Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S P O O O O O 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 H H 1 2 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 353.2056609999998 AuxInfo=1/0/N:24,22,23,17,21,19,20,16,13,14,12,11,15,18,9,10,8,7,6,4,5,3,2,1/E:(2,3)(6,7)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,23.4,24.1/rA:44nS1P4OOOOO1NN2N2C3C3C3C3C3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s8;s8s9;;s8s12;s9s12;s3s10;s11s15;s14;s6s7s12;s4;s5;s6;s19;s20;s21;s13;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:2.6041,1.973,1.2452;3.1226,.3787,.3279;2.2942,-.9792,.7013;4.5887,-.1722,.6079;3.0618,.3541,-1.2569;-4.2927,.9118,-1.4012;-5.662,-.6691,-.6251;-1.0129,-.7297,.099;-2.2283,-2.4606,1.172;.2266,-.2664,-.0773;-1.0637,-1.8617,.9026;-3.3272,-.7963,-.1545;-2.1219,-.1994,-.4168;-3.3334,-1.9734,.6752;.9635,-1.0998,.6254;.2409,-2.1172,1.2631;-4.5861,-2.7112,1.0264;-4.5567,-.2102,-.7326;5.2811,.0739,1.8384;3.061,1.5477,-2.0521;-5.3883,1.595,-2.0146;6.2597,1.2129,1.6743;1.6564,1.9392,-2.4447;-4.8382,2.841,-2.6663;-1.9926,.6857,-1.0211;.6116,-2.9107,1.8864;-5.2999,-2.0725,1.5446;-5.0946,-3.0868,.1398;-4.3238,-3.5475,1.6689;5.7926,-.8573,2.0824;4.5755,.2896,2.6438;3.667,1.3134,-2.9273;3.5491,2.3644,-1.5152;-5.8666,.9431,-2.7492;-6.1389,1.8431,-1.261;6.9595,1.0187,.8619;6.8355,1.341,2.5913;5.7368,2.1469,1.4723;1.6949,2.7929,-3.1223;1.072,2.2181,-1.5699;1.1475,1.1215,-2.9534;-5.6483,3.3917,-3.1434;-4.372,3.5013,-1.9355;-4.1019,2.601,-3.433; 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 functions 1400 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 196 Dim 1046 ENuc 2476.1817758507 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 SHARK and LIBINT hybrid scheme 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 2.825e-05 Time for diagonalization 0.385 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.181 sec Total time needed 0.571 sec 16 15 8 8 8 8 8 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 1 1 353.2056609999998 AuxInfo=1/0/N:24,22,23,17,21,19,20,16,13,14,12,11,15,18,9,10,8,7,6,4,5,3,2,1/E:(2,3)(6,7)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,23.4,24.1/rA:44nS1P4OOOOO1NN2N2C3C3C3C3C3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s8;s8s9;;s8s12;s9s12;s3s10;s11s15;s14;s6s7s12;s4;s5;s6;s19;s20;s21;s13;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:2.6041,1.973,1.2452;3.1226,.3787,.3279;2.2942,-.9792,.7013;4.5887,-.1722,.6079;3.0618,.3541,-1.2569;-4.2927,.9118,-1.4012;-5.662,-.6691,-.6251;-1.0129,-.7296,.099;-2.2283,-2.4606,1.172;.2266,-.2664,-.0773;-1.0637,-1.8617,.9026;-3.3272,-.7963,-.1545;-2.1219,-.1994,-.4168;-3.3334,-1.9734,.6752;.9635,-1.0998,.6254;.2409,-2.1172,1.2631;-4.5861,-2.7112,1.0264;-4.5567,-.2103,-.7326;5.2811,.0739,1.8384;3.061,1.5477,-2.0521;-5.3883,1.595,-2.0146;6.2597,1.2129,1.6743;1.6564,1.9392,-2.4447;-4.8382,2.841,-2.6663;-1.9926,.6857,-1.0211;.6116,-2.9107,1.8864;-5.2999,-2.0725,1.5446;-5.0946,-3.0868,.1398;-4.3238,-3.5475,1.6689;5.7926,-.8573,2.0824;4.5755,.2896,2.6438;3.667,1.3134,-2.9273;3.5491,2.3644,-1.5152;-5.8666,.9431,-2.7492;-6.1389,1.8431,-1.261;6.9595,1.0187,.8619;6.8355,1.341,2.5913;5.7368,2.1469,1.4723;1.6949,2.7929,-3.1223;1.072,2.2181,-1.5699;1.1475,1.1215,-2.9534;-5.6483,3.3917,-3.1434;-4.372,3.5013,-1.9355;-4.1019,2.601,-3.433; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 353.2056609999998 AuxInfo=1/0/N:24,22,23,17,21,19,20,16,13,14,12,11,15,18,9,10,8,7,6,4,5,3,2,1/E:(2,3)(6,7)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,23.4,24.1/rA:44nS1P4OOOOO1NN2N2C3C3C3C3C3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s8;s8s9;;s8s12;s9s12;s3s10;s11s15;s14;s6s7s12;s4;s5;s6;s19;s20;s21;s13;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:2.6041,1.973,1.2452;3.1226,.3787,.3279;2.2942,-.9792,.7013;4.5887,-.1722,.6079;3.0618,.3541,-1.2569;-4.2927,.9118,-1.4012;-5.662,-.6691,-.6251;-1.0129,-.7297,.099;-2.2283,-2.4606,1.172;.2266,-.2664,-.0773;-1.0637,-1.8617,.9026;-3.3272,-.7963,-.1545;-2.1219,-.1994,-.4168;-3.3334,-1.9734,.6752;.9635,-1.0998,.6254;.2409,-2.1172,1.2631;-4.5861,-2.7112,1.0264;-4.5567,-.2102,-.7326;5.2811,.0739,1.8384;3.061,1.5477,-2.0521;-5.3883,1.595,-2.0146;6.2597,1.2129,1.6743;1.6564,1.9392,-2.4447;-4.8382,2.841,-2.6663;-1.9926,.6857,-1.0211;.6116,-2.9107,1.8864;-5.2999,-2.0725,1.5446;-5.0946,-3.0868,.1398;-4.3238,-3.5475,1.6689;5.7926,-.8573,2.0824;4.5755,.2896,2.6438;3.667,1.3134,-2.9273;3.5491,2.3644,-1.5152;-5.8666,.9431,-2.7492;-6.1389,1.8431,-1.261;6.9595,1.0187,.8619;6.8355,1.341,2.5913;5.7368,2.1469,1.4723;1.6949,2.7929,-3.1223;1.072,2.2181,-1.5699;1.1475,1.1215,-2.9534;-5.6483,3.3917,-3.1434;-4.372,3.5013,-1.9355;-4.1019,2.601,-3.433; -1825.68930455 2476.18177585 -4301.87108040 -7428.56530781 3126.69422740 -3645.46865177 1819.77934721 2.00324762 98.000009015925 98.000009015925 196.000018031849 -138.297876297626 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2419.2170 -2103.3906 -524.8983 -524.8826 -524.3444 -524.3100 -523.1519 -395.6279 -393.1274 -392.7254 -283.6067 -282.4879 -282.0438 -281.9633 -281.7548 -281.5189 -281.3892 -281.3830 -280.7096 -279.8166 -279.6451 -279.4645 -279.4569 -279.3673 -217.8030 -184.5959 -162.1140 -161.9560 -161.9473 -134.3451 -134.3241 -134.2896 -33.8645 -33.7310 -33.0450 -32.1175 -31.6286 -31.2816 -29.5651 -27.4560 -25.6640 -25.0122 -24.6216 -24.1789 -23.8776 -23.1217 -23.0556 -21.8944 -21.1123 -20.9775 -20.3253 -20.2534 -20.0479 -19.2872 -18.7641 -18.0583 -17.7479 -17.2689 -17.0019 -16.9130 -16.6762 -16.3446 -16.2060 -15.9030 -15.8552 -15.6836 -15.2786 -14.9352 -14.8970 -14.7088 -14.6259 -14.3189 -14.1083 -13.9890 -13.8308 -13.7097 -13.6048 -13.3168 -13.2166 -13.1687 -12.9934 -12.8611 -12.5697 -12.5330 -12.4527 -11.9645 -11.8471 -11.6957 -11.5061 -11.3852 -11.2347 -11.0286 -10.5686 -10.0734 -9.4454 -9.2093 -9.0520 -8.5921 0.1892 0.8181 2.8815 3.0039 3.2568 3.4494 3.5341 3.5948 3.7179 3.7723 3.9827 4.0809 4.4070 4.4172 4.5328 4.6275 4.7402 4.7648 4.8195 4.8740 5.0619 5.0810 5.2525 5.3405 5.3906 5.4896 5.5510 5.6265 5.7603 5.8937 5.9375 6.0781 6.1703 6.3227 6.4025 6.5785 6.6494 6.8703 7.0478 7.2013 7.3954 7.5568 7.6123 7.6946 7.8421 8.0280 8.1983 8.2895 8.3096 8.4477 8.4750 8.5127 8.6616 8.7210 8.8677 8.9237 9.1620 9.3509 9.5277 9.5965 9.6696 9.7782 9.8404 9.8591 10.0081 10.1678 10.2358 10.3388 10.6052 10.7001 10.8519 10.9932 11.1887 11.4040 11.6959 11.8538 11.9143 12.0127 12.1559 12.3419 12.4108 12.4622 12.5898 12.7498 12.7918 12.8610 12.9802 13.0945 13.1474 13.2227 13.3775 13.4165 13.5326 13.5469 13.5804 13.7200 13.7448 13.8965 13.9521 14.1403 14.1941 14.4104 14.5166 14.5768 14.6300 14.8267 14.8498 14.9161 15.0072 15.0909 15.1638 15.2770 15.2966 15.4094 15.4741 15.5244 15.6015 15.8205 15.8769 15.9741 16.0988 16.2390 16.4543 16.4893 16.7333 17.0056 17.0376 17.2739 17.3415 17.5446 17.5614 17.6808 17.9060 17.9760 18.1752 18.3545 18.4822 18.4974 18.5753 18.7486 18.9436 19.1300 19.3175 19.4610 19.6818 19.8166 19.8757 19.9485 20.1132 20.2432 20.4789 20.6369 20.8276 21.1152 21.3991 21.4605 21.6134 21.6873 21.7916 21.9199 22.0727 22.1755 22.5031 22.6226 22.6967 22.9168 22.9212 23.2191 23.3852 23.4359 23.4658 23.5856 23.7992 23.8230 24.0170 24.0734 24.2403 24.3992 24.5538 24.8371 25.1373 25.2769 25.3945 25.6839 25.8353 25.9234 26.0063 26.3159 26.3976 26.5587 26.6623 26.9447 27.0024 27.2104 27.3359 27.3959 27.4781 27.5323 27.6158 27.6933 27.7605 27.8239 28.0208 28.1880 28.3900 28.4688 28.5162 28.7432 28.9580 29.1183 29.3795 29.5512 29.6865 29.8060 29.9819 30.0503 30.1757 30.5401 30.7281 30.7747 30.9470 30.9850 31.3162 31.4345 31.6520 31.8006 31.9243 32.1168 32.2320 32.3640 32.4867 32.6803 32.7839 32.9091 33.1613 33.2556 33.3174 33.6126 33.7837 33.8555 34.1830 34.3385 34.5177 34.5316 34.7548 34.8259 34.9248 35.1291 35.2656 35.4728 35.5366 35.8759 36.1547 36.4674 36.6032 36.6587 37.0058 37.1736 37.3870 37.4609 37.5093 37.6284 37.9471 38.1682 38.4802 38.6884 38.8619 39.0531 39.2097 39.7834 39.8391 40.0219 40.1614 40.1902 40.3140 40.3592 40.5891 40.6306 40.7406 40.8133 40.9467 40.9698 41.0847 41.2830 41.4316 41.5194 41.5702 41.6922 41.7792 41.8577 41.9278 41.9693 42.0893 42.1546 42.4853 42.5439 42.6402 42.7120 42.9571 43.1411 43.2393 43.3792 43.4225 43.5851 43.6794 43.8789 43.9645 44.2392 44.4929 44.5832 44.7380 44.8650 44.9508 45.1345 45.2304 45.3137 45.4838 45.5557 45.6610 45.7611 45.8463 45.9755 46.2501 46.3721 46.4390 46.4900 46.7519 46.7737 47.1352 47.2044 47.4217 47.5838 47.8180 48.1178 48.3836 48.6633 48.8150 49.2502 49.5525 49.7480 49.8648 50.0891 50.1410 50.4402 50.5519 50.7571 51.0327 51.1262 51.5419 51.6879 51.8439 52.0615 52.4574 52.6258 52.8735 53.3667 53.4683 53.6414 53.9714 54.3092 54.3350 54.7990 55.3438 55.4693 55.9439 56.1506 56.2292 56.5262 56.6054 56.8063 56.9494 57.0210 57.2905 57.5302 57.7481 57.9317 57.9883 58.3631 58.6897 58.9583 59.0871 59.3264 59.4045 59.6730 59.7106 60.1253 60.2612 60.3265 60.6909 60.9492 61.1713 61.5308 61.6721 61.8234 62.1494 62.3324 62.5186 62.7682 63.2379 63.5137 63.8131 64.0304 64.3090 64.5393 64.9198 65.0734 65.4546 65.5425 65.7531 66.0520 66.3482 66.4587 66.6354 67.0179 67.2545 67.5475 67.9801 68.3298 68.3865 68.9169 69.1963 69.5375 69.6057 69.7838 70.2999 70.6712 70.7421 71.0084 71.0635 71.3105 71.3543 71.4863 71.6366 71.6945 71.9089 72.0535 72.2233 72.5197 72.8035 72.8518 73.1518 73.3068 73.4311 73.5436 73.9565 74.3476 74.6379 74.9496 75.1350 75.1816 75.4499 75.8139 76.1549 76.3830 76.5395 76.6560 76.9394 77.0370 77.1638 77.4231 77.8040 77.8619 78.0739 78.2484 78.6009 78.7437 78.8095 78.9211 78.9489 79.0208 79.3559 79.4927 79.7431 79.9632 80.0900 80.2396 80.4657 80.6179 80.7193 80.8406 81.0176 81.0660 81.1459 81.4211 81.6514 81.6878 81.8937 82.0263 82.3450 82.6290 82.7259 82.8424 83.0915 83.2339 83.2872 83.3676 83.5329 83.7143 84.0420 84.1205 84.2035 84.2988 84.3651 84.5547 84.6026 84.8589 84.9865 85.3297 85.4526 85.7929 85.8646 86.1083 86.1849 86.2876 86.3203 86.4162 86.6829 86.7843 86.8777 86.9203 86.9562 87.0930 87.2014 87.4212 87.5196 87.6697 87.8679 87.9881 88.2018 88.3313 88.5557 88.7142 89.0192 89.1589 89.2122 89.4332 89.5203 89.6422 89.8009 90.0321 90.2878 90.3876 90.4366 90.4818 90.6056 91.0680 91.1296 91.2475 91.5202 91.6905 91.9532 92.1133 92.4143 92.6296 92.8086 92.8759 93.0036 93.0576 93.2239 93.4263 93.6523 93.9086 94.0307 94.1259 94.2486 94.3518 94.5743 94.8281 95.1589 95.2539 95.3961 95.6262 95.9677 96.1201 96.2229 96.4451 96.6372 97.1826 97.4533 97.6010 97.6736 97.7620 97.7875 97.8732 98.3835 98.7315 98.8691 98.9010 98.9483 99.1266 99.3938 99.4430 99.8001 100.1721 100.3002 100.4589 100.5030 100.6412 100.7907 100.8746 100.9803 101.1478 101.3152 101.6386 101.8933 101.9714 102.2710 102.5951 102.8045 103.0563 103.1109 103.1752 103.3407 103.6346 104.1525 104.3124 104.6852 105.1048 105.1698 105.4036 105.6572 105.7469 105.7857 106.0895 106.1401 106.3494 106.5039 106.7322 106.8277 107.0093 107.0454 107.2532 107.3874 107.5349 108.0068 108.0533 108.2578 108.4610 108.5387 108.7327 108.7925 109.0403 109.0935 109.1807 109.6203 109.8045 110.1545 110.2302 110.5713 110.6946 110.8096 110.8582 110.9950 111.0356 111.3224 111.3787 111.5810 111.6892 112.0124 112.2073 112.5114 112.7892 112.8145 112.8611 113.0059 113.2971 113.3883 113.6760 113.7558 113.8321 114.0269 114.0457 114.0857 114.4734 114.6289 114.6820 114.8339 114.9776 115.3302 115.5617 115.6513 115.7771 116.4204 116.6635 117.0627 117.3213 117.3415 117.7076 118.0237 118.2422 118.2691 118.6419 118.7354 118.9347 118.9790 119.3794 119.5084 119.6110 119.8888 120.2811 120.7759 121.0793 121.1198 121.1833 121.3196 121.5551 121.8145 122.1115 122.2863 122.4546 122.8042 122.9549 123.3620 123.7143 123.8194 123.9683 124.8792 125.7395 126.0276 126.1962 126.3654 126.7972 126.9398 127.1027 127.3727 127.9390 128.0162 128.1853 128.4817 128.6099 129.1520 129.1768 129.4170 129.8830 130.2592 130.3378 130.7667 131.2339 131.5174 131.9077 132.7539 132.9632 133.1043 133.1510 133.2077 133.3486 133.4361 133.5213 133.5989 133.8204 134.1030 134.3770 134.4412 134.6523 134.7242 134.9181 135.1916 135.3864 136.0267 136.0980 136.2089 136.8873 137.5656 137.5957 137.8367 138.1396 138.4185 138.7220 139.3270 139.7068 140.0229 140.1357 140.1744 141.0794 141.1738 141.5195 141.7446 141.8359 142.6804 142.8070 142.9166 143.0384 143.0815 143.3821 143.4631 143.6133 143.8494 143.9273 143.9411 144.1904 144.3591 144.4369 144.9163 145.1513 145.4737 145.9480 146.3574 147.0899 147.1432 147.2716 147.3493 147.4208 147.5423 147.6371 147.7861 147.8921 147.9561 148.0346 148.2143 148.2211 148.3398 148.5224 148.6323 148.7456 149.0600 149.8300 149.9874 150.2247 150.3360 150.4827 150.5297 150.6626 150.7532 151.0511 151.2933 151.7203 151.8196 152.1791 152.2399 152.3991 152.7105 152.8685 153.3617 153.4313 153.6704 154.0135 154.0251 154.3602 154.6098 154.9526 155.0202 155.4594 155.7969 156.3084 156.6015 156.6350 156.7444 156.8681 157.0097 157.3845 157.7335 157.8027 157.9185 158.1121 158.2896 158.7577 160.2747 161.1074 161.6907 161.7686 161.9887 162.3427 162.8251 163.1774 163.4628 164.5506 165.2018 166.3499 167.7402 168.0756 168.4691 168.9365 169.4845 171.7387 172.3434 172.3882 173.1646 173.3693 174.2786 175.9138 176.4433 178.0860 178.8220 179.1344 179.7606 181.5796 182.3146 182.5289 183.1143 183.4275 184.9058 186.1078 186.8261 187.4663 187.5441 187.6458 187.7938 188.1824 188.4287 189.4715 190.1844 190.4996 191.7550 191.7836 192.0648 193.4667 194.4165 196.1063 196.3957 197.3224 197.6852 199.1274 199.8389 200.8615 202.5603 203.6449 206.2237 207.0417 216.8361 228.5032 232.0911 247.3424 248.8063 259.1843 443.6483 524.6231 626.9731 631.3703 634.3156 636.8389 636.9069 637.0489 639.4174 641.1021 642.7809 645.7814 646.2465 646.6931 646.9052 651.4650 883.5618 890.8327 904.6280 1199.2048 1203.5270 1204.1980 1206.7955 1210.4318 -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 S P O O O O O 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 H H -0.390551 0.717483 -0.299648 -0.315359 -0.305546 -0.283010 -0.369142 0.161939 -0.286458 -0.372188 0.182875 -0.147177 0.052292 0.146263 0.330633 -0.282708 -0.230344 0.421922 0.024862 0.029884 0.030143 -0.225534 -0.223416 -0.238950 0.150827 0.138307 0.096147 0.097011 0.103150 0.093958 0.081267 0.094534 0.078132 0.091179 0.090245 0.085353 0.080669 0.081062 0.087470 0.085477 0.082010 0.084876 0.086667 0.083394 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 S P O O O O O 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 H H 16.3906 14.2825 8.2996 8.3154 8.3055 8.2830 8.3691 6.8381 7.2865 7.3722 5.8171 6.1472 5.9477 5.8537 5.6694 6.2827 6.2303 5.5781 5.9751 5.9701 5.9699 6.2255 6.2234 6.2389 0.8492 0.8617 0.9039 0.9030 0.8969 0.9060 0.9187 0.9055 0.9219 0.9088 0.9098 0.9146 0.9193 0.9189 0.9125 0.9145 0.9180 0.9151 0.9133 0.9166 16.0000 15.0000 8.0000 8.0000 8.0000 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 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 -0.3906 0.7175 -0.2996 -0.3154 -0.3055 -0.2830 -0.3691 0.1619 -0.2865 -0.3722 0.1829 -0.1472 0.0523 0.1463 0.3306 -0.2827 -0.2303 0.4219 0.0249 0.0299 0.0301 -0.2255 -0.2234 -0.2389 0.1508 0.1383 0.0961 0.0970 0.1031 0.0940 0.0813 0.0945 0.0781 0.0912 0.0902 0.0854 0.0807 0.0811 0.0875 0.0855 0.0820 0.0849 0.0867 0.0834 2.0248 5.5141 2.2103 2.1322 2.1282 2.1067 2.1403 3.4366 3.1433 2.8204 4.0607 3.7292 4.0326 3.9261 4.0716 3.8951 3.9179 4.1647 3.8943 3.8965 3.8702 3.9118 3.8903 3.9533 1.0248 1.0113 1.0068 1.0071 1.0191 0.9951 1.0147 0.9949 1.0163 0.9982 0.9989 1.0045 1.0122 1.0248 1.0122 1.0211 1.0091 1.0096 1.0043 1.0044 2.0248 5.5141 2.2103 2.1322 2.1282 2.1067 2.1403 3.4366 3.1433 2.8204 4.0607 3.7292 4.0326 3.9261 4.0716 3.8951 3.9179 4.1647 3.8943 3.8965 3.8702 3.9118 3.8903 3.9533 1.0248 1.0113 1.0068 1.0071 1.0191 0.9951 1.0147 0.9949 1.0163 0.9982 0.9989 1.0045 1.0122 1.0248 1.0122 1.0211 1.0091 1.0096 1.0043 1.0044 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.8358 1.0688 1.2179 1.2075 1.0677 0.8690 0.8790 1.1870 0.8750 1.9879 1.0042 1.0766 1.2884 1.3568 1.6412 0.1117 1.5366 1.4356 1.5447 1.1736 0.9888 0.9473 0.9707 1.3358 0.9819 0.9758 0.9741 0.9984 0.9730 0.9814 0.9855 0.9717 0.9840 0.9904 0.9720 0.9846 0.9848 0.9878 0.9868 0.9797 0.9866 0.9791 0.9853 0.9897 0.9889 0.9894 0 1 1 2 1 3 1 4 2 14 3 18 4 19 5 17 5 20 6 17 7 9 7 10 7 12 8 10 8 13 9 10 9 14 10 15 11 12 11 13 11 17 12 24 13 16 14 15 15 25 16 26 16 27 16 28 18 21 18 29 18 30 19 22 19 31 19 32 20 23 20 33 20 34 21 35 21 36 21 37 22 38 22 39 22 40 23 41 23 42 23 43 -0.019689396 -1825.708993950139 -3.78638 3.86465 0.07828 13.17604 -12.44150 0.73454 -10.17055 9.28957 -0.88098 1.14969 2.92229