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:3.4075,.6473,1.7988;3.3076,.0273,-.0074;1.9309,.3625,-.8031;3.4136,-1.54,-.2545;4.3556,.6112,-1.0483;-5.1594,.9489,-1.2451;-6.0032,-.4181,.3022;-1.3762,.1236,-.3487;-1.9954,-1.2507,1.4828;-.3103,.5945,-.9994;-1.0469,-.6983,.7189;-3.6404,-.1811,.1097;-2.6501,.3797,-.6532;-3.2521,-1.0202,1.2148;.7019,.0659,-.3449;.3292,-.7506,.7355;-4.2416,-1.6714,2.129;-5.0539,.0826,-.2384;4.1051,-2.4145,.6467;4.7556,1.9913,-1.0136;-6.4736,1.2682,-1.7097;5.6068,-2.2759,.5487;6.1307,2.1253,-.4028;-6.3285,2.2582,-2.8403;-2.8171,1.0249,-1.5025;.9466,-1.2749,1.4416;-4.89,-2.3643,1.5947;-3.6941,-2.2144,2.8948;-4.8946,-.9419,2.6059;3.7839,-3.4155,.3622;3.7666,-2.2268,1.6686;4.0313,2.5915,-.4579;4.743,2.3306,-2.0491;-6.9792,.3593,-2.0437;-7.0639,1.6873,-.8919;5.9411,-1.2998,.9;5.9546,-2.4173,-.4737;6.0815,-3.0312,1.1757;6.863,1.5228,-.9396;6.1222,1.82,.6428;6.453,3.1659,-.4479;-7.3144,2.5252,-3.2199;-5.8395,3.1743,-2.5102;-5.7551,1.8409,-3.6677; 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 2434.1228183255 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 2.406e-05 Time for diagonalization 0.387 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.182 sec Total time needed 0.574 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:3.4075,.6473,1.7988;3.3076,.0273,-.0074;1.9309,.3625,-.8031;3.4136,-1.54,-.2545;4.3556,.6112,-1.0483;-5.1594,.9489,-1.2451;-6.0032,-.4181,.3022;-1.3762,.1236,-.3487;-1.9954,-1.2507,1.4828;-.3102,.5945,-.9994;-1.0469,-.6983,.7189;-3.6404,-.1811,.1097;-2.6501,.3797,-.6532;-3.2521,-1.0202,1.2148;.7019,.0659,-.3449;.3292,-.7506,.7355;-4.2416,-1.6714,2.129;-5.0539,.0826,-.2384;4.1051,-2.4145,.6467;4.7556,1.9913,-1.0136;-6.4736,1.2682,-1.7097;5.6068,-2.2759,.5487;6.1307,2.1253,-.4028;-6.3285,2.2582,-2.8403;-2.8171,1.0249,-1.5025;.9466,-1.2749,1.4416;-4.89,-2.3643,1.5947;-3.6941,-2.2144,2.8948;-4.8946,-.9419,2.6059;3.7839,-3.4155,.3622;3.7666,-2.2268,1.6686;4.0313,2.5915,-.4579;4.743,2.3306,-2.0491;-6.9792,.3593,-2.0437;-7.0639,1.6873,-.8919;5.9411,-1.2998,.9;5.9546,-2.4173,-.4737;6.0815,-3.0312,1.1757;6.863,1.5228,-.9396;6.1222,1.82,.6428;6.453,3.1659,-.4478;-7.3144,2.5252,-3.2199;-5.8395,3.1743,-2.5102;-5.7551,1.8409,-3.6677; 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:3.4075,.6473,1.7988;3.3076,.0273,-.0074;1.9309,.3625,-.8031;3.4136,-1.54,-.2545;4.3556,.6112,-1.0483;-5.1594,.9489,-1.2451;-6.0032,-.4181,.3022;-1.3762,.1236,-.3487;-1.9954,-1.2507,1.4828;-.3103,.5945,-.9994;-1.0469,-.6983,.7189;-3.6404,-.1811,.1097;-2.6501,.3797,-.6532;-3.2521,-1.0202,1.2148;.7019,.0659,-.3449;.3292,-.7506,.7355;-4.2416,-1.6714,2.129;-5.0539,.0826,-.2384;4.1051,-2.4145,.6467;4.7556,1.9913,-1.0136;-6.4736,1.2682,-1.7097;5.6068,-2.2759,.5487;6.1307,2.1253,-.4028;-6.3285,2.2582,-2.8403;-2.8171,1.0249,-1.5025;.9466,-1.2749,1.4416;-4.89,-2.3643,1.5947;-3.6941,-2.2144,2.8948;-4.8946,-.9419,2.6059;3.7839,-3.4155,.3622;3.7666,-2.2268,1.6686;4.0313,2.5915,-.4579;4.743,2.3306,-2.0491;-6.9792,.3593,-2.0437;-7.0639,1.6873,-.8919;5.9411,-1.2998,.9;5.9546,-2.4173,-.4737;6.0815,-3.0312,1.1757;6.863,1.5228,-.9396;6.1222,1.82,.6428;6.453,3.1659,-.4479;-7.3144,2.5252,-3.2199;-5.8395,3.1743,-2.5102;-5.7551,1.8409,-3.6677; -1825.68965901 2434.12281833 -4259.81247733 -7344.24305196 3084.43057462 -3645.44955284 1819.75989383 2.00325854 98.000062280314 98.000062280314 196.000124560627 -138.293401668614 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 -2419.3390 -2103.4796 -524.9184 -524.8476 -524.5238 -524.4723 -523.1089 -395.5557 -393.0341 -392.6777 -283.5642 -282.4659 -281.9853 -281.8851 -281.6967 -281.5178 -281.5021 -281.4838 -280.6679 -279.7799 -279.6275 -279.6239 -279.5561 -279.4227 -217.9255 -184.6910 -162.2344 -162.0777 -162.0726 -134.4413 -134.4203 -134.3824 -33.8262 -33.7358 -33.0564 -32.1660 -31.7837 -31.2404 -29.5127 -27.4048 -25.6536 -24.9245 -24.6608 -24.1523 -24.0417 -23.2827 -22.9672 -21.8617 -21.1768 -21.0320 -20.4883 -20.3512 -20.0112 -19.0576 -18.7066 -17.9690 -17.6086 -17.4209 -16.9136 -16.8352 -16.6314 -16.5688 -16.2672 -16.0748 -15.9483 -15.7983 -15.2555 -15.1470 -14.8596 -14.6429 -14.5504 -14.3476 -14.1140 -14.0551 -13.9680 -13.7517 -13.6710 -13.3440 -13.3314 -13.1304 -13.0434 -12.8187 -12.6966 -12.5288 -12.4043 -11.9927 -11.7513 -11.6680 -11.5832 -11.5208 -11.2600 -11.1942 -10.5267 -10.0174 -9.4956 -9.3480 -9.0737 -8.5507 0.2341 0.8819 2.9843 3.0226 3.1980 3.3802 3.5056 3.5767 3.6630 3.7945 3.8440 4.1117 4.1362 4.3883 4.5443 4.5536 4.6685 4.8198 4.8463 4.9393 4.9995 5.1724 5.1980 5.2907 5.4240 5.4921 5.5425 5.6713 5.6933 5.8496 5.9556 6.1719 6.2182 6.3431 6.4899 6.5457 6.8267 7.0379 7.1132 7.2456 7.3735 7.4833 7.5136 7.7899 7.9522 8.0074 8.2070 8.2411 8.3282 8.4031 8.4943 8.6000 8.6536 8.7360 8.8045 8.9228 9.0840 9.1758 9.3823 9.4964 9.6504 9.7615 9.7960 9.8942 9.9456 10.0234 10.1283 10.4741 10.5825 10.8295 10.9069 11.1190 11.2084 11.3552 11.5605 11.8678 11.9083 11.9385 12.2177 12.2324 12.3601 12.4213 12.6146 12.8823 12.9541 12.9902 13.1077 13.1736 13.2131 13.2843 13.3781 13.4418 13.5576 13.5679 13.6805 13.7530 13.7702 14.0122 14.0375 14.1621 14.3551 14.3784 14.4148 14.5657 14.6583 14.7550 14.8035 14.8618 14.9707 15.0763 15.1736 15.1999 15.2641 15.3131 15.4433 15.5191 15.6446 15.7168 15.7705 15.9618 16.1096 16.1957 16.4748 16.5604 16.7903 17.0079 17.0631 17.1178 17.3290 17.4259 17.6208 17.6427 17.9153 17.9827 18.1812 18.2632 18.5386 18.7299 18.8272 18.9048 19.0410 19.1614 19.2411 19.3396 19.4535 19.6034 19.6929 19.8344 20.0293 20.1382 20.4498 20.5743 20.7085 20.9043 21.0392 21.1743 21.3105 21.5274 21.5939 21.8147 22.1268 22.2713 22.3471 22.4799 22.8412 23.0019 23.0389 23.1887 23.2603 23.4409 23.7130 23.7418 23.8169 23.9798 24.0981 24.2133 24.3758 24.4046 24.5428 24.6307 24.9503 25.0842 25.1761 25.2855 25.3456 25.6981 25.9363 26.0679 26.3192 26.5101 26.6121 26.7423 26.7845 27.1065 27.2070 27.2870 27.4181 27.4480 27.5402 27.5879 27.9131 27.9464 28.1121 28.3284 28.4278 28.4578 28.6331 28.8981 29.1424 29.2137 29.4139 29.6853 29.7231 30.0687 30.0958 30.1597 30.3453 30.7016 30.7824 30.8598 31.0421 31.1650 31.2970 31.4376 31.5764 31.6219 31.8644 31.9624 32.1295 32.3228 32.5447 32.7462 32.8405 32.9809 33.1309 33.2453 33.3095 33.4659 33.5354 33.8190 33.9061 34.2251 34.2445 34.5616 34.6116 34.6190 34.8499 34.9626 35.2161 35.3971 35.6670 35.8839 36.1243 36.2541 36.5993 36.7711 36.9409 37.1287 37.3301 37.3704 37.6230 37.7024 38.0133 38.1762 38.3878 38.5799 38.8495 39.2851 39.5017 39.6333 39.8206 39.9764 40.1112 40.3541 40.4807 40.5265 40.6095 40.6284 40.7175 40.7612 40.8240 41.0510 41.0896 41.2324 41.3067 41.5185 41.5774 41.7297 41.7833 41.8634 41.9604 42.0396 42.1366 42.2771 42.3493 42.5508 42.7260 42.8169 43.0971 43.1731 43.2825 43.3297 43.4458 43.5338 43.8086 43.9735 44.1209 44.3884 44.4492 44.5882 44.7563 44.7802 44.7938 45.0046 45.1758 45.2653 45.4065 45.4877 45.5361 45.6354 45.8347 45.9354 46.1831 46.2078 46.3309 46.6273 46.6960 46.9126 47.0719 47.3803 47.6083 47.8123 47.9430 48.0983 48.2763 48.3276 48.7118 49.1342 49.6223 49.7045 49.9840 50.0740 50.2733 50.3377 50.4800 50.8390 51.1012 51.1934 51.4256 51.6554 51.8853 52.0974 52.4627 52.7763 53.2989 53.3624 53.4277 53.5471 53.8452 53.9032 54.5526 54.9277 55.1601 55.7326 55.8128 55.9613 56.0738 56.5189 56.6106 56.6305 56.8918 56.9634 57.0990 57.7024 57.7642 57.9082 58.0390 58.3549 58.7170 58.8413 59.1182 59.1651 59.3723 59.6383 59.8517 60.1437 60.2363 60.3341 60.6530 60.8655 61.0256 61.1896 61.5250 61.8053 62.2267 62.3192 62.7788 63.2020 63.3133 63.5557 64.0205 64.1961 64.2749 64.8073 64.8971 65.2562 65.3940 65.5139 65.6367 66.1617 66.2945 66.3919 66.8341 67.0956 67.1777 67.3300 67.5070 68.1165 68.5766 68.7603 68.8831 69.4974 69.6594 70.1706 70.2559 70.4502 70.7381 70.9502 71.1678 71.3129 71.3857 71.3992 71.7202 71.8148 71.8764 72.1708 72.4161 72.5550 72.6239 72.8207 72.9622 73.1551 73.3249 73.4537 73.9208 74.0457 74.2397 74.7021 74.8707 75.0377 75.1499 75.5371 76.1339 76.4048 76.5280 76.6481 76.7647 77.0787 77.1664 77.4099 77.5638 77.8070 78.0360 78.1647 78.4948 78.7075 78.8445 78.8955 79.0086 79.1996 79.2464 79.5100 79.8087 80.1427 80.2073 80.3779 80.4730 80.6157 80.6775 80.8017 80.9841 81.0547 81.1599 81.2320 81.7273 81.8546 81.9807 82.1894 82.3064 82.6022 82.7718 82.8629 82.8910 83.0275 83.2748 83.3862 83.5597 83.7018 83.7966 84.1578 84.2603 84.3823 84.4650 84.5886 84.5934 84.9299 85.0287 85.4335 85.5270 85.5867 85.8727 85.9694 86.0367 86.1609 86.3053 86.5585 86.6751 86.8094 86.8724 86.9282 87.0258 87.1456 87.1910 87.4384 87.6905 87.8104 87.9886 88.1680 88.4018 88.4465 88.5882 88.6632 88.8723 89.1578 89.3362 89.3851 89.5812 89.6120 89.9516 90.0755 90.1713 90.2241 90.3492 90.4037 90.5864 91.0642 91.1062 91.2300 91.5451 91.8525 91.8873 92.1669 92.2013 92.5886 92.6473 92.8615 93.0907 93.1475 93.3127 93.5265 93.6358 93.8538 94.0733 94.1696 94.3216 94.5062 94.6405 94.7135 95.0733 95.4361 95.5435 95.7262 95.9062 95.9241 96.4663 96.5912 96.9436 97.0339 97.1553 97.4457 97.4969 97.7884 97.8256 97.9434 98.3611 98.6615 98.7924 98.8451 98.9723 99.1186 99.4264 99.6831 99.9819 100.0692 100.4320 100.4652 100.5763 100.5968 100.7823 100.8982 101.0026 101.0616 101.3336 101.7481 101.8797 102.1270 102.3626 102.5106 102.5616 102.9099 103.1357 103.2465 103.7686 103.9046 104.5515 104.9494 104.9876 105.0973 105.1803 105.4164 105.4350 105.5263 105.8682 105.9461 106.1323 106.2934 106.5399 106.7036 106.7420 106.9206 107.1193 107.2931 107.4580 107.6165 107.9902 108.0596 108.3486 108.4776 108.5438 108.7529 108.8740 109.0586 109.1119 109.2656 109.7917 110.1570 110.2081 110.3130 110.5716 110.7399 110.7830 110.8647 110.8813 111.3206 111.4108 111.5280 111.6675 111.9412 112.0856 112.2348 112.3932 112.5915 112.8162 112.8455 112.8972 113.0715 113.2661 113.5729 113.6648 113.6979 113.8942 114.0635 114.1062 114.4317 114.5761 114.7836 114.8129 115.0450 115.3658 115.3996 115.6312 115.7965 116.5072 116.7721 117.0741 117.2810 117.3479 117.7204 117.9527 118.3203 118.4000 118.5739 118.6389 118.9016 119.0042 119.3917 119.5144 119.5539 119.6948 120.0044 120.4946 121.0357 121.1092 121.1477 121.1809 121.4957 121.8698 122.0329 122.2795 122.4638 122.7411 123.0401 123.5930 123.7736 123.9470 124.4809 124.9720 125.7604 126.0185 126.2597 126.3656 126.7816 126.8362 127.0103 127.4660 127.9039 128.0285 128.3415 128.4821 128.6736 129.1266 129.1683 129.2923 129.8976 130.2241 130.4020 130.8126 131.3261 131.7027 132.4350 132.8336 132.8880 133.1389 133.1679 133.2099 133.2460 133.3718 133.5391 133.6133 133.8524 133.9332 134.1523 134.4386 134.4809 134.7169 134.8771 134.9730 135.4055 136.0346 136.1475 136.4133 137.0510 137.4950 137.6462 137.8222 137.9632 138.2722 138.6833 139.1909 139.3431 140.0186 140.1764 140.2742 140.7756 141.0196 141.5419 141.6796 142.2979 142.3375 142.7346 142.8170 142.8814 143.0011 143.4212 143.4791 143.5647 143.6813 143.7686 143.8571 143.9470 144.3526 144.4699 144.6101 144.9830 145.6931 146.1108 146.4090 146.5466 147.0140 147.1616 147.2392 147.3654 147.4445 147.6771 147.7820 147.8415 147.9106 147.9358 148.0605 148.2034 148.2959 148.5488 148.5951 148.6784 148.9609 149.7538 149.9266 150.0746 150.1847 150.3644 150.4334 150.6591 150.7875 150.8372 151.2455 151.4601 151.9311 151.9954 152.1942 152.3229 152.6619 152.8940 153.2552 153.3117 153.4316 153.7928 153.8908 154.1670 154.6630 154.9979 155.1053 155.6761 155.8914 156.0317 156.4360 156.5433 156.6793 156.7227 156.9171 157.3477 157.6583 157.7907 157.8329 158.0274 158.1023 158.9452 160.3114 161.0644 161.3616 161.9174 162.0380 162.2634 162.8286 163.1067 163.3952 164.6754 165.3913 166.5191 167.8243 168.0835 168.1543 168.8063 169.6516 171.0917 171.9963 172.3366 173.0549 173.0828 173.4691 175.8065 176.5337 178.0454 178.8688 179.5518 179.9684 181.0580 181.7260 182.9744 183.2930 183.6988 184.8411 186.1626 186.4167 187.1134 187.3681 187.7679 187.8649 188.0196 188.6289 188.9362 189.9452 190.5190 191.0895 191.8729 192.0930 192.9914 194.3826 196.3986 196.4226 197.4103 197.8517 199.1695 199.7684 200.8919 202.1189 203.6065 206.2006 207.0701 216.5252 229.1743 232.0890 247.7576 248.9004 259.4104 445.4149 523.2555 627.0279 632.4578 634.1743 636.6445 636.7612 636.9190 638.9971 641.0086 643.0595 645.8061 646.1928 646.2640 646.7177 651.3752 883.6727 890.9036 903.9167 1199.1983 1203.1374 1204.8957 1206.9890 1210.3516 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 -0.379723 0.696694 -0.281558 -0.316288 -0.313504 -0.282657 -0.370286 0.149355 -0.281714 -0.321076 0.126167 -0.133150 0.039526 0.141866 0.285485 -0.215768 -0.233209 0.424681 0.023849 0.029266 0.030477 -0.226166 -0.233486 -0.237995 0.151418 0.113608 0.097291 0.103033 0.095403 0.099477 0.088635 0.085736 0.096913 0.090624 0.090196 0.077402 0.093139 0.085377 0.086780 0.084140 0.085456 0.084066 0.085896 0.084621 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 16.3797 14.3033 8.2816 8.3163 8.3135 8.2827 8.3703 6.8506 7.2817 7.3211 5.8738 6.1331 5.9605 5.8581 5.7145 6.2158 6.2332 5.5753 5.9762 5.9707 5.9695 6.2262 6.2335 6.2380 0.8486 0.8864 0.9027 0.8970 0.9046 0.9005 0.9114 0.9143 0.9031 0.9094 0.9098 0.9226 0.9069 0.9146 0.9132 0.9159 0.9145 0.9159 0.9141 0.9154 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 -0.3797 0.6967 -0.2816 -0.3163 -0.3135 -0.2827 -0.3703 0.1494 -0.2817 -0.3211 0.1262 -0.1331 0.0395 0.1419 0.2855 -0.2158 -0.2332 0.4247 0.0238 0.0293 0.0305 -0.2262 -0.2335 -0.2380 0.1514 0.1136 0.0973 0.1030 0.0954 0.0995 0.0886 0.0857 0.0969 0.0906 0.0902 0.0774 0.0931 0.0854 0.0868 0.0841 0.0855 0.0841 0.0859 0.0846 2.0347 5.5386 2.2138 2.1171 2.1304 2.1086 2.1380 3.4084 3.1523 2.7929 4.2410 3.7046 4.0501 3.9346 4.1617 3.9822 3.9162 4.1630 3.8873 3.8865 3.8700 3.9112 3.9120 3.9535 1.0295 1.0325 1.0071 1.0190 1.0070 0.9910 1.0105 1.0103 0.9959 0.9988 0.9986 1.0178 1.0065 1.0118 1.0032 1.0193 1.0132 1.0094 1.0045 1.0044 2.0347 5.5386 2.2138 2.1171 2.1304 2.1086 2.1380 3.4084 3.1523 2.7929 4.2410 3.7046 4.0501 3.9346 4.1617 3.9822 3.9162 4.1630 3.8873 3.8865 3.8700 3.9112 3.9120 3.9535 1.0295 1.0325 1.0071 1.0190 1.0070 0.9910 1.0105 1.0103 0.9959 0.9988 0.9986 1.0178 1.0065 1.0118 1.0032 1.0193 1.0132 1.0094 1.0045 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 1.8620 1.0863 1.1818 1.2116 1.0907 0.8790 0.8676 1.1893 0.8745 1.9850 0.9670 1.0845 1.2874 1.3695 1.6430 1.5828 1.5462 1.5402 1.1744 0.9885 0.9504 0.9694 1.3626 0.9210 0.9716 0.9997 0.9779 0.9699 0.9812 0.9874 0.9688 0.9864 0.9823 0.9717 0.9852 0.9844 0.9755 0.9879 0.9863 0.9877 0.9815 0.9872 0.9897 0.9891 0.9892 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 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 -0.019520143 -1825.709179152434 1.55584 -1.40922 0.14662 2.32867 -2.07863 0.25005 -4.33776 3.47616 -0.86160 0.90905 2.31063