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 S S O O O O O O N N N N N 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 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 374.2882999999998 AuxInfo=1/0/N:23,24,25,16,17,21,14,15,19,20,18,22,11,13,10,12,9,7,6,3,4,5,8,2,1/E:(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.2,18.1,19.1,20.1,21.1/rA:38SSO1O1OO1O1ONNN2N2N2C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s1;s1;;;;;s1;;;;;s1;s2s14;s14;s2s16;s6s9s10;s5s7s15;s10s11s12;s11s13;s8s12s13;s21;s5;s8;s16;s9;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s10;/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 1372 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 979 ENuc 2718.8717122947 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 2.200e-05 Time for diagonalization 0.256 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.106 sec Total time needed 0.365 sec 16 16 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 374.2882999999998 AuxInfo=1/0/N:23,24,25,16,17,21,14,15,19,20,18,22,11,13,10,12,9,7,6,3,4,5,8,2,1/E:(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.2,18.1,19.1,20.1,21.1/rA:38SSO1O1OO1O1ONNN2N2N2C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s1;s1;;;;;s1;;;;;s1;s2s14;s14;s2s16;s6s9s10;s5s7s15;s10s11s12;s11s13;s8s12s13;s21;s5;s8;s16;s9;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s10;/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 8 374.2882999999998 AuxInfo=1/0/N:23,24,25,16,17,21,14,15,19,20,18,22,11,13,10,12,9,7,6,3,4,5,8,2,1/E:(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.2,18.1,19.1,20.1,21.1/rA:38SSO1O1OO1O1ONNN2N2N2C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s1;s1;;;;;s1;;;;;s1;s2s14;s14;s2s16;s6s9s10;s5s7s15;s10s11s12;s11s13;s8s12s13;s21;s5;s8;s16;s9;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1986.77579894 2718.87171229 -4705.64751123 -8134.64206081 3428.99454958 -3967.42354685 1980.64774791 2.00309396 99.999894411006 99.999894411006 199.999788822011 -147.024840819792 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2426.3560 -2422.1093 -525.3151 -525.0747 -523.5731 -523.3430 -523.3130 -522.9739 -394.1479 -393.7247 -393.0632 -392.7321 -392.6069 -284.0328 -283.9987 -283.7969 -283.5927 -282.5050 -281.5824 -281.5806 -281.2774 -281.2431 -281.1598 -280.5008 -279.8135 -223.9487 -220.5784 -168.3220 -168.2516 -168.2081 -164.8873 -164.7638 -164.7473 -34.2458 -33.9167 -33.8615 -32.7405 -31.7240 -31.6688 -30.7279 -29.7833 -28.7151 -28.3659 -28.2905 -27.5586 -24.8017 -24.5695 -24.1831 -23.2867 -23.2394 -22.4687 -21.7887 -20.7419 -20.3078 -19.8797 -19.2595 -19.0660 -18.7862 -18.3514 -18.3101 -17.5699 -17.0333 -16.9284 -16.8512 -16.4863 -16.4307 -16.0509 -15.9909 -15.4954 -15.2549 -15.1782 -15.1446 -14.9893 -14.7080 -14.5952 -14.4028 -14.2437 -13.9988 -13.7414 -13.7091 -13.5273 -13.3826 -13.2843 -12.7733 -12.7234 -12.4620 -11.9599 -11.8347 -11.7386 -11.5871 -11.3767 -11.0799 -10.8253 -10.7483 -10.6195 -10.5466 -10.3207 -10.0720 -9.8797 -9.7174 -0.3613 0.7113 1.1487 2.1430 2.2532 2.8498 3.0218 3.3215 3.4026 3.6575 3.8399 3.8752 3.9810 4.1049 4.3174 4.6482 4.7266 4.7564 4.9890 5.1668 5.2036 5.2317 5.3298 5.3554 5.4126 5.6017 5.7175 5.8960 6.0188 6.1506 6.2232 6.5237 6.7152 6.8282 6.9862 7.0858 7.2841 7.4412 7.6147 7.6802 7.9142 7.9760 8.0833 8.1673 8.2895 8.5389 8.6951 8.7815 8.9109 9.0895 9.1711 9.3090 9.3807 9.4770 9.7678 9.8693 9.9854 10.0171 10.1753 10.2649 10.3719 10.4289 10.5154 10.7174 11.0048 11.0930 11.1831 11.3172 11.5906 11.6718 11.8599 11.9436 11.9725 12.1477 12.2829 12.3634 12.4767 12.5644 12.5910 12.7733 12.8357 12.8808 13.0868 13.1172 13.1816 13.3070 13.4714 13.6508 13.6930 13.8011 13.9163 14.0496 14.1654 14.3588 14.4404 14.5811 14.6595 14.7389 14.7615 14.9987 15.0658 15.1636 15.2927 15.3149 15.5277 15.6329 15.8824 16.0376 16.0743 16.1748 16.3059 16.4246 16.5603 16.8110 17.0305 17.1802 17.2180 17.3586 17.7022 17.8498 17.8906 18.0728 18.1396 18.3168 18.3941 18.6482 18.8073 19.0217 19.0645 19.0796 19.3449 19.4159 19.5039 19.5267 19.6444 19.8617 19.9387 20.1157 20.2536 20.4875 20.5858 20.7571 20.8883 20.9814 21.1691 21.3011 21.5476 21.6825 21.7270 21.9097 21.9516 22.0944 22.4678 22.5760 22.7806 22.8862 23.0130 23.0896 23.4485 23.5777 23.7326 24.0132 24.0614 24.1758 24.4492 24.5375 24.7348 25.0084 25.2822 25.3352 25.4379 25.6844 25.9369 26.0240 26.2110 26.3015 26.3420 26.6205 26.6639 26.9240 27.0072 27.2723 27.4448 27.4526 27.5320 27.8369 27.9424 28.0850 28.2509 28.3529 28.3811 28.5895 28.7570 28.8545 29.3023 29.4340 29.5211 29.6723 29.8392 29.9365 30.0104 30.2285 30.4276 30.6258 30.7297 30.9335 31.0730 31.2647 31.4701 31.9857 32.1919 32.2481 32.3975 32.5739 32.6921 32.9312 33.1099 33.3838 33.4806 33.8960 34.0929 34.2152 34.4212 34.6154 34.6608 34.9761 35.1160 35.3257 35.5905 35.8218 35.9490 36.2426 36.6524 36.7956 37.1214 37.2052 37.3568 37.6210 37.8574 37.9213 38.1837 38.4238 38.5921 38.7159 38.8718 39.1425 39.2692 39.3712 39.5206 39.6081 39.7866 39.9511 40.1803 40.2955 40.4209 40.6235 40.7783 41.0349 41.0811 41.2213 41.2855 41.5166 41.6000 41.7585 41.8918 41.9373 42.2718 42.2785 42.5742 42.7017 42.8845 42.9416 43.1154 43.2441 43.3178 43.5510 43.6959 43.8231 43.9322 44.1003 44.1666 44.3437 44.4282 44.5637 44.6818 45.1657 45.3090 45.3373 45.4946 45.6409 45.8889 46.1163 46.1684 46.4371 46.7683 46.8485 46.9010 47.0804 47.3343 47.3664 47.4188 47.8174 47.9007 48.3017 48.4548 48.7036 48.8044 49.3372 49.5160 49.5684 49.8488 50.0783 50.2634 50.4568 50.7877 51.0398 51.2029 51.2480 51.5138 51.7289 52.1123 52.2234 52.7653 52.8009 53.0992 53.3077 53.6034 53.9848 54.0693 54.2194 54.4620 54.6278 54.8736 55.3846 55.6016 55.8017 56.0631 56.1230 56.3070 56.5117 56.6689 56.8377 56.9689 57.2374 57.3311 57.6443 57.8541 58.1934 58.4318 58.8052 59.0599 59.4603 59.5595 59.7380 60.1456 60.4590 60.7680 60.9754 61.1979 61.2382 61.4890 61.5894 61.7501 62.1157 62.2427 62.3050 62.5532 62.8422 63.1435 63.4279 63.6119 63.8942 64.2180 64.3546 64.7913 65.0548 65.2697 65.6013 66.0995 66.3730 66.5954 66.7935 66.8833 67.3821 67.6080 67.7250 67.8920 68.3609 68.6925 68.8699 69.1134 69.3555 69.6225 69.7470 70.0001 70.2726 70.5505 70.6628 70.8347 71.3748 71.4418 71.6278 71.9773 72.1966 72.3190 72.5378 72.6663 73.3050 73.4948 73.8573 74.1153 74.2144 74.8710 75.2512 75.4437 75.4697 75.9323 76.3106 76.3659 76.5924 76.8447 76.9871 77.1754 77.5826 77.7584 77.9045 78.1397 78.2628 78.2898 78.5621 78.7681 78.9602 79.1122 79.3553 79.5998 79.7258 79.8414 80.0333 80.2600 80.3484 80.6664 80.7397 81.0555 81.2058 81.3351 81.4199 81.8371 81.8692 81.9430 82.1353 82.2708 82.5019 82.6371 82.6863 82.7853 82.8314 83.1052 83.1421 83.3322 83.6250 83.6482 83.8547 83.9473 84.1479 84.3398 84.4880 84.7852 84.8968 85.0599 85.2927 85.5100 85.6670 85.7049 85.8453 85.9743 86.0541 86.0882 86.3447 86.5143 86.8164 86.9531 87.1829 87.4672 87.6045 87.6982 87.8867 87.9730 88.1256 88.2694 88.6602 89.0206 89.0954 89.2256 89.3119 89.8194 89.9637 90.0038 90.1133 90.2534 90.3867 90.4659 90.7138 90.7707 91.0060 91.3384 91.3695 91.6172 91.6727 91.9981 92.0726 92.3314 92.3664 92.5287 92.6537 93.0796 93.1755 93.3223 93.3779 93.5508 93.7635 93.9126 94.1722 94.6523 94.8057 95.0026 95.0937 95.3870 95.4983 95.8724 95.8803 96.0683 96.2509 96.2721 96.3494 96.7464 96.7969 97.0008 97.0900 97.2739 97.3742 97.5463 97.6463 97.8396 97.9460 98.0324 98.3692 98.4278 98.7605 99.2188 99.4113 99.6180 99.9213 100.1407 100.3339 100.3674 100.5522 100.9383 100.9688 101.2867 101.5540 101.7308 102.0409 102.1160 102.4653 102.7661 103.0961 103.5968 103.8429 103.9309 104.1215 104.4482 104.6868 104.8358 104.8896 105.1062 105.5920 105.7983 105.9529 106.0027 106.2288 106.6101 106.8280 106.9702 107.2385 107.2576 107.4520 107.9292 108.1709 108.4023 108.6915 108.7598 108.8213 109.1320 109.3128 109.5298 109.7715 110.1624 110.3982 110.6636 110.8167 110.9691 111.0116 111.4646 111.6262 112.0181 112.1289 112.4845 112.7544 113.0091 113.0230 113.3193 113.4715 113.9916 114.0972 114.4448 114.6358 114.7035 114.8448 115.2106 115.5079 115.6884 115.9167 116.1380 116.4550 117.2519 117.5260 117.6750 117.7293 117.9652 118.0907 118.4857 118.9651 119.3367 119.4827 119.6516 119.8292 120.1270 120.3898 120.5305 121.0247 121.1698 121.6860 122.1690 122.9258 123.1671 123.3006 123.8537 124.1996 124.3827 124.5935 124.6937 125.2126 125.6134 125.9817 126.2561 126.4016 126.5844 126.9556 127.4036 128.2843 128.3428 128.8783 129.0485 129.3361 129.4927 129.7176 129.9247 130.0415 130.3804 130.6998 131.2040 131.3983 131.5126 132.0067 132.8017 133.3100 133.7717 134.4327 135.0272 135.1673 135.3749 135.6959 135.8934 136.1791 136.8449 137.0243 137.1893 137.6702 138.2483 138.3828 138.5151 138.8803 139.6030 139.8932 140.0048 140.3104 140.4826 140.6326 140.7927 140.8934 140.9637 141.2058 141.5731 141.7188 141.8762 141.9779 142.0584 142.2695 142.3941 142.6061 142.6965 142.9059 143.0419 143.1538 143.2213 143.3932 143.4741 143.5326 143.6518 143.9023 144.1715 144.5274 144.5989 144.8455 144.9996 145.2803 145.5210 145.7202 145.9566 146.1016 146.2374 146.7057 146.8158 147.1382 147.3059 147.5339 147.7899 147.8381 148.2298 148.3948 148.5685 148.9342 149.0888 149.1908 149.5843 149.9175 150.1033 150.7645 151.0033 151.3482 151.6092 152.2507 152.4477 152.8509 152.9788 153.0918 153.6618 153.7312 154.0570 154.2648 154.3237 154.4817 154.6246 154.7130 155.0827 155.2724 155.3378 155.6286 155.8376 156.5209 156.6770 157.0152 157.4472 157.7501 158.3297 158.6526 159.9567 160.5729 160.6567 161.2632 162.5526 163.8654 163.9848 164.1171 165.2739 165.5332 166.6947 167.2192 167.4213 167.6251 168.3071 168.4626 171.1832 171.3487 171.6917 172.2911 172.9814 174.1590 174.7701 175.0973 175.7006 176.3737 177.0025 177.4479 177.6802 178.8042 178.9501 179.8262 181.4237 181.7477 181.9189 183.1609 184.7882 184.9629 185.3199 185.4931 186.0190 186.2419 186.4378 186.7565 187.0351 187.8029 188.1881 188.2542 188.5689 189.3742 190.3414 190.9704 191.1148 191.4307 191.6054 191.9668 192.0657 194.0023 195.0160 196.2893 196.5365 197.3532 199.6398 200.9381 201.2323 204.0099 205.2137 205.2472 206.2973 207.2625 214.0445 217.0646 243.7811 260.4437 260.9076 261.3779 264.5295 277.5194 562.7570 610.4574 619.7244 628.4143 634.8407 636.4682 639.1714 640.9854 641.6749 644.1118 644.9427 645.0887 645.4568 647.4149 884.8501 887.1235 892.8873 896.1512 906.4514 1192.1581 1199.0686 1199.5892 1201.2659 1206.2143 1207.4510 -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 S S O O O O O O N N N N N 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 0.858594 0.117830 -0.446558 -0.433713 -0.272045 -0.362959 -0.391100 -0.233240 -0.213753 -0.161451 -0.369342 -0.417097 -0.299777 -0.195820 -0.025707 -0.047508 -0.142926 0.330217 0.486244 0.373917 0.253475 0.409157 -0.229420 -0.131897 -0.140325 0.150603 0.217243 0.134982 0.099310 0.104897 0.098295 0.122160 0.115298 0.112912 0.121927 0.125606 0.110200 0.171770 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 S S O O O O O O N N N N N 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 15.1414 15.8822 8.4466 8.4337 8.2720 8.3630 8.3911 8.2332 7.2138 7.1615 7.3693 7.4171 7.2998 6.1958 6.0257 6.0475 6.1429 5.6698 5.5138 5.6261 5.7465 5.5908 6.2294 6.1319 6.1403 0.8494 0.7828 0.8650 0.9007 0.8951 0.9017 0.8778 0.8847 0.8871 0.8781 0.8744 0.8898 0.8282 16.0000 16.0000 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 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 0.8586 0.1178 -0.4466 -0.4337 -0.2720 -0.3630 -0.3911 -0.2332 -0.2138 -0.1615 -0.3693 -0.4171 -0.2998 -0.1958 -0.0257 -0.0475 -0.1429 0.3302 0.4862 0.3739 0.2535 0.4092 -0.2294 -0.1319 -0.1403 0.1506 0.2172 0.1350 0.0993 0.1049 0.0983 0.1222 0.1153 0.1129 0.1219 0.1256 0.1102 0.1718 5.8762 2.8549 2.0509 2.0761 2.1204 2.1537 2.1063 2.1730 3.0987 3.1799 3.0172 2.9593 3.0225 3.9458 3.7036 3.9693 4.0096 4.4224 4.0214 4.2196 4.0276 4.2585 3.9090 3.8885 3.8662 1.0159 1.0453 1.0036 1.0104 1.0153 1.0048 0.9947 0.9936 0.9954 0.9987 0.9972 0.9953 1.0348 5.8762 2.8549 2.0509 2.0761 2.1204 2.1537 2.1063 2.1730 3.0987 3.1799 3.0172 2.9593 3.0225 3.9458 3.7036 3.9693 4.0096 4.4224 4.0214 4.2196 4.0276 4.2585 3.9090 3.8885 3.8662 1.0159 1.0453 1.0036 1.0104 1.0153 1.0048 0.9947 0.9936 0.9954 0.9987 0.9972 0.9953 1.0348 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.9084 1.9223 0.9775 0.9021 0.1054 1.2915 1.3154 1.2055 0.8921 2.0438 1.8991 1.2797 0.8863 1.1579 0.8904 1.0787 1.1618 0.9453 1.4741 1.4510 1.4060 1.3567 1.4887 1.4726 1.4648 1.3067 0.9352 1.6195 0.9437 0.9511 0.9472 0.9901 0.9993 0.9613 0.9823 0.9814 0.9801 0.9723 0.9865 0.9799 0 2 0 3 0 8 0 13 1 13 1 14 1 16 4 18 4 23 5 17 6 18 7 21 7 24 8 17 8 26 9 17 9 19 9 37 10 19 10 20 11 19 11 21 12 20 12 21 13 14 13 15 14 18 15 16 15 25 16 27 20 22 22 28 22 29 22 30 23 31 23 32 23 33 24 34 24 35 24 36 -0.020433324 -1986.796232260125 15.21079 -15.05595 0.15484 6.39232 -4.41548 1.97684 4.89348 -4.37639 0.51710 2.04921 5.20868