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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 248.19139999999987 AuxInfo=1/0/N:20,19,11,12,16,6,7,18,15,17,8,10,14,4,13,5,9,3,2,1/E:(3,4)(6,7)/CRV:2.2,9.2,10.3,11.3,12.3,13.3,17.3,19.1/rA:46nOO1CCCCCC3C3C3CCCC3C2CC3CC2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s13;s14;s14;s17;s15;s18;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s17;s18;s18;s19;s20;s20;s20;/rC:-1.0558,-1.0226,-.4021;-.1878,-.4599,1.5842;1.7687,1.1756,-.2612;2.4477,-.0571,.257;1.1021,-.1811,-.4131;1.2398,2.184,.7293;2.2808,1.8058,-1.5335;3.6388,-.6466,-.3967;-.0803,-.5519,.3912;4.8777,-.6472,.0978;5.2569,-.0076,1.3988;6.0063,-1.308,-.6351;-2.2863,-1.3395,.234;-3.1333,-.1137,.5356;-3.0047,-2.2534,-.6488;-4.0906,-.3326,1.664;-3.0026,.9971,-.1833;-3.7735,2.2703,-.0376;-3.6358,-2.9972,-1.346;-4.7001,2.504,-1.2297;2.4035,-.1651,1.3362;1.0956,-.577,-1.4232;.9455,1.7372,1.6755;2.0094,2.9299,.9365;.3723,2.7104,.3252;3.1315,2.4553,-1.3196;2.6108,1.07,-2.2657;1.5047,2.4147,-2.0005;3.4756,-1.1291,-1.3562;6.0271,.7517,1.2403;4.4215,.4752,1.9013;5.6835,-.7428,2.0859;6.8047,-.5948,-.8549;6.4546,-2.1005,-.0307;5.6819,-1.7501,-1.5764;-2.0856,-1.8598,1.1783;-4.7714,.5018,1.8113;-4.6993,-1.2231,1.4896;-3.5477,-.4925,2.5987;-2.2782,1.0009,-.9928;-3.0673,3.1028,.035;-4.352,2.2868,.8865;-4.1849,-3.6574,-1.9728;-5.2237,3.4564,-1.1427;-4.1441,2.5165,-2.168;-5.4466,1.7132,-1.3025; 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 1266 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 984 ENuc 1542.1086501560 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 1.054e-05 Time for diagonalization 0.480 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.352 sec Total time needed 0.838 sec 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 248.19139999999987 AuxInfo=1/0/N:20,19,11,12,16,6,7,18,15,17,8,10,14,4,13,5,9,3,2,1/E:(3,4)(6,7)/CRV:2.2,9.2,10.3,11.3,12.3,13.3,17.3,19.1/rA:46nOO1CCCCCC3C3C3CCCC3C2CC3CC2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s13;s14;s14;s17;s15;s18;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s17;s18;s18;s19;s20;s20;s20;/rC:-1.0558,-1.0226,-.4021;-.1878,-.4599,1.5842;1.7687,1.1756,-.2612;2.4477,-.0571,.257;1.1021,-.1811,-.4131;1.2398,2.184,.7293;2.2808,1.8058,-1.5335;3.6388,-.6466,-.3967;-.0803,-.5519,.3912;4.8777,-.6472,.0978;5.2569,-.0076,1.3988;6.0063,-1.308,-.6351;-2.2863,-1.3395,.234;-3.1333,-.1137,.5356;-3.0047,-2.2534,-.6488;-4.0906,-.3326,1.664;-3.0026,.9971,-.1833;-3.7735,2.2703,-.0376;-3.6358,-2.9972,-1.346;-4.7001,2.504,-1.2297;2.4035,-.1651,1.3362;1.0956,-.577,-1.4232;.9455,1.7372,1.6755;2.0094,2.9299,.9365;.3723,2.7104,.3252;3.1315,2.4553,-1.3196;2.6108,1.07,-2.2657;1.5047,2.4147,-2.0005;3.4756,-1.1291,-1.3562;6.0271,.7517,1.2403;4.4215,.4752,1.9013;5.6835,-.7428,2.0859;6.8047,-.5948,-.8549;6.4546,-2.1005,-.0307;5.6819,-1.7501,-1.5764;-2.0856,-1.8598,1.1783;-4.7714,.5018,1.8113;-4.6993,-1.2231,1.4896;-3.5477,-.4925,2.5987;-2.2782,1.0009,-.9928;-3.0673,3.1028,.035;-4.352,2.2868,.8865;-4.1849,-3.6574,-1.9728;-5.2237,3.4564,-1.1427;-4.1441,2.5165,-2.168;-5.4466,1.7132,-1.3025; 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 4 248.19139999999987 AuxInfo=1/0/N:20,19,11,12,16,6,7,18,15,17,8,10,14,4,13,5,9,3,2,1/E:(3,4)(6,7)/CRV:2.2,9.2,10.3,11.3,12.3,13.3,17.3,19.1/rA:46nOO1CCCCCC3C3C3CCCC3C2CC3CC2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s13;s14;s14;s17;s15;s18;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s17;s18;s18;s19;s20;s20;s20;/rC:-1.0558,-1.0226,-.4021;-.1878,-.4599,1.5842;1.7687,1.1756,-.2612;2.4477,-.0571,.257;1.1021,-.1811,-.4131;1.2398,2.184,.7293;2.2808,1.8058,-1.5335;3.6388,-.6466,-.3967;-.0803,-.5519,.3912;4.8777,-.6472,.0978;5.2569,-.0076,1.3988;6.0063,-1.308,-.6351;-2.2863,-1.3395,.234;-3.1333,-.1137,.5356;-3.0047,-2.2534,-.6488;-4.0906,-.3326,1.664;-3.0026,.9971,-.1833;-3.7735,2.2703,-.0376;-3.6358,-2.9972,-1.346;-4.7001,2.504,-1.2297;2.4035,-.1651,1.3362;1.0956,-.577,-1.4232;.9455,1.7372,1.6755;2.0094,2.9299,.9365;.3723,2.7104,.3252;3.1315,2.4553,-1.3196;2.6108,1.07,-2.2657;1.5047,2.4147,-2.0005;3.4756,-1.1291,-1.3562;6.0271,.7517,1.2403;4.4215,.4752,1.9013;5.6835,-.7428,2.0859;6.8047,-.5948,-.8549;6.4546,-2.1005,-.0307;5.6819,-1.7501,-1.5764;-2.0856,-1.8598,1.1783;-4.7714,.5018,1.8113;-4.6993,-1.2231,1.4896;-3.5477,-.4925,2.5987;-2.2782,1.0009,-.9928;-3.0673,3.1028,.035;-4.352,2.2868,.8865;-4.1849,-3.6574,-1.9728;-5.2237,3.4564,-1.1427;-4.1441,2.5165,-2.168;-5.4466,1.7132,-1.3025; -851.99397092 1542.10865016 -2394.10262107 -4217.05333953 1822.95071845 -1700.00900416 848.01503325 2.00469206 74.999965895059 74.999965895059 149.999931790118 -85.218523347419 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.6201 -522.8300 -283.1394 -282.0163 -280.3865 -280.0311 -279.9543 -279.9427 -279.8716 -279.8319 -279.6381 -279.6038 -279.4771 -279.4766 -279.4168 -279.4126 -279.4118 -279.3970 -279.2945 -279.2603 -33.5695 -31.0015 -27.4515 -25.9629 -25.2976 -24.6747 -23.6341 -23.3805 -22.7548 -22.0910 -22.0153 -21.8341 -21.7985 -20.4725 -19.7578 -18.6013 -18.1764 -17.6466 -17.4286 -16.9621 -16.4836 -16.3163 -16.1857 -15.5225 -15.4721 -15.1518 -14.7955 -14.6999 -14.6444 -14.5233 -14.3714 -13.9607 -13.8132 -13.5146 -13.3637 -13.2819 -13.1296 -13.0226 -12.8569 -12.7854 -12.7137 -12.5774 -12.4483 -12.1823 -11.9610 -11.5849 -11.5316 -11.0941 -10.8776 -10.6392 -10.3180 -10.0361 -9.9332 -9.0046 -8.5950 2.1066 2.2431 2.5774 2.8002 2.9803 3.1654 3.4848 3.5999 3.6458 4.0037 4.1165 4.2980 4.3302 4.4518 4.6103 4.7330 4.8180 5.0682 5.1398 5.1961 5.2723 5.4137 5.5278 5.6409 5.6956 5.7727 5.9607 6.1261 6.2651 6.3128 6.3644 6.5071 6.5183 6.5779 6.6399 6.7777 6.9222 7.0462 7.2233 7.3246 7.4057 7.5163 7.6774 7.8078 7.9041 8.0105 8.0406 8.3303 8.4482 8.4655 8.7818 8.9076 9.0116 9.1386 9.2881 9.4312 9.5916 9.7463 9.8447 10.0159 10.1576 10.3942 10.5068 10.5982 10.7461 10.8220 11.0589 11.2327 11.2818 11.4466 11.5135 11.7693 11.8736 12.0962 12.2409 12.3344 12.4177 12.6048 12.6555 12.8728 12.9092 13.0043 13.1352 13.2251 13.3194 13.4530 13.5717 13.6261 13.7101 13.8659 13.9396 13.9847 14.0728 14.1336 14.2059 14.3337 14.3920 14.5598 14.6411 14.7382 14.7676 14.8163 15.0059 15.0623 15.1099 15.2128 15.3026 15.3557 15.4488 15.5593 15.6401 15.7036 15.8272 15.9317 15.9876 16.2269 16.3687 16.3884 16.5576 16.6358 16.7533 16.8972 17.1333 17.2038 17.3175 17.4091 17.4576 17.5492 17.7437 17.8664 18.1746 18.2934 18.5298 18.7345 18.8028 18.9769 19.2823 19.3658 19.4396 19.5917 19.8050 20.0051 20.0694 20.1840 20.4086 20.5675 20.8095 20.9718 21.0531 21.2872 21.6549 21.8500 21.8712 22.1696 22.3036 22.5749 22.8085 23.1832 23.3137 23.6668 23.7299 23.9794 24.0864 24.2848 24.3853 24.5482 24.7256 24.8551 25.2594 25.3605 25.7174 25.8539 26.2497 26.2760 26.4220 26.5105 26.7435 26.8311 27.0093 27.1227 27.1546 27.3800 27.4579 27.5476 27.7984 28.1004 28.2314 28.2581 28.5108 28.5351 28.6883 28.7682 28.9229 29.0167 29.0792 29.1513 29.2294 29.3312 29.5129 29.6936 29.8300 30.0166 30.0663 30.2001 30.4061 30.4617 30.6893 30.7473 30.9562 31.0603 31.2817 31.6027 31.7353 31.8378 32.0459 32.0825 32.3286 32.4046 32.4884 32.7266 32.8287 32.9051 32.9491 33.2009 33.3999 33.5514 33.8216 33.8776 34.1056 34.2233 34.3511 34.4352 34.7049 35.0224 35.0706 35.3020 35.4153 35.5744 35.7574 35.8572 35.9970 36.1447 36.4468 36.5812 36.6184 36.7161 36.8949 37.2119 37.3015 37.3788 37.4979 37.6789 37.8265 38.2497 38.3235 38.5823 38.6475 38.8021 38.9590 38.9841 39.1918 39.2219 39.4245 39.5857 39.7552 39.8587 40.1027 40.3500 40.5426 40.8104 41.0493 41.0840 41.1860 41.3001 41.4949 41.6799 41.7119 41.7894 41.8313 41.9355 42.0263 42.1478 42.2979 42.3499 42.4909 42.6030 42.7254 42.7593 42.9491 43.1607 43.3115 43.3605 43.5984 43.6373 43.7410 43.8514 43.9615 44.0722 44.1079 44.2460 44.5605 44.7253 44.9033 44.9512 45.1108 45.1913 45.3646 45.5847 45.6815 45.7884 45.9878 46.1154 46.2030 46.4217 46.5386 46.7340 46.8838 47.1337 47.1979 47.4429 47.5768 47.7421 47.9125 47.9995 48.3771 48.5140 48.7778 48.9255 49.2848 49.7095 49.8021 49.8372 50.2161 50.7352 50.9677 51.3031 51.6099 51.7584 51.9185 52.5316 52.7862 52.9956 53.3635 53.6108 54.1423 54.7809 55.0153 55.2232 55.4708 56.1005 56.4281 56.4987 56.9167 57.2888 57.5603 57.9667 58.1008 58.4670 58.5441 58.7573 59.0307 59.4703 59.6819 60.0743 60.2004 60.3532 60.5497 60.8876 60.9843 61.2186 61.7249 62.0151 62.3223 62.5705 62.7120 62.8537 63.0798 63.5052 63.8074 64.3426 64.9000 65.4260 65.5633 66.0349 66.3137 66.6339 67.0753 67.5426 68.1288 68.1541 68.8504 68.9278 69.4799 69.7455 69.9726 70.0891 70.3639 70.4040 70.6910 70.9106 71.1835 71.3272 71.4636 71.6089 71.8072 72.0582 72.2750 72.3995 72.4259 72.8105 72.8587 73.0333 73.1838 73.4087 73.4878 73.6560 73.8638 74.3979 74.5506 74.7514 75.1361 75.2014 75.2858 75.3701 75.8373 75.9663 76.4921 76.8644 77.2543 77.4059 77.4859 77.5235 77.6833 77.7896 78.0685 78.3919 78.4784 78.6593 78.7746 78.9549 79.1437 79.2249 79.3399 79.4551 79.5089 79.6456 79.7159 79.9261 80.0766 80.4088 80.5073 80.6493 80.8087 80.9553 81.0423 81.0968 81.2500 81.3763 81.5350 81.5834 81.6489 81.8577 82.0703 82.1042 82.2485 82.3289 82.5754 82.5836 82.7678 82.7894 82.9385 83.1487 83.2538 83.2983 83.4098 83.5868 83.6543 83.8216 84.1019 84.2481 84.3849 84.5431 84.6036 84.8482 84.9474 85.0902 85.3006 85.4672 85.5426 85.6508 85.8117 85.8570 85.9148 86.0345 86.2163 86.3956 86.6459 86.7102 86.7806 86.9453 87.1053 87.5138 87.5321 87.6106 87.7306 87.8598 88.0891 88.1399 88.3348 88.4803 88.5938 88.7650 89.0182 89.2701 89.4307 89.5636 89.6834 89.8394 89.9850 90.0749 90.2219 90.5317 90.5441 90.7194 90.7604 90.9903 91.2299 91.4787 91.6772 91.8621 92.0484 92.2571 92.4210 92.5462 92.8490 92.9072 93.0844 93.2729 93.4142 93.5086 93.6153 93.7445 93.8387 94.0009 94.0956 94.5151 94.6856 94.7084 94.8624 94.9166 95.1822 95.2926 95.3919 95.5207 95.9721 96.1101 96.2215 96.3180 96.5797 96.8752 96.9511 97.0786 97.1878 97.3673 97.6482 97.7596 97.8673 98.0905 98.3995 98.4574 98.6427 98.7110 98.7538 98.9093 99.0101 99.3278 99.4015 99.5094 99.7189 99.8929 100.1734 100.2222 100.4446 100.5567 100.5780 100.8495 101.0584 101.1325 101.3862 101.5107 101.6971 101.8980 102.0548 102.1290 102.3288 102.4764 102.6133 103.0758 103.2125 103.3316 103.5393 103.6585 103.7781 104.1314 104.4639 104.5851 104.7241 104.7605 105.1996 105.4089 105.7583 105.8519 106.0356 106.1152 106.1242 106.4115 106.4939 106.6724 107.0099 107.1782 107.4095 107.5900 107.7348 107.9229 108.3956 108.5363 108.8741 108.9181 109.0215 109.2532 109.2824 109.4026 109.4417 109.5364 109.9240 110.0902 110.1527 110.3967 110.5164 110.5513 110.8146 110.9172 111.1547 111.1604 111.3187 111.4014 111.7340 111.8849 111.9683 112.0293 112.1356 112.4017 112.4783 112.8927 112.9749 113.2187 113.3037 113.4399 113.5838 113.6697 113.7845 113.9324 114.2298 114.3501 114.4205 114.5960 114.7013 114.8580 115.0282 115.0796 115.2796 115.4142 115.4841 115.6731 115.7808 115.8563 116.0772 116.2449 116.3169 116.4348 116.8118 117.0574 117.1047 117.1330 117.2785 117.4864 117.5975 117.7950 117.9008 117.9846 118.1805 118.2735 118.5279 118.8427 118.9518 119.1218 119.4425 119.5330 119.7009 119.9378 120.1395 120.2915 120.6315 120.9319 121.0341 121.3803 121.3864 121.7608 121.9668 122.2678 122.4241 122.5159 122.6872 122.9641 123.2843 123.4515 123.7899 123.8391 124.0768 124.1575 124.7242 124.9460 125.2325 125.4641 125.8059 126.1270 126.4161 126.5261 126.7925 127.0196 127.1892 127.3940 127.5720 128.4562 128.5855 128.8339 129.1730 129.2398 129.4533 129.6429 129.7581 130.0987 130.1563 130.2339 130.3590 130.9716 131.0519 131.1498 131.4524 131.6534 132.0305 132.1055 132.3410 133.0152 133.1748 133.5305 133.5882 133.6017 134.0378 134.0599 134.2788 134.4711 134.9481 135.1888 135.5877 135.8504 136.1052 136.1311 136.4108 136.9974 137.6877 138.0892 138.4086 138.8459 139.0421 139.1870 139.6978 139.9916 140.1720 140.2151 140.4917 140.5407 140.9082 141.0711 141.2449 141.6701 141.8654 142.1617 142.4796 142.9072 142.9932 143.5237 143.6484 143.9251 144.0522 144.4610 144.6034 144.6647 145.0320 145.4016 145.5304 145.6710 145.8314 145.8576 146.2700 146.4636 146.7461 146.8439 147.1405 147.3352 147.5858 147.7224 147.7944 147.8787 147.9509 148.4133 148.7275 148.7691 148.9732 149.0656 149.1664 149.2545 149.5171 149.6208 149.8858 150.0287 150.2873 150.3986 150.8278 150.9609 151.1905 151.3682 151.6654 151.8457 151.9057 152.0581 152.7950 152.9192 153.0506 153.5028 153.7296 153.9339 154.1363 154.2985 154.4946 155.0040 155.4097 156.2553 156.5137 156.9623 157.1969 157.5284 157.6452 157.6885 157.8448 157.9945 158.4343 158.7241 158.7798 159.2494 159.5576 159.6262 159.7285 159.9294 160.4367 161.1361 161.6079 161.9087 162.2644 164.9655 166.6045 167.8438 168.9713 169.4557 172.4331 173.8884 176.3205 179.2158 179.7193 182.7280 187.2019 187.7051 189.7273 193.1744 193.9585 196.7958 199.5491 205.7727 208.0113 621.7903 622.1904 628.3157 630.7367 632.2234 638.5708 638.6769 641.4013 642.1065 643.0600 643.6998 644.7661 645.8819 647.8633 648.2090 650.6450 651.0285 652.4845 1201.2458 1213.4341 -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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.274959 -0.380290 0.132338 0.001041 -0.128068 -0.265649 -0.231033 -0.196987 0.325115 -0.028668 -0.237490 -0.211172 0.088842 -0.031349 -0.476439 -0.262980 -0.111227 -0.104410 0.246619 -0.240752 0.096765 0.076601 0.103446 0.086304 0.080337 0.088141 0.074563 0.089869 0.082204 0.084464 0.081972 0.088746 0.083285 0.086333 0.078115 0.112445 0.080873 0.097617 0.104368 0.097492 0.067130 0.060058 0.242822 0.082723 0.076745 0.084100 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 8.2750 8.3803 5.8677 5.9990 6.1281 6.2656 6.2310 6.1970 5.6749 6.0287 6.2375 6.2112 5.9112 6.0313 6.4764 6.2630 6.1112 6.1044 5.7534 6.2408 0.9032 0.9234 0.8966 0.9137 0.9197 0.9119 0.9254 0.9101 0.9178 0.9155 0.9180 0.9113 0.9167 0.9137 0.9219 0.8876 0.9191 0.9024 0.8956 0.9025 0.9329 0.9399 0.7572 0.9173 0.9233 0.9159 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2750 -0.3803 0.1323 0.0010 -0.1281 -0.2656 -0.2310 -0.1970 0.3251 -0.0287 -0.2375 -0.2112 0.0888 -0.0313 -0.4764 -0.2630 -0.1112 -0.1044 0.2466 -0.2408 0.0968 0.0766 0.1034 0.0863 0.0803 0.0881 0.0746 0.0899 0.0822 0.0845 0.0820 0.0887 0.0833 0.0863 0.0781 0.1124 0.0809 0.0976 0.1044 0.0975 0.0671 0.0601 0.2428 0.0827 0.0767 0.0841 2.1188 2.1246 3.7076 3.7960 3.9283 3.9080 3.9032 3.8973 4.2497 3.7645 3.9491 3.9395 3.9386 3.7582 4.0655 3.9481 3.8541 3.9319 3.4099 3.9099 1.0296 1.0412 1.0211 1.0025 1.0043 1.0063 1.0095 1.0048 1.0171 0.9999 1.0121 0.9999 0.9986 0.9978 1.0115 1.0131 1.0121 0.9997 0.9995 1.0239 1.0076 1.0143 0.9728 1.0072 1.0051 1.0047 2.1188 2.1246 3.7076 3.7960 3.9283 3.9080 3.9032 3.8973 4.2497 3.7645 3.9491 3.9395 3.9386 3.7582 4.0655 3.9481 3.8541 3.9319 3.4099 3.9099 1.0296 1.0412 1.0211 1.0025 1.0043 1.0063 1.0095 1.0048 1.0171 0.9999 1.0121 0.9999 0.9986 0.9978 1.0115 1.0131 1.0121 0.9997 0.9995 1.0239 1.0076 1.0143 0.9728 1.0072 1.0051 1.0047 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.1264 0.8589 1.9658 0.8899 0.8830 0.9481 0.9479 0.9545 0.9684 0.9964 1.0306 1.0238 0.9850 0.9937 0.9911 0.9952 0.9821 0.9922 1.8651 0.9839 0.9627 0.9677 0.9844 1.0032 0.9866 0.9849 0.9827 0.9986 0.8940 1.3042 -0.1826 1.0080 0.9574 1.8476 2.6367 0.9978 0.9743 0.9937 0.9570 0.9786 0.9336 1.0018 1.0142 0.8970 0.9959 0.9942 0.9864 0 8 0 12 1 8 2 3 2 4 2 5 2 6 3 4 3 7 3 20 4 8 4 21 5 22 5 23 5 24 6 25 6 26 6 27 7 9 7 28 9 10 9 11 10 29 10 30 10 31 11 32 11 33 11 34 12 13 12 14 12 18 12 35 13 15 13 16 14 18 15 36 15 37 15 38 16 17 16 39 17 19 17 40 17 41 18 42 19 43 19 44 19 45 -0.020343608 -852.014314525535 8.26252 -8.10521 0.15730 14.13679 -13.79657 0.34022 -0.96180 0.57895 -0.38285 0.53579 1.36186