Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O N N 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 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.3291,1.3634,1.3989;-.2176,-.7098,.7513;2.1188,2.3027,-.9352;2.8443,-1.6324,1.255;2.3202,.4813,.4555;3.1125,-1.0313,-.9509;-2.4807,1.0048,-.6761;-3.0387,.1433,.4193;-1.8567,1.0341,.7081;-3.2246,2.2495,-1.095;-1.7583,.3362,-1.8202;-4.3364,.4215,1.0674;-.5283,.434,.9478;-5.3735,-.4139,1.1533;-6.6317,-.0084,1.8614;-5.4003,-1.7962,.5751;1.6726,.9898,1.6263;2.4257,1.1612,-.7324;2.7653,-.847,.352;2.9947,.1694,-1.728;3.7832,-2.2149,-1.415;5.1844,-1.9736,-1.7535;6.3272,-1.7561,-2.0461;-2.7744,-.9049,.3308;-2.0455,1.9416,1.2718;-3.703,2.7589,-.2598;-2.5439,2.9594,-1.5677;-4.005,2.0014,-1.8165;-1.2868,-.6013,-1.5333;-2.465,.1183,-2.623;-.988,.9944,-2.2291;-4.4449,1.4021,1.5218;-7.4929,-.0504,1.1897;-6.8507,-.6863,2.6901;-6.5697,1.0019,2.2641;-5.5936,-2.5383,1.3535;-6.2121,-1.89,-.1506;-4.4788,-2.0765,.0703;2.1582,1.9053,1.9564;1.7555,.2275,2.4018;2.3142,.059,-2.5773;3.9593,.5195,-2.1089;3.2632,-2.6178,-2.2891;3.7119,-2.9686,-.6297;7.3441,-1.5763,-2.2997; 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 1369 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 1021 ENuc 1951.8876097415 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 1.554e-05 Time for diagonalization 0.212 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.196 sec Total time needed 0.414 sec 8 8 8 8 7 7 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 1 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.3291,1.3634,1.3989;-.2176,-.7098,.7513;2.1188,2.3027,-.9352;2.8443,-1.6324,1.255;2.3202,.4813,.4555;3.1125,-1.0313,-.9509;-2.4807,1.0048,-.6761;-3.0387,.1433,.4193;-1.8567,1.0341,.7081;-3.2246,2.2495,-1.095;-1.7583,.3362,-1.8202;-4.3364,.4215,1.0674;-.5283,.434,.9478;-5.3735,-.4139,1.1533;-6.6317,-.0084,1.8614;-5.4003,-1.7962,.5751;1.6726,.9898,1.6263;2.4257,1.1612,-.7324;2.7653,-.847,.352;2.9947,.1694,-1.728;3.7832,-2.2149,-1.415;5.1844,-1.9736,-1.7535;6.3272,-1.7561,-2.0461;-2.7744,-.9049,.3308;-2.0455,1.9416,1.2718;-3.703,2.7589,-.2598;-2.5439,2.9594,-1.5677;-4.005,2.0014,-1.8165;-1.2868,-.6013,-1.5333;-2.465,.1183,-2.623;-.988,.9944,-2.2291;-4.4449,1.4021,1.5218;-7.4929,-.0504,1.1897;-6.8507,-.6863,2.6901;-6.5697,1.0019,2.2641;-5.5936,-2.5383,1.3535;-6.2121,-1.89,-.1506;-4.4788,-2.0765,.0703;2.1582,1.9053,1.9564;1.7555,.2275,2.4018;2.3142,.059,-2.5773;3.9593,.5195,-2.1089;3.2632,-2.6178,-2.2891;3.7119,-2.9686,-.6297;7.3441,-1.5763,-2.2997; 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 4 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.3291,1.3634,1.3989;-.2176,-.7098,.7513;2.1188,2.3027,-.9352;2.8443,-1.6324,1.255;2.3202,.4813,.4555;3.1125,-1.0313,-.9509;-2.4807,1.0048,-.6761;-3.0387,.1433,.4193;-1.8567,1.0341,.7081;-3.2246,2.2495,-1.095;-1.7583,.3362,-1.8202;-4.3364,.4215,1.0674;-.5283,.434,.9478;-5.3735,-.4139,1.1533;-6.6317,-.0084,1.8614;-5.4003,-1.7962,.5751;1.6726,.9898,1.6263;2.4257,1.1612,-.7324;2.7653,-.847,.352;2.9947,.1694,-1.728;3.7832,-2.2149,-1.415;5.1844,-1.9736,-1.7535;6.3272,-1.7561,-2.0461;-2.7744,-.9049,.3308;-2.0455,1.9416,1.2718;-3.703,2.7589,-.2598;-2.5439,2.9594,-1.5677;-4.005,2.0014,-1.8165;-1.2868,-.6013,-1.5333;-2.465,.1183,-2.623;-.988,.9944,-2.2291;-4.4449,1.4021,1.5218;-7.4929,-.0504,1.1897;-6.8507,-.6863,2.6901;-6.5697,1.0019,2.2641;-5.5936,-2.5383,1.3535;-6.2121,-1.89,-.1506;-4.4788,-2.0765,.0703;2.1582,1.9053,1.9564;1.7555,.2275,2.4018;2.3142,.059,-2.5773;3.9593,.5195,-2.1089;3.2632,-2.6178,-2.2891;3.7119,-2.9686,-.6297;7.3441,-1.5763,-2.2997; -1071.51701370 1951.88760974 -3023.40462345 -5335.89855085 2312.49392740 -2138.45920928 1066.94219558 2.00428778 85.000042231231 85.000042231231 170.000084462462 -102.629013958331 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.7875 -523.1640 -522.9764 -522.7794 -394.0615 -393.8266 -283.5690 -283.2948 -283.2094 -282.5606 -281.7715 -281.4042 -280.4545 -280.2091 -280.0958 -279.9850 -279.9587 -279.8510 -279.4522 -279.4392 -279.4222 -279.4036 -279.3890 -33.8571 -32.9247 -32.1107 -31.1848 -30.2779 -28.9297 -27.5076 -25.3631 -25.2975 -23.9994 -23.6003 -23.2669 -22.6419 -22.1952 -22.0283 -21.9268 -20.9154 -20.2399 -19.3905 -18.3673 -18.1026 -17.8819 -17.6093 -17.3987 -17.1852 -16.5728 -16.4480 -16.2534 -15.8366 -15.6620 -15.4897 -15.4439 -15.2531 -15.0808 -14.7314 -14.6989 -14.5934 -14.4393 -14.3730 -14.0492 -13.9960 -13.5971 -13.5701 -13.3105 -13.1334 -13.0934 -12.8821 -12.7261 -12.5396 -12.2389 -11.5992 -11.5694 -11.1113 -10.8750 -10.7250 -10.6530 -10.4895 -10.4053 -10.0898 -10.0262 -9.7042 -8.5698 1.7024 2.0952 2.4661 2.6264 2.6745 2.9862 3.1778 3.5308 3.5642 3.6147 4.0106 4.0318 4.1000 4.3128 4.4814 4.5377 4.7016 4.7970 4.9371 4.9826 5.1556 5.2675 5.3758 5.3778 5.6185 5.7020 5.7621 5.9081 5.9872 6.1863 6.2889 6.3140 6.3742 6.5585 6.7182 6.7511 6.8581 6.9679 7.1383 7.2051 7.3525 7.4535 7.6191 7.7248 7.8395 7.9433 8.1119 8.2926 8.4402 8.5008 8.6339 8.7024 8.9595 9.2169 9.2950 9.3916 9.6363 9.7875 9.9407 10.0616 10.2012 10.2742 10.4711 10.6089 10.6470 10.7690 10.9717 11.0384 11.1137 11.1171 11.3716 11.4619 11.5703 11.6726 11.8470 11.9689 12.0021 12.0912 12.2865 12.3352 12.5834 12.6907 12.7593 12.8657 13.0053 13.0791 13.1678 13.3417 13.4455 13.4542 13.4924 13.6740 13.7110 13.8235 13.9591 14.0588 14.1272 14.3250 14.4320 14.5556 14.6942 14.7748 14.8580 14.9452 15.0658 15.1695 15.2187 15.2427 15.3290 15.4116 15.6304 15.7132 15.7668 15.8315 15.8718 15.9892 16.2147 16.2554 16.3354 16.3699 16.5501 16.6913 16.9612 17.1357 17.1898 17.3380 17.4580 17.5996 17.6413 17.7456 17.8945 18.0095 18.2235 18.3807 18.5944 18.6228 18.7136 18.9595 19.0044 19.2132 19.3014 19.5513 19.6157 19.7444 19.9591 20.0317 20.1742 20.3678 20.4733 20.5819 20.9441 21.1193 21.2871 21.6148 21.7417 21.8631 21.9531 22.0693 22.4088 22.5175 22.8127 23.1090 23.2896 23.5841 23.6225 23.8308 24.0296 24.0463 24.4015 24.4850 24.6194 24.7813 25.0160 25.1736 25.2710 25.5084 25.7094 25.9728 26.1019 26.2938 26.4600 26.5392 26.8426 26.9038 26.9922 27.2711 27.5149 27.5927 27.6221 27.6568 27.8799 27.9983 28.2956 28.3275 28.5500 28.6192 28.6768 28.8301 28.9806 29.0823 29.2175 29.2665 29.5666 29.7984 29.9096 29.9828 30.0461 30.2012 30.4533 30.6003 30.7461 30.9163 31.1108 31.1294 31.4002 31.5113 31.5598 31.6292 31.7702 31.8906 32.1120 32.1937 32.3870 32.4444 32.6104 32.6852 32.7807 32.9555 33.1810 33.3567 33.4219 33.4607 33.6403 33.9222 34.0226 34.2262 34.2599 34.3992 34.7529 34.8695 34.9289 35.0408 35.3147 35.4581 35.8588 35.8746 36.1007 36.2142 36.5930 36.7027 36.8320 36.9030 37.0671 37.2747 37.3072 37.6795 37.7407 37.8831 38.0165 38.3775 38.4327 38.7194 38.8376 39.0415 39.0712 39.2145 39.4619 39.5550 39.6718 39.7140 40.1077 40.2155 40.4048 40.6280 40.9044 40.9878 41.3210 41.4358 41.4493 41.5617 41.6796 41.8296 42.0237 42.0687 42.2246 42.3277 42.3695 42.4451 42.5910 42.7384 42.8697 42.9574 43.1883 43.3004 43.4496 43.5313 43.7031 43.9009 43.9818 44.0384 44.0977 44.3232 44.5263 44.7082 44.8068 44.9090 45.0714 45.2568 45.4406 45.5504 45.6806 45.9162 46.0898 46.1745 46.3955 46.5039 46.5252 46.8000 46.9955 47.1298 47.3581 47.5742 47.7317 47.9039 47.9899 48.1721 48.4753 48.7079 48.8702 48.9548 49.0386 49.2594 49.6265 50.2269 50.5111 50.6337 50.6874 50.8337 51.2087 51.2303 51.8765 52.0628 52.1269 52.5338 52.6744 52.8786 53.1030 53.4838 53.6356 54.1349 54.4151 54.6970 54.7342 55.1302 55.5449 56.1406 56.1980 56.6382 57.1634 57.3849 57.6630 58.0580 58.1986 58.4961 58.6463 58.8836 59.0803 59.2025 59.6341 59.7486 59.8521 60.1668 60.2672 60.4722 60.5294 60.8229 61.3241 61.6699 62.0292 62.1280 62.4337 62.7405 62.9127 63.3005 63.5258 64.1749 64.3894 64.7411 64.9680 65.0600 65.4499 65.8694 66.1910 66.2958 66.7347 67.0963 67.2642 67.3323 68.1642 68.3095 68.9338 69.1066 69.5755 69.6283 69.7761 70.1881 70.2792 70.5481 70.6560 70.8909 71.2334 71.2964 71.6074 71.7580 72.0357 72.1810 72.4051 72.4836 72.6733 72.7288 72.8404 73.1038 73.2367 73.4922 73.6777 74.1293 74.2160 74.4291 74.5109 74.6427 74.6737 74.9395 75.3092 75.3923 75.8802 76.2135 76.4650 76.6713 76.9353 76.9969 77.3027 77.4614 77.6420 77.7596 77.8134 78.0812 78.2758 78.4089 78.7452 78.9596 78.9976 79.0752 79.2429 79.4411 79.4996 79.5416 79.7120 79.8514 79.9313 80.1223 80.2769 80.5262 80.5521 80.7133 80.9907 81.1305 81.1676 81.3893 81.4797 81.5882 81.8676 81.9381 82.0666 82.1843 82.2414 82.4647 82.5548 82.5932 82.8256 82.9678 83.0937 83.1934 83.2642 83.4473 83.6420 83.6629 83.7541 83.8405 83.9762 83.9957 84.3973 84.6185 84.7451 84.8564 84.9162 84.9720 85.2197 85.4608 85.6058 85.6298 85.9158 85.9884 86.0544 86.1403 86.2636 86.4310 86.4892 86.7832 86.8285 86.9543 87.0422 87.1636 87.4680 87.5794 87.7279 87.9320 88.0546 88.2969 88.5433 88.7914 88.9371 89.0245 89.2211 89.4557 89.5525 89.6456 89.7772 89.8819 90.0204 90.2607 90.4410 90.5516 90.7007 90.9185 90.9881 91.2754 91.6675 91.8185 91.9441 91.9631 92.1621 92.2688 92.3959 92.6845 92.7871 92.9993 93.1628 93.2289 93.3621 93.3959 93.5534 93.5842 93.6862 93.9138 94.0332 94.4058 94.5618 94.6840 94.8348 94.9636 95.0250 95.1612 95.2317 95.4201 95.7310 95.8311 95.9647 96.1251 96.3327 96.5772 96.6012 96.9560 97.0241 97.2887 97.5151 97.6928 97.8394 97.9374 98.0909 98.2932 98.4942 98.6535 98.7529 98.9653 99.0585 99.2825 99.4088 99.6744 99.8854 99.9291 100.1620 100.2057 100.4336 100.4986 100.8531 101.0031 101.1438 101.2481 101.3555 101.5722 101.7709 101.9175 102.1263 102.2153 102.3011 102.4159 102.5915 102.9690 103.1086 103.1876 103.5694 103.6657 103.8451 103.9733 104.4397 104.8189 104.8549 105.0211 105.3114 105.3856 105.5112 105.7104 105.9459 106.1559 106.3774 106.4981 106.9841 107.1747 107.3193 107.5331 107.8667 108.1815 108.2969 108.5514 108.6282 108.7269 108.7693 109.0244 109.1983 109.2742 109.4947 109.5764 109.7661 109.9357 110.2053 110.4740 110.5698 110.6188 110.8446 111.0999 111.3488 111.4513 111.6347 111.6880 111.9426 111.9838 112.0813 112.3284 112.5851 112.7242 112.9342 113.0123 113.1030 113.2872 113.4406 113.6262 113.9127 114.2774 114.2945 114.5141 114.5566 114.6911 114.8507 114.9759 115.0617 115.4024 115.4470 115.6775 115.8433 115.9930 116.2435 116.3992 116.6012 116.8028 116.8476 117.0173 117.1388 117.2470 117.4040 117.4318 117.5248 117.6657 118.0400 118.0952 118.2417 118.6717 118.9217 119.2003 119.2785 119.4325 119.5199 119.9134 120.2086 120.3772 120.7814 120.9202 121.0241 121.1559 121.2546 121.5791 122.0107 122.3228 122.5825 122.6671 123.0486 123.3385 123.4830 123.8509 123.9920 124.2435 124.7934 125.1978 125.2768 125.6517 125.9121 126.0862 126.4090 126.7286 127.1800 127.4185 127.8549 128.0299 128.2454 128.4073 128.6118 128.7642 128.9239 129.0045 129.2961 129.5747 129.7810 129.9812 130.2230 130.3314 130.6408 130.8797 131.0775 131.3657 131.7093 131.8830 131.9683 132.0252 132.9238 133.3503 133.4849 133.6849 133.8053 134.1515 134.2514 134.6051 134.8556 135.0092 135.4112 135.4712 135.6376 136.2186 137.0152 137.4919 137.6709 138.1870 138.5617 138.9075 139.0087 139.6067 139.7244 139.8619 140.0588 140.2231 140.6245 140.8161 141.0375 141.1632 141.5306 141.6189 141.7267 142.0853 142.4280 142.6867 142.7697 142.8823 143.1775 143.3458 143.6379 143.8450 144.1044 144.2593 144.3167 144.6891 144.8466 144.9459 145.1024 145.2319 145.4882 145.5594 145.7509 146.0384 146.1024 146.2890 146.5190 146.5816 146.7180 146.8065 147.2356 147.4052 147.5676 147.8662 148.0339 148.0936 148.6768 148.8640 148.9650 149.0803 149.1741 149.2524 149.4539 149.6062 149.6527 149.9164 150.3528 150.5682 150.6484 150.9687 151.2082 151.2437 151.5404 151.5951 151.6881 151.8674 152.7455 153.1393 153.4670 153.5626 153.7626 153.8642 154.0608 154.5524 154.6280 154.7183 155.0163 155.0832 155.8079 156.5105 156.7651 157.1694 157.3926 157.5404 157.6184 157.7289 157.8502 158.9208 159.0154 159.2185 159.5492 159.6545 159.7239 159.9215 160.4140 160.5063 161.6764 161.7954 162.4255 162.8207 163.4465 163.9872 164.8215 165.9681 167.3113 167.5927 167.9887 169.2084 169.4692 171.5660 172.7897 172.9572 173.2703 174.1079 176.4391 176.4858 177.2250 177.3426 178.8578 179.6665 180.4720 181.5114 182.6942 183.4160 186.1336 186.9326 188.2763 188.4474 189.0120 189.7197 192.5794 192.9416 193.5720 195.6388 196.4809 196.9488 197.3697 199.4610 200.9721 205.1359 206.4268 621.4180 627.5808 630.6711 635.2260 635.6429 638.1450 639.8063 642.6820 643.1879 643.4290 644.8115 645.8179 647.7507 648.9261 649.7445 650.2995 651.3926 902.5204 905.5025 1199.8708 1200.1044 1201.4182 1209.8868 -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 O O O O N N 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 -0.256398 -0.379040 -0.336724 -0.375740 -0.151725 -0.153981 0.114210 0.038226 -0.108923 -0.242270 -0.283214 -0.193930 0.341045 -0.043996 -0.206276 -0.235465 0.080160 0.207006 0.354515 -0.023829 -0.091161 -0.400471 0.104258 0.091649 0.072324 0.070752 0.098155 0.089861 0.094857 0.090573 0.089421 0.074741 0.083534 0.085694 0.076603 0.087515 0.084659 0.082498 0.124659 0.133009 0.099695 0.110720 0.124163 0.130926 0.247714 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 O O O O N N 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 8.2564 8.3790 8.3367 8.3757 7.1517 7.1540 5.8858 5.9618 6.1089 6.2423 6.2832 6.1939 5.6590 6.0440 6.2063 6.2355 5.9198 5.7930 5.6455 6.0238 6.0912 6.4005 5.8957 0.9084 0.9277 0.9292 0.9018 0.9101 0.9051 0.9094 0.9106 0.9253 0.9165 0.9143 0.9234 0.9125 0.9153 0.9175 0.8753 0.8670 0.9003 0.8893 0.8758 0.8691 0.7523 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 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 -0.2564 -0.3790 -0.3367 -0.3757 -0.1517 -0.1540 0.1142 0.0382 -0.1089 -0.2423 -0.2832 -0.1939 0.3410 -0.0440 -0.2063 -0.2355 0.0802 0.2070 0.3545 -0.0238 -0.0912 -0.4005 0.1043 0.0916 0.0723 0.0708 0.0982 0.0899 0.0949 0.0906 0.0894 0.0747 0.0835 0.0857 0.0766 0.0875 0.0847 0.0825 0.1247 0.1330 0.0997 0.1107 0.1242 0.1309 0.2477 2.1301 2.1237 2.1790 2.1533 3.0995 3.1273 3.7343 3.7809 3.8963 3.9095 3.9095 3.8991 4.2444 3.8132 3.9372 3.9469 3.9184 4.2739 4.3301 3.9030 3.9224 3.7856 3.6277 1.0340 1.0388 1.0108 1.0034 1.0045 1.0182 1.0045 1.0047 1.0200 0.9984 0.9979 1.0123 0.9992 0.9993 1.0147 0.9922 1.0154 1.0075 1.0107 0.9836 1.0110 0.9712 2.1301 2.1237 2.1790 2.1533 3.0995 3.1273 3.7343 3.7809 3.8963 3.9095 3.9095 3.8991 4.2444 3.8132 3.9372 3.9469 3.9184 4.2739 4.3301 3.9030 3.9224 3.7856 3.6277 1.0340 1.0388 1.0108 1.0034 1.0045 1.0182 1.0045 1.0047 1.0200 0.9984 0.9979 1.0123 0.9992 0.9993 1.0147 0.9922 1.0154 1.0075 1.0107 0.9836 1.0110 0.9712 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.1384 0.9214 1.9638 2.0897 2.0111 0.9155 1.1135 1.0502 1.2085 0.9516 0.9134 0.8841 0.8864 0.9559 0.9382 0.9457 0.9885 0.9926 1.0351 1.0110 0.9832 0.9916 0.9946 0.9867 0.9909 0.9981 1.8750 0.9677 0.9656 0.9697 0.9843 0.9831 0.9985 0.9853 0.9851 1.0010 0.9774 0.9865 0.9742 0.9659 0.9807 1.0438 1.0107 0.9885 2.7455 0.9163 0 12 0 16 1 12 2 17 3 18 4 16 4 17 4 18 5 18 5 19 5 20 6 7 6 8 6 9 6 10 7 8 7 11 7 23 8 12 8 24 9 25 9 26 9 27 10 28 10 29 10 30 11 13 11 31 13 14 13 15 14 32 14 33 14 34 15 35 15 36 15 37 16 38 16 39 17 19 19 40 19 41 20 21 20 42 20 43 21 22 22 44 -0.021636728 -1071.538650432248 -34.96346 34.75851 -0.20495 -0.04528 0.06931 0.02403 -4.48148 3.65964 -0.82184 0.84735 2.15380