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:.9087,1.3249,-.3819;2.0614,2.7433,-1.6552;-1.3689,2.1448,2.1345;-1.7021,-.0192,-1.8634;-1.3362,1.3286,-.017;-2.7173,-.3884,.1722;3.5475,.0677,.3922;3.018,-.7208,-.7649;3.1517,.7889,-.8844;5.0375,.009,.6414;2.7506,.2203,1.666;1.7016,-1.412,-.7833;2.0135,1.7231,-1.0211;1.3736,-2.4561,-.0216;.0254,-3.1028,-.143;2.2858,-3.0696,.9967;-.2657,2.0965,-.5601;-1.7408,1.3729,1.2976;-1.9082,.2548,-.7109;-2.757,.2585,1.454;-3.6032,-1.4558,-.2063;-5.0088,-1.0697,-.1113;-6.1581,-.7441,-.0041;3.7806,-1.2381,-1.3445;3.9824,1.1349,-1.4881;5.2888,-.8472,1.2713;5.6054,-.0854,-.285;5.3845,.9087,1.1524;2.8821,1.2174,2.0893;1.6876,.0445,1.5366;3.1132,-.4952,2.4059;.9768,-1.0695,-1.5139;-.5226,-3.0396,.8019;-.5794,-2.6352,-.9192;.1149,-4.1662,-.3785;2.4109,-4.1378,.8024;3.2753,-2.6174,1.007;1.8665,-2.9851,2.0026;-.2001,3.0429,-.0238;-.452,2.2887,-1.616;-2.4666,-.4067,2.2718;-3.7445,.6698,1.6865;-3.4224,-2.3323,.4235;-3.3603,-1.7461,-1.2294;-7.1796,-.4589,.075; 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 2038.7472860492 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 1.513e-05 Time for diagonalization 0.272 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.186 sec Total time needed 0.466 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:.9087,1.3249,-.3819;2.0614,2.7433,-1.6552;-1.3689,2.1448,2.1345;-1.7021,-.0192,-1.8634;-1.3362,1.3286,-.017;-2.7173,-.3884,.1722;3.5475,.0677,.3922;3.018,-.7208,-.7649;3.1517,.7889,-.8844;5.0375,.009,.6414;2.7506,.2203,1.666;1.7016,-1.412,-.7833;2.0135,1.7231,-1.0211;1.3736,-2.4561,-.0216;.0254,-3.1028,-.143;2.2858,-3.0696,.9967;-.2657,2.0965,-.5601;-1.7408,1.3729,1.2976;-1.9082,.2548,-.7109;-2.757,.2585,1.454;-3.6032,-1.4558,-.2063;-5.0088,-1.0697,-.1113;-6.1581,-.7441,-.0041;3.7806,-1.2381,-1.3445;3.9824,1.1349,-1.4881;5.2888,-.8472,1.2713;5.6054,-.0854,-.285;5.3845,.9087,1.1524;2.8821,1.2174,2.0893;1.6876,.0445,1.5366;3.1132,-.4952,2.4059;.9768,-1.0695,-1.5139;-.5226,-3.0396,.8019;-.5794,-2.6352,-.9192;.1149,-4.1662,-.3785;2.4109,-4.1378,.8024;3.2753,-2.6174,1.007;1.8665,-2.9851,2.0026;-.2001,3.0429,-.0238;-.452,2.2887,-1.616;-2.4666,-.4067,2.2718;-3.7445,.6698,1.6865;-3.4224,-2.3323,.4235;-3.3603,-1.7461,-1.2294;-7.1796,-.4589,.075; 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:.9087,1.3249,-.3819;2.0614,2.7433,-1.6552;-1.3689,2.1448,2.1345;-1.7021,-.0192,-1.8634;-1.3362,1.3286,-.017;-2.7173,-.3884,.1722;3.5475,.0677,.3922;3.018,-.7208,-.7649;3.1517,.7889,-.8844;5.0375,.009,.6414;2.7506,.2203,1.666;1.7016,-1.412,-.7833;2.0135,1.7231,-1.0211;1.3736,-2.4561,-.0216;.0254,-3.1028,-.143;2.2858,-3.0696,.9967;-.2657,2.0965,-.5601;-1.7408,1.3729,1.2976;-1.9082,.2548,-.7109;-2.757,.2585,1.454;-3.6032,-1.4558,-.2063;-5.0088,-1.0697,-.1113;-6.1581,-.7441,-.0041;3.7806,-1.2381,-1.3445;3.9824,1.1349,-1.4881;5.2888,-.8472,1.2713;5.6054,-.0854,-.285;5.3845,.9087,1.1524;2.8821,1.2174,2.0893;1.6876,.0445,1.5366;3.1132,-.4952,2.4059;.9768,-1.0695,-1.5139;-.5226,-3.0396,.8019;-.5794,-2.6352,-.9192;.1149,-4.1662,-.3785;2.4109,-4.1378,.8024;3.2753,-2.6174,1.007;1.8665,-2.9851,2.0026;-.2001,3.0429,-.0238;-.452,2.2887,-1.616;-2.4666,-.4067,2.2718;-3.7445,.6698,1.6865;-3.4224,-2.3323,.4235;-3.3603,-1.7461,-1.2294;-7.1796,-.4589,.075; -1071.51301484 2038.74728605 -3110.26030089 -5509.03747313 2398.77717224 -2138.45265868 1066.93964384 2.00428644 84.999960975919 84.999960975919 169.999921951837 -102.628177343666 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 -524.7458 -523.3686 -523.0691 -522.7980 -394.2602 -394.0867 -283.8302 -283.4169 -283.2178 -282.5542 -281.9929 -281.6176 -280.4566 -280.3711 -280.1484 -280.1278 -280.0927 -279.8842 -279.5286 -279.5233 -279.5004 -279.4052 -279.3254 -33.8637 -33.1670 -32.3407 -31.0682 -30.5090 -29.1373 -27.4948 -25.5458 -25.3461 -24.1089 -23.6808 -23.3147 -22.7338 -22.2345 -22.0811 -21.9652 -20.7774 -20.5257 -19.3244 -18.9575 -18.4217 -18.1754 -17.5717 -17.3881 -16.9185 -16.8217 -16.3190 -16.1883 -16.0086 -15.9331 -15.6458 -15.5654 -15.3240 -15.2146 -14.8822 -14.7548 -14.6969 -14.6222 -14.5627 -14.1231 -13.9584 -13.8691 -13.6985 -13.3542 -13.2047 -13.0742 -13.0130 -12.6909 -12.5699 -12.0372 -11.6943 -11.2907 -11.1716 -11.0648 -10.9013 -10.6612 -10.6108 -10.4185 -10.3060 -10.0639 -9.7769 -8.8363 1.5011 2.0959 2.2576 2.3939 2.5485 2.7993 3.1432 3.2091 3.5530 3.6187 3.8257 3.9246 4.0497 4.2142 4.4379 4.6022 4.6735 4.7561 4.9061 4.9734 5.0792 5.1549 5.3728 5.4124 5.5414 5.6980 5.7375 5.9187 6.0084 6.0509 6.1162 6.3542 6.4737 6.6041 6.7250 6.7905 6.8989 6.9348 7.0953 7.1951 7.3688 7.5330 7.6415 7.8287 7.8844 7.9875 8.2141 8.3277 8.5699 8.5827 8.8575 8.9685 9.1056 9.2438 9.4732 9.7902 9.8158 9.9115 9.9540 10.0921 10.3120 10.3645 10.5065 10.6187 10.6475 10.8205 11.0408 11.1657 11.2810 11.4265 11.5698 11.6314 11.7732 11.8049 11.9386 12.0231 12.2823 12.3658 12.4420 12.5505 12.6974 12.7874 12.9862 13.0698 13.2124 13.3047 13.3158 13.3512 13.4794 13.5220 13.6544 13.7067 13.8345 13.9602 14.0665 14.2746 14.2937 14.3591 14.4570 14.5525 14.6714 14.8629 14.9313 15.0360 15.0540 15.2323 15.3190 15.3457 15.5347 15.6210 15.6386 15.7038 15.8913 15.9628 16.1042 16.1812 16.2406 16.2974 16.4012 16.4991 16.8398 16.8812 17.0061 17.1291 17.3134 17.3443 17.3984 17.5098 17.8025 17.9723 18.1284 18.1476 18.2591 18.4118 18.5384 18.6468 18.8239 18.9810 19.1698 19.3683 19.5421 19.6580 19.7582 19.9617 20.2616 20.3795 20.4707 20.6097 20.7800 21.0533 21.1902 21.2418 21.4205 21.8143 21.9066 22.0550 22.3930 22.7741 22.8595 22.9018 23.1492 23.2704 23.3320 23.5017 23.8873 24.0886 24.3078 24.3980 24.4644 24.8185 24.9011 25.0545 25.2407 25.3765 25.8027 25.9704 26.0349 26.2860 26.4489 26.5269 26.7282 26.8371 27.0161 27.0445 27.3098 27.3678 27.6407 27.7016 27.8581 27.9806 28.1460 28.3124 28.3823 28.4425 28.5680 28.6930 28.9023 28.9734 29.1431 29.3749 29.4910 29.5547 29.7870 29.8419 29.9133 30.1192 30.4145 30.5784 30.6532 30.8857 31.0015 31.0709 31.1483 31.2480 31.3988 31.4604 31.6656 31.7826 31.9894 32.1073 32.1441 32.3348 32.5208 32.5830 32.8606 32.9004 33.0325 33.2540 33.3321 33.5909 33.7807 33.9496 34.0223 34.1567 34.2781 34.4667 34.5765 34.6969 34.7681 34.9716 35.2886 35.3984 35.4088 35.6208 35.8625 36.0659 36.3957 36.4376 36.5315 36.6315 36.8013 37.1906 37.3097 37.5295 37.7374 37.9583 38.0112 38.1923 38.3404 38.4924 38.6682 38.9519 38.9739 39.0776 39.2016 39.3521 39.5795 39.6826 39.8788 40.1462 40.2727 40.3231 40.6156 40.7685 41.0012 41.1222 41.3377 41.4158 41.6293 41.7529 41.7858 41.8131 42.0995 42.2748 42.3264 42.3805 42.5787 42.7048 42.7984 42.8506 43.0544 43.2556 43.3366 43.3622 43.5724 43.6938 43.8350 43.9057 44.1048 44.1572 44.2185 44.5179 44.6575 44.8288 44.9956 45.2404 45.3045 45.4286 45.5728 45.7895 45.9909 46.0526 46.3007 46.4276 46.6210 46.9033 46.9994 47.1109 47.1424 47.5800 47.6744 48.0616 48.3228 48.4037 48.5345 48.6154 48.9084 49.1712 49.3845 49.6300 49.8089 49.9032 50.0953 50.3900 50.5774 50.9733 51.1465 51.3725 51.6180 51.9750 52.0374 52.5278 52.6726 52.9421 53.0447 53.3338 53.7678 53.9734 54.0797 54.6759 54.7399 54.9968 55.2102 55.5756 55.7065 56.0066 56.3626 56.6133 57.1066 57.1633 57.4393 58.0490 58.2831 58.6239 58.7784 58.9844 59.0867 59.3467 59.5064 59.7887 60.0642 60.2582 60.6201 60.8175 61.2065 61.5608 61.8428 61.9338 62.5075 62.6050 62.7427 63.1748 63.5068 63.7476 63.9718 64.0920 64.3485 64.6880 64.9337 65.0163 65.1004 65.7551 66.0792 66.3904 66.5428 66.6306 67.2154 67.4076 67.6891 68.2104 68.6026 69.3425 69.6121 69.7109 69.9756 70.2757 70.5981 70.7437 71.0137 71.1070 71.4051 71.4473 71.8447 71.9660 72.0989 72.2964 72.3966 72.5997 72.7117 72.8507 73.0601 73.4098 73.5436 73.8285 73.9703 73.9989 74.2919 74.6167 74.8911 75.0083 75.4134 75.5088 75.7228 76.0308 76.2001 76.3190 76.4046 76.5282 76.7959 76.8091 77.0389 77.3149 77.4961 77.7516 77.8975 78.2209 78.3972 78.5805 78.7267 78.8699 79.0928 79.1514 79.2619 79.3285 79.5452 79.7260 79.8270 79.9125 80.0798 80.2948 80.5640 80.6513 80.7734 81.0290 81.2765 81.3677 81.4729 81.6567 81.7209 81.7650 81.9231 81.9660 82.1178 82.2210 82.2818 82.5301 82.7524 82.9281 83.1282 83.2033 83.3087 83.4232 83.4641 83.6371 83.7573 83.9427 84.1210 84.2408 84.3702 84.4315 84.5404 84.6865 84.8767 84.9974 85.0347 85.3910 85.5176 85.7225 85.8019 85.9038 86.0006 86.1638 86.2688 86.4123 86.5592 86.6684 86.7934 86.8852 87.0381 87.2759 87.3992 87.5217 87.5946 87.7942 87.9933 88.2278 88.2968 88.4449 88.6093 88.7051 88.7953 89.1022 89.3052 89.4503 89.5401 89.7848 89.9196 90.1955 90.4305 90.5986 90.8432 90.9866 91.0254 91.1337 91.3910 91.5237 91.7023 91.9401 92.1812 92.3062 92.3372 92.4773 92.6083 92.7364 92.8618 93.1221 93.1933 93.2345 93.3965 93.4778 93.7061 93.7827 93.9602 93.9911 94.3534 94.4621 94.5583 94.7012 94.8861 94.9933 95.0653 95.3050 95.4616 95.6407 95.7280 96.1593 96.3243 96.5412 96.6173 96.8549 97.0380 97.1168 97.2986 97.3486 97.4621 97.6083 97.8113 97.8675 98.0926 98.4472 98.4843 98.6308 98.7159 98.9606 99.0883 99.1326 99.4557 99.6631 99.7397 100.0743 100.1300 100.3020 100.3796 100.6833 100.9076 101.1256 101.2298 101.3614 101.6695 101.8869 101.9225 101.9485 102.2887 102.3357 102.6718 102.8506 102.9661 103.1806 103.3287 103.5320 103.6267 103.8904 104.0519 104.1678 104.3414 104.4673 104.5805 104.8746 105.2253 105.4006 105.4475 105.7685 105.9631 106.0549 106.2914 106.6203 106.8431 107.2534 107.6269 107.7132 107.9346 108.0970 108.2948 108.3764 108.6612 108.8288 109.0163 109.1838 109.2768 109.5240 109.6968 109.8348 110.0392 110.2253 110.3570 110.5742 110.7999 110.9647 111.0124 111.3906 111.5840 111.6707 111.7889 111.8309 112.2612 112.3442 112.4036 112.5110 112.6682 112.9276 113.0572 113.3458 113.4369 113.6812 113.9839 114.0744 114.2150 114.5297 114.6509 114.7608 114.9993 115.0491 115.2937 115.4400 115.5043 115.6527 115.8011 116.0287 116.0491 116.3280 116.5161 116.5994 116.7877 117.1515 117.2713 117.3888 117.5038 117.6646 117.6937 117.8613 117.9795 118.1693 118.4693 118.5873 119.0685 119.1961 119.2870 119.3882 119.5026 119.7583 119.9336 120.2375 120.5758 120.6324 120.9245 121.0020 121.2163 121.3011 121.6758 121.9196 121.9235 122.2410 122.6460 122.7926 123.5746 123.5914 123.9425 124.0812 124.2934 124.5127 124.9579 125.2028 125.4120 125.8463 125.9101 126.4469 126.6065 126.9339 127.2239 127.2998 127.6850 127.9978 128.3299 128.5003 128.6651 128.7966 129.0426 129.2017 129.2963 129.6468 129.8996 130.3267 130.4692 130.7307 130.9473 131.0234 131.3699 131.5687 131.9286 132.2212 132.4743 132.8989 133.0221 133.1664 133.4862 133.7495 134.0794 134.3186 134.5916 134.6832 134.8135 135.2530 135.2969 135.5463 136.1940 136.4731 136.6412 137.3653 137.5685 137.7104 137.9234 138.4331 138.6750 139.2862 139.5339 140.0649 140.3568 140.4337 140.5541 140.9412 141.1484 141.3309 141.4217 141.6105 141.8062 141.8804 142.0372 142.2126 142.5798 142.7197 143.1428 143.3348 143.4855 143.7725 144.1052 144.2591 144.3663 144.6045 144.8365 145.0085 145.1578 145.2852 145.5060 145.6019 145.8626 146.0328 146.0504 146.2797 146.5060 146.6858 146.7503 147.1654 147.2444 147.4167 147.4655 147.8203 148.1725 148.4529 148.8371 148.8509 149.2313 149.3717 149.4026 149.6292 149.7163 149.8934 150.0299 150.1873 150.5154 150.5909 150.7201 150.8614 151.1477 151.2873 151.5849 151.7232 151.9558 152.4419 152.5825 152.7696 152.9670 153.2218 153.5665 153.8000 154.0204 154.1583 154.3038 154.5577 154.6317 155.3375 155.8440 156.4770 156.7407 156.9153 157.1501 157.3411 157.9803 158.1562 158.2428 158.8636 158.9242 159.2398 159.4069 159.5679 159.7778 160.2595 160.4570 160.6872 161.3603 161.5750 161.8430 162.6409 163.4449 164.1388 165.4251 165.4884 166.0494 167.1656 168.8268 169.0451 169.6448 172.0694 172.1875 172.7778 173.3534 174.4026 176.3217 176.5458 176.7702 177.1620 177.2465 179.6724 179.9581 181.1788 181.7962 183.1009 187.2575 187.8776 188.3258 188.4452 188.9998 189.8868 192.6156 193.2087 193.9854 195.2523 196.1996 196.7101 197.0456 199.2820 200.7531 206.7543 207.4959 621.8447 626.4589 632.3003 635.0282 635.6061 637.3623 641.2057 642.3610 642.8785 644.0894 644.9310 646.7077 647.8858 648.8757 649.9095 650.6081 651.8134 902.5427 905.3922 1198.6886 1199.3692 1201.3047 1211.6829 -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 -0.257805 -0.358936 -0.337357 -0.382651 -0.130408 -0.142865 0.050694 -0.013964 -0.071594 -0.246065 -0.252966 -0.197046 0.314390 -0.016478 -0.234536 -0.249189 0.070743 0.224922 0.307885 -0.026058 -0.113395 -0.420285 0.146082 0.100877 0.087868 0.079905 0.074274 0.097627 0.109547 0.091856 0.079755 0.105966 0.072992 0.084838 0.097881 0.097365 0.083366 0.090560 0.128049 0.131333 0.103894 0.112144 0.124754 0.131985 0.250046 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 8.2578 8.3589 8.3374 8.3827 7.1304 7.1429 5.9493 6.0140 6.0716 6.2461 6.2530 6.1970 5.6856 6.0165 6.2345 6.2492 5.9293 5.7751 5.6921 6.0261 6.1134 6.4203 5.8539 0.8991 0.9121 0.9201 0.9257 0.9024 0.8905 0.9081 0.9202 0.8940 0.9270 0.9152 0.9021 0.9026 0.9166 0.9094 0.8720 0.8687 0.8961 0.8879 0.8752 0.8680 0.7500 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 -0.2578 -0.3589 -0.3374 -0.3827 -0.1304 -0.1429 0.0507 -0.0140 -0.0716 -0.2461 -0.2530 -0.1970 0.3144 -0.0165 -0.2345 -0.2492 0.0707 0.2249 0.3079 -0.0261 -0.1134 -0.4203 0.1461 0.1009 0.0879 0.0799 0.0743 0.0976 0.1095 0.0919 0.0798 0.1060 0.0730 0.0848 0.0979 0.0974 0.0834 0.0906 0.1280 0.1313 0.1039 0.1121 0.1248 0.1320 0.2500 2.0838 2.1493 2.1763 2.1302 3.1366 3.1170 3.7198 3.8073 3.8420 3.9192 3.8935 3.8770 4.2385 3.6848 3.9414 3.9440 3.9199 4.2458 4.3390 3.8931 3.9395 3.8934 3.5727 1.0058 1.0269 1.0065 1.0090 1.0026 1.0066 1.0105 1.0007 1.0288 0.9960 1.0134 1.0018 1.0043 1.0092 0.9972 1.0033 1.0044 1.0097 1.0095 0.9809 1.0093 0.9698 2.0838 2.1493 2.1763 2.1302 3.1366 3.1170 3.7198 3.8073 3.8420 3.9192 3.8935 3.8770 4.2385 3.6848 3.9414 3.9440 3.9199 4.2458 4.3390 3.8931 3.9395 3.8934 3.5727 1.0058 1.0269 1.0065 1.0090 1.0026 1.0066 1.0105 1.0007 1.0288 0.9960 1.0134 1.0018 1.0043 1.0092 0.9972 1.0033 1.0044 1.0097 1.0095 0.9809 1.0093 0.9698 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.1232 0.9064 1.9999 2.0783 1.9868 0.9602 1.1137 1.0685 1.2121 0.9434 0.8993 0.9341 0.8712 0.9531 0.9266 0.9124 0.9654 1.0086 1.0295 1.0294 0.9918 0.9835 0.9946 0.9885 0.9964 0.9942 1.8465 0.9894 0.9548 0.9470 0.9867 1.0000 0.9837 0.9860 1.0076 0.9903 0.9721 0.9744 0.9719 0.9777 0.9700 1.1321 -0.1213 0.9966 0.9780 2.7286 0.9079 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 22 20 42 20 43 21 22 22 44 -0.025735306 -1071.538750144588 17.16073 -17.91409 -0.75337 -18.08907 16.56193 -1.52713 8.32067 -7.36030 0.96037 1.95500 4.96921