 0.4420 0.2816 0.3553 0.3836 0.3922 -0.2978 -0.1320 -0.1254 -0.0982 0.1565 0.1661 0.1333 0.1935 0.1250 0.1336 0.1322 0.1675 0.1291 0.1240 0.1137 0.1116 0.1098 0.1244 0.1070 0.1227 0.1195 0.0757 5.7643 2.0888 1.9855 2.0981 2.1358 2.1403 2.1502 2.1662 3.0703 3.1523 2.9765 2.9700 3.8394 3.6877 3.6789 3.8847 3.9814 4.0008 3.9272 4.1009 4.4479 4.2436 4.0598 4.0232 3.9325 3.8826 3.8753 3.8749 1.0168 1.0319 1.0128 1.0857 1.0275 0.9992 0.9979 1.0357 1.0219 0.9965 0.9958 0.9941 0.9968 0.9939 0.9971 0.9995 0.9985 0.9953 5.7643 2.0888 1.9855 2.0981 2.1358 2.1403 2.1502 2.1662 3.0703 3.1523 2.9765 2.9700 3.8394 3.6877 3.6789 3.8847 3.9814 4.0008 3.9272 4.1009 4.4479 4.2436 4.0598 4.0232 3.9325 3.8826 3.8753 3.8749 1.0168 1.0319 1.0128 1.0857 1.0275 0.9992 0.9979 1.0357 1.0219 0.9965 0.9958 0.9941 0.9968 0.9939 0.9971 0.9995 0.9985 0.9953 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.9533 1.8069 0.9596 0.8888 1.1794 0.8936 1.9864 2.0390 1.2018 0.8896 1.2142 0.8864 1.1610 0.8905 1.0921 1.1264 0.9499 1.5023 1.3479 1.4284 1.3065 0.1110 0.8507 0.9986 0.9691 1.3613 1.3809 1.3850 0.9152 1.4407 0.9655 1.4387 0.9815 1.4370 0.9768 0.9772 1.3807 1.3965 0.9792 0.9784 0.9818 0.9832 0.9779 0.9848 0.9780 0.9851 0.9881 0.9739 0 1 0 2 0 8 0 12 3 19 3 25 4 19 5 20 6 22 6 26 7 23 7 27 8 20 8 31 9 20 9 21 9 35 10 21 10 22 11 21 11 23 11 31 12 13 12 28 12 29 13 14 13 15 14 16 14 19 15 17 15 30 16 18 16 32 17 18 17 33 18 34 22 24 23 24 24 36 25 37 25 38 25 39 26 40 26 41 26 42 27 43 27 44 27 45 -0.028862321 -1764.535894898221 -5.55708 3.43535 -2.12173 10.86269 -9.12959 1.73310 -3.88011 3.01250 -0.86761 2.87370 7.30436