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 45 46 47 O O O C C C C 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 H 1 1 1 2 2 2 2 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 3 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.509,-.0422,-1.008;.5175,1.9519,-.9593;-5.053,-.9122,-1.0358;2.9724,.2753,-1.982;3.0878,.5426,-.5187;1.8038,-.0601,-1.0733;2.9018,1.4532,-2.9233;3.6782,-.9156,-2.5872;3.949,-.2343,.3954;.5715,.7504,-1.0147;4.1332,.0211,1.6928;-1.8009,.555,-.888;5.0657,-.8131,2.5182;3.4525,1.1292,2.4389;-2.8229,-.219,-1.7091;-2.2943,.4564,.5353;-3.5136,-.0943,.6045;-3.9689,-.4769,-.7462;-1.4637,.9551,1.6613;-4.3456,-.3436,1.8145;-3.9519,-1.5612,2.603;-2.9176,-2.3564,2.3685;2.9755,1.5914,-.2647;1.6519,-1.1186,-.896;2.335,1.2021,-3.8219;2.4433,2.3291,-2.4719;3.9101,1.729,-3.2372;3.6521,-1.7977,-1.9481;3.2101,-1.1897,-3.5338;4.7248,-.6815,-2.7908;4.4845,-1.0763,-.0318;-1.7466,1.6034,-1.1922;5.8619,-.2014,2.9499;4.5413,-1.2775,3.357;5.5334,-1.6053,1.9348;2.7151,1.6662,1.8453;2.9395,.7346,3.3197;4.1818,1.8556,2.8075;-2.4128,-1.1773,-2.0359;-3.1646,.3089,-2.5993;-1.1189,1.973,1.4733;-.5711,.3371,1.7826;-2.0035,.9324,2.6058;-4.3229,.5265,2.4794;-5.3901,-.4499,1.5074;-4.6024,-1.7844,3.4428;-2.7233,-3.2136,2.9983;-2.2347,-2.1951,1.5445; 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 1364 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 1046 ENuc 1809.2319912341 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 1.937e-05 Time for diagonalization 0.225 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.216 sec Total time needed 0.448 sec 8 8 8 6 6 6 6 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 1 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.509,-.0422,-1.008;.5175,1.9519,-.9593;-5.053,-.9122,-1.0358;2.9724,.2753,-1.982;3.0878,.5426,-.5187;1.8038,-.0601,-1.0733;2.9018,1.4532,-2.9233;3.6782,-.9156,-2.5872;3.949,-.2343,.3954;.5715,.7504,-1.0147;4.1332,.0211,1.6928;-1.8009,.555,-.888;5.0657,-.8131,2.5182;3.4525,1.1292,2.4389;-2.8229,-.219,-1.7091;-2.2943,.4564,.5353;-3.5136,-.0943,.6045;-3.9689,-.4769,-.7462;-1.4637,.9551,1.6613;-4.3456,-.3436,1.8145;-3.9519,-1.5612,2.603;-2.9176,-2.3564,2.3685;2.9755,1.5914,-.2647;1.6519,-1.1186,-.896;2.335,1.2021,-3.8219;2.4433,2.3291,-2.4719;3.9101,1.729,-3.2372;3.6521,-1.7977,-1.9481;3.2101,-1.1897,-3.5338;4.7248,-.6815,-2.7908;4.4845,-1.0763,-.0318;-1.7466,1.6034,-1.1922;5.8619,-.2014,2.9499;4.5413,-1.2775,3.357;5.5334,-1.6053,1.9348;2.7151,1.6662,1.8453;2.9395,.7346,3.3196;4.1818,1.8556,2.8075;-2.4128,-1.1773,-2.0359;-3.1646,.3089,-2.5993;-1.1189,1.973,1.4733;-.5711,.3371,1.7826;-2.0035,.9324,2.6058;-4.3229,.5265,2.4794;-5.3901,-.4499,1.5074;-4.6024,-1.7844,3.4428;-2.7233,-3.2136,2.9983;-2.2347,-2.1951,1.5445; 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 4 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.509,-.0422,-1.008;.5175,1.9519,-.9593;-5.053,-.9122,-1.0358;2.9724,.2753,-1.982;3.0878,.5426,-.5187;1.8038,-.0601,-1.0733;2.9018,1.4532,-2.9233;3.6782,-.9156,-2.5872;3.949,-.2343,.3954;.5715,.7504,-1.0147;4.1332,.0211,1.6928;-1.8009,.555,-.888;5.0657,-.8131,2.5182;3.4525,1.1292,2.4389;-2.8229,-.219,-1.7091;-2.2943,.4564,.5353;-3.5136,-.0943,.6045;-3.9689,-.4769,-.7462;-1.4637,.9551,1.6613;-4.3456,-.3436,1.8145;-3.9519,-1.5612,2.603;-2.9176,-2.3564,2.3685;2.9755,1.5914,-.2647;1.6519,-1.1186,-.896;2.335,1.2021,-3.8219;2.4433,2.3291,-2.4719;3.9101,1.729,-3.2372;3.6521,-1.7977,-1.9481;3.2101,-1.1897,-3.5338;4.7248,-.6815,-2.7908;4.4845,-1.0763,-.0318;-1.7466,1.6034,-1.1922;5.8619,-.2014,2.9499;4.5413,-1.2775,3.357;5.5334,-1.6053,1.9348;2.7151,1.6662,1.8453;2.9395,.7346,3.3197;4.1818,1.8556,2.8075;-2.4128,-1.1773,-2.0359;-3.1646,.3089,-2.5993;-1.1189,1.973,1.4733;-.5711,.3371,1.7826;-2.0035,.9324,2.6058;-4.3229,.5265,2.4794;-5.3901,-.4499,1.5074;-4.6024,-1.7844,3.4428;-2.7233,-3.2136,2.9983;-2.2347,-2.1951,1.5445; -965.40620782 1809.23199123 -2774.63819906 -4904.42415491 2129.78595585 -1926.44719044 961.04098261 2.00454218 82.000128388127 82.000128388127 164.000256776255 -95.140813994367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.7819 -522.9851 -522.8447 -283.3429 -281.9731 -281.7003 -280.6109 -280.5481 -280.1847 -280.1166 -280.0061 -279.9665 -279.9636 -279.9251 -279.9195 -279.8564 -279.6060 -279.5284 -279.5210 -279.4967 -279.4146 -279.3676 -33.6638 -31.5321 -31.1373 -27.5910 -27.0364 -25.4270 -25.1837 -24.0414 -23.5883 -23.2202 -22.5628 -22.1671 -22.0878 -21.7594 -21.4770 -20.2152 -18.8660 -18.3777 -18.2830 -18.2087 -17.5368 -17.0089 -16.6153 -16.1750 -15.9502 -15.7194 -15.6671 -15.6082 -15.2999 -15.2614 -14.7183 -14.6903 -14.4766 -14.4057 -14.1886 -14.0514 -13.8852 -13.7356 -13.6326 -13.4689 -13.2952 -13.2323 -13.1757 -13.0357 -12.9063 -12.6968 -12.6743 -12.6189 -12.3791 -12.3225 -12.0471 -11.6520 -11.2573 -10.9634 -10.4799 -10.2071 -9.7187 -9.5767 -9.3277 -8.6879 0.7214 1.7860 2.3487 2.7077 2.9128 3.1635 3.2879 3.2989 3.6337 3.8135 3.8722 4.2355 4.3849 4.4510 4.5921 4.6066 4.7327 4.8519 4.9033 5.0280 5.0785 5.2092 5.3522 5.4429 5.5648 5.7056 5.7750 5.8946 6.0842 6.1471 6.1993 6.3358 6.3762 6.4298 6.5705 6.6116 6.6966 6.8188 6.9698 6.9727 7.1623 7.3338 7.4068 7.5302 7.6678 7.7407 7.8333 7.9796 8.0580 8.2558 8.4702 8.5708 8.7110 8.7975 8.9333 9.2353 9.4369 9.6120 9.7622 9.9469 10.1083 10.1490 10.2413 10.3478 10.4955 10.5788 10.6803 10.8781 10.9919 11.1567 11.3090 11.3911 11.5198 11.6865 11.8100 11.9337 12.0130 12.1740 12.2069 12.2894 12.3977 12.5051 12.5632 12.6913 12.8037 12.8820 12.9121 13.0735 13.1147 13.2807 13.3280 13.3895 13.4981 13.6242 13.8087 13.8740 13.9385 13.9820 14.0902 14.1157 14.1537 14.2747 14.3870 14.4718 14.6301 14.7088 14.7396 14.8609 14.9411 14.9961 15.0215 15.1792 15.2825 15.3597 15.4515 15.5159 15.5444 15.6310 15.6989 15.9247 15.9901 16.2380 16.2868 16.4168 16.4826 16.6113 16.7314 16.7917 16.8551 16.9495 17.0423 17.3289 17.5202 17.6184 17.6765 17.8006 17.9524 17.9927 18.0833 18.3681 18.6308 18.9082 18.9979 19.3792 19.5538 19.5933 19.7765 19.9137 20.0656 20.1711 20.2921 20.4258 20.6344 20.7204 20.8515 21.0133 21.0402 21.3350 21.4945 21.7060 21.8623 21.9163 22.0952 22.4394 22.6344 22.7727 23.2005 23.3091 23.6057 23.7961 23.8869 24.0331 24.1596 24.4378 24.7372 24.8958 24.9663 25.0061 25.2123 25.6096 25.7793 25.8123 26.0802 26.1578 26.2775 26.6155 26.7253 26.9391 27.1242 27.2071 27.3226 27.5079 27.5892 27.6780 27.7883 27.9755 28.1332 28.1877 28.3045 28.4794 28.6619 28.7981 28.8731 28.9695 29.0664 29.2286 29.3594 29.3789 29.4186 29.7220 29.8600 29.9562 30.2239 30.3469 30.3673 30.4475 30.5636 30.7559 30.8066 31.0020 31.2020 31.3591 31.5139 31.6286 31.8225 31.8709 32.0607 32.0945 32.2284 32.2568 32.4283 32.5764 32.7302 32.7977 32.8803 33.0764 33.1888 33.3860 33.5250 33.8498 33.9042 33.9492 34.3106 34.3796 34.4793 34.5669 34.7732 35.0208 35.2486 35.3444 35.4494 35.6827 35.9519 36.0052 36.0966 36.2416 36.4028 36.5218 36.5657 36.7669 36.8080 37.0142 37.2036 37.3474 37.4495 37.6357 37.7211 37.8482 38.0851 38.2406 38.3543 38.4159 38.4269 38.8446 38.9575 39.1994 39.2685 39.5848 39.7413 39.8834 40.0100 40.1105 40.3254 40.5137 40.7084 40.7632 40.8336 40.9452 41.0965 41.2317 41.4384 41.5610 41.6769 41.8186 41.9336 42.0920 42.1976 42.2796 42.3255 42.4236 42.5542 42.6835 42.8029 42.9027 43.0981 43.1576 43.3227 43.3666 43.4754 43.7181 43.8686 43.9201 44.0010 44.2069 44.3397 44.4564 44.5113 44.7526 44.8319 44.9659 45.0929 45.2536 45.3958 45.6012 45.7096 45.7784 45.8504 45.9531 46.2866 46.4750 46.5314 46.8140 46.9948 47.1977 47.4080 47.5236 47.5485 47.7484 48.0297 48.0968 48.5168 48.6260 48.7811 48.9566 49.3782 49.5266 49.5996 49.8171 50.0905 50.4714 50.7244 50.8965 51.1042 51.3984 51.5116 51.8179 52.3138 52.5694 53.0661 53.2902 53.4402 53.6385 54.0502 54.2630 54.5707 55.0095 55.2676 55.8185 55.9477 56.1034 56.5755 56.7477 57.1902 57.3816 57.4765 57.6302 57.9322 58.2160 58.3508 58.6943 58.9051 59.1840 59.6251 59.8361 60.0767 60.1722 60.2868 60.7005 60.9255 61.4628 61.8964 61.9437 62.1306 62.3462 62.4223 62.4978 62.8754 63.0575 63.1016 63.5885 63.9896 64.2697 64.6322 65.0636 65.2760 66.0156 66.2595 66.5426 66.9295 67.3218 67.5605 68.0628 68.2180 68.5452 68.9285 69.1037 69.3751 69.6311 69.9006 70.5369 70.6884 70.8068 70.9068 70.9750 71.3039 71.5333 71.6935 71.9316 72.2457 72.3378 72.6318 72.7042 72.8328 72.9340 73.0583 73.3462 73.6367 73.7124 74.0600 74.4523 74.5025 74.6963 74.8992 75.0482 75.2466 75.2921 75.3932 75.6476 75.9088 75.9981 76.2134 76.4392 76.5688 76.8913 77.1417 77.3224 77.5057 77.6153 77.8425 77.8831 77.9986 78.3106 78.3650 78.4495 78.6320 78.8299 78.8892 79.1073 79.1605 79.2858 79.6573 79.6765 79.8731 79.9526 80.1903 80.2747 80.3741 80.6698 80.7842 80.9691 81.0435 81.1860 81.2779 81.4887 81.6956 81.7437 81.8927 82.0800 82.1703 82.2193 82.4730 82.5665 82.9117 82.9901 83.0541 83.1596 83.3397 83.4532 83.5114 83.6609 83.7954 83.9203 84.0291 84.4107 84.4719 84.5638 84.6720 84.7935 84.8450 84.9870 85.2255 85.4028 85.5271 85.6131 85.7987 86.0167 86.0625 86.1592 86.2906 86.3285 86.3946 86.6061 86.7584 87.0146 87.1769 87.4339 87.5848 87.7791 87.8643 88.0111 88.1187 88.3362 88.4469 88.6079 88.7415 88.7887 89.0187 89.1205 89.2161 89.4394 89.6461 89.8743 90.1817 90.4008 90.4340 90.5689 90.8280 90.9572 90.9920 91.2878 91.3861 91.4512 91.5206 91.7728 91.9626 92.0653 92.0994 92.2515 92.3727 92.4554 92.6094 92.7689 92.8787 92.9607 93.2421 93.2801 93.3429 93.5934 93.7020 93.8364 94.0306 94.3614 94.4491 94.5340 94.7005 95.0306 95.1788 95.2655 95.3093 95.4960 95.7252 95.8500 96.1403 96.1788 96.2669 96.3556 96.5031 96.6326 96.7908 96.9225 97.0959 97.2141 97.4264 97.5971 97.6367 97.8206 97.9625 98.1888 98.2951 98.5118 98.5946 98.6465 98.9026 99.0212 99.1732 99.2177 99.3747 99.5492 99.5994 99.6957 99.7872 100.1732 100.2314 100.3230 100.5008 100.5713 100.8465 101.1564 101.2832 101.5365 101.6851 101.7933 101.8735 102.0045 102.3967 102.5108 102.6128 102.7377 102.9128 103.1347 103.3404 103.4446 103.5904 103.8595 104.0049 104.2362 104.5663 104.6098 104.9176 105.0023 105.3109 105.4583 105.5010 105.7089 105.8645 106.0309 106.0773 106.2126 106.3077 106.8216 107.0367 107.0915 107.2527 107.5218 107.5737 107.8338 107.9753 108.0788 108.2439 108.4028 108.6129 108.9512 109.0672 109.1787 109.2597 109.2947 109.3289 109.4414 109.6626 110.0552 110.1994 110.2128 110.3688 110.6220 110.7048 110.8453 110.9683 111.1673 111.3177 111.5044 111.5968 111.7819 111.8614 112.1017 112.1844 112.3668 112.4739 112.5177 112.7837 112.9018 113.0694 113.1611 113.2129 113.2736 113.7253 113.7591 113.9491 113.9606 114.1804 114.2378 114.3573 114.5473 114.7697 115.0576 115.0964 115.1884 115.3683 115.5820 115.6545 115.8415 115.9295 116.1151 116.1881 116.3730 116.4261 116.4545 116.6731 116.8758 116.9550 117.0802 117.1560 117.3463 117.5621 117.7925 117.8630 117.9203 118.1283 118.1942 118.3956 118.6215 118.9462 119.0839 119.1845 119.4741 119.6377 120.0094 120.0592 120.2406 120.3197 120.5428 120.6346 120.7134 121.1741 121.4362 121.5177 121.8288 122.1176 122.2371 122.4261 122.5959 122.6373 123.0460 123.5892 123.8165 123.9259 124.0698 124.3949 124.8016 124.9589 124.9651 125.1297 125.3154 125.4995 126.0851 126.2427 126.2822 126.5101 126.8501 127.2103 127.5609 127.7445 128.0872 128.2403 128.3797 128.6909 128.9281 129.1138 129.2747 129.4823 129.7075 129.7794 129.9148 130.3048 130.4517 130.6756 130.8279 130.9114 130.9689 131.1441 131.2895 131.9055 132.0844 132.1377 132.3326 132.4601 133.1434 133.3389 133.4372 133.6257 133.6697 134.0489 134.3228 134.3836 134.5505 135.0866 135.2644 135.9234 136.2904 136.4992 136.9041 137.0327 137.3083 137.8011 138.0928 138.3248 138.6374 138.9799 139.1888 139.6586 139.6851 140.0623 140.3313 140.7628 140.9469 141.0942 141.1980 141.4724 141.7240 141.8425 142.0770 142.3582 142.6252 142.7950 142.9071 143.1894 143.5881 143.7407 144.0611 144.2797 144.4651 144.6262 144.7582 144.8570 145.0794 145.2071 145.2925 145.3678 145.8498 146.1234 146.2130 146.4143 146.6367 146.7756 147.0667 147.2095 147.5591 147.6751 147.8505 148.0106 148.0972 148.2824 148.4766 148.7795 149.0941 149.1536 149.3352 149.5840 149.7303 149.9594 150.0790 150.2007 150.3019 150.5041 150.7822 150.9914 151.1035 151.1613 151.5126 151.6827 152.1009 152.2676 152.5928 152.8448 152.9381 153.3773 153.6669 153.7847 154.1243 154.4794 155.2634 155.4982 156.0549 156.4409 156.7498 157.1714 157.3122 157.3647 157.6072 157.8074 157.9002 157.9501 158.3721 158.7869 159.0500 159.2736 159.4266 159.4989 159.7642 159.9079 160.0733 160.6966 160.9387 161.7177 162.1078 163.1834 165.4317 167.5469 168.5424 172.2975 172.4189 173.2109 174.8947 175.8581 177.1793 178.6542 179.0095 179.9435 182.5754 183.0489 185.6504 186.3879 187.2118 189.0638 189.4475 193.1441 194.3491 195.4582 196.5200 197.1322 199.0326 205.3548 208.2901 614.4546 621.8785 626.2660 626.5607 631.7658 633.6515 638.8196 639.0963 639.9416 640.8682 642.2490 642.7039 644.6488 645.9600 645.9772 647.6019 649.1313 650.1293 651.1011 1199.2232 1201.3037 1213.9614 -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 45 46 47 O O O C C C C 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 H -0.278568 -0.394879 -0.325247 0.110943 -0.033113 -0.047327 -0.252709 -0.278705 -0.184651 0.305257 -0.019645 0.248302 -0.214063 -0.251501 -0.149226 -0.100304 -0.068612 0.239903 -0.233207 -0.087757 -0.155408 -0.204445 0.099122 0.078705 0.085133 0.100404 0.086083 0.073183 0.093594 0.100069 0.084666 0.102826 0.086174 0.084226 0.077723 0.080730 0.083728 0.092718 0.088755 0.087054 0.123496 0.098497 0.095947 0.086008 0.098332 0.102621 0.101464 0.083700 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 O O O C C C C 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 H 8.2786 8.3949 8.3252 5.8891 6.0331 6.0473 6.2527 6.2787 6.1847 5.6947 6.0196 5.7517 6.2141 6.2515 6.1492 6.1003 6.0686 5.7601 6.2332 6.0878 6.1554 6.2044 0.9009 0.9213 0.9149 0.8996 0.9139 0.9268 0.9064 0.8999 0.9153 0.8972 0.9138 0.9158 0.9223 0.9193 0.9163 0.9073 0.9112 0.9129 0.8765 0.9015 0.9041 0.9140 0.9017 0.8974 0.8985 0.9163 8.0000 8.0000 8.0000 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 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 1.0000 -0.2786 -0.3949 -0.3252 0.1109 -0.0331 -0.0473 -0.2527 -0.2787 -0.1847 0.3053 -0.0196 0.2483 -0.2141 -0.2515 -0.1492 -0.1003 -0.0686 0.2399 -0.2332 -0.0878 -0.1554 -0.2044 0.0991 0.0787 0.0851 0.1004 0.0861 0.0732 0.0936 0.1001 0.0847 0.1028 0.0862 0.0842 0.0777 0.0807 0.0837 0.0927 0.0888 0.0871 0.1235 0.0985 0.0959 0.0860 0.0983 0.1026 0.1015 0.0837 2.1227 2.1020 2.1784 3.8042 3.8240 3.8152 3.8999 3.9185 3.9151 4.2531 3.7657 3.7289 3.9427 3.9496 3.8807 3.7271 3.4225 4.0980 3.9382 3.8576 3.8843 3.9304 1.0236 1.0353 1.0027 1.0205 1.0016 1.0070 1.0049 1.0001 1.0163 1.0300 0.9973 0.9987 1.0114 1.0158 0.9995 0.9998 1.0309 1.0293 1.0070 1.0004 1.0056 0.9990 1.0241 1.0093 1.0114 1.0244 2.1227 2.1020 2.1784 3.8042 3.8240 3.8152 3.8999 3.9185 3.9151 4.2531 3.7657 3.7289 3.9427 3.9496 3.8807 3.7271 3.4225 4.0980 3.9382 3.8576 3.8843 3.9304 1.0236 1.0353 1.0027 1.0205 1.0016 1.0070 1.0049 1.0001 1.0163 1.0300 0.9973 0.9987 1.0114 1.0158 0.9995 0.9998 1.0309 1.0293 1.0070 1.0004 1.0056 0.9990 1.0241 1.0093 1.0114 1.0244 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.1535 0.8259 1.9174 2.1303 0.9655 0.9016 0.9490 0.9273 0.8399 1.0060 1.0008 1.0359 1.0130 0.9914 0.9877 0.9905 0.9933 0.9904 0.9977 1.8682 0.9662 0.9638 0.9536 0.9116 0.9581 0.9879 0.9813 0.9862 1.0004 1.0095 0.9859 0.9852 0.9866 0.9855 0.9925 1.6553 0.9626 0.9778 0.9053 0.9854 0.9687 0.9982 0.9626 1.0086 0.9814 1.9040 0.9886 0.9955 0.9979 0 9 0 11 1 9 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 22 5 9 5 23 6 24 6 25 6 26 7 27 7 28 7 29 8 10 8 30 10 12 10 13 11 14 11 15 11 31 12 32 12 33 12 34 13 35 13 36 13 37 14 17 14 38 14 39 15 16 15 18 16 17 16 19 18 40 18 41 18 42 19 20 19 43 19 44 20 21 20 45 21 46 21 47 -0.022946201 -965.429154024607 23.35029 -21.98338 1.36691 -1.20502 1.25257 0.04755 8.64527 -8.02165 0.62361 1.50320 3.82083