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:2.8615,.4981,-2.0625;3.1754,.0838,-.2252;2.3153,-1.1996,.3447;2.956,1.2127,.8656;4.6175,-.4209,.2015;-4.2711,1.6055,-.1382;-5.6765,-.108,.1128;-1.0012,-.6156,.249;-2.2492,-2.6219,.4434;.252,-.1558,.2205;-1.0698,-1.9956,.3908;-3.3271,-.4985,.1864;-2.1064,.1225,.1415;-3.3525,-1.9293,.3499;.9815,-1.2482,.3305;.2367,-2.4292,.443;-4.6213,-2.7182,.4182;-4.5545,.3176,.0559;2.222,2.4208,.6186;5.391,-1.2757,-.6533;-5.371,2.5054,-.2993;1.4507,2.7749,1.8658;6.4582,-.482,-1.3677;-4.8038,3.8769,-.5756;-1.9633,1.1856,.02;.5947,-3.4378,.5438;-5.2464,-2.4063,1.2536;-5.2228,-2.5943,-.481;-4.3662,-3.7679,.5354;1.55,2.2891,-.2297;2.9405,3.2009,.3607;4.7501,-1.7875,-1.3755;5.8262,-2.033,-.0014;-6.006,2.1702,-1.1221;-5.9834,2.5061,.6053;.7227,2.0002,2.1001;.9154,3.7115,1.7091;2.1089,2.9062,2.7237;7.077,-1.1518,-1.9654;7.1061,.0358,-.6613;6.0112,.2521,-2.0366;-4.1841,4.2295,.2484;-4.2059,3.8869,-1.4865;-5.6196,4.5874,-.7057; 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 2480.9113238446 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 2.797e-05 Time for diagonalization 0.379 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.179 sec Total time needed 0.563 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:2.8615,.4981,-2.0625;3.1754,.0838,-.2252;2.3153,-1.1996,.3447;2.956,1.2127,.8656;4.6175,-.4209,.2015;-4.2711,1.6055,-.1382;-5.6765,-.108,.1128;-1.0012,-.6156,.249;-2.2492,-2.6219,.4434;.252,-.1558,.2205;-1.0698,-1.9956,.3908;-3.3271,-.4985,.1864;-2.1064,.1225,.1415;-3.3525,-1.9293,.3499;.9815,-1.2482,.3305;.2367,-2.4292,.443;-4.6213,-2.7182,.4182;-4.5545,.3176,.0559;2.222,2.4208,.6186;5.391,-1.2757,-.6533;-5.371,2.5054,-.2993;1.4507,2.7749,1.8658;6.4582,-.482,-1.3677;-4.8038,3.8769,-.5756;-1.9633,1.1856,.02;.5947,-3.4378,.5438;-5.2464,-2.4063,1.2536;-5.2228,-2.5943,-.481;-4.3662,-3.7679,.5354;1.55,2.2891,-.2297;2.9405,3.2009,.3607;4.7501,-1.7875,-1.3755;5.8262,-2.033,-.0014;-6.006,2.1702,-1.1221;-5.9834,2.5061,.6053;.7227,2.0002,2.1001;.9154,3.7115,1.7091;2.1089,2.9062,2.7237;7.077,-1.1518,-1.9654;7.1061,.0358,-.6613;6.0112,.2521,-2.0366;-4.1841,4.2295,.2484;-4.2059,3.8869,-1.4865;-5.6196,4.5874,-.7057; 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:2.8615,.4981,-2.0625;3.1754,.0838,-.2252;2.3153,-1.1996,.3447;2.956,1.2127,.8656;4.6175,-.4209,.2015;-4.2711,1.6055,-.1382;-5.6765,-.108,.1128;-1.0012,-.6156,.249;-2.2492,-2.6219,.4434;.252,-.1558,.2205;-1.0698,-1.9956,.3908;-3.3271,-.4985,.1864;-2.1064,.1225,.1415;-3.3525,-1.9293,.3499;.9815,-1.2482,.3305;.2367,-2.4292,.443;-4.6213,-2.7182,.4182;-4.5545,.3176,.0559;2.222,2.4208,.6186;5.391,-1.2757,-.6533;-5.371,2.5054,-.2993;1.4507,2.7749,1.8658;6.4582,-.482,-1.3677;-4.8038,3.8769,-.5756;-1.9633,1.1856,.02;.5947,-3.4378,.5438;-5.2464,-2.4063,1.2536;-5.2228,-2.5943,-.481;-4.3662,-3.7679,.5354;1.55,2.2891,-.2297;2.9405,3.2009,.3607;4.7501,-1.7875,-1.3755;5.8262,-2.033,-.0014;-6.006,2.1702,-1.1221;-5.9834,2.5061,.6053;.7227,2.0002,2.1001;.9154,3.7115,1.7091;2.1089,2.9062,2.7237;7.077,-1.1518,-1.9654;7.1061,.0358,-.6613;6.0112,.2521,-2.0366;-4.1841,4.2295,.2484;-4.2059,3.8869,-1.4865;-5.6196,4.5874,-.7057; -1825.69039530 2480.91132384 -4306.60171915 -7437.85067712 3131.24895797 -3645.46922732 1819.77883202 2.00324851 97.999968544228 97.999968544228 195.999937088457 -138.297424882985 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 -2419.1934 -2103.3735 -524.9327 -524.8483 -524.3535 -524.3246 -523.1946 -395.7021 -393.2125 -392.7759 -283.6521 -282.5325 -282.1134 -282.0286 -281.8091 -281.5534 -281.4069 -281.2937 -280.7709 -279.8532 -279.6926 -279.5022 -279.4759 -279.4283 -217.7794 -184.5806 -162.0902 -161.9312 -161.9248 -134.3319 -134.3093 -134.2709 -33.9088 -33.7355 -33.0783 -32.1371 -31.6272 -31.3247 -29.6186 -27.5075 -25.7115 -25.0491 -24.6634 -24.2407 -23.8794 -23.1633 -23.0091 -21.8990 -21.1497 -21.0011 -20.3323 -20.1553 -20.0718 -19.3384 -18.8098 -18.1638 -17.7822 -17.3504 -17.0592 -16.9659 -16.7227 -16.3727 -16.1968 -15.9257 -15.8600 -15.7737 -15.3335 -14.9701 -14.7976 -14.6502 -14.5550 -14.3569 -14.1582 -14.1335 -13.8825 -13.7435 -13.6408 -13.2902 -13.2154 -13.0620 -12.9888 -12.9013 -12.7667 -12.6030 -12.4992 -12.0009 -11.8380 -11.7782 -11.5573 -11.3498 -11.2766 -11.0160 -10.6136 -10.1409 -9.4900 -9.1828 -9.0612 -8.6337 0.1293 0.7553 2.8001 2.9602 3.2893 3.4217 3.4695 3.5424 3.6948 3.7506 4.0420 4.2183 4.3639 4.4477 4.4612 4.6568 4.7274 4.7496 4.7816 4.8856 4.9798 5.0638 5.2499 5.3699 5.4536 5.4725 5.5813 5.6165 5.7186 5.8219 5.9173 6.1390 6.1479 6.2866 6.3816 6.5633 6.7133 6.9108 7.1017 7.1465 7.4079 7.4517 7.5677 7.7808 7.8799 7.9786 8.0588 8.1806 8.2583 8.3141 8.4258 8.4946 8.6558 8.7056 8.7491 8.8008 9.0924 9.1829 9.4741 9.5228 9.6157 9.7061 9.7898 9.8892 10.0490 10.2760 10.3461 10.5441 10.5695 10.7725 10.8548 11.1091 11.3166 11.4258 11.4887 11.5879 11.8316 11.9747 12.0433 12.2482 12.2962 12.4556 12.5695 12.7333 12.8273 12.8849 13.0170 13.1748 13.2219 13.2852 13.2975 13.3851 13.4876 13.5976 13.6670 13.6884 13.8421 13.9761 13.9989 14.1118 14.3064 14.3769 14.4788 14.5095 14.5619 14.7034 14.7999 14.8316 14.9342 15.0198 15.1536 15.2443 15.3293 15.3369 15.3654 15.5688 15.6483 15.7550 15.9484 16.0325 16.1276 16.1862 16.4240 16.5398 16.5662 16.7565 17.0770 17.2234 17.4389 17.5491 17.6738 17.7245 17.8237 17.9456 18.1381 18.2679 18.3507 18.5069 18.6695 18.8009 19.0480 19.1162 19.3124 19.4362 19.6433 19.6983 19.7719 19.9332 20.0383 20.1725 20.3537 20.5289 20.7028 20.8339 21.0853 21.1366 21.4506 21.5374 21.6841 21.8012 22.0278 22.1831 22.5474 22.6203 22.7272 22.9104 23.0085 23.1574 23.3733 23.4571 23.6168 23.6944 23.8584 23.9147 24.1142 24.1840 24.2321 24.6231 24.6739 24.7402 24.9923 25.2766 25.3823 25.6895 25.7208 25.8455 26.1616 26.3403 26.4257 26.5176 26.7102 26.8136 26.9390 26.9913 27.0461 27.1620 27.3258 27.3780 27.4643 27.6086 27.8112 27.8730 28.0069 28.1619 28.2368 28.3928 28.6066 28.9048 28.9451 29.2599 29.3489 29.6014 29.6893 29.8075 29.9001 30.0443 30.1688 30.6372 30.6559 30.8414 30.9183 30.9738 31.3929 31.5992 31.7173 31.8146 31.9283 32.1819 32.3182 32.3928 32.4412 32.5661 32.8077 32.9789 33.0653 33.2137 33.2514 33.6114 33.8766 33.9585 34.2325 34.3123 34.4556 34.5317 34.6050 34.8291 34.9590 35.0751 35.1971 35.4596 35.6759 35.8326 36.0775 36.2789 36.3196 36.7084 36.7910 37.1387 37.2316 37.4608 37.4817 37.8487 38.0653 38.3987 38.5807 38.6490 38.9444 39.1091 39.2561 39.5960 39.7904 39.9616 40.1477 40.3204 40.3615 40.5167 40.5525 40.6414 40.8015 40.8509 40.9325 41.0329 41.1955 41.2456 41.3713 41.4313 41.5123 41.6914 41.7150 41.8639 41.9538 42.0378 42.1736 42.1977 42.3102 42.4229 42.6690 42.8752 42.9661 43.1244 43.1783 43.2336 43.3856 43.5213 43.7524 43.9305 44.1088 44.1792 44.3594 44.5595 44.6580 44.7875 44.9877 45.0491 45.1505 45.2745 45.3965 45.4631 45.5043 45.6834 45.7206 45.8850 46.0485 46.1368 46.1908 46.5214 46.5758 46.7904 47.0435 47.0877 47.2167 47.6892 47.7190 48.0366 48.3402 48.6493 48.9925 49.2740 49.5656 49.6856 49.8511 50.0072 50.1244 50.6599 50.7686 50.8126 50.9844 51.0725 51.5342 51.7639 51.9210 52.2335 52.3496 52.6390 52.9549 53.4994 53.5636 53.8299 54.0974 54.2075 54.4273 54.8977 55.1050 55.5952 55.6880 56.0872 56.2587 56.4102 56.5081 56.7934 56.8912 57.0052 57.1820 57.3725 57.5823 57.9312 58.1097 58.3696 58.6181 58.9741 59.1129 59.2257 59.3656 59.6518 59.8033 60.0912 60.1488 60.2507 60.4749 60.9279 61.0524 61.2616 61.6374 61.8676 62.1089 62.1908 62.4695 62.8890 63.1917 63.6925 63.9340 64.0719 64.4772 64.7800 65.0091 65.2931 65.4766 65.5539 65.9318 66.0817 66.3253 66.5617 66.7109 66.8686 67.2559 67.3840 67.5408 67.9762 68.6850 68.9974 69.2781 69.4425 69.5894 69.8807 70.2543 70.4552 70.9975 71.0704 71.2156 71.2752 71.3291 71.6511 71.6561 71.7807 71.8866 72.0470 72.1837 72.4458 72.6303 72.6645 72.8160 73.0573 73.2801 73.4406 73.5047 74.2586 74.4652 74.9258 75.1053 75.3913 75.4837 75.6822 76.2575 76.4492 76.5103 76.5658 76.9462 77.0929 77.2594 77.5480 77.6343 77.7925 77.9198 78.4078 78.6053 78.7618 78.7931 78.9138 79.0632 79.2147 79.3660 79.5514 79.6768 79.8986 80.2603 80.4203 80.5529 80.6498 80.7457 80.9261 80.9747 81.0424 81.2996 81.5738 81.7591 81.8413 82.0229 82.2077 82.3925 82.5924 82.7938 82.9770 83.0641 83.1315 83.2170 83.2879 83.4793 83.6919 83.7069 83.9174 83.9619 84.1188 84.2449 84.5275 84.6460 84.8863 85.1909 85.2575 85.4371 85.7398 85.7589 85.9890 86.0674 86.1810 86.2481 86.4118 86.5374 86.7128 86.7587 86.8220 86.8811 87.0381 87.1069 87.1975 87.4607 87.6358 87.8207 88.0376 88.2120 88.4731 88.6509 88.8222 89.0549 89.1823 89.2135 89.3729 89.5088 89.5435 89.8147 89.9382 90.0654 90.2217 90.3655 90.5880 90.7737 91.0044 91.0539 91.2627 91.5980 91.7019 91.8087 92.1915 92.4123 92.5618 92.7248 92.8978 93.0530 93.1255 93.3815 93.4000 93.6262 93.8264 93.8979 93.9969 94.1421 94.2478 94.7758 94.8669 95.2350 95.3593 95.4791 95.6611 95.9188 96.1297 96.1701 96.3799 96.6041 97.2226 97.3465 97.4983 97.6651 97.7204 97.7725 97.9586 98.3408 98.8000 98.8385 98.9010 98.9290 99.1898 99.3124 99.5842 99.9520 100.2417 100.2933 100.4152 100.4611 100.7455 100.7978 100.9155 101.0524 101.2036 101.2658 101.8029 101.8660 102.1606 102.3329 102.5173 102.6046 102.7910 103.0558 103.1236 103.4892 103.6768 104.2535 104.4356 104.8117 105.0043 105.0927 105.2533 105.3488 105.5258 105.7550 105.9708 106.1673 106.3656 106.4838 106.6733 106.7005 106.8735 107.1615 107.3727 107.5767 108.0304 108.0879 108.2049 108.4068 108.4694 108.5019 108.7648 108.8373 108.9252 109.0766 109.1369 109.6980 110.0789 110.1763 110.3765 110.5386 110.6800 110.7998 110.8506 110.9476 111.1943 111.3110 111.3441 111.6309 111.9081 112.1167 112.1512 112.5286 112.7043 112.8215 112.8849 112.9563 113.3396 113.4093 113.5769 113.7074 113.8212 113.9983 114.0177 114.2770 114.4515 114.5536 114.6733 114.8981 115.1741 115.3160 115.4331 115.6346 115.8076 116.4028 116.6383 116.9930 117.2764 117.6945 117.8443 117.9731 118.2272 118.4116 118.5515 118.6986 118.9232 119.1712 119.4196 119.4749 119.6541 119.9532 120.2533 120.7081 121.0518 121.0866 121.1482 121.2134 121.5489 121.7676 122.1382 122.2932 122.4382 122.7534 123.1064 123.5398 123.7543 123.8146 123.9099 124.8547 125.7033 126.0427 126.1834 126.2711 126.7506 127.0484 127.3513 127.4875 127.9588 128.0647 128.3209 128.4998 128.5498 129.1847 129.2081 129.5636 129.9386 130.2139 130.3219 130.8707 131.1893 131.4793 131.8969 132.7655 132.8759 133.0299 133.0733 133.1629 133.2732 133.3509 133.4932 133.5509 133.7815 133.9984 134.3099 134.4897 134.5705 134.7039 134.9023 135.3772 135.4923 136.0188 136.0758 136.3469 136.7953 137.5624 137.6808 137.7870 138.2014 138.6097 138.8281 139.2775 139.6672 140.0071 140.1150 140.1808 141.0266 141.0302 141.3453 141.6666 141.9720 142.5526 142.7796 142.9511 143.0157 143.0515 143.3838 143.4479 143.5537 143.8445 143.8603 143.9064 144.1355 144.3739 144.7082 144.9074 145.1404 145.4829 145.9909 146.4165 147.0533 147.1915 147.3233 147.4082 147.4360 147.5985 147.6212 147.8425 147.9330 148.0025 148.0371 148.1658 148.1828 148.2938 148.3151 148.6786 148.7254 148.9586 149.4614 149.9265 150.0741 150.1925 150.3755 150.5563 150.6646 150.7736 150.9367 151.3298 151.5726 151.7765 151.9721 152.2056 152.2995 152.6268 152.8357 153.2639 153.3369 153.6525 153.7878 154.0046 154.4034 154.8289 154.9612 155.0767 155.6904 156.2994 156.3676 156.4792 156.5641 156.6414 156.8243 156.9189 157.3537 157.7375 157.8058 158.0577 158.1633 158.3441 158.8784 159.9097 160.3827 161.6103 161.9380 162.2216 162.8804 163.2753 163.4749 163.8280 164.6465 165.2582 166.3567 167.9043 167.9336 168.4912 169.1726 169.7680 169.8274 172.1903 172.2591 172.8157 173.7741 174.3201 175.7994 176.4192 177.4214 178.8323 179.0982 180.0886 181.4816 182.2290 182.6640 183.2563 184.0624 185.0670 186.0889 186.5592 187.1822 187.2706 187.5333 187.7363 188.1368 188.4354 189.4471 189.9122 190.3843 191.2477 191.9726 192.0757 194.2866 195.0350 196.1250 196.3555 196.8076 197.6472 199.1360 199.7322 200.8586 201.3116 204.5968 206.1243 207.0401 216.7799 228.0419 232.5527 246.9282 249.0864 259.3097 443.5523 523.9751 626.9313 631.3719 634.3075 636.7765 636.9098 637.7724 639.4938 641.0313 642.7787 645.7450 646.3315 646.4818 646.6655 651.4261 883.9977 890.7920 904.6140 1199.1678 1203.4562 1203.9165 1207.2780 1210.2756 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 -0.389433 0.717495 -0.302733 -0.314259 -0.312270 -0.284080 -0.369168 0.156159 -0.287160 -0.393524 0.184509 -0.148302 0.049971 0.148958 0.347020 -0.279812 -0.228063 0.421188 0.043179 0.020386 0.030939 -0.239131 -0.220950 -0.238214 0.150605 0.138378 0.096677 0.096426 0.103610 0.090988 0.105812 0.081493 0.093802 0.090387 0.091004 0.080788 0.074704 0.090637 0.078765 0.085658 0.083041 0.083115 0.086192 0.085212 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 16.3894 14.2825 8.3027 8.3143 8.3123 8.2841 8.3692 6.8438 7.2872 7.3935 5.8155 6.1483 5.9500 5.8510 5.6530 6.2798 6.2281 5.5788 5.9568 5.9796 5.9691 6.2391 6.2210 6.2382 0.8494 0.8616 0.9033 0.9036 0.8964 0.9090 0.8942 0.9185 0.9062 0.9096 0.9090 0.9192 0.9253 0.9094 0.9212 0.9143 0.9170 0.9169 0.9138 0.9148 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 -0.3894 0.7175 -0.3027 -0.3143 -0.3123 -0.2841 -0.3692 0.1562 -0.2872 -0.3935 0.1845 -0.1483 0.0500 0.1490 0.3470 -0.2798 -0.2281 0.4212 0.0432 0.0204 0.0309 -0.2391 -0.2210 -0.2382 0.1506 0.1384 0.0967 0.0964 0.1036 0.0910 0.1058 0.0815 0.0938 0.0904 0.0910 0.0808 0.0747 0.0906 0.0788 0.0857 0.0830 0.0831 0.0862 0.0852 2.0308 5.5199 2.1848 2.1301 2.1447 2.1079 2.1393 3.4576 3.1428 2.8217 4.0616 3.7350 4.0287 3.9241 4.0559 3.8993 3.9178 4.1645 3.8256 3.9086 3.8688 3.9384 3.9157 3.9531 1.0258 1.0116 1.0070 1.0070 1.0191 1.0188 0.9984 1.0099 0.9949 0.9995 0.9981 1.0147 1.0080 1.0068 1.0112 1.0050 1.0241 1.0046 1.0043 1.0096 2.0308 5.5199 2.1848 2.1301 2.1447 2.1079 2.1393 3.4576 3.1428 2.8217 4.0616 3.7350 4.0287 3.9241 4.0559 3.8993 3.9178 4.1645 3.8256 3.9086 3.8688 3.9384 3.9157 3.9531 1.0258 1.0116 1.0070 1.0070 1.0191 1.0188 0.9984 1.0099 0.9949 0.9995 0.9981 1.0147 1.0080 1.0068 1.0112 1.0050 1.0241 1.0046 1.0043 1.0096 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.8562 1.0283 1.2201 1.2347 1.0756 0.8602 0.8681 1.1877 0.8741 1.9859 1.0261 1.0782 1.2884 1.3568 1.6392 0.1095 1.5111 1.4346 1.5453 1.1737 0.9905 0.9476 0.9707 1.3402 0.9817 0.9743 0.9747 0.9985 0.9636 0.9843 0.9828 0.9777 0.9839 0.9815 0.9713 0.9851 0.9847 0.9904 0.9866 0.9900 0.9869 0.9878 0.9787 0.9895 0.9891 0.9896 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 -0.019733987 -1825.710129289376 -5.65637 5.35501 -0.30136 14.82762 -13.83984 0.98778 1.05010 -0.77542 0.27467 1.06863 2.71624