Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N N N N N C 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 H H H H H 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 250.19399999999985 AuxInfo=1/0/N:18,19,14,16,12,10,8,6,7,9,20,11,13,15,17,3,5,4,2,1/CRV:11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:45nNN2NN2N2CCCCCC3CC3CC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s6;s6;s7;s8;s9;s10;s2s11;s12;s1s3s11;s13;s1s2s5;s14;s16;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;s3;s3;s20;/rC:-.3373,-2.106,1.4646;.0873,-2.0721,-.8516;.7721,-.9008,3.0594;-1.1484,-2.7089,2.3472;-1.5796,-3.4201,.2426;1.3101,2.5287,.1468;1.9446,1.749,1.298;-.134,2.1613,-.1774;2.4196,.3258,.9664;-.732,3.0309,-1.2751;1.3439,-.6913,.6916;-2.1768,2.6618,-1.5908;1.0257,-1.1816,-.5999;-2.7924,3.4574,-2.7378;.6183,-1.1973,1.7592;1.7997,-.7306,-1.8091;-.5974,-2.5362,.186;-2.921,4.949,-2.4571;3.0726,-1.5548,-1.9968;-1.8632,-3.4778,1.548;1.9312,2.4241,-.7499;1.3427,3.5932,.3993;2.8181,2.3035,1.6521;1.2423,1.7337,2.1387;-.2102,1.1144,-.4752;-.7388,2.2563,.7314;3.0424,-.033,1.7947;3.1058,.3808,.1209;-.665,4.0826,-.9789;-.1277,2.9339,-2.1844;-2.7885,2.7923,-.6912;-2.2232,1.5955,-1.832;-3.7821,3.0491,-2.9577;-2.1979,3.3051,-3.6438;2.0426,.3319,-1.7511;1.1537,-.8621,-2.6765;-3.4249,5.4634,-3.2756;-3.5004,5.1298,-1.5496;-1.9495,5.4268,-2.3261;3.6022,-1.249,-2.8989;2.8301,-2.6126,-2.0918;3.7578,-1.4457,-1.1551;.1402,-1.3087,3.7274;1.3824,-.1636,3.3521;-2.6338,-4.119,1.9488; 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 1255 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 970 ENuc 1612.9395156709 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 1.539e-05 Time for diagonalization 0.391 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.214 sec Total time needed 0.610 sec 7 7 7 7 7 6 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 1 1 1 1 1 250.19399999999985 AuxInfo=1/0/N:18,19,14,16,12,10,8,6,7,9,20,11,13,15,17,3,5,4,2,1/CRV:11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:45nNN2NN2N2CCCCCC3CC3CC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s6;s6;s7;s8;s9;s10;s2s11;s12;s1s3s11;s13;s1s2s5;s14;s16;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;s3;s3;s20;/rC:-.3373,-2.106,1.4646;.0873,-2.0721,-.8516;.7721,-.9008,3.0594;-1.1484,-2.7089,2.3472;-1.5796,-3.4201,.2426;1.3101,2.5287,.1468;1.9446,1.749,1.298;-.134,2.1613,-.1774;2.4196,.3258,.9664;-.732,3.0309,-1.2751;1.3439,-.6913,.6916;-2.1768,2.6618,-1.5908;1.0257,-1.1816,-.5999;-2.7924,3.4574,-2.7378;.6183,-1.1973,1.7592;1.7997,-.7306,-1.8091;-.5974,-2.5362,.186;-2.921,4.949,-2.4571;3.0726,-1.5548,-1.9968;-1.8632,-3.4778,1.548;1.9312,2.4241,-.7499;1.3427,3.5932,.3993;2.8181,2.3035,1.6521;1.2423,1.7337,2.1387;-.2102,1.1144,-.4752;-.7388,2.2563,.7314;3.0424,-.033,1.7947;3.1058,.3808,.1209;-.665,4.0826,-.9789;-.1277,2.9339,-2.1844;-2.7885,2.7923,-.6912;-2.2232,1.5955,-1.832;-3.7821,3.0491,-2.9577;-2.1979,3.3051,-3.6438;2.0426,.3319,-1.7511;1.1537,-.8621,-2.6765;-3.4249,5.4634,-3.2756;-3.5004,5.1298,-1.5497;-1.9495,5.4268,-2.3261;3.6022,-1.249,-2.8989;2.8301,-2.6126,-2.0918;3.7578,-1.4457,-1.1551;.1402,-1.3087,3.7274;1.3824,-.1636,3.3521;-2.6338,-4.119,1.9488; 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 4 250.19399999999985 AuxInfo=1/0/N:18,19,14,16,12,10,8,6,7,9,20,11,13,15,17,3,5,4,2,1/CRV:11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:45nNN2NN2N2CCCCCC3CC3CC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s6;s6;s7;s8;s9;s10;s2s11;s12;s1s3s11;s13;s1s2s5;s14;s16;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;s3;s3;s20;/rC:-.3373,-2.106,1.4646;.0873,-2.0721,-.8516;.7721,-.9008,3.0594;-1.1484,-2.7089,2.3472;-1.5796,-3.4201,.2426;1.3101,2.5287,.1468;1.9446,1.749,1.298;-.134,2.1613,-.1774;2.4196,.3258,.9664;-.732,3.0309,-1.2751;1.3439,-.6913,.6916;-2.1768,2.6618,-1.5908;1.0257,-1.1816,-.5999;-2.7924,3.4574,-2.7378;.6183,-1.1973,1.7592;1.7997,-.7306,-1.8091;-.5974,-2.5362,.186;-2.921,4.949,-2.4571;3.0726,-1.5548,-1.9968;-1.8632,-3.4778,1.548;1.9312,2.4241,-.7499;1.3427,3.5932,.3993;2.8181,2.3035,1.6521;1.2423,1.7337,2.1387;-.2102,1.1144,-.4752;-.7388,2.2563,.7314;3.0424,-.033,1.7947;3.1058,.3808,.1209;-.665,4.0826,-.9789;-.1277,2.9339,-2.1844;-2.7885,2.7923,-.6912;-2.2232,1.5955,-1.832;-3.7821,3.0491,-2.9577;-2.1979,3.3051,-3.6438;2.0426,.3319,-1.7511;1.1537,-.8621,-2.6765;-3.4249,5.4634,-3.2756;-3.5004,5.1298,-1.5496;-1.9495,5.4268,-2.3261;3.6022,-1.249,-2.8989;2.8301,-2.6126,-2.0918;3.7578,-1.4457,-1.1551;.1402,-1.3087,3.7274;1.3824,-.1636,3.3521;-2.6338,-4.119,1.9488; -860.50882309 1612.93951567 -2473.44833876 -4367.65833408 1894.20999532 -1717.10702670 856.59820361 2.00456529 74.999876916235 74.999876916235 149.999753832469 -85.956433125483 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -395.1679 -393.6550 -393.0125 -392.1437 -391.7866 -282.8019 -282.0978 -281.2619 -281.0052 -280.1976 -280.1221 -279.9559 -279.7405 -279.6777 -279.5039 -279.4353 -279.3760 -279.3425 -279.2964 -279.1511 -33.3485 -29.8809 -29.2159 -27.7030 -25.9811 -25.8403 -25.2449 -24.6371 -24.0857 -23.4702 -22.4098 -21.4870 -21.3006 -20.7510 -20.1088 -19.5421 -19.4370 -18.9778 -18.6284 -18.3086 -17.5729 -16.7870 -16.7236 -16.5019 -16.0832 -15.6688 -15.2978 -15.0218 -14.7110 -14.5338 -14.5129 -14.2980 -13.9451 -13.7937 -13.6388 -13.4576 -13.1955 -12.8862 -12.6609 -12.4715 -12.3547 -12.1299 -12.1067 -12.0324 -11.9474 -11.6162 -11.5154 -11.2309 -11.1627 -10.7994 -10.7764 -10.1810 -9.7828 -9.2629 -8.3287 1.1189 1.7053 2.5555 2.9681 3.2275 3.4202 3.5919 3.7453 3.8634 4.0466 4.2065 4.2917 4.5025 4.5920 4.7367 4.8976 5.0029 5.0825 5.1791 5.4114 5.4804 5.5997 5.7043 5.7651 5.9353 5.9990 6.0459 6.3511 6.4538 6.5636 6.6827 6.7144 6.8215 6.9004 7.1231 7.3671 7.4187 7.5381 7.7159 7.9069 7.9964 8.1025 8.1846 8.3232 8.4014 8.6379 8.7179 8.7846 8.8586 9.0479 9.1633 9.2151 9.4476 9.5471 9.6531 9.7663 9.8881 10.0685 10.2533 10.4310 10.7040 10.7353 10.8454 10.9106 11.1430 11.3503 11.4858 11.7975 11.8692 11.9265 12.2055 12.3596 12.4708 12.6280 12.7050 12.8316 12.9022 13.1401 13.1619 13.2661 13.3987 13.4825 13.5076 13.6235 13.8704 13.8963 13.9973 14.0495 14.1640 14.2733 14.3156 14.3653 14.4086 14.5367 14.6303 14.6988 14.7304 14.8151 14.8710 14.8976 15.0446 15.0737 15.1641 15.2334 15.3835 15.5917 15.6106 15.7067 15.8866 15.9655 16.0759 16.2106 16.4002 16.4689 16.5732 16.6439 16.7674 16.9335 17.1583 17.3112 17.3778 17.4167 17.6984 17.8434 18.1257 18.3013 18.3290 18.4974 18.6186 18.8584 19.0089 19.2854 19.3306 19.5308 19.5984 19.7348 19.9072 20.1549 20.4806 20.6015 20.7387 20.7612 21.0490 21.3350 21.4010 21.4674 21.6765 21.8773 21.9343 22.2887 22.3889 22.6470 22.9274 22.9796 23.2967 23.3986 23.5650 23.6826 23.7375 23.9248 23.9885 24.3113 24.3573 24.6410 24.8149 24.9443 25.1534 25.3255 25.4727 25.6105 25.7628 26.0803 26.2567 26.4771 26.5515 26.7810 26.9687 27.1173 27.3916 27.5320 27.7301 27.9454 28.1300 28.2138 28.4358 28.5103 28.6833 28.7889 29.0114 29.1029 29.3386 29.5183 29.8004 29.9990 30.2240 30.3057 30.4037 30.4957 30.7523 30.8520 30.9716 31.2988 31.4094 31.6264 31.9601 32.1448 32.1853 32.3048 32.3823 32.5067 32.6057 32.7958 32.9480 33.2254 33.3105 33.4182 33.5893 33.7475 33.8927 33.9672 34.0899 34.2176 34.4198 34.4711 34.6725 34.7189 35.0906 35.2412 35.3362 35.6518 35.7487 35.8452 35.9414 36.0300 36.3798 36.4544 36.8052 36.9195 37.0831 37.2157 37.4992 37.7393 37.8284 37.9317 38.1123 38.4841 38.6502 38.8763 38.9562 39.0828 39.3619 39.4817 39.5845 39.7251 39.8868 40.0363 40.2653 40.3505 40.5326 40.7181 40.7347 40.8688 41.0280 41.2436 41.3275 41.3392 41.7046 41.8421 41.9438 42.0400 42.1181 42.3901 42.5221 42.5866 42.6763 42.7598 42.8769 42.9847 43.1384 43.1900 43.2581 43.4685 43.5016 43.7380 43.8822 44.1140 44.2585 44.3307 44.4628 44.6262 44.8794 45.0450 45.1774 45.4127 45.4685 45.5358 45.8269 45.9737 46.1221 46.3102 46.3899 46.6395 46.6690 46.8528 47.0388 47.1972 47.2366 47.5947 47.8420 48.0640 48.1305 48.2803 48.4863 48.7363 49.0140 49.0992 49.2433 49.4742 49.7020 49.8297 49.8992 50.0737 50.2623 50.5138 50.9354 51.0092 51.2993 51.6657 52.0507 52.2687 52.4436 52.6583 52.9411 53.3930 53.4626 53.9122 54.3329 54.8102 55.2168 55.7127 56.0477 56.6820 56.8434 56.9019 57.4642 57.9177 58.0512 58.2300 58.5454 58.6339 58.9439 59.3112 59.7874 59.9025 60.0330 60.3942 60.4741 61.1494 61.3165 61.4092 61.5337 61.7213 61.9208 62.2851 62.4495 62.9151 63.1818 63.3681 63.9661 64.2840 64.4767 64.9194 65.1183 65.3339 65.8566 66.0423 66.2773 66.7062 67.3469 67.5648 68.0375 68.2002 68.4992 68.8629 69.0833 69.3949 69.8449 70.0674 70.3760 70.8508 70.8760 70.9865 71.3178 71.3838 71.9293 71.9927 72.0775 72.3845 72.5054 72.8197 73.0528 73.2183 73.2542 73.6425 73.6737 74.0776 74.3702 74.4533 74.5254 74.8404 75.0199 75.2227 75.3971 75.9049 76.0342 76.3052 76.4208 76.8845 77.0975 77.4231 77.7057 77.7654 77.9160 78.1517 78.5314 78.8379 78.9676 79.1832 79.2653 79.5458 79.5975 79.7238 80.0215 80.2892 80.4479 80.6076 80.8563 81.0179 81.2461 81.3702 81.4912 81.6083 81.7099 81.8278 82.0083 82.1532 82.1908 82.4136 82.6816 82.8524 83.0252 83.2027 83.2599 83.4120 83.5306 83.6847 83.9951 84.1869 84.2861 84.4206 84.7236 84.8096 84.9495 85.2141 85.4286 85.6094 85.7521 85.9169 86.1438 86.2789 86.3610 86.4549 86.6480 86.7278 86.9363 87.0665 87.2872 87.3563 87.4304 87.4473 87.7439 87.7857 88.0041 88.1444 88.2002 88.4058 88.5512 88.7893 88.8634 88.9206 89.0238 89.2119 89.4189 89.5860 89.7994 89.9292 90.0519 90.1869 90.2405 90.2647 90.3585 90.4875 90.6373 90.7631 90.8176 90.9972 91.0603 91.4000 91.4576 91.6204 91.6595 91.9144 92.0318 92.2834 92.3734 92.5659 92.8147 92.9911 93.1488 93.2486 93.4354 93.5938 93.6278 93.9651 94.0753 94.2224 94.5203 94.5376 94.7575 95.0618 95.0856 95.4358 95.7535 95.8500 95.9498 96.4771 96.6393 96.8701 97.1231 97.2144 97.3992 97.6475 97.8687 98.1854 98.3139 98.5727 98.5950 98.8729 99.0985 99.1448 99.4170 99.5209 99.6838 100.0591 100.1452 100.2720 100.6674 100.8637 100.9878 101.1175 101.4720 101.5794 101.6429 101.7828 101.9731 102.0782 102.1423 102.3033 102.5272 102.7212 102.7725 102.8923 103.0630 103.3892 103.4873 103.7275 103.8133 104.0535 104.2102 104.4766 104.6368 104.8339 104.9072 105.3367 105.4157 105.6956 105.9408 105.9758 106.2436 106.3688 106.6754 106.7271 106.9699 107.1509 107.1600 107.2504 107.4398 107.7284 107.8524 108.0037 108.2125 108.4493 108.5415 108.7971 108.8986 109.1106 109.1548 109.3281 109.5062 109.6898 109.7324 110.0132 110.1899 110.3048 110.3838 110.7191 110.8847 111.0263 111.1529 111.2532 111.4061 111.5151 111.6930 111.9399 112.0547 112.4504 112.4951 112.5911 112.6213 112.8130 112.9421 113.0134 113.2350 113.4238 113.6861 113.8061 113.9025 114.1131 114.3166 114.4912 114.6629 114.7398 114.8727 115.0223 115.1484 115.2752 115.3899 115.5744 115.6867 115.8248 115.8856 116.0347 116.2036 116.3009 116.4942 116.7505 117.0735 117.1217 117.1630 117.4527 117.6236 117.8526 118.1756 118.2524 118.4358 118.6183 119.0224 119.0580 119.2982 119.4460 119.6187 119.6826 119.8253 119.9954 120.1345 120.3107 120.5053 120.7598 121.1164 121.2542 121.3532 121.5630 121.9487 121.9762 122.0431 122.2379 122.5291 122.6235 122.9769 123.1318 123.3884 123.7654 123.8068 123.9929 124.3249 124.5947 125.0490 125.2260 125.4759 125.7569 126.0864 126.2575 126.4138 126.9221 127.0833 127.5000 127.7055 127.8703 128.1267 128.4470 128.5927 128.7090 128.9600 129.2394 129.3779 129.7349 129.9399 130.0324 130.3709 130.4756 130.6768 130.8176 131.0344 131.3045 131.3276 131.6991 131.8906 132.0963 132.3845 132.6353 132.8417 132.8617 133.0732 133.3405 133.4463 133.6413 133.7988 133.9317 134.4472 134.8561 135.0087 135.3699 135.4918 135.6713 135.7968 135.9588 136.2517 136.4113 136.5712 136.7574 136.8235 137.2607 137.4477 137.8218 137.8602 138.1779 138.4211 138.4687 138.6957 139.0285 139.0779 139.1926 139.4260 139.7284 139.8276 140.2814 140.3848 140.6133 140.7098 141.0366 141.3213 141.3914 141.8448 142.0947 142.3216 142.4199 142.7434 142.8940 143.4678 143.6114 143.7885 143.8323 144.1618 144.4806 144.7233 145.0471 145.4720 145.7711 145.9890 146.1827 146.4550 146.7552 146.9844 147.1204 147.5061 147.7632 148.3095 148.5312 148.9092 148.9730 149.0146 149.1696 149.2071 149.4543 149.6575 150.0100 150.0865 150.2777 150.7852 150.9401 151.1748 151.2440 151.4840 151.6483 151.9270 152.1190 152.3262 152.4136 152.5985 152.8744 153.0825 153.1216 153.3495 153.6744 153.7228 153.9957 154.1175 154.3416 154.4954 154.6242 155.1122 155.3343 155.6284 155.8853 156.0318 156.1530 156.2304 156.5826 156.7666 156.9996 157.2749 157.4130 157.9001 158.1688 158.2805 158.4353 158.6007 158.9774 159.1935 159.3680 159.5909 159.9624 160.0973 160.4757 160.7353 160.9308 161.5254 161.8799 162.0585 162.1913 162.5751 163.1062 163.4999 164.9459 167.3119 168.7049 170.7210 173.7952 175.8114 177.7588 181.9099 183.2198 185.9125 190.9192 197.4237 630.1849 635.3975 636.6927 638.5654 638.8630 639.4174 640.4325 640.7172 642.0572 642.2581 643.2333 645.8518 646.4554 646.9192 647.0691 879.1477 885.5333 891.3732 897.1650 907.4231 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N N N N N C 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 H H H H H 0.148379 -0.284792 -0.269449 -0.400174 -0.303978 -0.149860 -0.136134 -0.118044 -0.211198 -0.112979 -0.111664 -0.108980 0.149692 -0.110427 0.253468 -0.138687 0.215859 -0.258432 -0.260800 0.096371 0.062713 0.082498 0.088897 0.057836 0.060811 0.067276 0.105206 0.082496 0.060032 0.055698 0.056869 0.076875 0.070174 0.052366 0.067561 0.097856 0.086247 0.074904 0.072454 0.088636 0.103524 0.074277 0.178122 0.161240 0.127260 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 N N N N N C 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 H H H H H 6.8516 7.2848 7.2694 7.4002 7.3040 6.1499 6.1361 6.1180 6.2112 6.1130 6.1117 6.1090 5.8503 6.1104 5.7465 6.1387 5.7841 6.2584 6.2608 5.9036 0.9373 0.9175 0.9111 0.9422 0.9392 0.9327 0.8948 0.9175 0.9400 0.9443 0.9431 0.9231 0.9298 0.9476 0.9324 0.9021 0.9138 0.9251 0.9275 0.9114 0.8965 0.9257 0.8219 0.8388 0.8727 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1484 -0.2848 -0.2694 -0.4002 -0.3040 -0.1499 -0.1361 -0.1180 -0.2112 -0.1130 -0.1117 -0.1090 0.1497 -0.1104 0.2535 -0.1387 0.2159 -0.2584 -0.2608 0.0964 0.0627 0.0825 0.0889 0.0578 0.0608 0.0673 0.1052 0.0825 0.0600 0.0557 0.0569 0.0769 0.0702 0.0524 0.0676 0.0979 0.0862 0.0749 0.0725 0.0886 0.1035 0.0743 0.1781 0.1612 0.1273 3.3288 3.0322 3.2823 2.7715 3.0642 3.9097 3.8731 3.8767 3.8503 3.8831 3.5160 3.8881 3.8377 3.9052 4.0943 3.8596 4.3482 3.9301 3.9235 4.0706 1.0059 1.0087 1.0090 1.0175 1.0166 1.0164 1.0002 1.0159 1.0117 1.0104 1.0099 1.0146 1.0084 1.0097 1.0089 1.0277 1.0067 1.0027 1.0015 1.0054 1.0063 1.0041 1.0391 1.0316 1.0002 3.3288 3.0322 3.2823 2.7715 3.0642 3.9097 3.8731 3.8767 3.8503 3.8831 3.5160 3.8881 3.8377 3.9052 4.0943 3.8596 4.3482 3.9301 3.9235 4.0706 1.0059 1.0087 1.0090 1.0175 1.0166 1.0164 1.0002 1.0159 1.0117 1.0104 1.0099 1.0146 1.0084 1.0097 1.0089 1.0277 1.0067 1.0027 1.0015 1.0054 1.0063 1.0041 1.0391 1.0316 1.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9391 1.2064 1.1386 1.5317 1.4118 1.2461 0.9590 0.9868 1.5663 1.5817 1.4278 0.9234 0.9331 1.0135 1.0005 0.9067 1.0077 1.0230 0.9482 1.0083 0.9977 0.8397 1.0272 1.0281 0.9278 1.0112 0.9945 1.2214 1.4403 0.9477 1.0089 1.0066 0.9498 0.9350 1.0092 1.0064 0.9337 1.0165 0.9950 0.9971 0.9921 0.9937 0.9949 0.9884 0.9905 0.9744 0 3 0 14 0 16 1 12 1 16 2 14 2 42 2 43 3 19 4 16 4 19 5 6 5 7 5 20 5 21 6 8 6 22 6 23 7 9 7 24 7 25 8 10 8 26 8 27 9 11 9 28 9 29 10 12 10 14 11 13 11 30 11 31 12 15 13 17 13 32 13 33 15 18 15 34 15 35 17 36 17 37 17 38 18 39 18 40 18 41 19 44 -0.020903845 -860.529726936340 3.78540 -2.46343 1.32197 34.38521 -32.81984 1.56537 -14.35133 15.53630 1.18497 2.36688 6.01614