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 S O O O N N N N 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 H 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 292.2290999999998 AuxInfo=1/0/N:15,21,17,19,20,12,18,10,9,13,11,14,16,8,5,6,7,3,4,2,1/E:(4,5)(18,19)/CRV:10.3,11.3,12.3,13.3,15.2,16.2,18.1,19.1/rA:45nSOO1O1N2N2NNCCC3CC3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;;s9;s9;s10;s5s11;s2s6s11;s12;s5s6s8;s13;s8;s7;s7;s18;s9;s9;s10;s10;s12;s12;s15;s15;s15;s17;s17;s17;s8;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-1.7393,-1.282,.8377;-.4007,-.9819,-.086;-1.6815,-.4339,1.9951;-1.7236,-2.7143,.9207;1.8686,2.3427,.1964;-.239,1.3018,-.0888;-3.0109,-.8452,-.0897;-.0157,3.5937,-.082;2.3284,-1.3935,.4693;2.7006,-2.0451,-.8633;1.7085,-.0372,.3095;3.3577,-3.4077,-.6883;2.4383,1.1584,.3399;.355,.1432,.0672;3.7091,-4.0681,-2.0133;.5483,2.3718,.01;3.9207,1.1545,.5549;-1.4071,3.8327,-.3656;-3.2146,-1.5817,-1.3257;-3.4131,.5497,-.1374;-1.7691,3.688,-1.8375;1.6475,-2.0534,1.0112;3.2223,-1.3152,1.093;3.3712,-1.3825,-1.4208;1.8006,-2.149,-1.4756;4.2614,-3.3008,-.0803;2.6877,-4.0597,-.1204;4.1767,-5.0415,-1.8644;2.819,-4.221,-2.6254;4.4025,-3.4549,-2.5913;4.428,.5007,-.1556;4.1695,.7939,1.5547;4.3143,2.1617,.4477;.6297,4.3633,-.0749;-2.009,3.1526,.2378;-1.6411,4.8407,-.0202;-3.0084,-2.6384,-1.1846;-2.5945,-1.1992,-2.1415;-4.2614,-1.4811,-1.6098;-4.4768,.578,-.373;-3.2667,1.023,.8281;-2.862,1.1129,-.8925;-1.2164,4.3982,-2.4529;-2.8336,3.8703,-1.9917;-1.5418,2.6845,-2.1954; 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 1295 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 998 ENuc 2061.8343882209 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 1.984e-05 Time for diagonalization 0.207 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.113 sec Total time needed 0.322 sec 16 8 8 8 7 7 7 7 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 1 292.2290999999998 AuxInfo=1/0/N:15,21,17,19,20,12,18,10,9,13,11,14,16,8,5,6,7,3,4,2,1/E:(4,5)(18,19)/CRV:10.3,11.3,12.3,13.3,15.2,16.2,18.1,19.1/rA:45nSOO1O1N2N2NNCCC3CC3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;;s9;s9;s10;s5s11;s2s6s11;s12;s5s6s8;s13;s8;s7;s7;s18;s9;s9;s10;s10;s12;s12;s15;s15;s15;s17;s17;s17;s8;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-1.7393,-1.282,.8377;-.4007,-.9819,-.086;-1.6815,-.4339,1.9951;-1.7236,-2.7143,.9207;1.8686,2.3427,.1964;-.239,1.3018,-.0888;-3.0109,-.8452,-.0897;-.0157,3.5937,-.082;2.3284,-1.3935,.4693;2.7006,-2.0451,-.8633;1.7085,-.0372,.3095;3.3577,-3.4077,-.6883;2.4383,1.1584,.3399;.355,.1432,.0672;3.7091,-4.0681,-2.0133;.5483,2.3718,.01;3.9207,1.1545,.5549;-1.4071,3.8327,-.3656;-3.2146,-1.5817,-1.3257;-3.4131,.5497,-.1374;-1.7691,3.688,-1.8375;1.6475,-2.0534,1.0112;3.2223,-1.3152,1.093;3.3712,-1.3826,-1.4208;1.8006,-2.149,-1.4756;4.2614,-3.3008,-.0803;2.6877,-4.0597,-.1204;4.1767,-5.0415,-1.8644;2.819,-4.221,-2.6254;4.4025,-3.4549,-2.5913;4.428,.5007,-.1556;4.1695,.7939,1.5547;4.3143,2.1617,.4477;.6297,4.3633,-.0749;-2.009,3.1526,.2378;-1.6411,4.8407,-.0202;-3.0084,-2.6384,-1.1846;-2.5945,-1.1992,-2.1415;-4.2614,-1.4811,-1.6098;-4.4768,.578,-.373;-3.2667,1.023,.8281;-2.862,1.1129,-.8925;-1.2164,4.3982,-2.4529;-2.8336,3.8703,-1.9917;-1.5418,2.6845,-2.1954; 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 8 292.2290999999998 AuxInfo=1/0/N:15,21,17,19,20,12,18,10,9,13,11,14,16,8,5,6,7,3,4,2,1/E:(4,5)(18,19)/CRV:10.3,11.3,12.3,13.3,15.2,16.2,18.1,19.1/rA:45nSOO1O1N2N2NNCCC3CC3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;;s9;s9;s10;s5s11;s2s6s11;s12;s5s6s8;s13;s8;s7;s7;s18;s9;s9;s10;s10;s12;s12;s15;s15;s15;s17;s17;s17;s8;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-1.7393,-1.282,.8377;-.4007,-.9819,-.086;-1.6815,-.4339,1.9951;-1.7236,-2.7143,.9207;1.8686,2.3427,.1964;-.239,1.3018,-.0888;-3.0109,-.8452,-.0897;-.0157,3.5937,-.082;2.3284,-1.3935,.4693;2.7006,-2.0451,-.8633;1.7085,-.0372,.3095;3.3577,-3.4077,-.6883;2.4383,1.1584,.3399;.355,.1432,.0672;3.7091,-4.0681,-2.0133;.5483,2.3718,.01;3.9207,1.1545,.5549;-1.4071,3.8327,-.3656;-3.2146,-1.5817,-1.3257;-3.4131,.5497,-.1374;-1.7691,3.688,-1.8375;1.6475,-2.0534,1.0112;3.2223,-1.3152,1.093;3.3712,-1.3825,-1.4208;1.8006,-2.149,-1.4756;4.2614,-3.3008,-.0803;2.6877,-4.0597,-.1204;4.1767,-5.0415,-1.8644;2.819,-4.221,-2.6254;4.4025,-3.4549,-2.5913;4.428,.5007,-.1556;4.1695,.7939,1.5547;4.3143,2.1617,.4477;.6297,4.3633,-.0749;-2.009,3.1526,.2378;-1.6411,4.8407,-.0202;-3.0084,-2.6384,-1.1846;-2.5945,-1.1992,-2.1415;-4.2614,-1.4811,-1.6098;-4.4768,.578,-.373;-3.2667,1.023,.8281;-2.862,1.1129,-.8925;-1.2164,4.3982,-2.4529;-2.8336,3.8703,-1.9917;-1.5418,2.6845,-2.1954; -1352.83614738 2061.83438822 -3414.67053560 -5947.58729483 2532.91675923 -2700.58359881 1347.74745143 2.00377570 85.000319374528 85.000319374528 170.000638749057 -110.801157838678 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2426.7785 -524.9283 -523.5518 -523.4028 -393.8347 -392.9255 -392.2752 -392.0796 -282.5770 -282.4268 -281.1975 -280.7664 -280.7084 -280.6393 -279.7587 -279.6213 -279.5711 -279.4924 -279.4112 -279.3692 -279.1581 -224.2853 -168.6958 -168.5881 -168.5294 -34.7456 -32.2618 -30.9836 -30.6708 -29.2302 -28.4128 -27.4907 -25.6034 -24.6456 -23.8345 -23.2740 -23.1423 -22.9427 -22.3729 -21.2508 -20.9758 -20.0168 -19.6822 -18.9308 -18.7487 -18.1818 -17.6672 -17.2585 -16.8392 -16.3050 -16.0261 -15.8747 -15.6847 -15.4566 -15.2648 -14.9276 -14.8112 -14.5830 -14.4957 -14.2349 -14.1602 -13.9055 -13.8829 -13.6194 -13.5128 -13.3938 -13.3693 -13.0521 -12.9089 -12.7558 -12.5534 -12.2295 -12.1905 -12.0751 -12.0174 -11.7252 -11.6400 -11.3190 -11.2803 -10.9880 -10.6091 -10.5864 -9.8102 -9.5470 -8.1609 1.2296 1.9887 2.8362 3.1129 3.2520 3.5672 3.6517 3.8214 3.9487 4.1076 4.2656 4.3799 4.5806 4.6332 4.7897 4.8854 4.9479 5.0746 5.2370 5.3527 5.4405 5.5320 5.6456 5.7741 5.9025 5.9306 6.0962 6.2594 6.3349 6.4173 6.4496 6.5271 6.6112 6.6935 6.7610 6.8491 7.0081 7.2634 7.4055 7.4488 7.7720 7.9220 8.0240 8.0994 8.2480 8.4242 8.4517 8.7542 8.9073 9.0904 9.1641 9.2709 9.6265 9.6896 9.7564 9.7793 10.0020 10.1477 10.2896 10.4326 10.5147 10.6948 10.7587 10.9605 11.0883 11.4057 11.4499 11.5235 11.6387 11.7794 11.8318 11.8949 12.0824 12.3419 12.4560 12.5835 12.7403 12.8246 12.9654 13.1634 13.3296 13.4213 13.4564 13.5229 13.6478 13.8491 13.9388 14.0517 14.1402 14.1622 14.3664 14.4172 14.4784 14.5600 14.6337 14.6663 14.8002 14.8577 14.9201 14.9892 15.1577 15.1927 15.2990 15.3453 15.4238 15.6063 15.6961 15.7807 15.8698 15.9819 16.0525 16.1976 16.2700 16.3361 16.6506 16.7295 16.7781 17.0095 17.1354 17.2246 17.2578 17.6380 17.6758 17.7510 17.9800 18.0305 18.3821 18.4850 18.5713 18.7002 18.8007 18.9338 19.2280 19.5168 19.5313 19.8686 19.9424 20.1344 20.2854 20.3889 20.5759 20.6359 20.9193 21.0057 21.2457 21.4145 21.7612 21.8015 22.0271 22.1034 22.2223 22.4797 22.6846 22.9149 23.2028 23.2165 23.2771 23.4817 23.6563 23.7526 23.9061 24.2121 24.3172 24.6794 24.7968 24.8462 25.2220 25.3745 25.5572 25.7987 26.0406 26.1615 26.3675 26.5376 26.6695 27.0195 27.1299 27.2443 27.4067 27.4619 27.5421 27.7580 27.8159 27.9287 28.0537 28.1897 28.2598 28.3969 28.4843 28.8453 28.9474 29.1768 29.2447 29.3338 29.6008 29.6642 29.7152 30.0050 30.1860 30.4077 30.4510 30.5929 30.7662 30.8923 31.0477 31.1455 31.2039 31.3526 31.6207 31.6912 31.8685 32.0870 32.3149 32.5011 32.6192 32.7312 32.9446 33.0058 33.1367 33.3171 33.6581 33.7924 33.8792 34.1882 34.4511 34.5128 34.8237 35.0647 35.1011 35.3131 35.4428 35.5969 35.7130 35.8509 35.8788 36.0993 36.1213 36.1970 36.5020 36.8337 36.9375 37.3249 37.3597 37.4947 37.6319 37.9121 38.1836 38.3117 38.5950 38.8029 38.8786 39.1460 39.3871 39.4793 39.5648 39.8396 39.9626 40.0990 40.1871 40.3125 40.4820 40.5579 40.5961 40.8531 40.9652 41.0409 41.1352 41.2069 41.4418 41.5941 41.7591 41.8841 41.9982 42.2407 42.3568 42.4478 42.5007 42.5449 42.6289 42.6749 42.7837 42.8206 43.1702 43.1932 43.3863 43.5377 43.6795 43.8028 43.9102 44.0736 44.1780 44.4845 44.5116 44.6345 44.7996 45.1359 45.2032 45.4059 45.4741 45.5612 45.7301 45.9700 46.1345 46.4957 46.7136 46.7851 46.8093 46.9380 47.1665 47.2719 47.4920 47.5751 47.6767 47.8765 48.0112 48.2000 48.3990 48.6075 49.1012 49.2417 49.3222 49.3791 49.7356 50.1072 50.2616 50.5778 50.7874 50.9641 51.0524 51.6288 51.6868 52.0207 52.2766 52.3569 52.7582 53.1502 53.9285 54.3810 54.6744 54.9236 55.0688 55.1609 55.6090 56.0763 56.4798 56.8054 57.0039 57.1062 57.4667 57.5113 57.9040 58.0793 58.4154 58.7138 58.8099 58.9768 59.6771 59.8995 60.1212 60.2660 60.5438 60.7099 61.0948 61.2870 61.5661 61.9432 62.0499 62.3518 62.5940 62.8952 63.0949 63.4695 63.8136 64.3157 64.6899 64.7459 64.9879 65.1610 65.5703 65.9572 66.3164 66.7920 67.2752 67.5066 67.7961 67.9401 68.2159 68.4330 68.7443 68.8698 69.0673 69.3191 69.7321 69.9215 70.0921 70.5497 70.7759 71.0174 71.2469 71.3710 71.4932 71.6076 71.7197 71.9146 72.2159 72.3499 72.6892 72.7832 72.9219 72.9714 73.3080 73.4219 73.8139 73.9181 74.1792 74.3118 74.3964 74.8173 74.8627 75.3191 75.8190 75.9516 75.9823 76.1592 76.4288 76.6575 76.8371 76.9918 77.0236 77.6708 78.0859 78.2757 78.5281 78.7116 78.7823 78.9713 79.2140 79.3554 79.5570 79.8031 79.9357 80.2455 80.3372 80.4553 80.6093 80.6502 80.8322 81.0545 81.1683 81.3339 81.4957 81.6179 81.8396 81.8943 82.0515 82.2615 82.5221 82.6887 82.7220 82.9221 83.1598 83.2013 83.5246 83.6528 83.7514 83.9619 84.0915 84.2470 84.4051 84.6195 84.7774 84.8561 85.0710 85.2533 85.3814 85.5574 85.7714 85.8265 86.0835 86.1744 86.3619 86.4828 86.6758 86.8768 86.9636 87.1140 87.1851 87.4430 87.5982 87.7617 88.0101 88.0428 88.0909 88.2131 88.2907 88.5477 88.6544 88.8490 88.9695 89.0230 89.4303 89.6520 89.8163 89.9244 90.0087 90.0687 90.1837 90.3500 90.4201 90.5411 90.9497 91.0409 91.1667 91.4297 91.6041 91.6624 91.8633 91.9748 92.0892 92.2407 92.6393 92.7397 92.9100 93.1094 93.4016 93.8046 93.8619 94.0363 94.1524 94.1630 94.4417 94.5397 94.8619 94.9353 95.0742 95.1425 95.2966 95.6253 95.8657 96.0369 96.3598 96.4955 96.6808 96.9226 97.0174 97.4649 97.5432 97.7409 97.7936 97.8905 98.3079 98.4016 98.5062 98.5450 98.8214 99.1692 99.2306 99.4514 99.7044 99.8428 100.0546 100.2978 100.3659 100.5667 100.6525 100.8396 100.9253 101.0723 101.3220 101.5305 101.7503 101.9494 102.0110 102.3047 102.4239 102.7003 102.9788 103.0140 103.3372 103.5029 103.6577 103.7890 104.1478 104.5663 104.8574 105.0447 105.2506 105.4741 105.6184 105.8547 106.0895 106.4864 106.5825 106.8144 107.1245 107.1941 107.2783 107.3545 107.6760 107.7934 107.9414 108.0959 108.1897 108.3518 108.6121 108.6740 108.8768 108.9540 109.1428 109.1962 109.3880 109.5302 109.7328 109.9253 110.0370 110.3037 110.5555 110.5952 110.8971 111.1958 111.3278 111.5607 111.8641 111.9941 112.2270 112.3736 112.4737 112.5067 112.6737 112.9245 113.1216 113.1999 113.3218 113.5345 113.5978 113.6886 113.9332 114.1125 114.1356 114.3874 114.4392 114.4617 114.6978 114.8146 114.9731 115.1320 115.3001 115.3764 115.5978 115.6566 115.8752 116.0247 116.3287 116.5801 116.6843 116.9890 117.0787 117.2862 117.4822 117.5043 117.8192 118.0471 118.2068 118.5646 118.5959 118.8411 118.9648 119.3057 119.3223 119.3832 119.6280 119.7672 119.8550 120.1802 120.5998 120.6235 120.7889 120.8801 120.9984 121.3281 121.3654 121.6711 121.8612 121.9002 122.1636 122.5969 122.6448 123.0448 123.4245 123.7587 124.1013 124.8052 124.9609 125.2578 125.8675 125.9224 126.2753 126.6659 126.8464 127.3041 127.4302 127.5371 127.8845 128.0841 128.5783 128.7445 128.9324 129.3769 129.5043 129.5964 129.8985 130.1536 130.4572 130.7767 131.3580 131.5776 131.6918 132.0881 132.5133 132.7350 133.0608 133.2173 133.3419 133.6529 133.9204 133.9730 134.2673 134.5318 135.1170 135.3666 135.6136 135.8228 136.0248 136.5215 136.8573 137.1221 137.2826 137.4586 137.5947 137.7620 138.0552 138.2115 138.4254 138.5247 139.0465 139.1445 139.5422 139.6710 139.8752 140.0612 140.4989 140.5807 140.6983 140.9635 141.1555 141.2722 141.6713 141.7331 141.8609 142.2663 142.4293 142.4931 142.5920 142.6780 142.8280 142.9307 143.2480 143.5718 143.6437 143.7986 143.8928 144.0460 144.4716 144.5841 144.7616 144.8875 144.9935 145.2477 145.4549 145.6472 146.0823 146.2367 146.4456 146.6244 146.8033 146.9907 147.0228 147.3719 147.4990 147.5825 147.7390 147.8362 148.2370 148.4054 148.5242 148.6312 148.7974 148.9932 149.0790 149.3172 149.5055 149.7611 150.1301 150.3777 150.5694 150.8260 150.8812 151.1327 151.2119 151.2964 151.5956 151.6487 152.2155 152.3437 152.4751 152.7243 152.9350 153.0392 153.0983 153.1723 153.6231 153.6433 153.7694 154.0675 154.2864 154.3767 154.6348 154.6590 154.8369 154.9236 155.0644 155.4188 155.6021 155.8393 156.0769 156.4929 156.8591 157.0625 157.1959 157.3298 157.7558 157.8173 158.1704 158.4694 158.6994 158.8243 158.9440 159.2232 159.4902 160.2230 160.5345 160.6953 161.1329 161.3145 161.6783 162.1181 162.9756 163.1756 163.7599 164.5729 165.2709 166.6470 168.6417 169.9449 172.5322 174.7734 175.9190 176.0903 176.9023 178.7885 180.0268 181.6395 181.8028 184.1306 185.0004 186.2303 187.7325 187.9030 189.1209 190.2423 190.9006 191.9259 192.6970 195.6350 196.7199 201.4130 213.1008 215.1652 219.1183 257.4888 262.8232 276.7427 623.9975 627.7034 635.2783 637.6728 638.6531 640.9857 641.3080 642.6225 644.5383 646.0805 646.2222 646.4395 647.3522 648.7924 888.3696 892.3350 894.6852 907.1172 1192.2855 1199.7156 1207.8997 -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 S O O O N N N N 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 H 0.882720 -0.318027 -0.429842 -0.438008 -0.343920 -0.370690 -0.160826 -0.214501 -0.112285 -0.106770 -0.139359 -0.095720 0.147742 0.319311 -0.254646 0.416461 -0.292841 -0.034915 -0.188712 -0.216392 -0.254173 0.090280 0.080329 0.055562 0.075645 0.052619 0.063526 0.085452 0.074494 0.070980 0.097203 0.099667 0.106296 0.140327 0.085169 0.091898 0.130471 0.105147 0.095623 0.110873 0.131497 0.106991 0.085074 0.085098 0.085174 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 S O O O N N N N 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 H 15.1173 8.3180 8.4298 8.4380 7.3439 7.3707 7.1608 7.2145 6.1123 6.1068 6.1394 6.0957 5.8523 5.6807 6.2546 5.5835 6.2928 6.0349 6.1887 6.2164 6.2542 0.9097 0.9197 0.9444 0.9244 0.9474 0.9365 0.9145 0.9255 0.9290 0.9028 0.9003 0.8937 0.8597 0.9148 0.9081 0.8695 0.8949 0.9044 0.8891 0.8685 0.8930 0.9149 0.9149 0.9148 16.0000 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 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 1.0000 0.8827 -0.3180 -0.4298 -0.4380 -0.3439 -0.3707 -0.1608 -0.2145 -0.1123 -0.1068 -0.1394 -0.0957 0.1477 0.3193 -0.2546 0.4165 -0.2928 -0.0349 -0.1887 -0.2164 -0.2542 0.0903 0.0803 0.0556 0.0756 0.0526 0.0635 0.0855 0.0745 0.0710 0.0972 0.0997 0.1063 0.1403 0.0852 0.0919 0.1305 0.1051 0.0956 0.1109 0.1315 0.1070 0.0851 0.0851 0.0852 6.0664 2.0419 2.0564 2.0723 3.0707 2.9889 3.0481 3.1419 3.8176 3.8230 3.7348 3.8804 3.9303 4.0721 3.9512 4.1303 3.9251 3.9078 3.9123 3.9336 3.8725 1.0307 1.0052 1.0140 1.0198 1.0084 1.0084 1.0061 1.0036 1.0025 0.9952 0.9983 1.0246 1.0440 1.0068 1.0016 1.0120 0.9933 0.9940 0.9982 1.0084 0.9844 1.0125 1.0084 1.0095 6.0664 2.0419 2.0564 2.0723 3.0707 2.9889 3.0481 3.1419 3.8176 3.8230 3.7348 3.8804 3.9303 4.0721 3.9512 4.1303 3.9251 3.9078 3.9123 3.9336 3.8725 1.0307 1.0052 1.0140 1.0198 1.0084 1.0084 1.0061 1.0036 1.0025 0.9952 0.9983 1.0246 1.0440 1.0068 1.0016 1.0120 0.9933 0.9940 0.9982 1.0084 0.9844 1.0125 1.0084 1.0095 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9381 1.9035 1.9406 1.1393 0.9945 1.5615 1.4175 1.4903 1.3602 0.9199 0.9172 1.2238 0.9309 0.9793 0.9079 0.8957 1.0001 1.0204 0.9249 1.0100 1.0036 1.3328 1.3951 0.9489 1.0046 1.0044 0.9247 0.9993 0.9957 0.9942 0.9891 0.9923 0.9999 0.9285 0.9971 0.9970 0.9764 0.9808 0.9779 0.9884 0.9769 0.9762 0.9880 0.9916 0.9941 0 1 0 2 0 3 0 6 1 13 4 12 4 15 5 13 5 15 6 18 6 19 7 15 7 17 7 33 8 9 8 10 8 21 8 22 9 11 9 23 9 24 10 12 10 13 11 14 11 25 11 26 12 16 14 27 14 28 14 29 16 30 16 31 16 32 17 20 17 34 17 35 18 36 18 37 18 38 19 39 19 40 19 41 20 42 20 43 20 44 -0.022801261 -1352.858948636446 10.63887 -10.81972 -0.18085 -1.48478 2.58350 1.09872 -16.04678 14.77590 -1.27088 1.68969 4.29484