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:.2494,1.0117,-.3376;1.905,1.4326,1.1044;-1.9467,-.0403,1.9967;-2.5414,2.5146,-1.7309;-1.9407,1.4233,.222;-3.935,1.0324,-.647;3.689,-.2659,-.7874;3.0072,-1.3164,.0339;2.1847,-.2101,-.6319;4.168,-.6799,-2.1598;4.5962,.7485,-.136;3.1437,-1.4206,1.4983;1.4841,.822,.1581;3.3863,-2.5404,2.185;3.4692,-2.5103,3.6827;3.5942,-3.8986,1.5853;-.6075,1.9136,.3397;-2.4735,.455,1.0421;-2.7912,1.7434,-.8446;-3.8515,.1567,.4885;-5.0067,.9846,-1.6046;-5.151,-.3397,-2.2053;-5.2738,-1.4401,-2.6666;2.879,-2.2658,-.4742;1.6174,-.5348,-1.4962;4.2266,.181,-2.8284;5.1634,-1.124,-2.1007;3.5057,-1.413,-2.6224;4.6455,1.6578,-.7373;4.2924,1.0333,.8656;5.6054,.3376,-.0751;3.0254,-.506,2.0657;4.4453,-2.8553,4.0337;3.3012,-1.5112,4.0821;2.7251,-3.1763,4.1276;2.8537,-4.6068,1.9656;3.5412,-3.9162,.4991;4.573,-4.2934,1.8687;-.3447,1.9914,1.3936;-.5527,2.8969,-.1262;-3.9287,-.899,.211;-4.6175,.3655,1.2413;-4.8026,1.7292,-2.3752;-5.9495,1.2699,-1.1278;-5.384,-2.4084,-3.0929; 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 1909.5548525077 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 1.570e-05 Time for diagonalization 0.268 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.180 sec Total time needed 0.455 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:.2494,1.0117,-.3376;1.905,1.4326,1.1044;-1.9467,-.0403,1.9967;-2.5414,2.5146,-1.7309;-1.9407,1.4233,.222;-3.935,1.0324,-.647;3.689,-.2659,-.7874;3.0072,-1.3164,.0339;2.1847,-.2101,-.6319;4.168,-.6799,-2.1598;4.5962,.7485,-.136;3.1437,-1.4206,1.4983;1.4841,.822,.1581;3.3863,-2.5404,2.185;3.4692,-2.5103,3.6827;3.5942,-3.8986,1.5853;-.6075,1.9136,.3397;-2.4735,.455,1.0421;-2.7912,1.7434,-.8446;-3.8515,.1567,.4885;-5.0067,.9846,-1.6046;-5.151,-.3397,-2.2053;-5.2738,-1.4401,-2.6666;2.879,-2.2658,-.4742;1.6174,-.5348,-1.4962;4.2266,.181,-2.8284;5.1634,-1.124,-2.1007;3.5057,-1.413,-2.6224;4.6455,1.6578,-.7373;4.2924,1.0333,.8656;5.6054,.3376,-.0751;3.0254,-.506,2.0657;4.4453,-2.8553,4.0337;3.3012,-1.5112,4.0821;2.7251,-3.1763,4.1276;2.8537,-4.6068,1.9656;3.5412,-3.9162,.4991;4.573,-4.2934,1.8687;-.3447,1.9914,1.3936;-.5527,2.8969,-.1262;-3.9286,-.899,.211;-4.6175,.3655,1.2413;-4.8026,1.7292,-2.3752;-5.9495,1.2699,-1.1278;-5.384,-2.4084,-3.0929; 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:.2494,1.0117,-.3376;1.905,1.4326,1.1044;-1.9467,-.0403,1.9967;-2.5414,2.5146,-1.7309;-1.9407,1.4233,.222;-3.935,1.0324,-.647;3.689,-.2659,-.7874;3.0072,-1.3164,.0339;2.1847,-.2101,-.6319;4.168,-.6799,-2.1598;4.5962,.7485,-.136;3.1437,-1.4206,1.4983;1.4841,.822,.1581;3.3863,-2.5404,2.185;3.4692,-2.5103,3.6827;3.5942,-3.8986,1.5853;-.6075,1.9136,.3397;-2.4735,.455,1.0421;-2.7912,1.7434,-.8446;-3.8515,.1567,.4885;-5.0067,.9846,-1.6046;-5.151,-.3397,-2.2053;-5.2738,-1.4401,-2.6666;2.879,-2.2658,-.4742;1.6174,-.5348,-1.4962;4.2266,.181,-2.8284;5.1634,-1.124,-2.1007;3.5057,-1.413,-2.6224;4.6455,1.6578,-.7373;4.2924,1.0333,.8656;5.6054,.3376,-.0751;3.0254,-.506,2.0657;4.4453,-2.8553,4.0337;3.3012,-1.5112,4.0821;2.7251,-3.1763,4.1276;2.8537,-4.6068,1.9656;3.5412,-3.9162,.4991;4.573,-4.2934,1.8687;-.3447,1.9914,1.3936;-.5527,2.8969,-.1262;-3.9287,-.899,.211;-4.6175,.3655,1.2413;-4.8026,1.7292,-2.3752;-5.9495,1.2699,-1.1278;-5.384,-2.4084,-3.0929; -1071.51720534 1909.55485251 -2981.07205784 -5251.25070048 2270.17864264 -2138.45148061 1066.93427528 2.00429542 85.000059916764 85.000059916764 170.000119833528 -102.627594291130 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 -524.6981 -523.2722 -522.9793 -522.8619 -394.1773 -393.9994 -283.7579 -283.3081 -283.2597 -282.4449 -281.9310 -281.5270 -280.3356 -280.3265 -280.0881 -280.0806 -280.0800 -279.6883 -279.4509 -279.3485 -279.2168 -279.1941 -279.1564 -33.7570 -33.0883 -32.2524 -31.1018 -30.4317 -29.0497 -27.4022 -25.4832 -25.1605 -24.0725 -23.6515 -23.1927 -22.6983 -22.0705 -21.8815 -21.8434 -20.7739 -20.4360 -19.1216 -18.7273 -18.1175 -18.0840 -17.5200 -17.3175 -17.1831 -16.7386 -16.3339 -16.1779 -15.8666 -15.7319 -15.6531 -15.4691 -15.3118 -14.8330 -14.7204 -14.6787 -14.5657 -14.5014 -14.4444 -14.0448 -13.8318 -13.7655 -13.7175 -13.0953 -12.9848 -12.9303 -12.7900 -12.6463 -12.3908 -12.1304 -11.4809 -11.2564 -11.1097 -11.0532 -10.8577 -10.7732 -10.6105 -10.2388 -10.1764 -10.1246 -9.8576 -8.3817 1.6116 2.1105 2.3893 2.5933 2.8555 3.0267 3.1160 3.4310 3.5712 3.8540 3.9339 3.9904 4.1053 4.4806 4.6204 4.7059 4.7963 4.9246 4.9721 5.0468 5.0687 5.1428 5.2944 5.3962 5.4766 5.5768 5.9660 6.0681 6.1954 6.2452 6.3515 6.4001 6.5211 6.5703 6.6694 6.6850 6.7938 6.9727 7.1142 7.1534 7.3015 7.3648 7.5744 7.6481 7.8862 7.9292 8.0104 8.2344 8.3571 8.4228 8.5638 8.7618 8.8583 9.0390 9.1678 9.2235 9.4497 9.7073 9.7608 9.8528 9.9122 10.1551 10.3476 10.5241 10.5994 10.8423 10.9330 11.0727 11.0997 11.2236 11.3330 11.4893 11.6801 11.7414 11.8035 12.0073 12.0555 12.1153 12.2670 12.4114 12.5898 12.6584 12.7602 12.9078 13.0363 13.1055 13.1464 13.2496 13.3374 13.3967 13.5033 13.6300 13.6660 13.7416 13.9033 13.9661 14.1247 14.1393 14.3739 14.4489 14.4851 14.8154 14.8422 14.9153 14.9562 15.0464 15.1008 15.2011 15.2921 15.3055 15.4506 15.5402 15.6374 15.7428 15.8761 15.9880 16.0306 16.1147 16.2613 16.4947 16.6049 16.7102 16.8353 17.0021 17.1067 17.2779 17.3374 17.4104 17.5732 17.7309 17.7394 17.8941 17.9132 18.2125 18.2608 18.4961 18.6518 18.8098 18.9809 19.0045 19.1852 19.3159 19.4733 19.6320 19.9453 20.0127 20.0349 20.2704 20.3251 20.5770 20.6976 20.9138 21.0428 21.1415 21.4217 21.5093 21.5775 21.9157 22.0302 22.2922 22.6016 22.6741 23.0384 23.1609 23.5025 23.6054 23.8580 23.9810 24.0481 24.3405 24.4994 24.6572 24.7959 24.9066 25.1508 25.4606 25.4761 25.5726 25.8869 25.9051 26.0005 26.2640 26.5778 26.6577 26.8132 26.9547 27.2064 27.3626 27.4508 27.5226 27.7238 27.8884 28.0611 28.0714 28.0959 28.3973 28.6399 28.6868 28.9215 29.1635 29.3249 29.3696 29.4141 29.5325 29.6418 29.7786 29.8733 30.0011 30.1798 30.3212 30.4595 30.5780 30.8505 31.0688 31.0938 31.2906 31.3793 31.4345 31.5872 31.6832 31.7968 31.8320 32.0629 32.2495 32.3268 32.4527 32.6020 32.7496 32.8709 32.9995 33.1559 33.2806 33.3432 33.5539 33.6842 33.8733 34.0432 34.3198 34.4728 34.6278 34.7725 34.8676 35.2320 35.4221 35.5294 35.8392 35.9773 36.1128 36.4063 36.4986 36.6083 37.0232 37.2524 37.2637 37.4533 37.5308 37.7065 37.8255 38.1818 38.3007 38.5205 38.6571 38.7126 38.8233 39.1218 39.1659 39.2851 39.4447 39.5335 39.6401 40.0065 40.2817 40.4960 40.7334 40.7528 40.8249 40.9260 41.1854 41.3131 41.4297 41.5922 41.6820 41.6987 41.8760 42.1367 42.1536 42.3343 42.4653 42.5687 42.6386 42.8157 42.8445 42.9947 43.0821 43.3425 43.3934 43.4608 43.5537 43.7433 43.8217 44.0619 44.1688 44.2524 44.4561 44.6658 44.7615 44.8124 45.1634 45.2988 45.3526 45.6065 45.7717 45.8289 45.9185 46.1982 46.5081 46.5302 46.7260 46.8969 47.0464 47.1321 47.3283 47.4131 47.4920 47.6991 47.9508 48.1784 48.4586 48.5792 48.8252 49.0592 49.2422 49.5717 49.8601 50.0316 50.1989 50.3631 50.8018 50.9813 51.2875 51.3089 51.8503 51.9386 52.3029 52.5249 52.7623 53.2970 53.6522 53.7756 54.4488 54.6288 54.6805 54.7383 55.2408 55.7986 55.9319 56.2578 56.6033 56.9157 57.0492 57.3184 57.4967 57.8036 58.2280 58.4303 58.5129 58.7434 58.8515 59.0143 59.4873 59.5547 59.9264 60.1251 60.6022 60.9150 61.0755 61.3403 61.5030 61.7800 62.1902 62.5059 62.8032 62.8835 63.1498 63.5179 63.6913 64.1542 64.3947 64.6160 65.0460 65.0512 65.5803 65.7120 66.0111 66.2929 66.6952 66.8980 67.2739 67.3653 67.8849 68.3398 68.6338 68.7603 69.5329 69.6883 69.7718 70.1934 70.6578 70.8170 70.9990 71.2132 71.3462 71.3604 71.5795 71.6462 71.7644 72.1512 72.3604 72.5214 72.7166 72.8636 72.8782 73.1458 73.4471 73.5327 73.9219 74.0676 74.2137 74.5651 74.6174 74.8839 75.1808 75.3371 75.6042 75.8738 76.0892 76.4099 76.5112 76.6965 77.1101 77.2588 77.2718 77.4467 77.6060 77.6910 77.8791 78.3013 78.4160 78.5799 78.7364 78.7698 78.9301 79.0181 79.2482 79.3044 79.5033 79.6906 79.8306 80.0202 80.0720 80.2165 80.3845 80.6134 80.6507 80.8754 81.0933 81.1577 81.3963 81.4371 81.5559 81.6803 81.7578 81.8535 81.9262 82.0561 82.0856 82.2715 82.4235 82.5787 82.7738 82.9935 83.0814 83.3012 83.3878 83.3975 83.5820 83.7314 83.8128 84.0315 84.2185 84.3928 84.4689 84.5414 84.7670 84.8999 84.9571 85.0392 85.3454 85.3804 85.5239 85.6174 85.8001 85.9088 86.1425 86.2211 86.4268 86.5777 86.6630 86.6938 86.8388 86.9042 87.0811 87.1737 87.3393 87.5205 87.7605 87.7996 88.0376 88.1577 88.3671 88.6582 88.9150 88.9792 89.1151 89.3958 89.5836 89.6940 89.8663 90.1078 90.1545 90.4149 90.5803 90.6599 90.7121 91.0649 91.1785 91.2724 91.5005 91.7257 91.9199 91.9712 92.1711 92.2623 92.4001 92.4993 92.7564 92.7772 92.8378 93.0628 93.1705 93.2421 93.4436 93.4808 93.7323 93.8975 94.2817 94.3752 94.4867 94.5828 94.7548 94.9734 95.1683 95.4145 95.5173 95.7888 96.0542 96.0696 96.4175 96.4882 96.5047 96.6557 96.8617 97.0685 97.1420 97.2249 97.4818 97.6495 97.9982 98.1764 98.3990 98.5914 98.8377 98.9103 99.1234 99.2308 99.2656 99.3328 99.5895 99.7889 99.8460 100.1432 100.3053 100.3586 100.5557 100.6994 100.9046 100.9565 101.0613 101.2155 101.4238 101.6716 101.7817 102.0132 102.1201 102.4175 102.6618 102.7180 103.0107 103.1740 103.2128 103.6072 103.6501 104.0040 104.0203 104.2084 104.3000 104.4557 104.8027 104.8522 105.0094 105.1870 105.4326 105.5454 105.6323 106.4108 106.6634 106.9766 107.1151 107.2608 107.5057 107.6898 107.9783 108.0698 108.3040 108.4635 108.6199 108.7880 109.0054 109.0670 109.3146 109.4027 109.5867 109.6361 109.9979 110.1935 110.3258 110.5172 110.7462 110.9034 111.0688 111.2347 111.3557 111.5139 111.7558 111.7663 111.9642 112.2046 112.3589 112.4943 112.6742 113.0081 113.0280 113.1053 113.2581 113.5641 113.8654 113.9535 114.2566 114.3478 114.4749 114.6899 114.7923 114.9976 115.0292 115.3297 115.4858 115.6449 115.8167 115.8259 115.9983 116.0713 116.2435 116.4204 116.4937 116.6134 116.8417 117.0418 117.1844 117.3542 117.5825 117.6431 117.8056 117.9450 118.1975 118.5763 118.6106 118.8329 118.9791 119.0140 119.6324 119.7910 120.0307 120.1422 120.2570 120.4320 120.6514 121.0039 121.1029 121.5125 121.6175 121.6456 122.1033 122.6454 122.7817 122.8991 123.3811 123.6276 123.7542 124.1972 124.4068 124.6755 125.0512 125.2355 125.6477 125.9054 126.1411 126.6528 127.0739 127.3640 127.7340 127.8880 127.9419 128.1593 128.2267 128.6014 128.8960 129.0169 129.1782 129.3001 129.6070 129.9347 130.2040 130.2288 130.4117 130.5318 130.8238 130.8523 131.2324 131.5200 131.8983 132.0065 132.1970 132.7037 132.9960 133.2236 133.6610 134.0431 134.2771 134.3504 134.5162 134.5852 134.7592 135.3076 135.4790 135.5653 136.0810 136.6152 137.6981 137.7406 138.0015 138.5453 138.7165 138.9031 139.1647 139.3400 139.7400 139.8921 140.4262 140.6336 140.8598 141.0547 141.2593 141.5900 141.8303 141.9631 141.9840 142.2044 142.3633 142.6104 142.7739 143.1120 143.3713 143.6800 143.7824 143.9276 144.4645 144.6051 144.7213 144.9565 145.0034 145.1005 145.2162 145.5742 145.7324 145.7888 145.9167 145.9598 146.1896 146.2160 146.4344 146.5909 146.8754 146.9678 147.0979 147.3442 147.8363 148.1992 148.2760 148.6043 148.8320 148.9720 149.0653 149.1087 149.3536 149.5327 149.6705 149.8052 150.0904 150.4304 150.5494 150.7548 150.9327 151.0199 151.1402 151.2958 151.5371 151.7081 151.8794 152.3939 152.5263 153.0712 153.2625 153.4373 153.7859 153.9645 154.0973 154.3010 154.7405 154.9473 155.2261 155.3392 156.6744 156.8953 157.2411 157.3571 157.4400 157.6743 157.8680 158.1728 158.4810 158.7673 159.2213 159.3864 159.4516 160.1263 160.3030 160.3105 161.0071 161.3089 161.9328 162.5743 163.1366 163.8716 163.9537 164.7480 165.9002 167.0959 167.8868 168.5877 169.3053 169.3947 171.6939 172.2392 172.5169 173.1881 174.0363 176.2632 176.5855 177.1331 177.1931 178.9421 179.5413 180.1845 181.3814 182.5050 182.8970 185.5233 187.0862 188.0818 188.4017 188.6225 189.2969 192.7345 192.9885 194.0699 195.1647 196.4275 196.6163 197.1702 199.3530 200.7671 205.1243 207.1198 621.3714 626.1954 632.0537 634.8134 635.3593 637.0609 640.3553 641.6496 643.0591 643.4135 645.0239 645.5538 647.4244 648.6944 649.6431 650.0424 651.5862 902.3665 905.7352 1198.9726 1199.0962 1200.4093 1210.6739 -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 -0.268276 -0.394459 -0.335338 -0.381991 -0.147266 -0.170055 0.098751 0.025227 -0.102420 -0.239203 -0.251275 -0.213944 0.368257 -0.049631 -0.204473 -0.243845 0.076827 0.230727 0.341703 -0.022055 -0.082146 -0.399283 0.100864 0.084493 0.083469 0.089822 0.088420 0.070241 0.087034 0.103666 0.084112 0.109010 0.080097 0.082650 0.083000 0.087691 0.075619 0.085952 0.132305 0.121127 0.109994 0.103268 0.129635 0.123297 0.248404 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 8.2683 8.3945 8.3353 8.3820 7.1473 7.1701 5.9012 5.9748 6.1024 6.2392 6.2513 6.2139 5.6317 6.0496 6.2045 6.2438 5.9232 5.7693 5.6583 6.0221 6.0821 6.3993 5.8991 0.9155 0.9165 0.9102 0.9116 0.9298 0.9130 0.8963 0.9159 0.8910 0.9199 0.9173 0.9170 0.9123 0.9244 0.9140 0.8677 0.8789 0.8900 0.8967 0.8704 0.8767 0.7516 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 -0.2683 -0.3945 -0.3353 -0.3820 -0.1473 -0.1701 0.0988 0.0252 -0.1024 -0.2392 -0.2513 -0.2139 0.3683 -0.0496 -0.2045 -0.2438 0.0768 0.2307 0.3417 -0.0221 -0.0821 -0.3993 0.1009 0.0845 0.0835 0.0898 0.0884 0.0702 0.0870 0.1037 0.0841 0.1090 0.0801 0.0827 0.0830 0.0877 0.0756 0.0860 0.1323 0.1211 0.1100 0.1033 0.1296 0.1233 0.2484 2.1163 2.0941 2.1797 2.1441 3.1226 3.1368 3.7307 3.8055 3.9036 3.9109 3.9185 3.9085 4.1316 3.8153 3.9393 3.9459 3.9028 4.2574 4.3434 3.8895 3.9083 3.7847 3.6370 1.0117 1.0293 1.0050 1.0040 1.0081 1.0028 1.0194 1.0022 1.0262 0.9979 1.0128 0.9982 0.9988 1.0160 0.9994 1.0120 1.0041 1.0122 1.0074 1.0122 0.9832 0.9708 2.1163 2.0941 2.1797 2.1441 3.1226 3.1368 3.7307 3.8055 3.9036 3.9109 3.9185 3.9085 4.1316 3.8153 3.9393 3.9459 3.9028 4.2574 4.3434 3.8895 3.9083 3.7847 3.6370 1.0117 1.0293 1.0050 1.0040 1.0081 1.0028 1.0194 1.0022 1.0262 0.9979 1.0128 0.9982 0.9988 1.0160 0.9994 1.0120 1.0041 1.0122 1.0074 1.0122 0.9832 0.9708 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1331 0.9022 1.9022 2.0845 2.0034 0.9569 1.1142 1.0592 1.2146 0.9437 0.9201 0.8942 0.8994 0.9442 0.9597 0.8807 1.0002 1.0198 1.0154 1.0376 0.9937 0.9953 0.9829 0.9887 0.9856 0.9891 1.8696 0.9583 0.9638 0.9682 0.9852 0.9984 0.9833 0.9875 1.0021 0.9853 0.9763 0.9746 0.9691 0.9762 0.9717 1.0361 0.9868 1.0099 2.7502 0.9175 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 -0.019781544 -1071.536986879450 28.69757 -29.68058 -0.98301 -16.92590 16.06055 -0.86535 3.96578 -4.47742 -0.51164 1.40603 3.57384