Orca 4.2.1 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 47 O O N N N C C C C 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 H H H H H 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/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 1478 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 180 Dim 1097 ENuc 2134.5924667713 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 6.403e-06 Time for diagonalization 0.590 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.505 sec Total time needed 1.101 sec 8 8 7 7 7 6 6 6 6 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 1 1 1 1 1 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/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 8 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1090.75847399 2134.59246677 -3225.35094076 -5721.14509828 2495.79415752 -2176.77045866 1086.01198468 2.00437057 89.999878614111 89.999878614111 179.999757228222 -106.809026595223 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.9382 -523.6771 -395.1132 -393.4114 -392.4205 -282.9065 -281.7628 -281.7200 -281.5989 -281.0935 -280.2680 -280.1116 -280.0738 -280.0129 -279.9960 -279.9379 -279.9317 -279.8064 -279.8043 -279.7828 -279.7802 -279.7617 -279.3153 -279.2416 -279.1953 -33.7080 -32.9154 -31.5809 -28.2633 -27.2346 -26.7128 -26.4015 -25.7242 -24.7092 -23.9956 -23.7261 -23.5844 -22.6994 -21.9408 -21.8066 -21.4699 -20.7115 -20.2919 -20.1767 -19.5328 -19.3283 -18.9396 -18.5541 -17.7990 -17.7327 -17.4514 -17.3526 -16.4731 -16.1874 -16.0341 -15.8578 -15.5147 -15.1778 -15.0164 -14.9161 -14.8241 -14.5159 -14.5141 -14.4326 -14.2982 -14.2203 -13.8768 -13.4572 -13.2588 -13.1958 -13.0738 -12.9882 -12.8362 -12.4984 -12.3445 -12.2034 -11.9817 -11.9105 -11.7805 -11.6519 -11.5460 -11.3848 -11.0028 -10.5395 -10.4349 -10.0252 -9.8074 -9.6225 -9.4083 -8.3376 0.9948 1.3898 1.6317 1.8328 2.5633 2.8830 3.1494 3.4183 3.5455 3.6156 3.8032 3.9715 4.1961 4.4088 4.4446 4.5483 4.6849 4.7971 4.9349 5.0104 5.1707 5.2631 5.3483 5.5358 5.5707 5.6879 5.7436 5.7872 5.8915 6.0173 6.1579 6.2832 6.4369 6.5052 6.5503 6.6390 6.7377 6.9101 7.0388 7.1657 7.3978 7.4875 7.5928 7.7979 7.8715 7.9236 7.9734 8.0350 8.1686 8.3135 8.4205 8.5259 8.6546 8.7617 8.9377 8.9888 9.0683 9.1999 9.2419 9.4582 9.5828 9.7593 9.7801 9.9018 9.9715 10.0967 10.3672 10.4690 10.5848 10.6624 10.8095 10.8762 11.0095 11.1492 11.1949 11.3636 11.4175 11.4869 11.5821 11.7533 11.8329 11.9038 11.9383 12.1246 12.2306 12.2739 12.3935 12.4940 12.5076 12.6276 12.7272 12.9148 12.9812 13.1135 13.3284 13.3725 13.4658 13.6338 13.6675 13.7109 13.7376 13.7773 14.0356 14.1537 14.1909 14.3185 14.3521 14.3901 14.5110 14.5840 14.6567 14.6925 14.8903 15.0052 15.0228 15.1944 15.2439 15.3478 15.3993 15.5041 15.6794 15.7822 15.8400 15.9507 16.0500 16.2411 16.3329 16.3904 16.4648 16.5085 16.6770 16.8795 17.0339 17.1458 17.2539 17.3432 17.6027 17.6695 17.8669 17.9729 18.1555 18.3495 18.5258 18.6063 18.7269 18.8654 18.8911 19.1464 19.2308 19.3475 19.4881 19.6102 19.7448 20.1116 20.1974 20.3194 20.5359 20.5905 20.6893 20.7850 20.8505 21.0304 21.2036 21.4041 21.4690 21.4962 21.6063 21.6542 21.8860 22.0414 22.1869 22.2940 22.3069 22.5180 22.5945 22.7439 22.9277 23.0631 23.1788 23.3001 23.5295 23.8078 24.0309 24.1279 24.2952 24.3930 24.4291 24.5325 24.7571 24.9064 25.0597 25.1250 25.2605 25.3931 25.4743 25.6056 25.9988 26.0939 26.4106 26.4701 26.4828 26.5717 26.7553 27.0634 27.1874 27.2625 27.5027 27.5895 27.7303 28.0486 28.2096 28.3445 28.4373 28.6486 28.6830 28.7834 28.8405 28.9264 29.0940 29.2244 29.3804 29.4039 29.5068 29.5913 29.8073 29.8956 30.1431 30.1538 30.4460 30.5082 30.5746 30.8167 31.0108 31.2653 31.4175 31.5363 31.6754 31.7761 31.8963 31.9999 32.3342 32.3924 32.5163 32.6895 32.9686 33.1404 33.2024 33.4752 33.5847 33.8772 33.9223 34.0783 34.2377 34.3627 34.6399 34.7048 34.8822 34.9143 35.1903 35.3359 35.4874 35.5440 35.5742 35.7519 35.8760 35.9311 36.0942 36.2830 36.4892 36.6042 36.6555 36.7981 37.0635 37.1040 37.3771 37.4793 37.6687 37.7670 38.0967 38.1679 38.2718 38.4051 38.4374 38.4976 38.6575 38.7100 38.8957 38.9248 39.1748 39.3424 39.4146 39.5156 39.5631 39.8422 39.9244 40.1446 40.3659 40.3905 40.5258 40.7927 40.9078 41.0619 41.1807 41.3997 41.4825 41.6612 41.8141 41.8688 42.0418 42.1525 42.2410 42.4661 42.6307 42.7414 42.8282 43.1009 43.2303 43.3232 43.4142 43.4869 43.6095 43.7065 43.8039 43.9674 44.0950 44.2023 44.3430 44.5142 44.5604 44.6594 44.7422 44.9844 45.0638 45.2238 45.5500 45.7463 45.8651 46.0401 46.2085 46.2214 46.3145 46.4421 46.6346 46.8069 46.8786 47.0295 47.3377 47.4096 47.5813 47.6908 47.8349 48.1141 48.3236 48.5018 48.5119 48.6502 49.0641 49.1934 49.5010 49.6747 49.7849 49.8942 50.0262 50.2821 50.4275 50.7885 50.9384 51.0327 51.4537 51.5830 51.7501 51.8746 51.9488 52.4096 52.5107 52.7873 52.9474 53.1950 53.5599 53.8153 54.1421 54.1810 54.4232 54.8140 55.0699 55.2695 55.4011 55.9376 56.1510 56.2518 56.3351 56.7100 56.9246 57.0886 57.3849 57.6005 57.6931 57.8932 58.0211 58.2398 58.7006 58.8316 59.2044 59.3417 59.4354 59.7954 59.9182 60.1282 60.2518 60.3436 60.5272 60.9170 61.3326 61.4101 61.7905 61.9988 62.0944 62.5658 62.6775 62.9183 63.1135 63.1354 63.4569 63.6861 63.9584 64.3003 64.4848 64.9502 65.1483 65.2884 65.7435 65.8046 65.9894 66.6801 66.7730 67.0079 67.1058 67.4150 67.6413 67.7046 67.9928 68.1579 68.2220 68.6979 69.2613 69.3672 69.5477 69.7395 70.3690 70.7723 71.0729 71.2878 71.7082 72.0020 72.2053 72.6044 72.8359 73.2100 73.4518 73.5129 73.7348 74.1590 74.1964 74.5512 74.5700 74.8084 74.9974 75.2734 75.5362 75.6449 75.8496 76.0367 76.2597 76.4020 76.7132 76.8680 76.9529 77.2036 77.2437 77.3710 77.4767 77.6169 77.7577 77.9072 78.0527 78.3548 78.6435 78.7953 78.8170 78.9975 79.1932 79.3345 79.3936 79.5171 79.6560 79.6798 79.8908 80.0035 80.1060 80.3645 80.7593 80.8614 81.0779 81.0983 81.3262 81.4554 81.6498 81.7314 81.8332 81.9624 82.0238 82.1771 82.2831 82.5217 82.5261 82.7473 82.7997 83.0669 83.1207 83.3694 83.4626 83.4915 83.6291 83.8365 83.9661 84.1155 84.1857 84.3066 84.5257 84.6645 84.7265 84.8489 85.0467 85.1476 85.2970 85.4363 85.5038 85.5459 85.6609 85.7159 85.8397 85.9538 86.0628 86.1465 86.4390 86.5192 86.8478 86.8730 87.0569 87.1745 87.3008 87.4910 87.6133 87.7396 87.8652 87.9669 88.4121 88.5562 88.6600 88.8096 88.9038 89.0461 89.0987 89.3124 89.3686 89.5465 89.6141 89.7187 89.8550 89.9027 90.0252 90.1207 90.2799 90.4964 90.6137 90.6772 90.8460 91.0074 91.1062 91.3397 91.5451 91.6319 91.6675 91.9969 92.1466 92.2464 92.3548 92.5611 92.6114 92.7465 92.9696 93.0676 93.2517 93.3238 93.5249 93.5514 93.6926 93.7946 93.9302 94.0407 94.1579 94.3161 94.4047 94.4944 94.5739 94.6367 94.7116 94.8700 95.1617 95.2427 95.3568 95.4805 95.7119 95.8010 95.9365 96.0961 96.1981 96.3949 96.6184 96.6753 96.7428 97.2104 97.2815 97.3627 97.6323 97.7537 97.9277 98.0562 98.3166 98.4769 98.5939 98.7960 98.8472 99.0168 99.0920 99.2964 99.4584 99.7000 99.7242 99.8883 99.9293 100.2492 100.3876 100.4966 100.6344 100.7561 101.0327 101.1810 101.3646 101.5162 101.7213 101.8440 102.0856 102.2708 102.3074 102.5449 102.7068 102.9029 103.2051 103.2380 103.4883 103.6095 103.6948 103.7351 104.0149 104.0772 104.1748 104.3992 104.4992 104.6537 105.0613 105.1298 105.3155 105.4741 105.5463 105.5997 105.7914 105.8795 105.9242 106.0141 106.1345 106.3482 106.4339 106.5684 106.6680 106.8567 106.9957 107.0604 107.0862 107.4050 107.5397 107.6365 107.7519 107.9667 108.1124 108.4326 108.5993 108.7627 108.9091 108.9603 109.1421 109.4691 109.6167 109.6660 109.7493 110.0168 110.2280 110.2825 110.4789 110.7981 110.8627 111.4026 111.6525 111.7443 111.9071 112.0679 112.1489 112.3247 112.4796 112.8828 113.0503 113.1347 113.1940 113.2640 113.5020 113.6386 113.6941 114.0216 114.2339 114.2622 114.4948 114.6706 114.8019 114.9475 115.1011 115.2137 115.4127 115.5602 115.7113 115.8395 115.9242 116.1898 116.3997 116.6277 116.7407 116.9432 116.9808 117.2420 117.3498 117.4586 117.5845 117.6075 117.8386 117.8907 118.0616 118.2006 118.3631 118.5619 118.7167 118.7650 118.8757 119.0952 119.1921 119.2497 119.4043 119.4930 119.8626 119.8992 120.1042 120.1416 120.3450 120.4338 120.7481 120.8944 121.1559 121.4337 121.4641 121.6432 121.7798 121.8977 122.0748 122.2188 123.1072 123.2866 123.4447 123.6620 123.8009 124.1604 124.3810 124.5930 124.8363 124.9525 125.3907 125.8847 126.1482 126.5399 126.7557 127.0333 127.3921 127.4235 127.6094 127.9886 128.0871 128.4150 128.6123 128.8240 128.9823 129.2601 129.3580 129.4641 129.6762 129.7429 129.8715 129.9529 130.4028 130.5065 130.5200 130.7325 130.8294 131.0375 131.2131 131.3614 131.6850 131.8111 131.9414 132.1552 132.3404 132.4526 132.5045 132.7017 132.7469 133.0717 133.1802 133.6642 133.8335 133.9947 134.0605 134.2114 134.6583 134.7577 134.9300 135.0869 135.3618 135.4419 135.7579 136.0152 136.1876 136.6251 136.8701 136.8998 137.3883 137.6239 137.7164 138.1554 138.3298 138.3974 138.7748 138.8784 138.9794 139.1133 139.7591 140.0781 140.1302 140.7200 140.9472 141.1177 141.4389 141.7213 141.9194 142.0525 142.0976 142.2948 142.8074 142.9744 143.2844 143.5701 143.6229 143.7304 144.1416 144.4515 144.6337 144.8343 145.0425 145.2973 145.5313 145.6871 145.9065 146.2495 146.4174 146.6178 147.1639 147.1981 147.5228 147.9016 148.0471 148.1148 148.2688 148.3751 148.5549 148.9439 149.2642 149.4436 149.6960 149.7765 150.1459 150.2630 150.6726 150.7989 150.8799 151.0356 151.3632 151.4268 151.7588 151.9630 152.0503 152.6746 153.1108 153.3524 153.4604 153.6499 154.5421 154.7603 155.0519 155.2876 155.5168 155.6702 156.0537 156.4376 156.6557 157.1316 157.5710 157.9076 158.1501 158.2822 158.3225 158.5181 158.7598 158.8415 158.9835 159.1195 159.5796 160.0314 160.6646 160.9294 161.2013 161.5262 161.9792 162.3707 163.2547 163.3887 163.8228 165.3339 167.3543 167.8866 168.3064 168.5622 169.2645 170.8813 171.0111 171.6128 173.0864 173.9228 175.9992 176.5317 180.0900 181.0184 183.4175 185.1469 185.6990 186.2122 187.1831 188.3368 189.3447 190.7802 191.9058 194.2152 196.8282 197.3962 204.2321 205.1659 208.1914 208.6010 618.0536 623.6772 626.6630 630.8153 633.0089 633.8616 634.6304 635.0866 635.7304 637.1175 637.2773 638.1469 638.3694 640.6428 646.9833 647.6189 649.7047 651.8345 655.5818 662.0893 880.1795 884.7618 903.0012 1208.3927 1217.7274 -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 47 O O N N N C C C C 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 H H H H H -0.335598 -0.322377 0.128914 -0.333340 -0.311463 0.220137 0.094368 0.035600 -0.354837 -0.297280 -0.343537 0.299905 0.035100 -0.236846 -0.161462 0.082508 0.124178 -0.135703 -0.213704 0.112499 -0.188530 -0.196911 -0.138852 -0.136312 -0.116752 0.098172 0.150986 0.092065 0.089904 0.110552 0.083480 0.083802 0.106355 0.105687 0.093810 0.095009 0.180087 0.148571 0.115109 0.125596 0.133647 0.125213 0.126892 0.124534 0.123997 0.125691 0.125062 0.126073 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 O O N N N C C C C 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 H H H H H 8.3356 8.3224 6.8711 7.3333 7.3115 5.7799 5.9056 5.9644 6.3548 6.2973 6.3435 5.7001 5.9649 6.2368 6.1615 5.9175 5.8758 6.1357 6.2137 5.8875 6.1885 6.1969 6.1389 6.1363 6.1168 0.9018 0.8490 0.9079 0.9101 0.8894 0.9165 0.9162 0.8936 0.8943 0.9062 0.9050 0.8199 0.8514 0.8849 0.8744 0.8664 0.8748 0.8731 0.8755 0.8760 0.8743 0.8749 0.8739 8.0000 8.0000 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 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 1.0000 1.0000 1.0000 1.0000 -0.3356 -0.3224 0.1289 -0.3333 -0.3115 0.2201 0.0944 0.0356 -0.3548 -0.2973 -0.3435 0.2999 0.0351 -0.2368 -0.1615 0.0825 0.1242 -0.1357 -0.2137 0.1125 -0.1885 -0.1969 -0.1389 -0.1363 -0.1168 0.0982 0.1510 0.0921 0.0899 0.1106 0.0835 0.0838 0.1064 0.1057 0.0938 0.0950 0.1801 0.1486 0.1151 0.1256 0.1336 0.1252 0.1269 0.1245 0.1240 0.1257 0.1251 0.1261 2.1010 2.0493 3.2380 2.7996 3.0718 3.7019 4.0079 3.9770 3.9358 3.9222 3.9528 3.8218 4.0955 4.0852 3.9408 4.0083 3.6358 3.9824 4.0691 3.5749 3.9884 3.9963 3.9788 3.9787 3.9562 1.0008 0.9913 1.0093 1.0136 1.0159 1.0069 1.0072 1.0172 1.0079 1.0082 1.0126 1.0638 1.0051 1.0190 1.0423 1.0001 1.0071 1.0096 1.0098 1.0102 1.0024 1.0026 0.9996 2.1010 2.0493 3.2380 2.7996 3.0718 3.7019 4.0079 3.9770 3.9358 3.9222 3.9528 3.8218 4.0955 4.0852 3.9408 4.0083 3.6358 3.9824 4.0691 3.5749 3.9884 3.9963 3.9788 3.9787 3.9562 1.0008 0.9913 1.0093 1.0136 1.0159 1.0069 1.0072 1.0172 1.0079 1.0082 1.0126 1.0638 1.0051 1.0190 1.0423 1.0001 1.0071 1.0096 1.0098 1.0102 1.0024 1.0026 0.9996 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0559 1.0019 0.9123 0.9999 1.0057 0.8914 1.2804 0.1142 1.5786 1.6356 1.3642 0.9003 0.9250 0.9489 0.9390 0.9479 1.0040 0.9953 0.9882 0.9875 0.9931 0.9977 0.9808 0.9888 0.9738 0.9981 0.9937 1.3926 1.3487 0.9671 1.5142 0.9767 1.4893 0.9462 0.9769 1.3636 1.4136 0.8732 0.9661 0.9518 1.3686 1.3710 1.4755 0.9676 1.4780 0.9671 1.4277 0.9753 1.4272 0.9751 0.9745 0 6 0 36 1 7 1 11 2 3 2 7 2 12 3 12 3 15 4 12 4 15 5 6 5 8 5 9 5 10 6 7 6 25 7 26 8 27 8 28 8 29 9 30 9 31 9 32 10 33 10 34 10 35 11 13 11 14 12 37 13 17 13 38 14 18 14 39 15 40 16 17 16 18 16 19 17 41 18 42 19 20 19 21 20 22 20 43 21 23 21 44 22 24 22 45 23 24 23 46 24 47 -0.024472007 -1090.782945992992 19.35682 -19.62520 -0.26838 7.25693 -6.75491 0.50202 -4.63085 4.91581 0.28496 0.63660 1.61810