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 N N 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 3 3 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 5 396.2507999999998 AuxInfo=1/0/N:23,18,27,28,21,26,17,16,24,25,15,19,22,20,11,13,14,12,10,9,5,6,2,3,7,8,4,1/E:(3,4)(9,10)(16,17)(23,24)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,21.1,22.1,23.1,24.1/rA:46SO1O1OO1O1OONNN2NN2N2C3C3C3CC3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s9;;;;s1s9;s15;s11s16;s9;s4s5s16;s6s10s12;s4;s12s13s14;s21;s7s13;s8s14;s24s25;s7;s8;s17;s10;s18;s18;s18;s21;s21;s23;s23;s23;s26;s27;s27;s27;s28;s28;s28;s12;/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 216 Dim 1131 ENuc 3082.8806061887 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 2.437e-05 Time for diagonalization 0.183 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.153 sec Total time needed 0.339 sec 16 8 8 8 8 8 8 8 7 7 7 7 7 7 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 1 396.2507999999998 AuxInfo=1/0/N:23,18,27,28,21,26,17,16,24,25,15,19,22,20,11,13,14,12,10,9,5,6,2,3,7,8,4,1/E:(3,4)(9,10)(16,17)(23,24)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,21.1,22.1,23.1,24.1/rA:46SO1O1OO1O1OONNN2NN2N2C3C3C3CC3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s9;;;;s1s9;s15;s11s16;s9;s4s5s16;s6s10s12;s4;s12s13s14;s21;s7s13;s8s14;s24s25;s7;s8;s17;s10;s18;s18;s18;s21;s21;s23;s23;s23;s26;s27;s27;s27;s28;s28;s28;s12;/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 8 396.2507999999998 AuxInfo=1/0/N:23,18,27,28,21,26,17,16,24,25,15,19,22,20,11,13,14,12,10,9,5,6,2,3,7,8,4,1/E:(3,4)(9,10)(16,17)(23,24)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,21.1,22.1,23.1,24.1/rA:46SO1O1OO1O1OONNN2NN2N2C3C3C3CC3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s9;;;;s1s9;s15;s11s16;s9;s4s5s16;s6s10s12;s4;s12s13s14;s21;s7s13;s8s14;s24s25;s7;s8;s17;s10;s18;s18;s18;s21;s21;s23;s23;s23;s26;s27;s27;s27;s28;s28;s28;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1797.78135132 3082.88060619 -4880.66195751 -8594.29094402 3713.62898651 -3589.20804684 1791.42669551 2.00354726 107.999842975656 107.999842975656 215.999685951313 -147.483066233050 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 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 -2426.5340 -524.9493 -524.9025 -524.8502 -523.4833 -523.4466 -523.1614 -522.9709 -395.4433 -394.0222 -393.7352 -393.4112 -392.8286 -392.6902 -284.0083 -283.5873 -283.4031 -283.0555 -283.0134 -281.7996 -281.4421 -281.3234 -281.1269 -280.6368 -280.6122 -280.4162 -279.8925 -279.6269 -224.1154 -168.4848 -168.4253 -168.3755 -34.0948 -33.7819 -33.5320 -33.3758 -32.8206 -32.6978 -31.2441 -31.1905 -30.8701 -29.1339 -28.5233 -27.8580 -26.7032 -25.8616 -25.2248 -24.5818 -23.6524 -23.0069 -22.6870 -22.3621 -21.7995 -21.5178 -20.7271 -20.3716 -20.0082 -19.0097 -18.8937 -18.7218 -18.4006 -18.0652 -17.6084 -17.2094 -16.9834 -16.8638 -16.6835 -16.5188 -16.4232 -16.2885 -16.1198 -15.9834 -15.8702 -15.8420 -15.3790 -15.2668 -15.0616 -15.0081 -14.8774 -14.8417 -14.6686 -14.2679 -14.1663 -13.7845 -13.6086 -13.3945 -13.0456 -13.0039 -12.9453 -12.8660 -12.6934 -12.5466 -12.2295 -12.1008 -12.0621 -11.7906 -11.5471 -11.3107 -11.0947 -10.9478 -10.7630 -10.6996 -10.4706 -10.4398 -10.3944 -9.9357 -9.8249 -9.0175 0.5394 1.0992 1.5293 2.1635 2.8937 3.0761 3.2543 3.7289 3.7945 3.8681 3.9637 4.0182 4.2748 4.3685 4.4148 4.4933 4.5181 4.5786 4.7645 4.9111 5.0216 5.1038 5.2122 5.2334 5.3400 5.3816 5.4334 5.6208 5.6364 5.7007 5.7525 5.9918 6.1318 6.3900 6.4894 6.5842 6.7066 6.8886 6.9511 7.1953 7.3029 7.4006 7.5025 7.6665 7.7770 7.8119 8.0987 8.2157 8.3254 8.3482 8.4373 8.4666 8.6666 8.8083 8.8637 9.0415 9.1830 9.2415 9.4912 9.6231 9.6699 9.8183 9.8849 9.9943 10.2032 10.2733 10.3689 10.4749 10.6791 10.6950 10.9369 11.0822 11.2238 11.3512 11.4325 11.6513 11.7318 11.8202 11.8566 12.0709 12.1455 12.2299 12.3933 12.4950 12.6775 12.6940 12.7782 12.8225 12.9044 13.0760 13.1725 13.2291 13.2660 13.3679 13.3983 13.4712 13.5730 13.6299 13.7986 13.8589 13.9480 13.9794 14.1146 14.1885 14.3514 14.3968 14.4855 14.6011 14.6488 14.7344 14.8861 15.0493 15.0918 15.1923 15.3095 15.4063 15.4785 15.5504 15.8840 15.9766 16.0341 16.1040 16.1943 16.2353 16.4941 16.5535 16.5912 16.6762 16.8829 16.9969 17.2486 17.3726 17.5562 17.7054 17.9796 18.0160 18.0579 18.1720 18.2679 18.4963 18.6296 18.7265 18.8441 18.8800 18.9944 19.0637 19.2612 19.3718 19.4604 19.7189 19.7444 19.8156 19.9074 20.0361 20.1396 20.3618 20.4762 20.6783 20.8831 20.9472 21.1052 21.2300 21.3697 21.4789 21.5950 21.6116 21.7592 21.9013 22.1776 22.2667 22.3310 22.5043 22.5817 22.7788 22.9452 23.0428 23.1314 23.2968 23.4823 23.5718 23.6516 23.8139 24.0043 24.1437 24.3670 24.5089 24.6789 24.8063 24.8509 25.0497 25.2751 25.3146 25.4155 25.6046 25.7495 25.9571 26.1303 26.2656 26.4152 26.6051 26.7499 26.9987 27.1103 27.1934 27.3107 27.4569 27.5776 27.6953 27.7245 27.8439 28.0504 28.1973 28.3112 28.3890 28.4161 28.7440 28.9556 29.1187 29.1626 29.2921 29.3627 29.5466 29.6807 29.8256 29.9459 29.9646 30.1511 30.2244 30.4743 30.5835 30.7635 31.0056 31.1780 31.3294 31.6354 31.6449 31.7915 31.8597 32.0846 32.2342 32.3267 32.4527 32.7397 32.9145 32.9822 33.2253 33.3127 33.3789 33.5350 33.6540 33.9273 33.9613 34.0748 34.5063 34.6016 34.6949 34.7860 34.9825 35.0771 35.3887 35.4880 35.6330 35.7086 36.0538 36.2547 36.5373 36.6653 36.8762 37.0372 37.2753 37.3913 37.7203 37.8768 38.0658 38.1450 38.2294 38.3088 38.4202 38.6691 38.7786 39.0983 39.1969 39.4698 39.7506 39.8930 39.9893 40.0799 40.2324 40.3498 40.4925 40.6752 40.7954 40.9499 41.0868 41.1253 41.2441 41.3571 41.5667 41.6068 41.7396 41.7915 41.8633 42.1633 42.2590 42.3585 42.5061 42.5658 42.7338 42.8467 42.9825 43.1472 43.2757 43.4267 43.6739 43.7346 43.8578 43.9662 44.1562 44.1715 44.2773 44.4377 44.5092 44.6655 44.7223 44.9511 45.0358 45.3202 45.4608 45.7367 45.7905 45.8638 46.1055 46.2144 46.2586 46.4504 46.6764 46.7862 47.0749 47.1406 47.6235 47.6503 47.6899 48.0068 48.0643 48.3142 48.4486 48.6359 48.6509 48.9667 49.0816 49.2744 49.6736 49.8301 50.4595 50.6910 50.7527 50.8578 51.1455 51.4633 51.6004 51.8217 51.9679 52.2308 52.5884 52.7080 52.8619 53.1199 53.1595 53.2627 53.3885 53.6031 53.6899 53.8975 54.0666 54.2745 54.5886 54.8127 55.0903 55.2384 55.4755 55.7324 56.2072 56.3600 56.6022 56.7247 56.8861 57.0873 57.1330 57.4883 57.5837 57.8079 57.9562 58.3086 58.3662 58.7292 58.8846 59.0708 59.4034 59.5454 59.8844 60.0464 60.1364 60.3205 60.6207 60.7194 61.1890 61.4524 61.5144 61.6740 62.0228 62.2250 62.7615 62.9724 63.1471 63.4570 63.6029 63.8704 64.1082 64.2976 64.5981 64.7751 64.9684 65.1409 65.3874 65.9285 66.0615 66.2424 66.3098 66.6154 66.7092 67.1988 67.4504 67.5412 67.7745 67.8018 68.2896 68.3175 68.4755 68.8180 68.9950 69.1729 69.3442 69.5699 69.7960 69.9718 70.1823 70.2548 70.3873 70.5289 71.0274 71.2828 71.7743 71.9519 72.1004 72.1427 72.2598 72.4738 72.5004 72.6730 72.7117 73.1365 73.4859 73.5347 73.7179 74.0707 74.4639 74.7370 74.9378 75.3262 75.5925 75.9587 76.1117 76.2140 76.3569 76.5294 76.8295 76.9182 77.3530 77.6093 77.7894 78.0492 78.1505 78.3061 78.3743 78.5044 78.7888 78.8166 78.8867 78.9733 79.0221 79.1061 79.3653 79.6106 79.6802 79.9343 80.0360 80.1026 80.1526 80.4916 80.6785 80.7629 80.8345 81.0282 81.0747 81.2194 81.3715 81.7046 81.7233 81.9886 82.1088 82.2311 82.4087 82.5450 82.6889 82.8669 82.9554 83.0399 83.2433 83.2500 83.3627 83.4713 83.6213 83.7135 83.8243 83.9902 84.0405 84.2173 84.3038 84.4388 84.5696 84.6978 84.9756 85.0322 85.3577 85.4436 85.7442 85.8717 85.9940 86.1564 86.2349 86.3833 86.4478 86.7523 86.8119 86.9691 87.0154 87.0881 87.1456 87.2321 87.4231 87.5358 87.5807 87.8525 87.9603 88.0377 88.1952 88.2519 88.3697 88.5373 88.5985 88.9917 88.9943 89.2886 89.5926 89.8141 89.9472 90.1351 90.2705 90.4157 90.5628 90.6524 90.8394 91.1010 91.5050 91.8119 91.8936 92.1290 92.2008 92.2268 92.3201 92.4183 92.5113 92.6111 92.7404 92.7750 92.9254 93.1232 93.1894 93.4180 93.6171 93.7755 93.8506 94.0603 94.2807 94.3777 94.5018 94.7507 95.0107 95.0811 95.1792 95.2113 95.4205 95.5356 95.6300 95.7783 96.0516 96.2571 96.4548 96.6414 96.8499 96.9423 97.1975 97.2750 97.3835 97.4801 97.5841 97.6730 97.7638 97.8124 97.8996 98.4145 98.4682 98.6482 98.7713 98.9260 99.1056 99.2597 99.4425 99.6488 99.9097 100.1131 100.1589 100.5965 100.8293 101.0822 101.2810 101.4211 101.7129 102.0480 102.1648 102.2905 102.6473 102.6766 102.6817 103.1969 103.4001 103.5954 103.6625 103.6971 103.9627 104.1899 104.4424 104.4650 104.4972 104.8153 104.9496 105.3117 105.4692 105.6823 105.7960 106.0778 106.1808 106.3127 106.4825 106.5534 106.6286 106.7690 107.0164 107.3788 107.5077 107.7000 107.8406 108.1235 108.3162 108.4838 108.7551 108.9688 109.1808 109.2948 109.3412 109.6578 109.7934 109.9972 110.3088 110.4210 110.6937 110.7666 111.0826 111.3137 111.4241 111.5719 111.6847 111.9862 112.0108 112.1644 112.2471 112.5225 112.8028 112.8887 113.2896 113.4886 113.5493 113.7381 113.7856 113.8864 113.9505 114.2598 114.4001 114.5080 114.5994 114.7659 114.8454 114.8790 115.1076 115.2694 115.5586 115.8303 116.2019 116.3399 116.4598 116.7954 117.0209 117.3461 117.4669 117.7101 117.8962 117.9519 118.0712 118.3032 118.6714 118.7640 118.9064 119.1601 119.4275 119.7620 119.9362 120.5614 120.8591 120.9784 121.2170 121.6129 121.8571 122.1165 122.2778 122.4029 122.7352 122.8836 123.0363 123.3675 123.8696 124.1390 124.2928 124.7130 124.8065 125.5009 125.6748 126.0218 126.1726 126.2430 126.4854 126.6265 126.8188 127.2657 127.6342 127.9370 128.0838 128.3435 128.4471 128.6284 129.0784 129.2478 129.3418 129.6199 129.7917 130.0656 130.4750 130.6381 131.1870 131.3137 132.4247 132.5930 132.9437 133.1302 133.2772 133.5170 133.6517 133.9601 134.1019 134.1722 134.5384 134.8468 135.0544 135.3838 135.4576 135.5241 135.6002 136.4642 136.6246 136.9218 137.3578 137.6155 137.8573 138.1352 138.3530 138.4036 138.5415 138.6441 139.3976 139.6504 139.8552 139.9759 140.0262 140.2947 140.3743 140.5804 140.7247 140.9287 141.0033 141.2024 141.3120 141.5555 141.8811 142.0933 142.2514 142.2797 142.4110 142.5828 142.6756 142.8414 142.9448 143.0888 143.3551 143.3893 143.4712 143.6536 143.7397 143.8480 144.1043 144.2834 144.3172 144.5288 144.6354 144.7829 144.9466 145.2867 145.5072 145.7125 145.7964 146.0471 146.4585 146.5402 146.7954 146.8849 147.0517 147.2480 147.3188 147.5037 147.7352 147.8479 148.0206 148.0517 148.1625 148.3900 148.5145 148.6348 148.7929 148.9354 149.0667 149.2471 149.5254 149.8808 150.0645 150.2380 150.3061 150.9148 151.1333 151.8905 151.9697 152.1135 152.4910 152.5401 152.7215 152.7909 152.9692 153.2065 153.5090 153.6508 153.9759 154.0888 154.3695 154.5643 154.6228 154.8226 155.1099 155.2054 155.4247 155.8632 155.9402 156.0693 156.1439 156.3388 156.3822 156.8492 156.9423 157.7912 157.9314 158.2621 158.4480 159.2181 159.5772 159.9329 160.0685 160.6054 161.0744 161.3539 161.8542 162.4620 163.5305 163.8306 163.9961 164.6036 164.8381 165.5371 166.2374 166.4664 167.3233 168.1125 168.1496 168.2450 168.4460 168.6498 170.6613 171.3250 172.2288 172.4768 172.6575 173.3728 173.7363 173.9754 174.9864 175.7802 176.4889 176.7366 177.2004 177.6638 177.8111 178.5645 178.7245 179.6025 179.8133 180.3543 182.0212 182.4152 183.5045 184.8481 185.0713 185.3296 185.7501 186.2199 186.5665 186.8876 187.1044 187.3282 188.2503 188.3431 188.5219 188.7986 188.9193 190.5603 190.8709 191.3588 191.6186 192.1471 193.2226 193.2826 193.9135 195.7255 196.4138 196.8740 197.1402 197.5934 200.5764 200.9964 201.1982 201.4074 205.3319 205.6168 206.5562 206.7922 207.0211 214.2409 217.0064 260.3973 264.8654 277.5028 619.6619 630.0467 630.2734 635.1207 637.4358 639.0882 640.1074 641.5299 643.9142 644.8884 645.5979 646.3669 646.4560 647.7418 649.6082 880.9534 887.7883 892.8082 894.7535 899.6082 906.4898 1193.2412 1199.3989 1200.5371 1202.0427 1207.8771 1209.5532 1209.6547 -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 N N 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 0.854356 -0.437409 -0.437567 -0.272577 -0.422050 -0.393572 -0.262855 -0.264297 0.182787 -0.205880 -0.281176 -0.164286 -0.414136 -0.408529 -0.122377 -0.100647 -0.054932 -0.171512 0.492271 0.348667 0.030284 0.358356 -0.253205 0.402928 0.385854 -0.306513 -0.136005 -0.125130 0.140160 0.220290 0.122435 0.114430 0.137393 0.084562 0.098566 0.087960 0.083525 0.098075 0.128264 0.126196 0.107324 0.123355 0.123720 0.107377 0.108314 0.167205 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 N N 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 15.1456 8.4374 8.4376 8.2726 8.4221 8.3936 8.2629 8.2643 6.8172 7.2059 7.2812 7.1643 7.4141 7.4085 6.1224 6.1006 6.0549 6.1715 5.5077 5.6513 5.9697 5.6416 6.2532 5.5971 5.6141 6.3065 6.1360 6.1251 0.8598 0.7797 0.8776 0.8856 0.8626 0.9154 0.9014 0.9120 0.9165 0.9019 0.8717 0.8738 0.8927 0.8766 0.8763 0.8926 0.8917 0.8328 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 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 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 0.8544 -0.4374 -0.4376 -0.2726 -0.4221 -0.3936 -0.2629 -0.2643 0.1828 -0.2059 -0.2812 -0.1643 -0.4141 -0.4085 -0.1224 -0.1006 -0.0549 -0.1715 0.4923 0.3487 0.0303 0.3584 -0.2532 0.4029 0.3859 -0.3065 -0.1360 -0.1251 0.1402 0.2203 0.1224 0.1144 0.1374 0.0846 0.0986 0.0880 0.0835 0.0981 0.1283 0.1262 0.1073 0.1234 0.1237 0.1074 0.1083 0.1672 5.9132 2.0649 2.0666 2.1435 2.0662 2.1194 2.1619 2.1481 3.3510 3.0968 2.8973 3.1654 2.9718 2.9724 4.0778 3.6985 4.1003 3.8618 4.1119 4.3936 3.8692 4.2493 3.9172 4.0204 4.0556 3.9394 3.8608 3.8771 1.0142 1.0480 0.9950 1.0090 0.9983 1.0132 0.9953 1.0058 1.0090 1.0113 1.0223 0.9949 0.9959 0.9967 0.9940 0.9970 0.9969 1.0364 5.9132 2.0649 2.0666 2.1435 2.0662 2.1194 2.1619 2.1481 3.3510 3.0968 2.8973 3.1654 2.9718 2.9724 4.0778 3.6985 4.1003 3.8618 4.1119 4.3936 3.8692 4.2493 3.9172 4.0204 4.0556 3.9394 3.8608 3.8771 1.0142 1.0480 0.9950 1.0090 0.9983 1.0132 0.9953 1.0058 1.0090 1.0113 1.0223 0.9949 0.9959 0.9967 0.9940 0.9970 0.9969 1.0364 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.9234 1.9055 0.9942 0.9063 1.2218 0.8839 1.8707 1.9923 1.2179 0.8780 1.1992 0.8909 1.0727 1.3316 0.8906 1.1512 0.8849 0.1557 1.6244 1.1113 1.1150 0.9493 1.4475 1.3026 1.4978 1.3481 1.4044 1.3238 0.9896 0.9741 0.9709 0.9751 0.9689 0.9531 0.9938 0.9852 0.9872 0.9842 0.9908 1.3939 1.3846 0.9801 0.9861 0.9804 0.9701 0.9850 0.9780 0.9781 0 1 0 2 0 9 0 14 3 18 3 20 4 18 5 19 6 23 6 26 7 24 7 27 8 10 8 14 8 17 9 19 9 29 10 14 10 16 11 19 11 21 11 45 12 21 12 23 13 21 13 24 14 15 15 16 15 18 16 28 17 30 17 31 17 32 20 22 20 33 20 34 22 35 22 36 22 37 23 25 24 25 25 38 26 39 26 40 26 41 27 42 27 43 27 44 -0.025571005 -1797.806922329619 -5.57475 4.24035 -1.33440 14.14540 -13.07454 1.07086 -4.03058 3.01556 -1.01502 1.98938 5.05660