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 2937.4200438530 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 6.010e-06 Time for diagonalization 0.395 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.272 sec Total time needed 0.671 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1764.50615886 2937.42004385 -4701.92620272 -8257.98966443 3556.06346171 -3522.69901167 1758.19285280 2.00359079 107.000199385779 107.000199385779 214.000398771557 -145.281747829535 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 -2426.0603 -524.9855 -524.9641 -524.8467 -523.2241 -523.1675 -523.0877 -522.8202 -393.9587 -393.5738 -392.8696 -392.7007 -283.8925 -283.4233 -283.4223 -283.1001 -283.0438 -281.3221 -281.2874 -281.2492 -280.6808 -280.6657 -280.4769 -280.1501 -280.1131 -280.0480 -280.0422 -279.9212 -223.6808 -168.0595 -167.9646 -167.9429 -33.7831 -33.6791 -33.5715 -33.4254 -32.5578 -31.1840 -31.1483 -30.5414 -29.0476 -28.3881 -27.8502 -27.3120 -25.2596 -25.1689 -24.5970 -23.7050 -23.2858 -22.9957 -22.5518 -22.1335 -21.3614 -20.4852 -20.2903 -19.7336 -19.2458 -18.8440 -18.6831 -18.5463 -17.8358 -17.6229 -17.2889 -16.9308 -16.8532 -16.6368 -16.4366 -16.3762 -16.2065 -16.1712 -16.0435 -15.9666 -15.9006 -15.6479 -15.2175 -15.1081 -15.0019 -14.7565 -14.7043 -14.3562 -14.3211 -14.2988 -13.9285 -13.8281 -13.1947 -13.0448 -12.9907 -12.8657 -12.8213 -12.7097 -12.5550 -12.3853 -12.3042 -11.9626 -11.6268 -11.3112 -11.2349 -11.1014 -10.9257 -10.7156 -10.5922 -10.4268 -10.4164 -10.3633 -9.6390 -9.4499 -9.0305 0.4978 1.0662 1.3029 1.4965 2.9346 3.1059 3.1859 3.3867 3.5333 3.6497 3.8194 3.9466 4.0467 4.3513 4.4153 4.5096 4.5398 4.5858 4.6909 4.8955 4.9351 5.0556 5.0636 5.2548 5.3525 5.4336 5.4460 5.5748 5.6927 5.8198 6.0686 6.1587 6.2795 6.3320 6.7905 6.8467 6.9682 7.0401 7.1391 7.3766 7.4811 7.5965 7.6487 7.7403 7.8069 7.9124 8.1378 8.2575 8.2814 8.4485 8.4725 8.7139 8.7823 8.8132 8.9480 9.1609 9.2004 9.3458 9.4779 9.5410 9.6738 9.8225 9.9438 10.0802 10.2040 10.3197 10.3251 10.4653 10.5944 10.6722 10.8041 10.8236 10.9360 11.1296 11.2250 11.3945 11.4500 11.5807 11.7497 11.8464 11.9262 11.9873 12.1200 12.2406 12.3548 12.5035 12.5378 12.6122 12.6445 12.7658 12.8860 12.9108 13.0689 13.1375 13.2615 13.3576 13.3782 13.4813 13.5606 13.6564 13.7380 13.8382 13.9614 14.1392 14.2445 14.2782 14.3434 14.3912 14.4190 14.4753 14.6970 14.9130 14.9197 15.0467 15.1568 15.3027 15.4370 15.5811 15.6851 15.8170 15.9428 16.0784 16.0923 16.1869 16.2561 16.3994 16.4732 16.6776 16.7793 17.0487 17.1741 17.2148 17.4663 17.5464 17.7722 17.8208 18.0112 18.0885 18.2756 18.3100 18.4167 18.6459 18.6798 18.9415 18.9739 19.0753 19.1643 19.3548 19.4341 19.5305 19.5898 19.8253 20.0203 20.0219 20.0999 20.2171 20.4000 20.4568 20.5933 20.7337 20.7918 21.0397 21.1593 21.2588 21.2791 21.4113 21.5165 21.7021 21.8292 21.9256 22.0153 22.3370 22.3570 22.6193 22.7535 22.7766 23.0079 23.1162 23.1940 23.3232 23.4899 23.7248 23.7665 24.0827 24.1487 24.3350 24.4053 24.6199 24.7098 24.7623 24.9291 24.9362 25.1428 25.1939 25.5149 25.6194 25.7314 25.9505 26.1193 26.1587 26.4073 26.4574 26.5451 26.6056 26.7713 26.9911 27.0367 27.2831 27.4074 27.5070 27.6888 27.7885 27.8381 27.9669 28.0361 28.2377 28.4387 28.5826 28.6461 28.8582 28.9216 29.0171 29.2631 29.3298 29.5188 29.5701 29.6306 29.9315 30.1854 30.2434 30.3353 30.5091 30.6242 30.6737 31.0484 31.0654 31.1769 31.4193 31.5220 31.8415 32.1288 32.1407 32.2277 32.3559 32.4946 32.6878 32.8089 32.9956 33.1382 33.2438 33.2786 33.6133 33.6306 33.9505 34.0551 34.2172 34.2931 34.5641 34.6366 34.9235 34.9964 35.1563 35.4363 35.4626 35.6704 35.7567 36.0616 36.2136 36.4464 36.7212 36.7718 36.9750 37.1680 37.3417 37.6868 37.7661 37.8888 37.9355 38.1514 38.1825 38.2422 38.3013 38.5309 38.6584 39.0010 39.1744 39.2200 39.3412 39.6690 39.7961 39.8949 40.0101 40.1427 40.3357 40.4584 40.5352 40.7321 40.7983 40.8834 41.1090 41.2808 41.3459 41.5283 41.6242 41.7430 41.8449 41.9843 42.0513 42.1365 42.2468 42.4209 42.4881 42.6675 42.9443 43.0970 43.1594 43.2613 43.3284 43.5945 43.7131 43.7915 44.0016 44.3448 44.4576 44.5382 44.6722 44.8941 45.0862 45.1868 45.2842 45.3514 45.5124 45.7717 45.9192 46.0456 46.1931 46.2674 46.4473 46.6854 46.8582 47.0658 47.2331 47.3965 47.4847 47.6852 47.8354 47.9207 48.1122 48.2923 48.4272 48.6168 48.8033 48.8763 49.0266 49.2682 49.4474 49.5255 49.6672 50.0548 50.3915 50.7117 50.8366 50.9348 51.1573 51.6179 51.8706 52.0461 52.2292 52.4355 52.5022 52.7205 52.7784 53.0388 53.0517 53.3274 53.5284 53.6627 53.8675 54.2352 54.3751 54.4803 54.6859 54.9743 55.0824 55.3378 55.6834 56.0847 56.3099 56.7223 56.8838 57.0072 57.1247 57.2046 57.2919 57.4200 57.7562 57.8683 58.1436 58.1903 58.3090 58.5784 58.6915 58.9945 59.6608 59.7058 59.7699 59.9183 60.2950 60.5356 60.7713 60.8189 61.2716 61.4695 61.6064 61.8392 61.9977 62.2719 62.5469 63.0130 63.3358 63.3860 63.6011 63.8025 64.0780 64.3480 64.4602 64.8441 65.0633 65.1842 65.3991 65.6208 65.9000 66.1552 66.5423 66.7549 66.8531 67.1205 67.3545 67.4795 67.6332 67.7977 67.8853 67.9641 68.2500 68.4088 68.9537 69.0225 69.2776 69.3554 69.5779 69.7595 69.8871 70.3365 70.6346 71.0388 71.2472 71.6254 71.7632 71.9912 72.1072 72.2007 72.3838 72.5649 72.9352 73.2904 73.5121 73.8110 73.9279 74.2164 74.4640 75.3491 75.5513 75.6823 75.7795 76.0242 76.1714 76.2684 76.4508 76.6418 76.8546 77.0214 77.3113 77.4996 77.7318 77.8142 78.0208 78.1559 78.1979 78.3615 78.4628 78.5376 78.6239 78.6672 78.8049 79.0661 79.1617 79.4279 79.5916 79.6338 79.9458 79.9750 80.0540 80.1076 80.2453 80.3826 80.6750 80.8149 80.8822 81.0116 81.1366 81.3028 81.6016 81.7064 81.8204 81.9640 82.1703 82.3363 82.4202 82.5902 82.7004 82.8686 83.0408 83.1418 83.3710 83.4280 83.6263 83.7433 83.8809 84.0039 84.0520 84.0689 84.2505 84.2841 84.4771 84.6250 84.7360 84.8596 85.1880 85.3465 85.4826 85.5166 85.6570 85.8800 85.9551 86.0115 86.0794 86.2565 86.4768 86.6770 86.8386 86.8902 87.0048 87.0734 87.2714 87.3350 87.4617 87.5519 87.6214 87.8944 87.9723 88.0246 88.1619 88.3056 88.3266 88.5385 88.7218 88.8704 89.2458 89.3543 89.4444 89.5372 89.7833 89.9113 90.1118 90.1739 90.5911 90.7011 90.8530 90.9849 91.1581 91.5528 91.8712 91.9905 92.0518 92.1331 92.1943 92.2503 92.3730 92.4365 92.5024 92.5683 92.6281 92.7406 92.8605 92.9643 93.3527 93.6945 93.8126 93.9061 94.0248 94.2119 94.3079 94.3414 94.5321 94.6275 94.8376 95.0267 95.2285 95.3267 95.3951 95.5225 95.6520 95.8682 96.0168 96.2542 96.3184 96.4889 96.5666 96.6687 96.9099 96.9638 97.0477 97.1757 97.4603 97.5248 97.5832 97.7804 97.8591 97.9990 98.2557 98.4186 98.6008 98.7225 98.9620 98.9754 99.2211 99.4128 99.5398 99.7293 100.1555 100.3131 100.5194 100.9049 100.9680 101.0189 101.1422 101.5919 101.8604 101.9813 102.2265 102.4706 102.6630 102.7066 102.8490 103.2115 103.2646 103.4682 103.6322 103.9042 103.9156 104.1217 104.2690 104.3448 104.5927 104.7594 105.1117 105.2933 105.4544 105.6125 105.7932 105.8727 106.0835 106.1434 106.2764 106.3487 106.5772 106.7490 106.8568 107.1167 107.1727 107.2573 107.3263 107.5875 107.7518 107.8118 108.0387 108.2960 108.4234 108.6388 108.9006 109.3850 109.4973 109.7913 109.8415 110.0610 110.3534 110.6205 110.7628 110.9454 111.1338 111.3393 111.4542 111.6477 111.8495 111.9110 111.9992 112.2291 112.4028 112.7311 112.9014 113.3917 113.6276 113.7773 113.8431 113.9253 113.9687 114.0343 114.3352 114.4936 114.6367 114.8303 115.0378 115.3490 115.5483 115.6553 115.7489 116.0242 116.2317 116.5545 116.8225 117.1202 117.2743 117.3615 117.5489 117.7144 117.8769 117.9525 117.9765 118.1041 118.1987 118.6039 118.8551 118.9414 119.0583 119.1244 119.2875 119.6228 119.7280 119.7703 120.2784 120.4041 120.7430 121.0911 121.3488 121.7572 122.1238 122.4419 122.6727 122.9096 123.2160 123.3877 124.1202 124.3025 124.4641 124.5020 124.8747 124.9294 125.3439 125.5861 125.8725 126.0511 126.1967 126.3956 126.7114 126.8468 127.0870 127.5283 127.6557 128.1357 128.3353 128.5477 128.6362 129.1480 129.2046 129.4214 129.6394 129.8310 129.9709 130.4443 130.5860 130.6247 130.9656 131.3724 131.5501 132.3536 132.5413 132.8420 133.0343 133.0920 133.4392 133.6014 133.7018 134.3383 134.6686 135.1704 135.3955 135.5110 135.5485 135.9583 135.9804 136.6491 137.0562 137.1943 137.6158 137.8392 137.9944 138.3605 138.5407 138.6685 139.1387 139.3190 139.6466 139.7831 140.1129 140.3094 140.5417 140.5580 140.9806 141.0573 141.1188 141.2207 141.2947 141.7858 141.8954 141.9439 142.2150 142.7169 142.8332 142.8957 142.9833 143.1579 143.1821 143.2308 143.3745 143.4345 143.6327 143.6956 143.9229 144.1526 144.4118 144.5423 144.5592 144.8093 145.0333 145.3067 145.7653 145.8377 145.9864 146.1878 146.5130 146.6322 146.7177 146.9229 146.9904 147.3132 147.3413 147.3775 147.5932 147.8241 148.0575 148.4514 148.5063 148.6199 148.8493 148.9237 149.4538 149.6069 149.7940 150.0617 150.4054 150.5015 150.6659 151.3682 152.0041 152.2332 152.4455 152.7426 152.8160 152.9574 153.1206 153.3190 153.6050 153.6901 153.9707 154.2221 154.4096 154.6969 154.7907 154.8115 155.2148 155.2887 155.4083 155.7445 155.9421 156.0556 156.3684 156.6561 157.3339 157.5323 157.8755 158.3249 158.4231 159.8860 160.5906 161.1702 161.2773 161.6114 162.0748 162.3966 163.5185 163.6017 163.8166 164.0339 164.7938 165.6091 165.7930 166.4623 167.2944 167.5664 167.8990 168.0923 168.2602 168.4047 169.4756 170.7644 171.4528 171.5929 172.5017 173.7270 174.1248 174.7164 175.1660 175.9222 176.4647 176.6752 177.0976 177.3732 178.0071 178.7487 178.9582 179.9096 180.4085 181.6512 182.3945 182.9696 183.5672 184.8311 185.0286 185.4956 186.1948 186.3674 186.5600 186.7545 187.1264 187.3422 188.2119 188.4716 188.5898 188.9225 189.1950 190.5901 190.8451 191.3308 192.1167 192.1721 192.3386 193.1499 193.2093 195.6410 195.8350 196.3495 197.2596 199.1247 200.9977 201.1630 201.4486 204.0556 204.5687 205.5710 205.8167 206.9452 213.3378 216.8489 259.8298 264.3551 276.7840 614.6263 618.8027 630.0221 632.4232 635.1054 635.2838 635.7084 636.1641 639.2616 641.4407 642.7596 643.8315 645.4706 646.0573 646.4229 647.6838 659.0631 887.7618 893.3241 894.7766 906.2595 1193.6450 1198.8907 1199.7032 1201.5061 1207.2433 1207.7997 1209.6242 -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 0.850516 -0.419271 -0.486549 -0.260936 -0.398364 -0.375828 -0.263433 -0.263482 -0.230413 -0.171649 -0.427277 -0.406381 -0.233319 -0.071003 0.016490 -0.069832 -0.146623 -0.113878 -0.123304 0.457634 0.339753 0.360568 0.399397 0.386773 -0.303644 -0.125767 -0.126704 -0.125216 0.162398 0.155726 0.116193 0.197561 0.125565 0.132461 0.129368 0.167580 0.128984 0.119612 0.111882 0.098545 0.123131 0.114921 0.106800 0.124049 0.107777 0.109190 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 15.1495 8.4193 8.4865 8.2609 8.3984 8.3758 8.2634 8.2635 7.2304 7.1716 7.4273 7.4064 6.2333 6.0710 5.9835 6.0698 6.1466 6.1139 6.1233 5.5424 5.6602 5.6394 5.6006 5.6132 6.3036 6.1258 6.1267 6.1252 0.8376 0.8443 0.8838 0.8024 0.8744 0.8675 0.8706 0.8324 0.8710 0.8804 0.8881 0.9015 0.8769 0.8851 0.8932 0.8760 0.8922 0.8908 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 0.8505 -0.4193 -0.4865 -0.2609 -0.3984 -0.3758 -0.2634 -0.2635 -0.2304 -0.1716 -0.4273 -0.4064 -0.2333 -0.0710 0.0165 -0.0698 -0.1466 -0.1139 -0.1233 0.4576 0.3398 0.3606 0.3994 0.3868 -0.3036 -0.1258 -0.1267 -0.1252 0.1624 0.1557 0.1162 0.1976 0.1256 0.1325 0.1294 0.1676 0.1290 0.1196 0.1119 0.0985 0.1231 0.1149 0.1068 0.1240 0.1078 0.1092 5.7533 2.0746 1.9984 2.1218 2.0927 2.1358 2.1629 2.1502 3.0579 3.1650 2.9747 2.9728 3.8326 3.8564 3.7600 3.9690 4.0168 3.9716 3.9720 4.0774 4.4157 4.2500 4.0208 4.0578 3.9400 3.9081 3.8666 3.8757 1.0296 1.0146 1.0117 1.0784 1.0263 0.9988 1.0006 1.0359 1.0220 0.9963 0.9949 0.9924 0.9956 0.9942 1.0027 0.9939 0.9971 0.9968 5.7533 2.0746 1.9984 2.1218 2.0927 2.1358 2.1629 2.1502 3.0579 3.1650 2.9747 2.9728 3.8326 3.8564 3.7600 3.9690 4.0168 3.9716 3.9720 4.0774 4.4157 4.2500 4.0208 4.0578 3.9400 3.9081 3.8666 3.8757 1.0296 1.0146 1.0117 1.0784 1.0263 0.9988 1.0006 1.0359 1.0220 0.9963 0.9949 0.9924 0.9956 0.9942 1.0027 0.9939 0.9971 0.9968 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.9367 1.8320 0.9581 0.8708 1.2032 0.9008 1.9200 2.0296 1.2093 0.8874 1.2012 0.8900 1.1525 0.8880 1.0935 1.1307 0.9498 1.4348 1.3068 0.1065 1.4958 1.3510 0.9267 0.9635 0.9691 1.3749 1.4329 1.4232 0.9246 1.4366 0.9669 1.4547 0.9481 1.4345 0.9698 0.9727 1.4020 1.3800 0.9784 0.9848 0.9841 0.9803 0.9843 0.9758 0.9786 0.9849 0.9779 0.9780 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 10 31 11 21 11 23 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 -0.024886540 -1764.531045405165 -2.58396 1.54918 -1.03478 9.14004 -7.96042 1.17963 -3.13151 2.71356 -0.41794 1.62387 4.12755