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 N N 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 1 1 1 2 2 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 4 268.1827999999999 AuxInfo=1/0/N:10,11,20,9,21,18,15,16,7,17,13,14,12,19,8,6,5,4,3,1,2/E:(1,2)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:41nO1OO1N2NCCC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s7;s7;s4s5;s12;s13;s13;s14;s16;s15s17;s2s3s14;s17;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:-3.2042,1.3289,1.353;2.5752,2.3137,-.6422;1.1281,2.2245,1.0397;-1.3676,-1.2844,-.1807;-1.053,.616,.9473;-2.689,-.7575,.1233;-3.4488,-.5148,-1.2032;-2.4222,.5417,.8853;-3.4192,-1.7414,1.0366;-4.918,-.1541,-1.0066;-2.7588,.5324,-2.0732;-.5083,-.4751,.3016;.9434,-.7492,.1934;1.9898,.1846,.1043;1.2702,-2.0998,.0785;3.2945,-.2638,-.0944;3.6142,-1.6113,-.1764;2.573,-2.5255,-.0896;1.8202,1.6615,.2283;5.038,-2.0493,-.3453;2.5535,3.7365,-.5797;-3.3975,-1.4737,-1.7302;-4.3458,-1.3132,1.4148;-3.6493,-2.6582,.4932;-2.7995,-2.0062,1.8935;-5.0365,.7605,-.427;-5.39,.0037,-1.9776;-5.4762,-.9447,-.5063;-3.2425,.5867,-3.0493;-1.7096,.2932,-2.245;-2.8205,1.5286,-1.6305;-.5182,1.3595,1.3753;.4667,-2.8215,.1138;4.0931,.4616,-.1798;2.7788,-3.5865,-.1604;5.1033,-3.0956,-.6398;5.5502,-1.4576,-1.1041;5.596,-1.9356,.5857;2.9165,4.101,.3812;1.55,4.1267,-.7471;3.2134,4.0764,-1.3726; 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 1249 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 931 ENuc 1716.6478838785 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 5.129e-06 Time for diagonalization 0.367 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.194 sec Total time needed 0.565 sec 8 8 8 7 7 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 1 268.1827999999999 AuxInfo=1/0/N:10,11,20,9,21,18,15,16,7,17,13,14,12,19,8,6,5,4,3,1,2/E:(1,2)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:41nO1OO1N2NCCC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s7;s7;s4s5;s12;s13;s13;s14;s16;s15s17;s2s3s14;s17;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:-3.2042,1.3289,1.353;2.5752,2.3137,-.6422;1.1281,2.2245,1.0397;-1.3676,-1.2844,-.1807;-1.053,.616,.9473;-2.689,-.7575,.1233;-3.4488,-.5148,-1.2032;-2.4222,.5417,.8853;-3.4192,-1.7414,1.0366;-4.918,-.1541,-1.0066;-2.7588,.5324,-2.0732;-.5083,-.4751,.3016;.9434,-.7492,.1934;1.9898,.1846,.1043;1.2702,-2.0998,.0785;3.2945,-.2638,-.0944;3.6142,-1.6113,-.1764;2.573,-2.5255,-.0896;1.8202,1.6615,.2283;5.038,-2.0493,-.3453;2.5535,3.7365,-.5797;-3.3975,-1.4737,-1.7302;-4.3458,-1.3132,1.4148;-3.6493,-2.6582,.4932;-2.7995,-2.0062,1.8935;-5.0365,.7605,-.427;-5.39,.0037,-1.9776;-5.4762,-.9447,-.5063;-3.2425,.5867,-3.0493;-1.7096,.2932,-2.245;-2.8205,1.5286,-1.6305;-.5182,1.3595,1.3753;.4667,-2.8215,.1138;4.0931,.4616,-.1798;2.7788,-3.5865,-.1604;5.1033,-3.0956,-.6398;5.5502,-1.4576,-1.1041;5.596,-1.9356,.5857;2.9165,4.101,.3812;1.55,4.1267,-.7471;3.2134,4.0764,-1.3726; 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 4 268.1827999999999 AuxInfo=1/0/N:10,11,20,9,21,18,15,16,7,17,13,14,12,19,8,6,5,4,3,1,2/E:(1,2)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:41nO1OO1N2NCCC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s7;s7;s4s5;s12;s13;s13;s14;s16;s15s17;s2s3s14;s17;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:-3.2042,1.3289,1.353;2.5752,2.3137,-.6422;1.1281,2.2245,1.0397;-1.3676,-1.2844,-.1807;-1.053,.616,.9473;-2.689,-.7575,.1233;-3.4488,-.5148,-1.2032;-2.4222,.5417,.8853;-3.4192,-1.7414,1.0366;-4.918,-.1541,-1.0066;-2.7588,.5324,-2.0732;-.5083,-.4751,.3016;.9434,-.7492,.1934;1.9898,.1846,.1043;1.2702,-2.0998,.0785;3.2945,-.2638,-.0944;3.6142,-1.6113,-.1764;2.573,-2.5255,-.0896;1.8202,1.6615,.2283;5.038,-2.0493,-.3453;2.5535,3.7365,-.5797;-3.3975,-1.4737,-1.7302;-4.3458,-1.3132,1.4148;-3.6493,-2.6582,.4932;-2.7995,-2.0062,1.8935;-5.0365,.7605,-.427;-5.39,.0037,-1.9776;-5.4762,-.9447,-.5063;-3.2425,.5867,-3.0493;-1.7096,.2932,-2.245;-2.8205,1.5286,-1.6305;-.5182,1.3595,1.3753;.4667,-2.8215,.1138;4.0931,.4616,-.1798;2.7788,-3.5865,-.1604;5.1033,-3.0956,-.6398;5.5502,-1.4576,-1.1041;5.596,-1.9356,.5857;2.9165,4.101,.3812;1.55,4.1267,-.7471;3.2134,4.0764,-1.3726; -957.05857732 1716.64788388 -2673.70646119 -4711.25568334 2037.54922215 -1910.00270229 952.94412498 2.00431762 76.999968990003 76.999968990003 153.999937980005 -92.383281239560 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.2364 -523.5613 -522.4567 -393.2324 -391.8104 -283.8844 -282.2895 -281.9407 -281.5127 -280.8789 -280.7913 -280.5867 -280.5501 -280.2970 -280.1713 -280.1459 -279.9395 -279.7053 -279.3070 -279.0235 -278.9206 -34.2263 -31.8152 -31.5947 -30.2504 -27.4840 -27.0527 -25.4599 -25.0311 -24.5681 -23.4483 -23.3212 -22.5929 -21.5706 -21.1023 -20.6893 -19.9581 -19.6501 -19.1692 -18.6765 -17.9751 -17.6777 -17.1209 -16.7773 -16.5130 -16.1769 -15.9695 -15.6749 -15.2682 -14.9171 -14.7726 -14.5980 -14.5306 -14.5116 -14.2451 -14.0728 -13.7504 -13.5651 -13.3565 -13.0812 -13.0179 -12.8980 -12.7704 -12.6911 -12.5479 -12.3561 -12.0986 -11.6102 -11.5577 -11.4437 -11.2960 -10.9882 -10.6709 -9.8404 -9.7057 -9.0149 -8.8282 0.1980 0.8433 2.3519 2.7729 2.9936 3.3013 3.4367 3.8086 4.0305 4.0539 4.1703 4.3168 4.6469 4.7472 4.9108 4.9712 5.0326 5.2494 5.3505 5.4217 5.5230 5.7356 5.7603 6.0229 6.0726 6.2243 6.2488 6.3258 6.5562 6.6145 6.7304 6.8613 7.0544 7.0947 7.1903 7.3776 7.6183 7.7091 7.9098 8.0743 8.2123 8.3024 8.5052 8.6097 8.7206 8.8440 8.9652 9.0903 9.2691 9.4628 9.5463 9.7555 9.8162 10.0207 10.1103 10.2024 10.2729 10.4603 10.6024 10.7133 10.9453 11.1330 11.2143 11.3900 11.4084 11.5216 11.8041 11.9352 12.0331 12.1914 12.2353 12.3582 12.5166 12.6636 12.7922 12.9253 13.1284 13.2218 13.2924 13.3900 13.6075 13.6773 13.8194 13.8477 13.8915 13.9624 14.0518 14.1333 14.2615 14.3304 14.3948 14.5246 14.6246 14.6561 14.7783 14.8963 15.0490 15.1373 15.2193 15.3587 15.5269 15.6565 15.7501 15.8181 16.0312 16.0567 16.3177 16.3568 16.4493 16.6642 16.9397 17.1233 17.2479 17.4701 17.5742 17.8987 18.0202 18.0966 18.1893 18.2891 18.3856 18.4051 18.7436 18.9183 19.1956 19.3186 19.6433 19.8564 20.0359 20.2506 20.4376 20.6326 20.8155 20.9888 21.0971 21.2289 21.3204 21.5160 21.6656 21.7882 21.8910 22.2038 22.3560 22.6272 22.7924 22.9940 23.1046 23.2146 23.4406 23.5654 23.8082 23.9716 24.0672 24.3414 24.3957 24.6794 24.9273 24.9866 25.1596 25.2349 25.3338 25.4015 25.7494 25.8851 26.0117 26.1391 26.5516 26.6566 26.7175 26.7961 26.9427 27.1451 27.2631 27.3505 27.6298 27.9412 28.0148 28.2438 28.4129 28.4931 28.5592 28.7048 29.0104 29.1214 29.1549 29.2470 29.4416 29.7421 29.8444 29.9453 30.1713 30.2214 30.3357 30.6097 30.6657 30.8538 31.0025 31.3103 31.3622 31.5206 31.6961 31.7936 31.9733 32.0813 32.2697 32.5936 32.8360 33.0668 33.1217 33.3602 33.7200 33.7833 34.1681 34.2568 34.3304 34.5200 34.5402 34.8464 35.0270 35.2329 35.3680 35.4772 35.7597 35.9580 36.0018 36.1029 36.4569 36.5940 36.7206 36.8530 37.0252 37.3926 37.4653 37.6235 37.8716 37.9377 38.2279 38.3837 38.6108 38.7965 38.8445 38.9962 39.2468 39.5343 39.8836 39.9734 40.1744 40.2692 40.3640 40.5645 40.6588 40.8227 40.9917 41.1353 41.3650 41.4446 41.6414 41.9050 41.9237 42.0226 42.0888 42.2604 42.5054 42.6836 42.8171 42.9804 43.0091 43.0991 43.3841 43.6688 43.8761 43.9248 43.9679 44.2881 44.3332 44.5529 44.7159 44.9200 45.0229 45.1996 45.4479 45.4980 45.6483 45.8035 46.1497 46.3671 46.3999 46.5396 46.6860 46.8298 47.0596 47.2384 47.6413 47.8510 47.9128 48.0425 48.3193 48.3999 48.8353 49.0921 49.2225 49.4373 49.7665 49.8555 50.3856 50.7471 50.9116 50.9957 51.1796 51.5038 51.8070 51.9180 52.3865 52.8294 53.0491 53.4883 53.7795 53.8874 54.4276 54.5218 54.7933 54.9685 55.1060 55.7718 56.0038 56.1917 56.6436 57.0058 57.2497 57.4370 57.6052 57.8371 57.9266 58.3601 58.3675 58.9731 59.1100 59.5988 60.0335 60.2157 60.3321 60.4958 60.5854 60.8424 61.0056 61.2043 61.6606 61.8907 62.4044 62.7004 63.0490 63.3424 64.0063 64.1355 64.2964 64.3399 64.6532 64.7993 65.0922 65.4408 65.7964 66.2007 67.3237 67.4688 67.6395 68.1283 68.3653 68.4199 68.7855 69.2265 69.3747 69.8854 70.1182 70.3732 70.5698 70.6863 70.8746 71.0887 71.3678 71.6741 71.8331 71.9242 72.1793 72.4333 72.6810 72.9102 73.2624 73.9785 74.4205 74.4610 74.8545 75.0362 75.3330 75.5841 76.0435 76.3142 76.4403 76.7086 76.9441 77.2926 77.4907 77.6338 77.8318 77.8831 78.0447 78.1504 78.2377 78.4267 78.6831 78.8236 78.9887 79.0885 79.2179 79.2851 79.4769 79.7333 79.8009 79.8686 80.2403 80.2802 80.4258 80.5543 80.6410 80.8428 80.9625 81.2203 81.3529 81.5610 81.7251 81.8897 82.1192 82.2892 82.5412 82.7638 82.8135 82.9786 83.0753 83.1157 83.3625 83.5296 83.5917 83.9578 84.1069 84.2639 84.3549 84.4546 84.6815 84.8054 84.8777 85.3128 85.4219 85.4664 85.8468 85.9948 86.1137 86.3445 86.4427 86.6939 86.8550 86.9868 87.0721 87.1471 87.3950 87.4626 87.6665 87.7101 87.8948 87.9554 88.2357 88.4308 88.6119 88.7328 88.9897 89.0415 89.2938 89.4830 89.5888 89.7675 89.8290 90.0327 90.1529 90.3939 90.6968 90.7853 90.8677 91.1043 91.3035 91.5245 91.7442 92.1177 92.2236 92.3115 92.5283 92.5941 92.8233 92.8809 93.2222 93.4111 93.5053 93.5350 93.8255 93.9585 94.2285 94.4140 94.5106 94.7693 94.8909 95.0343 95.1576 95.4127 95.5482 95.6918 95.7751 96.0085 96.2330 96.3856 96.5930 96.6837 96.8179 97.0053 97.2919 97.4223 97.5055 97.7872 98.0192 98.0524 98.1458 98.3269 98.4622 98.6108 98.7361 98.9989 99.1645 99.2341 99.3805 99.5156 99.6270 99.7930 99.8982 100.3000 100.3928 100.5330 100.8095 100.9949 101.2389 101.5817 101.6786 101.9633 102.0194 102.2608 102.5491 102.7802 102.9049 103.0854 103.1918 103.3146 103.6009 103.9019 103.9426 104.2598 104.5136 104.6479 104.9127 104.9934 105.0413 105.2044 105.5620 105.9307 106.0155 106.2287 106.3487 106.4064 106.7048 106.8866 106.9799 107.5677 107.6476 107.8933 108.0515 108.2707 108.5236 108.6356 108.9254 109.1222 109.4116 109.6371 109.8460 110.0094 110.1947 110.3140 110.4505 110.5874 110.8848 111.0764 111.2172 111.2431 111.4428 111.5063 111.6401 111.8323 111.9519 112.1121 112.2644 112.3419 112.7939 112.8351 113.1333 113.2238 113.4751 113.6249 113.7588 113.9252 114.3080 114.4637 114.7153 114.8938 115.0128 115.0651 115.3342 115.5341 115.5604 115.7109 115.9494 116.3360 116.4622 116.6126 116.7548 116.9892 117.2317 117.2838 117.7136 117.8044 117.9752 118.0748 118.3047 118.4870 118.6072 118.6625 119.0326 119.0700 119.1192 119.5133 119.7035 119.9915 120.0742 120.2378 120.6974 120.9900 121.2113 121.4635 121.6677 121.8061 121.9320 122.4421 122.5276 122.8813 123.2673 123.3676 123.5921 123.7499 123.9905 124.6770 124.7164 125.1384 125.4128 125.5842 125.8784 126.0281 126.2245 126.9327 127.1120 127.3390 127.4573 127.9076 128.2651 128.4962 128.9380 128.9624 129.1192 129.5303 129.7438 129.8254 130.0737 130.3440 130.7064 130.9564 131.0000 131.6151 132.0795 132.3464 132.5389 132.7475 133.0064 133.2703 133.3933 133.4636 133.6734 134.0708 134.1573 134.4353 134.7905 135.2071 135.7490 136.0438 136.2471 136.5659 136.7363 136.9319 137.0838 137.3847 137.8358 138.0814 138.2341 138.4527 138.5784 139.1981 139.8178 139.9045 140.5570 140.7832 140.9185 141.1260 141.4132 141.5130 141.9268 142.2721 142.7459 142.8349 143.1956 143.5210 143.7795 144.0694 144.2441 144.5943 144.7348 144.9212 145.0384 145.3428 145.5552 145.7280 145.8944 146.0173 146.0885 146.3163 146.7525 147.1401 147.3770 147.7711 148.2402 148.3719 148.5485 148.6227 148.7123 148.8047 149.3257 149.4885 149.6856 149.7380 149.9071 149.9551 150.1278 150.7489 151.0653 151.3255 151.3978 152.2868 152.5375 152.7376 152.8788 153.0523 153.2115 153.4890 153.9265 154.1940 154.4722 154.7320 154.9881 155.3920 155.6403 155.8176 156.2364 156.6072 156.9149 157.5457 157.9118 158.0612 158.2094 158.4183 158.8402 159.3252 159.9145 160.1877 160.5903 160.7834 161.0428 161.1351 161.3335 161.5121 162.2197 162.8741 163.7225 164.1342 164.8644 166.6573 168.6939 169.6687 170.7706 171.7617 172.9269 173.9312 174.1737 175.1556 178.0212 178.2941 179.2671 181.0102 181.6867 182.2663 182.7838 185.1526 186.3560 188.3677 189.9321 190.1129 191.3990 192.6165 193.5562 196.1982 196.9188 198.6298 199.7918 203.5953 205.4964 618.4544 626.0228 631.1345 633.9559 635.2342 636.5513 637.0141 639.3647 642.1223 645.1985 646.1596 646.7503 647.0796 649.1756 650.5194 659.2711 892.5002 901.9827 1198.0801 1202.9316 1205.8691 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 N N 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 -0.352349 -0.258123 -0.395247 -0.360200 -0.149748 0.388373 0.020189 0.126739 -0.322952 -0.280170 -0.299185 0.280063 -0.077747 -0.041159 -0.128210 -0.114808 -0.002335 -0.122939 0.388651 -0.215193 -0.128264 0.041761 0.102243 0.099042 0.098069 0.103891 0.079951 0.078273 0.086702 0.094090 0.088411 0.190880 0.124989 0.106161 0.115251 0.084862 0.095433 0.104502 0.113293 0.115961 0.120848 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 N N 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 8.3523 8.2581 8.3952 7.3602 7.1497 5.6116 5.9798 5.8733 6.3230 6.2802 6.2992 5.7199 6.0777 6.0412 6.1282 6.1148 6.0023 6.1229 5.6113 6.2152 6.1283 0.9582 0.8978 0.9010 0.9019 0.8961 0.9200 0.9217 0.9133 0.9059 0.9116 0.8091 0.8750 0.8938 0.8847 0.9151 0.9046 0.8955 0.8867 0.8840 0.8792 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 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 -0.3523 -0.2581 -0.3952 -0.3602 -0.1497 0.3884 0.0202 0.1267 -0.3230 -0.2802 -0.2992 0.2801 -0.0777 -0.0412 -0.1282 -0.1148 -0.0023 -0.1229 0.3887 -0.2152 -0.1283 0.0418 0.1022 0.0990 0.0981 0.1039 0.0800 0.0783 0.0867 0.0941 0.0884 0.1909 0.1250 0.1062 0.1153 0.0849 0.0954 0.1045 0.1133 0.1160 0.1208 2.1667 2.1412 2.0895 2.9943 3.2265 3.6170 3.8936 4.3205 3.9801 3.9417 3.9387 3.9807 3.8223 3.8145 4.0142 3.9840 3.8483 3.9815 4.1731 3.9163 3.8795 1.0284 1.0058 1.0046 1.0075 1.0153 1.0066 1.0045 1.0064 1.0121 1.0065 1.0493 1.0505 1.0338 1.0084 1.0072 0.9996 0.9929 0.9956 0.9964 0.9941 2.1667 2.1412 2.0895 2.9943 3.2265 3.6170 3.8936 4.3205 3.9801 3.9417 3.9387 3.9807 3.8223 3.8145 4.0142 3.9840 3.8483 3.9815 4.1731 3.9163 3.8795 1.0284 1.0058 1.0046 1.0075 1.0153 1.0066 1.0045 1.0064 1.0121 1.0065 1.0493 1.0505 1.0338 1.0084 1.0072 0.9996 0.9929 0.9956 0.9964 0.9941 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 2.1082 -0.1006 1.2507 0.8922 1.8963 0.8976 1.8629 1.1609 1.1283 0.9161 0.9369 0.8649 0.9099 0.9463 0.9263 1.0043 0.9921 0.9955 0.9778 0.9777 0.9979 0.9953 0.9932 0.9922 0.9887 0.9197 1.3533 1.4525 1.4645 0.9361 1.4838 0.9502 1.4313 0.9427 1.3998 0.9446 0.9674 0.9950 0.9933 0.9785 0.9819 0.9789 0.9817 0 7 1 13 1 18 1 20 2 18 3 5 3 11 4 7 4 11 4 31 5 6 5 7 5 8 6 9 6 10 6 21 8 22 8 23 8 24 9 25 9 26 9 27 10 28 10 29 10 30 11 12 12 13 12 14 13 15 13 18 14 17 14 32 15 16 15 33 16 17 16 19 17 34 19 35 19 36 19 37 20 38 20 39 20 40 -0.019500516 -957.078077830804 -6.82236 9.04483 2.22248 -3.99015 3.73286 -0.25729 -8.74504 8.05175 -0.69330 2.34228 5.95359