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 S P O O O O 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 1 2 3 3 3 3 4 4 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 6 311.1888609999998 AuxInfo=1/0/N:12,20,21,11,10,14,19,18,16,17,9,15,13,7,8,5,6,4,3,2,1/E:(16,17)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1,20.4,21.1/rA:42nS1P4OOO1O1NNCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s2;s5s6;s7;s9;s9;s10;s3;s4;s8s13;s13;s16;s15;s17s18;s14;s17;s9;s10;s10;s7;s11;s11;s11;s12;s12;s12;s14;s14;s16;s18;s19;s20;s20;s20;s21;s21;s21;/rC:.2269,2.4781,1.5273;.8029,.8506,.6885;-.1111,-.482,.9863;.7509,.8132,-.9182;.2195,-2.4007,-.9639;-.7417,-1.6504,-2.7251;2.2746,.326,1.1647;-.643,-1.7756,-1.5278;3.0076,-.8279,.6454;4.0288,-.4,-.409;3.631,-1.5816,1.8116;4.7184,-1.57,-1.0971;-1.3785,-.5437,.5035;.5142,1.9653,-1.7369;-1.6729,-1.1519,-.7156;-2.4047,.0471,1.2231;-3.7176,.0206,.7684;-2.973,-1.1666,-1.1929;-3.9881,-.5951,-.4501;-.947,2.0821,-2.101;-4.8092,.6392,1.5882;2.2799,-1.4862,.1677;4.775,.255,.0534;3.5101,.202,-1.1579;2.77,.9493,1.7827;2.8679,-1.8675,2.5341;4.3757,-.9679,2.325;4.129,-2.4898,1.4756;5.3462,-2.1416,-.4136;3.9885,-2.2553,-1.5313;5.3594,-1.2209,-1.9062;1.1298,1.8246,-2.6255;.8565,2.8668,-1.2245;-2.1563,.542,2.1531;-3.1886,-1.6285,-2.146;-5.002,-.6248,-.8273;-1.2981,1.1926,-2.6228;-1.0912,2.9384,-2.761;-1.5609,2.2365,-1.2135;-4.4878,1.5818,2.0299;-5.0993,-.0212,2.4073;-5.6995,.8333,.9922; 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 1264 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 967 ENuc 2231.7329526684 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 5.983e-06 Time for diagonalization 0.405 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.215 sec Total time needed 0.624 sec 16 15 8 8 8 8 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 1 311.1888609999998 AuxInfo=1/0/N:12,20,21,11,10,14,19,18,16,17,9,15,13,7,8,5,6,4,3,2,1/E:(16,17)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1,20.4,21.1/rA:42nS1P4OOO1O1NNCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s2;s5s6;s7;s9;s9;s10;s3;s4;s8s13;s13;s16;s15;s17s18;s14;s17;s9;s10;s10;s7;s11;s11;s11;s12;s12;s12;s14;s14;s16;s18;s19;s20;s20;s20;s21;s21;s21;/rC:.2269,2.4781,1.5273;.8029,.8506,.6885;-.1111,-.482,.9863;.7509,.8132,-.9182;.2195,-2.4007,-.9639;-.7417,-1.6504,-2.7251;2.2746,.326,1.1647;-.643,-1.7756,-1.5278;3.0076,-.8279,.6454;4.0288,-.4,-.409;3.631,-1.5816,1.8116;4.7184,-1.57,-1.0971;-1.3785,-.5437,.5035;.5142,1.9653,-1.7369;-1.6729,-1.1519,-.7156;-2.4047,.0471,1.2231;-3.7176,.0206,.7684;-2.973,-1.1666,-1.1929;-3.9881,-.5951,-.4501;-.947,2.0821,-2.101;-4.8092,.6392,1.5882;2.2799,-1.4862,.1677;4.775,.255,.0534;3.5101,.202,-1.1579;2.77,.9493,1.7827;2.8679,-1.8675,2.5341;4.3757,-.9679,2.325;4.129,-2.4898,1.4756;5.3462,-2.1416,-.4136;3.9885,-2.2553,-1.5313;5.3594,-1.2209,-1.9062;1.1298,1.8246,-2.6255;.8565,2.8668,-1.2245;-2.1563,.542,2.1531;-3.1886,-1.6285,-2.146;-5.002,-.6248,-.8273;-1.2981,1.1926,-2.6228;-1.0912,2.9384,-2.761;-1.5609,2.2365,-1.2135;-4.4878,1.5818,2.0299;-5.0993,-.0212,2.4073;-5.6995,.8333,.9922; 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 4 311.1888609999998 AuxInfo=1/0/N:12,20,21,11,10,14,19,18,16,17,9,15,13,7,8,5,6,4,3,2,1/E:(16,17)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1,20.4,21.1/rA:42nS1P4OOO1O1NNCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s2;s5s6;s7;s9;s9;s10;s3;s4;s8s13;s13;s16;s15;s17s18;s14;s17;s9;s10;s10;s7;s11;s11;s11;s12;s12;s12;s14;s14;s16;s18;s19;s20;s20;s20;s21;s21;s21;/rC:.2269,2.4781,1.5273;.8029,.8506,.6885;-.1111,-.482,.9863;.7509,.8132,-.9182;.2195,-2.4007,-.9639;-.7417,-1.6504,-2.7251;2.2746,.326,1.1647;-.643,-1.7756,-1.5278;3.0076,-.8279,.6454;4.0288,-.4,-.409;3.631,-1.5816,1.8116;4.7184,-1.57,-1.0971;-1.3785,-.5437,.5035;.5142,1.9653,-1.7369;-1.6729,-1.1519,-.7156;-2.4047,.0471,1.2231;-3.7176,.0206,.7684;-2.973,-1.1666,-1.1929;-3.9881,-.5951,-.4501;-.947,2.0821,-2.101;-4.8092,.6392,1.5882;2.2799,-1.4862,.1677;4.775,.255,.0534;3.5101,.202,-1.1579;2.77,.9493,1.7827;2.8679,-1.8675,2.5341;4.3757,-.9679,2.325;4.129,-2.4898,1.4756;5.3462,-2.1416,-.4136;3.9885,-2.2553,-1.5313;5.3594,-1.2209,-1.9062;1.1298,1.8246,-2.6255;.8565,2.8668,-1.2245;-2.1563,.542,2.1531;-3.1886,-1.6285,-2.146;-5.002,-.6248,-.8273;-1.2981,1.1926,-2.6228;-1.0912,2.9384,-2.761;-1.5609,2.2365,-1.2135;-4.4878,1.5818,2.0299;-5.0993,-.0212,2.4073;-5.6995,.8333,.9922; -1658.10429263 2231.73295267 -3889.83724530 -6713.38664323 2823.54939793 -3310.88562871 1652.78133608 2.00322061 87.999946756870 87.999946756870 175.999893513741 -123.707698239619 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2419.1576 -2103.0721 -524.6741 -524.2843 -524.2337 -524.2209 -399.1616 -392.8203 -282.2840 -281.4696 -281.3288 -280.8095 -280.7219 -280.5728 -280.2246 -280.1640 -279.9196 -279.5369 -279.4237 -279.3930 -279.2867 -217.7425 -184.3179 -162.0544 -161.8952 -161.8870 -134.0638 -134.0449 -134.0065 -37.2415 -33.1480 -32.2849 -31.7710 -28.4561 -27.5965 -25.7203 -24.9844 -24.2013 -23.9681 -23.5135 -23.1606 -22.5594 -21.2951 -20.8713 -20.6955 -20.5099 -19.6487 -18.9661 -18.6728 -18.1429 -17.9963 -17.4488 -17.1379 -17.0807 -16.2933 -16.1088 -15.9890 -15.8423 -15.4775 -15.2236 -15.0785 -14.7530 -14.5912 -14.4989 -14.1379 -13.7754 -13.6560 -13.4685 -13.2309 -13.1832 -12.9066 -12.8586 -12.7190 -12.5826 -12.4214 -12.0755 -11.9438 -11.6154 -11.5652 -11.3178 -11.1460 -11.1223 -10.9399 -10.0195 -9.7736 -9.5309 -9.1449 -8.9653 -0.1545 1.1844 1.8368 2.9464 3.0742 3.4214 3.5414 3.6119 3.7056 3.8205 3.9104 4.0594 4.4860 4.5464 4.5744 4.7151 4.8684 4.9990 5.1553 5.1894 5.3046 5.3542 5.4502 5.5398 5.7008 5.7686 5.8121 6.1096 6.1177 6.2538 6.3667 6.6720 6.7686 6.8823 6.9824 7.2021 7.4538 7.4843 7.5707 7.5993 7.7484 7.8855 8.0328 8.2156 8.3824 8.4788 8.6092 8.8209 8.8903 9.0794 9.1970 9.3518 9.4185 9.5808 9.7843 9.8050 9.9947 10.1153 10.2530 10.5464 10.6708 10.7644 10.9215 11.1187 11.2902 11.3342 11.3753 11.5169 11.6745 11.8080 11.8977 12.0518 12.1190 12.2764 12.4032 12.5939 12.6010 12.8726 12.9451 13.1130 13.1684 13.2775 13.3919 13.4306 13.6880 13.7676 13.7808 13.8760 13.9105 14.1250 14.2640 14.3537 14.4161 14.5017 14.5885 14.6126 14.7523 14.8190 14.8863 15.0509 15.0712 15.1399 15.2880 15.3339 15.4416 15.5077 15.6378 15.8596 15.9991 16.1130 16.2758 16.4492 16.5418 16.7665 16.9161 16.9916 17.0859 17.2467 17.4237 17.6395 17.7518 17.8810 18.1349 18.1777 18.3141 18.4819 18.6448 18.7248 19.0415 19.2671 19.3510 19.5755 19.7759 19.8326 20.0904 20.1226 20.2281 20.4003 20.6628 20.6881 20.9053 21.1708 21.2700 21.2851 21.3850 21.8041 22.0623 22.1744 22.2941 22.3619 22.5299 22.6928 22.7462 23.0155 23.1687 23.5293 23.7181 23.9278 24.1651 24.3613 24.5155 24.6234 24.9896 25.0701 25.1116 25.3204 25.4831 25.5490 25.8258 25.8771 26.0919 26.2175 26.2314 26.5811 26.8655 27.0580 27.1354 27.3394 27.5949 27.8457 27.9243 28.0529 28.1833 28.2127 28.4507 28.6527 28.8442 28.8687 28.9711 29.2900 29.4135 29.5313 29.6189 29.7421 30.0100 30.0704 30.1740 30.2941 30.5102 30.5775 31.0181 31.0613 31.3873 31.5569 31.7483 31.8726 32.1278 32.2628 32.3686 32.7425 32.8876 32.9686 33.1600 33.3296 33.4169 33.5420 33.8846 33.9885 34.1180 34.3808 34.5206 34.5389 34.5894 34.8573 34.9251 35.1835 35.5614 35.6345 35.7692 35.8220 35.9426 36.1955 36.3321 36.4987 36.6450 36.8510 37.0359 37.1756 37.3865 37.4739 37.5605 37.8185 38.0715 38.1513 38.5645 38.6277 38.7112 38.9792 39.0957 39.3930 39.4456 39.6410 40.0693 40.1849 40.2253 40.4900 40.5200 40.7650 40.8717 41.0592 41.1541 41.3875 41.6559 41.7942 41.8527 42.0260 42.0851 42.2594 42.4860 42.5841 42.6031 42.7472 42.8246 42.8922 43.1246 43.1864 43.2222 43.4256 43.6193 43.8030 43.8548 43.9871 44.1234 44.2929 44.4175 44.5011 44.6988 44.9244 44.9989 45.1037 45.3941 45.5214 45.6315 45.7380 45.8141 45.9150 46.1715 46.3104 46.4401 46.5334 46.5937 46.6691 47.1531 47.3277 47.4373 47.5002 47.6094 47.7710 47.9797 48.1533 48.5864 48.7313 48.8709 48.9363 49.2622 49.5026 49.7780 49.9019 50.1776 50.3295 50.5421 50.7460 50.9531 51.3730 51.5548 51.7159 52.3547 52.5531 52.7960 53.0080 53.3886 53.9385 54.3835 54.6765 54.9109 55.0970 55.6245 55.7138 55.8605 56.2448 56.3397 56.5905 56.8344 56.9142 57.2245 57.3295 57.4475 57.5874 57.9632 58.2651 58.5589 58.7134 58.9399 59.1668 59.5385 59.7518 60.1920 60.3529 60.4430 60.8009 61.1289 61.2242 61.4117 61.5275 61.9218 62.3080 62.6678 63.0165 63.0733 63.5654 63.7710 63.9949 64.1732 64.4973 64.6398 64.9694 65.3410 65.5219 65.6897 66.1885 66.2581 66.5030 66.8434 67.1881 67.7700 67.9721 68.4872 68.7429 68.8723 69.3235 69.3658 69.8371 70.4185 70.5054 70.7475 70.9306 71.0464 71.2051 71.4400 71.5585 71.8020 72.1589 72.4205 72.5906 72.7620 73.0200 73.1491 73.3011 73.5142 73.8421 73.9272 74.6342 74.8628 75.0185 75.2699 75.6307 75.8484 76.0739 76.2878 76.5218 76.7255 76.8995 77.0097 77.1689 77.4441 77.7267 77.9489 78.0917 78.2152 78.3286 78.7012 78.7969 78.9678 79.2585 79.4429 79.5271 79.9064 79.9877 80.2155 80.4286 80.6103 80.8489 80.8729 81.1563 81.3131 81.3884 81.5339 81.7109 81.9004 82.1553 82.4231 82.5395 82.6904 82.8267 82.9021 83.2061 83.4160 83.4963 83.6402 83.8685 83.9206 84.0848 84.3654 84.4841 84.8249 84.9282 85.0859 85.2783 85.3386 85.7243 86.0043 86.1749 86.2630 86.3708 86.4857 86.5481 86.7837 86.9254 87.2377 87.4570 87.6313 87.6850 87.8795 88.0396 88.2209 88.2532 88.3729 88.5448 88.6800 88.8638 89.0489 89.3618 89.4232 89.6555 89.9411 90.0572 90.2297 90.2984 90.4248 90.5654 90.7916 90.8987 91.0895 91.3411 91.4655 91.6635 91.8935 92.0192 92.2957 92.4373 92.7437 92.9313 93.0409 93.2694 93.3957 93.4727 93.7316 94.0924 94.3282 94.5515 94.6266 94.8197 95.0815 95.1703 95.3856 95.5500 95.9877 96.3792 96.5445 96.6765 96.9858 97.0918 97.3034 97.6584 97.7604 97.8723 98.0139 98.1322 98.2088 98.3291 98.5253 98.6800 98.9709 99.0318 99.3572 99.5217 99.7487 99.8809 99.9059 100.2974 100.3241 100.5481 100.8033 101.1841 101.2227 101.5311 101.7006 101.9005 102.1449 102.5435 102.6549 102.7845 102.9856 103.1505 103.3629 103.5659 104.0570 104.2012 104.4569 104.6034 105.0322 105.1128 105.4247 105.5555 105.9220 106.0654 106.2891 106.3991 106.5952 107.1634 107.1865 107.3609 107.4916 107.6824 107.8119 108.1028 108.2984 108.4250 108.6088 108.7931 108.9387 109.0896 109.2278 109.4188 109.4549 109.8255 109.9883 110.1329 110.4702 110.6430 110.8610 110.9662 111.2743 111.4245 111.5704 111.6406 111.8464 112.0722 112.1916 112.2249 112.4673 112.6944 112.8621 113.1606 113.3301 113.4923 113.7052 113.8838 114.2069 114.2734 114.5400 114.6502 114.9941 115.0334 115.1900 115.3818 115.5970 115.7589 115.8203 116.0650 116.1905 116.2920 116.3526 116.8002 116.8874 117.1546 117.2334 117.4936 117.5723 117.8031 117.8936 118.2322 118.4669 118.7916 119.0384 119.2146 119.3060 119.5447 119.6919 119.8949 120.0316 120.4575 120.6607 120.8074 121.2447 121.5022 121.7620 121.8482 121.8973 122.0800 122.5709 122.9388 123.1849 123.3667 123.9529 124.0343 124.4569 124.6308 125.0578 125.3430 125.8259 126.1317 126.3593 126.5713 126.8128 127.2554 127.4922 127.7185 127.8068 128.3716 128.5072 128.7561 129.0461 129.1640 129.2685 129.8175 129.9715 130.3414 130.4696 130.6473 130.7329 131.3558 131.6236 131.7118 131.9178 132.2032 132.4922 132.5558 132.8651 133.0052 133.1048 133.5893 133.6984 133.8613 134.0440 134.2194 134.4650 134.8314 135.1623 135.5122 135.6472 135.7787 136.1637 136.2710 136.4339 137.0391 137.2202 137.7765 138.2935 138.7898 138.8519 139.1697 139.6406 140.5007 140.6994 140.9707 141.2132 141.7679 142.1466 142.3737 142.5275 142.6422 142.9380 143.0447 143.2816 143.4598 143.5618 144.0272 144.1470 144.2798 144.3778 144.5571 144.9381 145.1060 145.4205 145.6417 145.8240 146.1922 146.5150 146.7860 147.1350 147.6278 147.9050 148.2813 148.3148 148.4697 148.5703 148.6763 148.7060 148.7921 149.0540 149.1598 149.4602 149.4888 149.7484 149.9970 150.2181 150.5713 150.8900 151.1486 151.2814 151.3706 152.0558 152.2532 152.3035 152.6506 152.7800 153.0608 153.2695 153.4970 154.0177 154.1940 154.4555 154.6470 155.1899 155.4237 155.7575 156.1261 156.4045 156.4935 156.5996 157.2474 157.4550 157.4893 157.7910 158.0460 158.3458 158.5266 158.9007 159.4269 159.8667 160.7844 160.8399 161.4709 162.1320 162.6654 162.7540 163.0344 165.0149 166.0543 166.5814 167.1121 168.1247 169.2464 171.0078 172.7673 173.1857 174.2083 176.0501 176.3697 177.6153 178.3305 178.5194 179.5007 179.8624 180.1693 181.7534 182.9237 183.3781 184.2908 186.7334 187.1642 187.4877 187.5898 188.4326 189.9729 190.5229 190.5774 191.2889 192.7487 192.9569 194.1496 196.1576 196.8619 197.9561 198.7424 199.6864 202.2689 203.1157 203.8909 205.8856 206.5309 217.0163 227.0327 229.5930 247.2933 248.2767 260.8773 447.5106 527.5725 619.2109 630.5656 632.4042 635.2254 635.3014 636.6761 637.3693 640.2367 645.6214 645.8263 647.6066 647.9307 655.8418 892.1547 897.8770 1201.5740 1203.4228 1207.5094 1209.0608 -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 S P O O O O 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 -0.392485 0.571574 -0.323847 -0.331731 -0.336883 -0.333274 -0.219492 0.519741 0.050128 -0.076448 -0.274727 -0.271957 0.217128 0.029708 -0.024001 -0.109778 -0.016109 -0.143640 -0.082894 -0.230794 -0.203043 0.094616 0.055150 0.067510 0.134042 0.103995 0.079032 0.085156 0.073855 0.090241 0.087170 0.095272 0.089728 0.118104 0.137998 0.116609 0.090600 0.093749 0.080014 0.101333 0.105086 0.083565 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 S P O O O O 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 16.3925 14.4284 8.3238 8.3317 8.3369 8.3333 7.2195 6.4803 5.9499 6.0764 6.2747 6.2720 5.7829 5.9703 6.0240 6.1098 6.0161 6.1436 6.0829 6.2308 6.2030 0.9054 0.9448 0.9325 0.8660 0.8960 0.9210 0.9148 0.9261 0.9098 0.9128 0.9047 0.9103 0.8819 0.8620 0.8834 0.9094 0.9063 0.9200 0.8987 0.8949 0.9164 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 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 -0.3925 0.5716 -0.3238 -0.3317 -0.3369 -0.3333 -0.2195 0.5197 0.0501 -0.0764 -0.2747 -0.2720 0.2171 0.0297 -0.0240 -0.1098 -0.0161 -0.1436 -0.0829 -0.2308 -0.2030 0.0946 0.0552 0.0675 0.1340 0.1040 0.0790 0.0852 0.0739 0.0902 0.0872 0.0953 0.0897 0.1181 0.1380 0.1166 0.0906 0.0937 0.0800 0.1013 0.1051 0.0836 2.0610 5.5508 2.1164 2.0401 1.8818 1.8986 3.1293 4.1128 3.9095 3.8727 3.9528 3.9541 3.9601 3.8542 3.8897 3.9988 3.8331 4.0467 3.9359 3.9078 3.9060 1.0059 1.0147 1.0198 1.0485 1.0109 1.0043 1.0054 1.0022 1.0032 1.0059 0.9921 1.0174 1.0251 1.0197 1.0065 1.0106 1.0148 1.0174 1.0007 0.9941 1.0071 2.0610 5.5508 2.1164 2.0401 1.8818 1.8986 3.1293 4.1128 3.9095 3.8727 3.9528 3.9541 3.9601 3.8542 3.8897 3.9988 3.8331 4.0467 3.9359 3.9078 3.9060 1.0059 1.0147 1.0198 1.0485 1.0109 1.0043 1.0054 1.0022 1.0032 1.0059 0.9921 1.0174 1.0251 1.0197 1.0065 1.0106 1.0148 1.0174 1.0007 0.9941 1.0071 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9270 1.0510 1.1004 1.2764 0.9061 0.8723 0.2009 1.5539 1.5835 0.8594 0.9665 0.9424 0.9652 0.9553 1.0078 0.9340 0.9869 0.9993 0.9971 0.9828 0.9921 0.9945 0.9925 0.9947 1.3521 1.4743 0.9663 0.9797 0.9903 1.3913 1.4004 0.9594 1.3820 0.9461 1.4892 0.9470 0.9750 0.9831 0.9879 0.9814 0.9930 0.9737 0.9958 0 1 1 2 1 3 1 6 2 12 3 13 4 5 4 7 5 7 6 8 6 24 7 14 8 9 8 10 8 21 9 11 9 22 9 23 10 25 10 26 10 27 11 28 11 29 11 30 12 14 12 15 13 19 13 31 13 32 14 17 15 16 15 33 16 18 16 20 17 18 17 34 18 35 19 36 19 37 19 38 20 39 20 40 20 41 -0.024342684 -1658.128635318730 10.54217 -11.08737 -0.54521 0.36504 -0.10746 0.25758 -2.54578 2.65749 0.11171 0.61325 1.55876