Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S 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 H H H H H 1 2 2 2 2 2 2 2 3 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 5 394.25479999999976 AuxInfo=1/0/N:24,27,28,20,19,17,16,21,18,15,14,23,22,25,26,10,12,11,13,9,6,3,4,5,7,8,2,1/E:(2,3)(14,15)(17,18)(22,23)(25,26)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,21.1,22.1,23.1/rA:47SOO1O1OO1OONNN2N2N2C3C3C3C3CC3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;s1;;;;;s1;s2s14;s14;s15;s2;s16;s17s19;s5s18;s6s9s10;s10s11s12;s5;s7s12s13;s8s11s13;s7;s8;s16;s17;s9;s18;s18;s19;s20;s21;s21;s10;s24;s24;s24;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 1583 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 216 Dim 1145 ENuc 3104.6076439707 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 5.965e-06 Time for diagonalization 0.358 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.244 sec Total time needed 0.606 sec 16 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 1 1 1 1 1 394.25479999999976 AuxInfo=1/0/N:24,27,28,20,19,17,16,21,18,15,14,23,22,25,26,10,12,11,13,9,6,3,4,5,7,8,2,1/E:(2,3)(14,15)(17,18)(22,23)(25,26)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,21.1,22.1,23.1/rA:47SOO1O1OO1OONNN2N2N2C3C3C3C3CC3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;s1;;;;;s1;s2s14;s14;s15;s2;s16;s17s19;s5s18;s6s9s10;s10s11s12;s5;s7s12s13;s8s11s13;s7;s8;s16;s17;s9;s18;s18;s19;s20;s21;s21;s10;s24;s24;s24;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 8 394.25479999999976 AuxInfo=1/0/N:24,27,28,20,19,17,16,21,18,15,14,23,22,25,26,10,12,11,13,9,6,3,4,5,7,8,2,1/E:(2,3)(14,15)(17,18)(22,23)(25,26)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,21.1,22.1,23.1/rA:47SOO1O1OO1OONNN2N2N2C3C3C3C3CC3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;s1;;;;;s1;s2s14;s14;s15;s2;s16;s17s19;s5s18;s6s9s10;s10s11s12;s5;s7s12s13;s8s11s13;s7;s8;s16;s17;s9;s18;s18;s19;s20;s21;s21;s10;s24;s24;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1781.71831203 3104.60764397 -4886.32595601 -8614.96779501 3728.64183901 -3557.07128966 1775.35297763 2.00358539 108.000446460093 108.000446460093 216.000892920187 -146.591682944148 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2426.2062 -525.2022 -525.1042 -524.9418 -523.7682 -523.2489 -523.2189 -522.9343 -394.1352 -393.6353 -393.0614 -392.7500 -392.7434 -283.9855 -283.9735 -283.8282 -283.6960 -282.3312 -281.7180 -281.4115 -281.3648 -281.3584 -280.7945 -280.6934 -280.4471 -280.4161 -280.2884 -280.0231 -223.8076 -168.1860 -168.0979 -168.0714 -34.1240 -33.8103 -33.7378 -33.2443 -32.6895 -31.7805 -31.5987 -30.6057 -29.7016 -28.6976 -28.1368 -27.7523 -27.3223 -25.0716 -24.5144 -23.8944 -23.7950 -23.5922 -22.4409 -22.1938 -21.8165 -20.9130 -20.6667 -20.4292 -19.6805 -19.5354 -19.2577 -18.9075 -18.2956 -17.8887 -17.4934 -17.3450 -17.2573 -17.0290 -16.7771 -16.5736 -16.4435 -16.3353 -16.2387 -16.0104 -15.7866 -15.5805 -15.2658 -15.2478 -15.1023 -14.9668 -14.8885 -14.8237 -14.5712 -14.5274 -14.0362 -13.9126 -13.4827 -13.4039 -13.2497 -13.1503 -12.9219 -12.8692 -12.7742 -12.5448 -12.3601 -12.2197 -11.8013 -11.5762 -11.4198 -11.2823 -11.1298 -10.8938 -10.7790 -10.6977 -10.5035 -10.4557 -10.1161 -9.9834 -9.8771 -9.0026 0.6194 0.9502 1.3094 1.4953 2.6516 2.9379 3.0474 3.3496 3.5570 3.6144 3.6728 4.1090 4.1838 4.2127 4.3357 4.4138 4.5575 4.5907 4.6698 4.8148 4.8451 4.9750 5.0319 5.0607 5.3040 5.3350 5.4511 5.5537 5.7937 5.8760 5.9432 6.0876 6.2005 6.4391 6.5074 6.6577 6.7961 6.8139 6.9070 7.2038 7.2462 7.4670 7.4977 7.6947 7.7256 7.8667 8.0208 8.0832 8.1205 8.2461 8.4719 8.5066 8.5949 8.7511 8.9175 9.0750 9.1506 9.2217 9.3349 9.4064 9.7532 9.7858 9.8508 10.0518 10.1261 10.2449 10.3024 10.4096 10.4969 10.6793 10.7250 10.8588 11.0513 11.1848 11.3244 11.4991 11.5199 11.5835 11.7031 11.8506 11.8859 11.9351 11.9993 12.2331 12.4062 12.5000 12.6269 12.6949 12.7386 12.8521 12.9520 13.0380 13.1420 13.1638 13.2793 13.3098 13.4376 13.5937 13.6628 13.7024 13.8307 13.8989 14.0892 14.1157 14.1560 14.2285 14.3444 14.3580 14.5022 14.6369 14.6915 14.7140 14.8898 14.9942 15.1150 15.2102 15.4095 15.4887 15.6237 15.7090 15.7386 15.8228 15.9760 16.1354 16.2403 16.3495 16.4050 16.5066 16.6444 16.7104 16.7891 16.9866 17.1496 17.3418 17.3515 17.7021 17.8026 17.8509 18.1703 18.2291 18.2545 18.6053 18.6480 18.7361 18.7812 18.9804 19.1684 19.2254 19.3638 19.4082 19.5523 19.6752 19.8401 19.9254 20.0086 20.2023 20.3420 20.5756 20.6858 20.8418 20.8564 20.9795 21.0695 21.3100 21.4361 21.5098 21.6136 21.7155 21.8165 21.9645 22.0934 22.1250 22.4510 22.5356 22.6685 22.7816 22.8552 22.8642 23.1032 23.2866 23.4596 23.6394 23.7155 23.9470 24.0492 24.1983 24.2479 24.5138 24.6572 24.7356 24.8162 24.9943 25.1125 25.3225 25.4557 25.5874 25.7558 25.7944 25.9513 26.1655 26.2355 26.3464 26.5529 26.6795 26.8100 26.9376 27.0868 27.1355 27.3090 27.4223 27.5836 27.7435 27.8953 28.0503 28.1782 28.2131 28.2862 28.4933 28.8002 28.8780 28.9330 29.1015 29.2765 29.3316 29.5731 29.7012 29.9083 30.1105 30.1132 30.2772 30.3386 30.5331 30.7166 30.8725 31.0711 31.1469 31.2505 31.3773 31.5536 31.6680 31.6965 31.8819 31.9474 32.0758 32.4479 32.5195 32.7561 32.8916 33.1156 33.2150 33.4145 33.5332 33.8639 33.9845 34.1825 34.2453 34.3005 34.5504 34.6305 34.8506 34.9904 35.0687 35.1499 35.3707 35.6177 35.6550 35.7920 36.0907 36.2187 36.4574 36.5834 36.7944 36.8677 36.9621 37.2934 37.4111 37.5381 37.7404 37.9113 38.1877 38.2315 38.3503 38.5786 38.6700 38.8463 38.9129 39.0241 39.2593 39.4668 39.4892 39.6139 39.7646 39.9257 40.0893 40.1856 40.3888 40.5929 40.6450 40.7122 40.9095 40.9957 41.2949 41.3650 41.4721 41.7359 41.8985 41.9145 42.0406 42.0752 42.1953 42.2823 42.3602 42.5389 42.5935 42.6690 42.8700 43.0941 43.2111 43.3319 43.4726 43.5759 43.7356 44.0327 44.1420 44.2790 44.4460 44.5049 44.6965 44.8091 45.0220 45.1357 45.2723 45.5136 45.8390 45.9527 46.0883 46.2069 46.4733 46.5173 46.6762 46.8745 46.9576 47.1284 47.2263 47.3668 47.5872 47.7003 47.9509 48.2251 48.3193 48.3477 48.5161 48.6528 48.8050 48.9905 49.2225 49.3879 49.5675 49.7164 49.8413 50.1010 50.3597 50.6465 50.9233 51.1522 51.2759 51.3801 52.0881 52.4107 52.5378 52.5801 52.7688 52.9758 53.1376 53.5182 53.7297 54.3456 54.4276 54.5601 54.7516 54.8631 54.8876 55.2556 55.4259 55.5287 55.7011 55.9973 56.2889 56.4134 56.6044 56.7526 56.8084 56.9748 57.0632 57.4318 57.5379 57.7015 57.7844 57.9912 58.1144 58.4954 58.9490 59.2260 59.2610 59.9235 60.1320 60.3093 60.5019 60.6097 60.8371 61.0588 61.2821 61.4632 61.5866 61.8730 61.9962 62.0469 62.4567 62.6408 62.7235 62.9004 63.1850 63.5947 63.6046 63.9875 64.2503 64.5082 64.6308 64.7360 64.9581 65.0928 65.2798 65.4475 65.5033 65.6961 66.2538 66.3397 66.5620 66.6183 66.7532 66.9720 67.2183 67.3463 67.4921 67.8551 68.0852 68.2077 68.6488 68.8214 69.0122 69.3482 69.3715 69.8787 70.2169 70.3409 70.6250 70.8280 70.9951 71.3604 71.5993 72.0306 72.0522 72.2926 72.6837 72.8982 73.0875 73.2282 73.7718 73.8853 74.1784 74.5312 74.7177 75.0848 75.3940 75.5230 75.8218 75.9251 76.1140 76.2794 76.4408 76.5480 76.6049 76.9540 77.1724 77.4149 77.5433 77.8345 77.9011 78.0481 78.1403 78.3418 78.4301 78.4674 78.7471 78.8052 79.0687 79.1187 79.2367 79.3366 79.5903 79.6644 79.7902 79.8343 80.0287 80.0980 80.1996 80.3438 80.5257 80.5814 80.8330 80.9350 81.0197 81.1715 81.2535 81.3065 81.6078 81.7984 82.0400 82.1932 82.2794 82.4802 82.5870 82.7111 82.8449 82.9127 82.9614 83.1103 83.3447 83.4761 83.5058 83.6444 83.7443 83.8888 83.9117 84.1980 84.4689 84.6559 84.7488 84.7852 84.8854 85.0676 85.2267 85.2714 85.3941 85.5481 85.7749 85.8752 85.9638 86.2194 86.2605 86.3452 86.4129 86.5553 86.6866 86.7914 87.0039 87.0514 87.2861 87.5896 87.6099 87.7899 87.9698 88.0842 88.1366 88.2803 88.3377 88.6825 88.7602 88.8709 89.1613 89.3670 89.5074 89.5965 89.7553 89.8880 89.9959 90.0650 90.1657 90.2234 90.3513 90.3899 90.6672 90.8808 91.1010 91.2244 91.3307 91.4018 91.5198 91.5852 91.7354 91.9539 92.1626 92.3692 92.5309 92.6580 92.7681 93.0502 93.1821 93.1896 93.3776 93.4466 93.6202 93.7521 93.8755 94.2468 94.5672 94.6807 94.8114 94.9683 95.1587 95.2584 95.2986 95.4387 95.6134 95.7676 96.0169 96.1711 96.3902 96.3971 96.5319 96.9097 97.0581 97.1454 97.2889 97.3804 97.4899 97.5721 97.8027 97.8361 98.0937 98.3155 98.4005 98.5311 98.6733 98.9698 99.1760 99.5486 99.5677 100.2123 100.3215 100.5085 100.6311 100.6929 100.8057 100.9468 101.1075 101.1741 101.5211 101.5756 101.7201 101.9367 102.0445 102.1207 102.2647 102.4674 102.6012 102.7481 102.8747 102.9741 103.0800 103.4547 103.6786 103.9689 104.0832 104.3048 104.3375 104.4637 104.6406 104.9906 105.2178 105.3369 105.4132 105.6277 105.6632 105.9050 106.1920 106.2422 106.5441 106.7334 106.7977 107.0775 107.1682 107.3998 107.5219 107.6385 107.8055 107.9308 108.2520 108.3048 108.7403 108.9279 108.9529 109.1239 109.4239 109.5463 109.7264 109.7504 110.1821 110.4595 110.7170 110.9217 111.0632 111.1154 111.1483 111.4557 111.7038 111.8526 111.9204 112.2918 112.5201 112.7231 112.9116 113.0834 113.3393 113.4164 113.5842 113.6882 113.7272 113.8856 114.0908 114.2547 114.4579 114.7570 114.9766 115.2532 115.6976 115.7199 115.8128 115.9442 116.2074 116.4073 116.5408 116.6825 116.8624 117.0803 117.4753 117.5654 117.7618 117.8779 118.0825 118.3182 118.4486 118.6394 118.8840 118.9045 119.1959 119.3779 119.7933 119.9471 120.0017 120.1493 120.3579 120.6485 120.7182 120.7853 121.3573 121.4957 121.8679 122.1079 122.4940 122.8277 123.2564 123.3580 123.6804 123.9931 124.0443 124.3679 124.5339 124.7883 125.1043 125.2572 125.6486 125.7120 126.0230 126.0910 126.5119 126.5879 126.8829 127.2313 127.5015 127.7040 127.9081 128.2487 128.6708 128.9195 129.0894 129.2160 129.3845 129.7564 130.0131 130.1881 130.3389 130.4689 130.7239 131.1634 131.3047 131.3803 131.7450 131.9703 132.6092 132.6849 132.7996 133.0811 133.2529 133.7439 133.9992 134.0800 134.2157 134.6420 134.7335 135.4044 135.5867 135.7814 135.9582 136.2857 136.5824 136.8014 137.0760 137.0919 137.4506 137.7205 138.1533 138.3596 138.5479 138.8682 139.0323 139.1527 139.2993 139.6528 139.7244 140.0941 140.5188 140.7407 140.9923 141.0802 141.1265 141.4526 141.4902 141.5424 141.6093 141.9146 141.9797 142.0655 142.3164 142.4692 142.5773 142.6289 142.8776 142.9421 143.0658 143.2700 143.3351 143.4458 143.6092 143.7789 143.8230 144.1229 144.2848 144.6616 144.7703 145.0662 145.4760 145.5808 145.8724 145.9013 146.0895 146.2838 146.4781 146.5238 146.7652 146.8741 147.0898 147.1790 147.1975 147.4547 147.6036 148.0334 148.3296 148.5971 148.6935 148.7710 148.8724 149.1916 149.3128 149.7559 149.8637 149.9394 150.1893 150.3361 150.3884 150.9450 151.1858 151.4976 151.8808 152.0775 152.2914 152.4185 152.5206 152.8516 153.0830 153.3285 153.6870 153.8447 154.0764 154.2161 154.7344 154.7949 155.0325 155.1768 155.3220 155.4869 155.6067 155.7638 155.9275 156.1862 156.3451 156.4795 156.7946 157.1116 157.5530 157.9632 158.1978 158.4996 159.5071 159.8130 160.3713 161.0132 162.0396 162.1740 163.1099 163.7372 164.0123 164.0807 164.1922 164.5231 164.7518 165.5102 166.0783 166.2500 166.8243 167.2432 167.3749 168.2383 168.6280 168.8987 168.9785 170.0765 170.3737 171.7241 172.1142 172.8758 174.4590 175.2117 175.5224 175.8891 176.5418 176.9213 177.2869 177.7020 178.5467 178.8575 179.4549 179.6671 180.3802 180.5346 181.6384 183.7462 184.5839 184.9283 185.5083 186.1679 186.4930 186.6298 186.8165 186.9636 187.4925 187.9281 188.3578 188.4253 188.7867 189.9161 189.9735 190.7101 191.0681 191.2189 191.8066 192.1354 192.4212 192.5555 194.0823 194.8436 195.3006 196.5545 197.6292 200.5963 200.9157 201.0572 201.2250 203.2653 204.7258 204.8843 205.3117 206.5399 207.9817 214.5310 217.1444 260.3210 264.7713 277.1510 615.8158 621.1051 632.4251 634.1864 634.9583 635.9154 638.2067 640.5455 640.8802 641.2431 644.3367 644.6777 644.9682 645.6545 647.0506 655.7072 885.3309 887.1856 892.8379 896.2374 906.1028 1192.6021 1199.0733 1201.9198 1205.7614 1207.2785 1207.8606 1215.5044 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S 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 H H H H H 0.872019 -0.295523 -0.433562 -0.476831 -0.335973 -0.348434 -0.238344 -0.237947 -0.207017 -0.157683 -0.343394 -0.436914 -0.349017 -0.182490 0.360001 -0.029238 -0.227915 -0.043614 -0.160744 -0.120172 0.012655 0.315961 0.368001 -0.126441 0.379237 0.403713 -0.095824 -0.123041 0.142270 0.110441 0.202090 0.106523 0.106711 0.131600 0.131234 0.075088 0.094284 0.174174 0.085072 0.111813 0.120747 0.076741 0.114498 0.128230 0.113014 0.123085 0.110916 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 S 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 H H H H H 15.1280 8.2955 8.4336 8.4768 8.3360 8.3484 8.2383 8.2379 7.2070 7.1577 7.3434 7.4369 7.3490 6.1825 5.6400 6.0292 6.2279 6.0436 6.1607 6.1202 5.9873 5.6840 5.6320 6.1264 5.6208 5.5963 6.0958 6.1230 0.8577 0.8896 0.7979 0.8935 0.8933 0.8684 0.8688 0.9249 0.9057 0.8258 0.9149 0.8882 0.8793 0.9233 0.8855 0.8718 0.8870 0.8769 0.8891 16.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 0.8720 -0.2955 -0.4336 -0.4768 -0.3360 -0.3484 -0.2383 -0.2379 -0.2070 -0.1577 -0.3434 -0.4369 -0.3490 -0.1825 0.3600 -0.0292 -0.2279 -0.0436 -0.1607 -0.1202 0.0127 0.3160 0.3680 -0.1264 0.3792 0.4037 -0.0958 -0.1230 0.1423 0.1104 0.2021 0.1065 0.1067 0.1316 0.1312 0.0751 0.0943 0.1742 0.0851 0.1118 0.1207 0.0767 0.1145 0.1282 0.1130 0.1231 0.1109 5.8259 2.0558 2.0727 2.0041 1.9498 2.1661 2.1699 2.1610 3.0805 3.1768 2.9818 2.9317 2.9516 3.9406 3.7650 3.9654 3.9679 3.8285 3.9877 4.0047 3.9583 4.4327 4.2104 3.8710 4.3017 4.2742 3.8686 3.8678 1.0207 1.0195 1.0691 0.9998 1.0092 1.0006 0.9979 1.0010 1.0043 1.0318 0.9992 0.9942 0.9894 1.0030 0.9970 0.9992 0.9980 0.9932 0.9980 5.8259 2.0558 2.0727 2.0041 1.9498 2.1661 2.1699 2.1610 3.0805 3.1768 2.9818 2.9317 2.9516 3.9406 3.7650 3.9654 3.9679 3.8285 3.9877 4.0047 3.9583 4.4327 4.2104 3.8710 4.3017 4.2742 3.8686 3.8678 1.0207 1.0195 1.0691 0.9998 1.0092 1.0006 0.9979 1.0010 1.0043 1.0318 0.9992 0.9942 0.9894 1.0030 0.9970 0.9992 0.9980 0.9932 0.9980 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.9222 1.8399 0.9648 0.9417 1.0860 0.8886 0.9970 0.9246 2.0621 1.2800 0.8870 1.2628 0.8924 1.1613 0.8980 1.0692 1.1704 0.9451 1.4847 1.4546 1.3691 1.3630 1.5008 1.3767 1.3004 1.4431 1.3449 1.4363 0.9328 1.4503 0.9720 0.9316 0.9835 1.0003 1.4494 0.9772 0.9648 1.0113 0.9834 0.9839 0.9864 0.9667 0.9726 0.9896 0.9846 0.9778 0.9836 0.9780 0 2 0 3 0 8 0 13 1 14 1 17 4 20 4 23 5 21 6 24 6 26 7 25 7 27 8 21 8 30 9 21 9 22 9 37 10 22 10 25 11 22 11 24 12 24 12 25 13 14 13 15 14 16 15 18 15 28 16 19 16 29 17 20 17 31 17 32 18 19 18 33 19 34 20 35 20 36 23 38 23 39 23 40 26 41 26 42 26 43 27 44 27 45 27 46 -0.028033827 -1781.746345861158 3.28204 -2.29783 0.98420 22.30953 -20.24835 2.06118 -3.15133 4.00909 0.85776 2.43985 6.20160