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 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 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 3 276.20149999999984 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:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/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;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:.0265,-.567,-.2558;-.6489,-2.3986,.8447;3.906,.3214,-2.5344;-2.1677,.8073,1.4617;-2.5292,.7191,.0166;-2.1016,-.5355,.751;-.9082,1.5402,1.8587;-3.2682,.9359,2.4882;-3.9289,.8572,-.4639;-.8508,-1.2734,.4721;-4.4346,.234,-1.529;1.2768,-1.159,-.6079;-5.8531,.4474,-1.9617;-3.6439,-.714,-2.3776;1.7379,-.6155,-1.9548;2.3612,-.7608,.3667;3.3961,-.1829,-.2555;3.1389,-.0902,-1.703;2.2289,-1.0429,1.8184;4.6763,.3189,.3433;4.4677,1.3678,1.3332;4.2896,2.2252,2.1535;-1.7765,1.1215,-.6558;-2.8987,-1.2186,1.022;-.4897,1.1289,2.78;-1.1396,2.5898,2.0492;-.1355,1.5129,1.0941;-2.9334,.5607,3.4565;-4.1648,.3813,2.2124;-3.552,1.9822,2.6201;-4.5694,1.5414,.0853;1.171,-2.247,-.6193;1.1002,.2045,-2.2908;1.7421,-1.3651,-2.7465;-6.383,1.1371,-1.306;-5.898,.8474,-2.9775;-6.4044,-.4961,-1.9745;-2.6132,-.8241,-2.0479;-4.1024,-1.7061,-2.3821;-3.628,-.3769,-3.4169;3.1651,-.8914,2.3513;1.8821,-2.0626,1.9869;1.4897,-.3785,2.2718;5.227,-.5071,.8037;5.3133,.6981,-.4595;4.1326,2.9918,2.873; 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 1342 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 1018 ENuc 1797.7158970306 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 1.446e-05 Time for diagonalization 0.466 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.265 sec Total time needed 0.738 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 1 276.20149999999984 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:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/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;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:.0265,-.567,-.2558;-.6489,-2.3986,.8447;3.906,.3214,-2.5344;-2.1677,.8073,1.4617;-2.5292,.7191,.0166;-2.1016,-.5355,.751;-.9082,1.5402,1.8587;-3.2682,.9359,2.4882;-3.9289,.8572,-.4639;-.8508,-1.2734,.4721;-4.4346,.234,-1.529;1.2768,-1.159,-.6079;-5.8531,.4474,-1.9617;-3.6439,-.714,-2.3776;1.7379,-.6155,-1.9548;2.3612,-.7608,.3667;3.3961,-.1829,-.2555;3.1389,-.0902,-1.703;2.2289,-1.0429,1.8184;4.6763,.3189,.3433;4.4677,1.3678,1.3332;4.2896,2.2252,2.1535;-1.7765,1.1215,-.6558;-2.8987,-1.2186,1.022;-.4897,1.1289,2.78;-1.1396,2.5898,2.0492;-.1355,1.5129,1.0941;-2.9334,.5607,3.4565;-4.1648,.3813,2.2124;-3.552,1.9822,2.6201;-4.5694,1.5414,.0853;1.171,-2.247,-.6193;1.1002,.2045,-2.2908;1.7421,-1.3651,-2.7465;-6.383,1.1371,-1.306;-5.898,.8474,-2.9775;-6.4044,-.4961,-1.9745;-2.6132,-.8241,-2.0479;-4.1024,-1.7061,-2.3821;-3.628,-.3769,-3.4169;3.1651,-.8914,2.3513;1.8821,-2.0626,1.9869;1.4897,-.3785,2.2718;5.227,-.5071,.8037;5.3133,.6981,-.4595;4.1326,2.9918,2.873; 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:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/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;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:.0265,-.567,-.2558;-.6489,-2.3986,.8447;3.906,.3214,-2.5344;-2.1677,.8073,1.4617;-2.5292,.7191,.0166;-2.1016,-.5355,.751;-.9082,1.5402,1.8587;-3.2682,.9359,2.4882;-3.9289,.8572,-.4639;-.8508,-1.2734,.4721;-4.4346,.234,-1.529;1.2768,-1.159,-.6079;-5.8531,.4474,-1.9617;-3.6439,-.714,-2.3776;1.7379,-.6155,-1.9548;2.3612,-.7608,.3667;3.3961,-.1829,-.2555;3.1389,-.0902,-1.703;2.2289,-1.0429,1.8184;4.6763,.3189,.3433;4.4677,1.3678,1.3332;4.2896,2.2252,2.1535;-1.7765,1.1215,-.6558;-2.8987,-1.2186,1.022;-.4897,1.1289,2.78;-1.1396,2.5898,2.0492;-.1355,1.5129,1.0941;-2.9334,.5607,3.4565;-4.1648,.3813,2.2124;-3.552,1.9822,2.6201;-4.5694,1.5414,.0853;1.171,-2.247,-.6193;1.1002,.2045,-2.2908;1.7421,-1.3651,-2.7465;-6.383,1.1371,-1.306;-5.898,.8474,-2.9775;-6.4044,-.4961,-1.9745;-2.6132,-.8241,-2.0479;-4.1024,-1.7061,-2.3821;-3.628,-.3769,-3.4169;3.1651,-.8914,2.3513;1.8821,-2.0626,1.9869;1.4897,-.3785,2.2718;5.227,-.5071,.8037;5.3133,.6981,-.4595;4.1326,2.9918,2.873; -964.14623313 1797.71589703 -2761.86213016 -4879.80883630 2117.94670614 -1923.96439222 959.81815908 2.00450926 80.999927318615 80.999927318615 161.999854637231 -94.697319737276 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.8489 -523.0137 -522.9699 -283.3583 -282.1453 -281.8561 -280.7928 -280.6422 -280.5695 -280.2739 -280.1853 -280.1327 -280.0666 -279.9978 -279.9437 -279.8625 -279.5883 -279.5561 -279.5201 -279.5182 -279.5148 -279.5119 -33.7169 -31.7076 -31.1446 -27.6627 -27.1618 -25.4395 -25.2199 -24.0571 -23.6228 -23.2462 -22.6374 -22.1607 -22.1154 -21.8935 -21.5963 -20.3981 -19.1435 -18.5157 -18.2957 -17.8121 -17.2687 -17.1723 -16.7056 -16.1457 -16.0495 -15.8199 -15.6586 -15.5805 -15.4364 -15.2770 -14.7725 -14.7028 -14.5789 -14.4209 -14.3374 -14.0173 -13.9620 -13.8552 -13.7509 -13.4649 -13.3834 -13.2487 -13.1403 -13.0157 -12.8829 -12.7612 -12.6561 -12.5065 -12.1628 -11.8199 -11.1986 -11.0304 -10.5926 -10.3044 -10.1457 -9.9303 -9.7162 -9.4369 -8.9080 0.5424 1.8760 2.5489 2.7100 2.8553 3.0122 3.2665 3.2827 3.4496 3.5605 3.8957 3.9874 4.0761 4.1128 4.2952 4.5644 4.6562 4.7341 4.7903 5.0299 5.2073 5.2361 5.3206 5.3663 5.6167 5.6400 5.7942 5.9024 5.9814 6.0675 6.1462 6.2240 6.3254 6.3693 6.4943 6.5526 6.7245 6.8300 7.0492 7.1111 7.2697 7.4040 7.4308 7.7630 7.8208 7.9328 7.9860 8.0731 8.2714 8.2892 8.5224 8.6989 8.8454 9.1301 9.2574 9.4555 9.4756 9.7086 9.8634 10.0770 10.1194 10.1534 10.4358 10.5178 10.5985 10.6662 10.8093 10.9269 10.9828 11.1629 11.2972 11.4858 11.5758 11.8502 11.9788 12.0474 12.1406 12.2603 12.3792 12.4326 12.4591 12.6494 12.7813 12.8276 13.0096 13.0924 13.2115 13.3004 13.3586 13.4566 13.5996 13.6776 13.7601 13.7717 13.8765 13.9810 14.0357 14.2085 14.2536 14.3497 14.3785 14.5779 14.6285 14.7237 14.8055 14.8819 14.9323 15.0202 15.1315 15.2209 15.3134 15.4701 15.4838 15.6172 15.6226 15.7306 15.9868 16.0069 16.1412 16.2201 16.3050 16.3974 16.4954 16.7283 16.8793 16.9779 17.1490 17.2515 17.3084 17.3877 17.5837 17.6092 17.8239 18.2013 18.2950 18.4068 18.5798 18.6535 18.7366 19.0135 19.1878 19.2436 19.3221 19.4857 19.6404 19.9045 20.0087 20.2458 20.3029 20.3578 20.7959 20.8081 20.9753 21.1037 21.3290 21.5336 21.7679 21.9327 22.1831 22.3704 22.5685 22.6917 23.0073 23.0838 23.3189 23.4919 23.8721 23.9408 24.1637 24.2362 24.4683 24.7823 25.0449 25.2099 25.3287 25.5847 25.6828 25.8672 25.8821 26.0172 26.3476 26.5259 26.6934 26.8512 26.9155 27.2532 27.3459 27.5703 27.6045 27.7103 27.8300 27.9920 28.0444 28.1287 28.1881 28.3689 28.5436 28.6391 28.8214 28.9996 29.1132 29.2900 29.4307 29.4601 29.5446 29.6154 29.6801 29.7902 30.0026 30.2507 30.6399 30.6853 30.7022 30.8480 30.8766 31.2935 31.4243 31.4468 31.6106 31.6694 31.7622 31.8372 32.0752 32.2022 32.4670 32.4901 32.6480 32.6725 32.8316 33.0160 33.1053 33.2328 33.4684 33.5656 33.6623 33.8495 34.0388 34.2818 34.3464 34.5756 34.6770 34.7944 34.9453 35.2328 35.3640 35.4796 35.6456 35.7461 35.8406 36.0342 36.2515 36.3750 36.6566 36.9797 37.0773 37.2281 37.3197 37.5178 37.6055 37.8238 38.0952 38.2379 38.3316 38.4166 38.5342 38.5908 38.7606 38.8743 38.9647 39.0599 39.2247 39.3857 39.5845 39.8824 40.0749 40.2258 40.3100 40.5327 40.6243 40.9494 41.0831 41.1770 41.2832 41.4541 41.5986 41.7637 41.8748 41.9554 42.0147 42.1157 42.2429 42.3803 42.4285 42.5750 42.7222 42.7834 42.8805 43.0944 43.1850 43.3047 43.4531 43.6043 43.6841 43.7866 43.8472 43.9950 44.1644 44.5588 44.5758 44.6782 44.7757 44.8558 45.1767 45.3144 45.3757 45.5340 45.5615 45.7246 45.7602 45.8922 46.1608 46.2261 46.3865 46.8158 47.0246 47.1236 47.3045 47.6013 47.7866 48.0384 48.0546 48.4029 48.4579 48.8824 49.0961 49.2005 49.4716 49.5699 49.8733 50.1423 50.3526 50.5528 50.7764 51.2969 51.4885 51.5630 51.7661 52.0304 52.4631 52.9317 53.1752 53.3791 53.4836 53.8940 54.2434 54.4318 54.7907 54.9600 55.1549 55.7022 56.0638 56.3479 56.4839 56.7712 57.0146 57.3747 57.6456 58.0745 58.3357 58.4038 58.5318 58.9755 59.1663 59.6006 59.8896 59.9831 60.3997 60.7010 60.9238 61.0608 61.6677 61.8087 61.9076 62.1152 62.2955 62.5454 62.9736 63.0956 63.5806 63.7870 63.9741 64.5149 64.8061 64.9930 65.1300 66.2769 66.4910 66.6859 66.8295 67.2720 67.3148 67.6593 68.0173 68.3688 68.5612 68.9045 69.2766 69.7311 70.0434 70.2389 70.2721 70.7022 70.7406 70.8578 70.9564 71.1052 71.3537 71.6207 71.7826 72.0295 72.3511 72.4638 72.6346 73.0138 73.1714 73.2471 73.3658 73.5335 73.8347 74.0565 74.0974 74.2815 74.6001 74.8176 75.0428 75.1780 75.4496 75.5413 75.6876 75.8849 75.9935 76.3176 76.5661 76.8867 77.0525 77.3041 77.5400 77.6262 77.9448 78.0948 78.1473 78.2575 78.5004 78.5826 78.7462 78.8827 79.1653 79.2463 79.4365 79.5074 79.6398 79.8446 79.9269 80.0097 80.1859 80.2452 80.5214 80.6865 80.7987 80.9367 81.0272 81.1477 81.3331 81.3599 81.5423 81.5774 81.8892 81.9021 81.9679 82.3249 82.6137 82.7132 82.7609 82.9275 82.9445 83.1087 83.2376 83.2765 83.4753 83.4964 83.6540 83.8818 84.1670 84.2648 84.5081 84.5703 84.7061 84.7786 84.8155 84.9005 85.1657 85.2206 85.2397 85.5093 85.5911 85.8234 85.9549 86.0087 86.2671 86.3555 86.4797 86.5574 86.7575 86.8691 87.0358 87.0523 87.2598 87.3439 87.4692 87.5931 87.8371 87.9972 88.2109 88.4186 88.4852 88.6949 88.7570 89.0239 89.1477 89.2484 89.4497 89.5690 89.6974 89.9001 90.0438 90.3299 90.5000 90.6145 90.8112 90.9216 90.9643 91.1899 91.3751 91.4414 91.7686 91.8254 92.1280 92.2617 92.2988 92.4502 92.5308 92.6195 92.8647 92.9317 93.0315 93.2009 93.3094 93.5674 93.9373 93.9843 94.0776 94.2616 94.4172 94.5597 94.6479 94.7615 94.8298 95.0183 95.1027 95.1548 95.5312 95.6796 95.9200 96.0490 96.1389 96.2490 96.4608 96.7142 96.7441 96.7915 96.9509 97.1738 97.4285 97.5510 97.6125 97.7138 98.1025 98.3071 98.3359 98.5008 98.7256 98.8442 99.1300 99.3744 99.4211 99.5178 99.8315 99.8429 99.9239 100.0273 100.1689 100.2549 100.3389 100.4729 100.8822 100.9487 101.0444 101.3070 101.3494 101.5824 101.9285 102.0108 102.3081 102.4939 102.6856 102.7535 102.9601 103.1622 103.3118 103.4733 103.7484 103.8932 104.1450 104.2681 104.4875 104.6022 104.7459 105.1469 105.2482 105.6342 105.9357 106.0519 106.2311 106.2990 106.5065 106.8124 107.0544 107.2273 107.3566 107.7233 107.9044 108.0008 108.2268 108.2777 108.4162 108.5748 108.7582 109.0291 109.2628 109.3614 109.5784 109.6379 109.7166 109.8655 109.9700 110.1400 110.2569 110.4618 110.6138 110.7885 111.0107 111.1424 111.2508 111.2976 111.5946 111.6869 111.7781 111.9065 112.0628 112.3229 112.4489 112.5473 112.7883 112.9313 113.0713 113.2658 113.4810 113.5845 113.8463 113.9192 114.0489 114.1927 114.3513 114.4588 114.6973 114.7222 115.0041 115.1293 115.2446 115.3822 115.5436 115.7212 116.0148 116.1372 116.2507 116.3814 116.4514 116.6720 116.7617 117.0354 117.1155 117.1994 117.2418 117.3953 117.5902 117.6725 117.8678 117.9986 118.1942 118.3661 118.4752 118.7847 118.8847 119.2351 119.3727 119.5210 119.6127 119.9256 120.0661 120.4156 120.5850 120.8194 121.0321 121.1137 121.3262 121.4763 121.7627 121.9934 122.3920 122.5270 122.8673 122.9044 123.1531 123.4558 123.7770 123.8157 124.0276 124.3672 124.6633 124.7184 124.9929 125.1037 125.5953 125.6695 125.9465 126.2492 126.5350 126.8272 127.1599 127.7268 127.7555 128.0264 128.6274 128.6725 128.9321 129.3271 129.5575 129.5917 130.1191 130.2221 130.3551 130.4303 130.4422 130.7733 130.8373 131.0928 131.2319 131.4763 131.5880 131.8555 132.0939 132.7735 133.0504 133.2269 133.3585 133.5981 133.6448 134.2328 134.4545 134.6624 134.8981 134.9774 135.5332 135.7830 136.4968 136.5551 137.3403 137.8674 137.8964 138.1845 138.5122 138.7877 139.0484 139.7870 140.1276 140.4375 140.6310 140.8629 140.8880 141.1390 141.3027 141.4316 141.5194 141.6888 142.0199 142.3202 142.5139 142.6349 143.0631 143.1551 143.5059 143.5700 143.6768 144.0621 144.2264 144.4799 144.5493 144.9665 145.0156 145.1428 145.2798 145.5140 145.6015 145.7672 145.9926 146.4485 146.5382 146.6974 146.8565 147.1559 147.3480 147.6121 147.7854 148.0063 148.2190 148.2510 148.3449 148.5661 148.8565 149.0858 149.2282 149.5171 149.6204 149.7996 149.9781 150.1565 150.3518 150.6174 150.9944 151.1210 151.1779 151.2563 151.6308 152.2332 152.3007 152.4477 152.6314 152.8939 153.1837 153.4710 153.8110 154.1372 154.5542 154.9241 155.0332 155.5058 155.5542 156.4259 156.8674 157.2680 157.3448 157.5570 157.7665 157.9848 158.2575 158.7176 158.8788 159.0700 159.2306 159.7957 159.9108 160.0982 160.4927 160.7334 160.9917 161.3159 161.5703 162.1372 165.4166 165.7607 168.8855 169.5043 172.1637 173.0052 173.3720 176.1432 177.0973 177.7175 178.8306 179.8272 182.3363 182.4119 186.1145 186.3722 187.3913 188.5752 188.9062 193.5476 194.3206 195.2449 196.3779 197.0838 198.8691 206.2109 208.9267 613.5579 621.1760 625.0615 631.4735 633.5772 635.5929 639.1504 639.4281 640.3976 642.4073 643.7524 644.4443 645.0991 645.3794 647.8612 648.6769 650.4112 651.2370 651.6529 1198.8586 1199.8764 1213.8197 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 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 -0.272368 -0.361666 -0.329240 0.149553 0.006522 -0.115615 -0.298492 -0.281041 -0.260744 0.324987 -0.001311 0.178507 -0.211043 -0.220274 -0.131811 -0.047501 -0.058171 0.219204 -0.240098 -0.160779 -0.412170 0.090755 0.102184 0.090114 0.092601 0.093813 0.094182 0.093736 0.086112 0.090901 0.094421 0.102408 0.089656 0.090268 0.078974 0.087215 0.086116 0.069002 0.090157 0.091153 0.095980 0.124637 0.104812 0.119555 0.120240 0.244557 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 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 8.2724 8.3617 8.3292 5.8504 5.9935 6.1156 6.2985 6.2810 6.2607 5.6750 6.0013 5.8215 6.2110 6.2203 6.1318 6.0475 6.0582 5.7808 6.2401 6.1608 6.4122 5.9092 0.8978 0.9099 0.9074 0.9062 0.9058 0.9063 0.9139 0.9091 0.9056 0.8976 0.9103 0.9097 0.9210 0.9128 0.9139 0.9310 0.9098 0.9088 0.9040 0.8754 0.8952 0.8804 0.8798 0.7554 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 -0.2724 -0.3617 -0.3292 0.1496 0.0065 -0.1156 -0.2985 -0.2810 -0.2607 0.3250 -0.0013 0.1785 -0.2110 -0.2203 -0.1318 -0.0475 -0.0582 0.2192 -0.2401 -0.1608 -0.4122 0.0908 0.1022 0.0901 0.0926 0.0938 0.0942 0.0937 0.0861 0.0909 0.0944 0.1024 0.0897 0.0903 0.0790 0.0872 0.0861 0.0690 0.0902 0.0912 0.0960 0.1246 0.1048 0.1196 0.1202 0.2446 2.0651 2.1374 2.1743 3.6820 3.7926 3.8446 3.9000 3.9174 3.9036 4.2205 3.7367 3.7981 3.9422 3.9439 3.8766 3.6737 3.4753 4.1183 3.9547 3.9161 3.8626 3.5795 1.0202 1.0296 0.9975 1.0085 1.0135 1.0056 1.0052 1.0005 1.0097 1.0283 1.0302 1.0270 1.0098 0.9987 0.9990 1.0216 1.0018 1.0014 1.0041 1.0109 0.9981 0.9852 1.0193 0.9735 2.0651 2.1374 2.1743 3.6820 3.7926 3.8446 3.9000 3.9174 3.9036 4.2205 3.7367 3.7981 3.9422 3.9439 3.8766 3.6737 3.4753 4.1183 3.9547 3.9161 3.8626 3.5795 1.0202 1.0296 0.9975 1.0085 1.0135 1.0056 1.0052 1.0005 1.0097 1.0283 1.0302 1.0270 1.0098 0.9987 0.9990 1.0216 1.0018 1.0014 1.0041 1.0109 0.9981 0.9852 1.0193 0.9735 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.1365 0.8268 1.9661 2.1071 0.9416 0.8817 0.9239 0.9242 0.8998 0.9521 1.0063 1.0196 1.0164 1.0063 0.9902 0.9915 0.9905 0.9958 0.9986 1.8640 0.9976 0.9646 0.9634 0.9144 0.9895 0.9912 0.9977 0.9835 0.9838 0.9988 0.9847 0.9864 0.9994 0.9848 0.9907 1.6459 0.9537 0.9799 0.9092 1.0020 0.9859 0.9621 1.1115 -0.1064 1.0036 0.9896 2.7056 0.9162 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 34 12 35 12 36 13 37 13 38 13 39 14 17 14 32 14 33 15 16 15 18 16 17 16 19 18 40 18 41 18 42 19 20 19 21 19 43 19 44 20 21 21 45 -0.023463281 -964.169696412498 -23.95416 22.92198 -1.03218 4.34884 -4.21009 0.13875 4.39450 -3.78299 0.61151 1.20772 3.06979