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 O O O O 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 1 1 1 1 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 4 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-1.3896,-.2953,-.7345;3.5631,-2.0021,.9438;-5.8544,2.5891,1.2192;-4.1728,3.214,-.1551;-4.644,1.0268,.2343;-2.2846,.3493,.1388;-3.606,.4865,-.604;-.1747,-.6635,-.2762;2.3571,-1.5377,.4964;.3424,-.3069,.9628;.5911,-1.4599,-1.1272;1.6089,-.739,1.3398;1.8423,-1.8992,-.745;4.6447,-1.9747,.1161;-4.8318,2.3601,.3848;5.5532,-3.0188,.2312;4.8777,-.938,-.7806;-6.2167,3.9497,1.448;6.697,-3.023,-.5511;6.0229,-.9601,-1.5623;6.9363,-1.9983,-1.4551;-7.1076,4.4964,.353;-2.4306,-.2383,1.0547;-1.9198,1.3414,.4299;-3.4749,1.1237,-1.4783;-3.9254,-.4935,-.9618;-.2158,.3162,1.648;.1862,-1.7429,-2.09;2.0106,-.4568,2.304;2.4148,-2.5298,-1.413;-5.236,.3985,.7484;5.3581,-3.8176,.9344;4.1761,-.1184,-.868;-5.3242,4.5666,1.5644;-6.7443,3.9384,2.4017;7.4011,-3.8392,-.4566;6.2022,-.1514,-2.2586;7.8273,-2.0072,-2.068;-7.4361,5.5023,.6171;-6.5797,4.5582,-.5971;-7.9971,3.8803,.2211; 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 1287 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 948 ENuc 1612.2572075144 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 7.500e-06 Time for diagonalization 0.405 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.356 sec Total time needed 0.767 sec 8 8 8 8 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 1 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-1.3896,-.2953,-.7345;3.5631,-2.0021,.9438;-5.8544,2.5891,1.2192;-4.1728,3.214,-.1551;-4.644,1.0268,.2343;-2.2846,.3493,.1388;-3.606,.4865,-.604;-.1747,-.6635,-.2762;2.3571,-1.5377,.4964;.3424,-.3069,.9628;.5911,-1.4599,-1.1272;1.6089,-.739,1.3398;1.8423,-1.8992,-.745;4.6447,-1.9747,.1161;-4.8318,2.3601,.3848;5.5532,-3.0188,.2312;4.8777,-.938,-.7806;-6.2167,3.9497,1.448;6.697,-3.023,-.5511;6.0229,-.9601,-1.5623;6.9363,-1.9983,-1.4551;-7.1076,4.4964,.353;-2.4306,-.2383,1.0547;-1.9198,1.3414,.4299;-3.4749,1.1237,-1.4783;-3.9254,-.4935,-.9618;-.2158,.3162,1.648;.1862,-1.7429,-2.09;2.0106,-.4568,2.304;2.4148,-2.5298,-1.413;-5.236,.3985,.7484;5.3581,-3.8176,.9344;4.1761,-.1184,-.868;-5.3242,4.5666,1.5644;-6.7443,3.9384,2.4017;7.4011,-3.8392,-.4566;6.2022,-.1514,-2.2586;7.8273,-2.0072,-2.068;-7.4361,5.5023,.6171;-6.5797,4.5582,-.5971;-7.9971,3.8803,.2211; 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 4 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-1.3896,-.2953,-.7345;3.5631,-2.0021,.9438;-5.8544,2.5891,1.2192;-4.1728,3.214,-.1551;-4.644,1.0268,.2343;-2.2846,.3493,.1388;-3.606,.4865,-.604;-.1747,-.6635,-.2762;2.3571,-1.5377,.4964;.3424,-.3069,.9628;.5911,-1.4599,-1.1272;1.6089,-.739,1.3398;1.8423,-1.8992,-.745;4.6447,-1.9747,.1161;-4.8318,2.3601,.3848;5.5532,-3.0188,.2312;4.8777,-.938,-.7806;-6.2167,3.9497,1.448;6.697,-3.023,-.5511;6.0229,-.9601,-1.5623;6.9363,-1.9983,-1.4551;-7.1076,4.4964,.353;-2.4306,-.2383,1.0547;-1.9198,1.3414,.4299;-3.4749,1.1237,-1.4783;-3.9254,-.4935,-.9618;-.2158,.3162,1.648;.1862,-1.7429,-2.09;2.0106,-.4568,2.304;2.4148,-2.5298,-1.413;-5.236,.3985,.7484;5.3581,-3.8176,.9344;4.1761,-.1184,-.868;-5.3242,4.5666,1.5644;-6.7443,3.9384,2.4017;7.4011,-3.8392,-.4566;6.2022,-.1514,-2.2586;7.8273,-2.0072,-2.068;-7.4361,5.5023,.6171;-6.5797,4.5582,-.5971;-7.9971,3.8803,.2211; -1015.00363999 1612.25720751 -2627.26084750 -4581.97805697 1954.71720947 -2025.68939977 1010.68575978 2.00427223 80.000105295206 80.000105295206 160.000210590412 -97.186674841361 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.4703 -524.3445 -524.2642 -522.4723 -393.2663 -283.6402 -281.4180 -281.3945 -281.2674 -281.2589 -281.2154 -280.8380 -279.8427 -279.8194 -279.8062 -279.7989 -279.7946 -279.7495 -279.6919 -279.6429 -279.5962 -279.4517 -33.5667 -32.7443 -32.5493 -30.8916 -28.7603 -26.8408 -26.4562 -24.7207 -24.1470 -23.7780 -23.6353 -23.5706 -22.6618 -21.4763 -20.5140 -20.0984 -19.8013 -19.6183 -19.0264 -18.7794 -18.0199 -17.8854 -17.6613 -16.5933 -16.4340 -16.2364 -16.1911 -15.9579 -15.7445 -15.1033 -15.0519 -14.9083 -14.8177 -14.6380 -14.4112 -14.2790 -14.0617 -13.9261 -13.7136 -13.5406 -13.3245 -13.2018 -12.9317 -12.7904 -12.6093 -12.4400 -12.0692 -11.9395 -11.8751 -11.5325 -11.0732 -10.8399 -10.3821 -9.8024 -9.5764 -9.3286 -8.8912 -7.9485 1.3827 1.8033 1.9269 2.4055 2.9014 3.4171 3.6177 3.7260 3.8428 3.9639 4.1147 4.4004 4.4308 4.5075 4.6284 4.7629 4.9055 5.0274 5.1972 5.2643 5.3904 5.4087 5.5863 5.7673 5.9387 5.9701 6.0700 6.1465 6.2438 6.3942 6.8204 6.9232 6.9771 7.4264 7.5204 7.6089 7.6656 7.8014 7.9569 8.0237 8.0936 8.2502 8.4106 8.4987 8.6047 8.6523 8.7792 8.8840 8.9492 9.0471 9.2227 9.3722 9.4675 9.4937 9.7706 9.7810 10.0906 10.2723 10.3210 10.3493 10.6226 10.8134 10.8734 11.0379 11.3467 11.4063 11.4398 11.6775 11.7140 11.8758 11.9253 12.0495 12.1377 12.2708 12.4562 12.6246 12.6689 12.8201 12.8820 13.0669 13.1183 13.2111 13.3081 13.3737 13.4472 13.6181 13.6773 13.7385 13.8467 13.9078 14.0359 14.0460 14.1150 14.2054 14.2877 14.4323 14.5310 14.6014 14.7136 14.9211 15.0180 15.0615 15.1168 15.3090 15.4500 15.5474 15.6883 15.8073 15.9065 15.9251 16.1509 16.3771 16.4902 16.5637 16.7116 16.7413 16.9875 17.1169 17.3380 17.4362 17.6310 17.9040 18.0786 18.1875 18.5583 18.8311 18.9757 19.0896 19.2110 19.4066 19.4497 19.6457 19.7639 19.9283 20.0989 20.1596 20.3343 20.4322 20.7069 20.7507 20.7906 21.0105 21.1111 21.3618 21.5409 21.6731 21.8474 22.0118 22.0675 22.3318 22.5774 22.6108 22.7564 23.0245 23.1447 23.1969 23.4186 23.6532 23.8064 23.8518 24.2763 24.3793 24.6477 24.7366 25.0072 25.1078 25.1895 25.2365 25.3758 25.6053 25.8632 25.9529 26.0720 26.2596 26.5286 26.5423 27.0088 27.0640 27.2360 27.3120 27.4833 27.5420 27.5919 27.7667 28.1166 28.2593 28.5656 28.6887 28.7935 29.0205 29.1194 29.1968 29.4030 29.6434 29.6757 29.7497 29.8990 30.0361 30.2895 30.3781 30.5054 30.8018 30.9658 31.2404 31.3108 31.5852 31.7487 31.8390 32.0992 32.1571 32.3423 32.3781 32.4377 32.7991 32.8749 32.9664 33.3791 33.7594 33.9262 33.9902 34.1594 34.4058 34.5184 34.7289 34.7593 34.8815 35.1165 35.1746 35.4371 35.5047 35.6038 35.8102 35.9795 36.2327 36.3573 36.6056 36.8914 36.9805 37.3742 37.5194 37.6995 37.8873 38.0038 38.0786 38.1543 38.3079 38.7189 38.7442 38.8758 39.0780 39.1956 39.4632 39.5480 39.7372 39.8664 39.9743 40.0279 40.1131 40.3203 40.5124 40.8016 40.9792 41.0280 41.1750 41.2334 41.5018 41.6344 41.7761 41.9583 42.1539 42.3161 42.5328 42.7152 42.8280 43.0279 43.1356 43.3838 43.4041 43.5162 43.7610 43.8554 43.9774 44.1820 44.2116 44.3482 44.4300 44.6691 44.8465 45.0760 45.1744 45.3576 45.5339 45.6299 45.9420 46.0551 46.2114 46.4448 46.5289 46.8142 46.9563 47.0633 47.1751 47.4920 47.8132 47.9823 48.2266 48.3140 48.6208 48.9944 49.1432 49.4678 49.6398 49.9591 50.0474 50.6306 50.8749 51.2175 51.7308 52.0583 52.2546 52.4709 52.7077 52.8597 52.9309 53.4980 53.7060 54.5430 54.7211 54.9244 55.0451 55.2438 55.3884 55.4594 55.7084 56.0145 56.2021 56.3703 56.5920 56.8272 57.1214 57.1841 57.6497 57.8628 57.9995 58.3240 58.4358 58.9446 59.1119 59.5419 59.7385 59.8943 60.0855 60.2138 60.8367 60.8611 61.0539 61.2205 61.8083 62.7361 62.9285 63.4892 63.6844 63.7448 64.0113 64.2741 64.7124 64.8320 64.9763 65.0816 65.5300 65.8106 66.0257 66.4291 66.5665 66.9215 67.1811 67.3750 67.5930 67.7600 68.0872 68.2548 68.7334 69.1316 69.4544 69.9229 70.2083 70.4959 71.2211 71.6851 71.9610 72.1541 72.3289 72.4941 72.6490 72.8685 73.2430 73.4705 73.6475 73.8625 73.9809 74.2074 74.6409 74.8159 75.1082 75.5149 75.6315 76.0839 76.1538 76.3584 76.7251 76.9391 77.1748 77.3356 77.4512 77.4707 77.7636 77.9270 77.9966 78.1745 78.3374 78.6094 78.6537 78.8303 79.0499 79.2721 79.3388 79.5215 79.7023 80.0245 80.0892 80.1402 80.2535 80.3463 80.5463 80.7530 80.9676 81.0771 81.2192 81.3537 81.5869 81.9079 81.9619 82.2203 82.4023 82.4589 82.6437 82.7626 83.0317 83.0889 83.3425 83.4636 83.7823 83.8500 84.2539 84.3035 84.6438 84.9767 85.0390 85.1659 85.2631 85.3214 85.4237 85.5130 85.6804 85.8403 85.9245 86.0478 86.0739 86.1510 86.4801 86.5169 86.7394 86.9073 87.1284 87.1704 87.4137 87.5634 87.5771 87.7501 87.9637 88.1216 88.2265 88.3567 88.5834 88.6235 88.7071 88.8951 89.0359 89.0754 89.1290 89.2175 89.3821 89.5859 89.7510 89.9140 89.9489 90.1500 90.3112 90.6320 90.7491 90.7952 91.1123 91.3421 91.6002 91.8121 92.0088 92.0523 92.2335 92.4059 92.5903 92.8436 93.0801 93.1241 93.1503 93.2857 93.3192 93.5800 93.6393 93.7400 93.9898 94.1135 94.2549 94.3894 94.6770 94.9528 95.1389 95.2239 95.5138 95.7850 95.9049 96.0994 96.4746 96.5439 96.6908 96.8148 96.9660 97.2059 97.2690 97.3960 97.5902 97.7028 97.8196 97.9161 98.0600 98.5675 98.6016 98.6616 98.9112 99.0472 99.2832 99.3592 99.4800 99.7784 100.0010 100.1119 100.3770 100.6093 100.7334 100.9779 101.3278 101.6304 101.7424 102.1287 102.2231 102.3994 102.6794 102.7747 102.8323 103.1915 103.4935 103.9156 104.1281 104.3776 104.8089 104.8889 105.0912 105.2213 105.4366 105.5068 105.6328 105.6992 105.8819 105.9052 106.0210 106.2107 106.2684 106.3976 106.6543 106.8034 106.8167 107.0581 107.1332 107.3145 107.3717 107.6353 107.6996 108.0236 108.0556 108.2589 108.3944 108.5860 108.6899 108.8999 109.2640 109.3586 109.4613 109.8743 110.0067 110.2124 110.3521 110.5594 110.6781 110.9888 111.0931 111.4412 111.8272 112.0245 112.2715 112.5712 112.6546 112.7956 112.9365 113.4627 113.5378 113.7302 113.8178 113.9978 114.1025 114.2289 114.5717 114.7541 114.8705 115.1927 115.5782 115.8258 115.9573 116.1573 116.4610 116.5581 116.8934 116.9552 117.1103 117.2811 117.5924 117.7806 117.8992 118.0473 118.2958 118.4129 118.6551 118.7122 118.7714 118.9515 119.0888 119.2540 119.3754 119.5502 119.6392 119.9431 120.0302 120.1705 120.4658 120.7009 120.7799 121.1506 121.2412 121.5389 121.6717 122.1863 122.3303 122.5121 122.6707 122.9052 123.1200 123.7037 124.9085 125.1219 125.4114 125.6887 126.0694 126.1471 126.2762 126.5798 126.9304 127.1285 127.5738 127.9372 128.0727 128.2100 128.5059 128.8367 129.0421 129.1682 129.5917 129.6314 129.8176 129.9988 130.1904 130.5550 130.7390 130.8734 131.1817 131.3627 131.7305 132.0476 132.1472 132.2150 132.5875 132.7681 132.9330 133.1759 133.6610 133.9356 133.9691 134.1077 134.6397 134.9260 135.1294 135.4305 135.9595 136.1625 136.3025 136.9561 136.9701 137.2618 137.7534 137.8186 138.2187 138.4565 138.5196 138.5499 139.1399 139.2906 139.4937 139.9185 140.6102 141.1983 141.4535 142.2095 142.7431 143.0266 143.4646 143.7663 144.0455 144.3033 144.3920 144.4296 145.1251 145.7018 146.1876 146.9929 147.2225 147.3633 147.5357 147.6892 147.8393 147.9854 148.1160 148.2144 148.2431 148.4852 148.5155 148.7873 149.0451 149.3984 149.7305 150.0055 150.1754 150.2583 150.5649 151.4029 151.5079 152.0899 152.4221 152.7472 152.8869 153.2128 153.3830 153.5991 154.0238 154.4366 154.6745 154.9939 155.3621 155.5012 156.0992 156.3755 156.4652 156.7709 156.9006 157.0422 157.5021 157.6380 157.9056 158.5988 159.0751 160.0914 160.3112 161.4449 162.6723 163.6940 163.9492 164.1040 164.6743 167.5106 167.8640 168.4254 168.7951 169.4552 169.8591 170.0228 171.8576 172.9559 173.5375 174.8065 175.5418 176.1367 177.4392 177.9416 178.7053 179.6134 180.8692 181.4451 181.6771 183.3137 185.7780 185.9567 186.3337 186.7510 188.3039 189.1291 189.6064 190.7426 192.9185 193.0177 193.3624 194.1736 196.2221 196.2868 199.2185 202.0449 203.6549 205.9244 206.6808 207.4257 207.9146 617.9650 620.0073 631.1396 631.8369 633.2615 634.2977 634.8899 635.3701 636.9116 637.3970 637.4584 639.1492 641.8348 645.5167 646.4705 656.3373 658.1781 901.7950 1197.6103 1208.1455 1213.5746 1215.8949 -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 O O O O 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 -0.293116 -0.303194 -0.318695 -0.426391 -0.257787 0.034638 -0.045212 0.278576 0.203875 -0.139120 -0.202716 -0.236647 -0.120520 0.235970 0.471358 -0.208158 -0.155890 0.037130 -0.093637 -0.122517 -0.145523 -0.249364 0.069073 0.098429 0.100447 0.091028 0.109741 0.118413 0.123920 0.131056 0.145777 0.123346 0.132494 0.087826 0.092516 0.123216 0.125657 0.123679 0.080492 0.099387 0.080444 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 O O O O 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 8.2931 8.3032 8.3187 8.4264 7.2578 5.9654 6.0452 5.7214 5.7961 6.1391 6.2027 6.2366 6.1205 5.7640 5.5286 6.2082 6.1559 5.9629 6.0936 6.1225 6.1455 6.2494 0.9309 0.9016 0.8996 0.9090 0.8903 0.8816 0.8761 0.8689 0.8542 0.8767 0.8675 0.9122 0.9075 0.8768 0.8743 0.8763 0.9195 0.9006 0.9196 8.0000 8.0000 8.0000 8.0000 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 -0.2931 -0.3032 -0.3187 -0.4264 -0.2578 0.0346 -0.0452 0.2786 0.2039 -0.1391 -0.2027 -0.2366 -0.1205 0.2360 0.4714 -0.2082 -0.1559 0.0371 -0.0936 -0.1225 -0.1455 -0.2494 0.0691 0.0984 0.1004 0.0910 0.1097 0.1184 0.1239 0.1311 0.1458 0.1233 0.1325 0.0878 0.0925 0.1232 0.1257 0.1237 0.0805 0.0994 0.0804 2.1047 2.0947 2.0774 2.0809 3.1431 3.8052 3.9263 3.8826 3.8618 3.8545 4.0304 4.0945 3.9448 3.8192 4.3385 4.0254 3.9264 3.8958 3.9373 3.9559 3.9577 3.9065 0.9989 0.9983 1.0206 1.0091 1.0175 1.0166 1.0156 1.0018 1.0367 1.0145 1.0044 1.0125 0.9944 0.9991 1.0002 1.0006 1.0111 1.0139 1.0059 2.1047 2.0947 2.0774 2.0809 3.1431 3.8052 3.9263 3.8826 3.8618 3.8545 4.0304 4.0945 3.9448 3.8192 4.3385 4.0254 3.9264 3.8958 3.9373 3.9559 3.9577 3.9065 0.9989 0.9983 1.0206 1.0091 1.0175 1.0166 1.0156 1.0018 1.0367 1.0145 1.0044 1.0125 0.9944 0.9991 1.0002 1.0006 1.0111 1.0139 1.0059 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9367 1.0777 0.9375 0.9769 1.1500 0.8992 1.9075 0.9034 1.2199 0.9823 0.9436 0.9734 0.9686 1.0007 1.0062 1.3495 1.3897 1.4795 1.3582 1.4140 0.9639 1.4804 0.9742 0.9647 0.9657 1.4112 1.3631 1.4483 0.9720 1.4322 0.9636 0.9602 0.9966 0.9840 1.4221 0.9764 1.4375 0.9725 0.9781 0.9857 0.9877 0.9870 0 5 0 7 1 8 1 13 2 14 2 17 3 14 4 6 4 14 4 30 5 6 5 22 5 23 6 24 6 25 7 9 7 10 8 11 8 12 9 11 9 26 10 12 10 27 11 28 12 29 13 15 13 16 15 18 15 31 16 19 16 32 17 21 17 33 17 34 18 20 18 35 19 20 19 36 20 37 21 38 21 39 21 40 -0.015568602 -1015.019208589239 -14.91877 13.98834 -0.93043 9.76338 -10.03371 -0.27033 -0.45640 0.79074 0.33434 1.02497 2.60526