Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 S P O O O O N N 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 1 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 311.1888609999998 AuxInfo=1/0/N:12,20,21,11,10,14,19,18,16,17,9,15,13,7,8,5,6,4,3,2,1/E:(16,17)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1,20.4,21.1/rA:42nS1P4OOO1O1NNCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s2;s5s6;s7;s9;s9;s10;s3;s4;s8s13;s13;s16;s15;s17s18;s14;s17;s9;s10;s10;s7;s11;s11;s11;s12;s12;s12;s14;s14;s16;s18;s19;s20;s20;s20;s21;s21;s21;/rC:.6401,2.1825,1.6881;.7759,1.2995,-.0159;-.6482,.9308,-.7549;1.412,2.1773,-1.1905;.0306,-.9874,-2.5849;-1.8194,-1.744,-3.3428;1.5401,-.1499,-.0077;-1.1335,-1.2918,-2.4611;2.6243,-.5059,.9014;2.4695,-1.9596,1.3395;3.9863,-.229,.278;1.1597,-2.238,2.0615;-1.4582,-.0634,-.3185;1.3337,3.6071,-1.2184;-1.7531,-1.1406,-1.1542;-2.0801,.013,.9186;-2.9639,-.9705,1.3444;-2.6651,-2.1072,-.7582;-3.2478,-2.0334,.491;-.0525,4.117,-1.5419;-3.6221,-.8574,2.6857;2.5054,.1279,1.7836;3.3113,-2.2051,1.9925;2.5683,-2.6152,.467;1.4989,-.6751,-.8732;4.7902,-.4653,.976;4.0806,.8205,-.0003;4.14,-.8292,-.6212;1.1174,-3.2697,2.4106;1.0455,-1.5874,2.9298;.2994,-2.0692,1.4143;2.0462,3.9093,-1.9853;1.6753,4.0073,-.2608;-1.8623,.8628,1.5528;-2.9017,-2.9254,-1.4234;-3.9385,-2.8065,.8011;-.4286,3.6933,-2.4721;-.0203,5.2015,-1.6525;-.7589,3.8895,-.744;-3.9988,-1.8187,3.0312;-4.4688,-.1698,2.6417;-2.9323,-.4744,3.4367; 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 1264 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 967 ENuc 2218.2399586077 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 5.513e-06 Time for diagonalization 0.412 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.217 sec Total time needed 0.633 sec 16 15 8 8 8 8 7 7 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 1 311.1888609999998 AuxInfo=1/0/N:12,20,21,11,10,14,19,18,16,17,9,15,13,7,8,5,6,4,3,2,1/E:(16,17)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1,20.4,21.1/rA:42nS1P4OOO1O1NNCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s2;s5s6;s7;s9;s9;s10;s3;s4;s8s13;s13;s16;s15;s17s18;s14;s17;s9;s10;s10;s7;s11;s11;s11;s12;s12;s12;s14;s14;s16;s18;s19;s20;s20;s20;s21;s21;s21;/rC:.6401,2.1825,1.6881;.7759,1.2995,-.0159;-.6482,.9308,-.7549;1.412,2.1773,-1.1905;.0306,-.9874,-2.5849;-1.8194,-1.744,-3.3428;1.5401,-.1499,-.0077;-1.1335,-1.2918,-2.4611;2.6243,-.5059,.9014;2.4695,-1.9596,1.3395;3.9863,-.229,.278;1.1597,-2.238,2.0615;-1.4582,-.0634,-.3185;1.3337,3.6071,-1.2184;-1.7531,-1.1406,-1.1542;-2.0801,.013,.9186;-2.9639,-.9705,1.3444;-2.6651,-2.1072,-.7582;-3.2478,-2.0334,.491;-.0525,4.117,-1.5419;-3.6221,-.8574,2.6857;2.5054,.1279,1.7836;3.3113,-2.2051,1.9925;2.5683,-2.6152,.467;1.4989,-.6751,-.8732;4.7902,-.4653,.976;4.0806,.8205,-.0003;4.14,-.8292,-.6212;1.1174,-3.2697,2.4106;1.0455,-1.5874,2.9298;.2994,-2.0692,1.4143;2.0462,3.9093,-1.9853;1.6753,4.0073,-.2608;-1.8623,.8628,1.5528;-2.9017,-2.9254,-1.4234;-3.9385,-2.8065,.8011;-.4286,3.6933,-2.4721;-.0203,5.2015,-1.6525;-.7589,3.8895,-.744;-3.9988,-1.8187,3.0312;-4.4688,-.1698,2.6417;-2.9323,-.4744,3.4367; 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 4 311.1888609999998 AuxInfo=1/0/N:12,20,21,11,10,14,19,18,16,17,9,15,13,7,8,5,6,4,3,2,1/E:(16,17)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1,20.4,21.1/rA:42nS1P4OOO1O1NNCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s2;s5s6;s7;s9;s9;s10;s3;s4;s8s13;s13;s16;s15;s17s18;s14;s17;s9;s10;s10;s7;s11;s11;s11;s12;s12;s12;s14;s14;s16;s18;s19;s20;s20;s20;s21;s21;s21;/rC:.6401,2.1825,1.6881;.7759,1.2995,-.0159;-.6482,.9308,-.7549;1.412,2.1773,-1.1905;.0306,-.9874,-2.5849;-1.8194,-1.744,-3.3428;1.5401,-.1499,-.0077;-1.1335,-1.2918,-2.4611;2.6243,-.5059,.9014;2.4695,-1.9596,1.3395;3.9863,-.229,.278;1.1597,-2.238,2.0615;-1.4582,-.0634,-.3185;1.3337,3.6071,-1.2184;-1.7531,-1.1406,-1.1542;-2.0801,.013,.9186;-2.9639,-.9705,1.3444;-2.6651,-2.1072,-.7582;-3.2478,-2.0334,.491;-.0525,4.117,-1.5419;-3.6221,-.8574,2.6857;2.5054,.1279,1.7836;3.3113,-2.2051,1.9925;2.5683,-2.6152,.467;1.4989,-.6751,-.8732;4.7902,-.4653,.976;4.0806,.8205,-.0003;4.14,-.8292,-.6212;1.1174,-3.2697,2.4106;1.0455,-1.5874,2.9298;.2994,-2.0692,1.4143;2.0462,3.9093,-1.9853;1.6753,4.0073,-.2608;-1.8623,.8628,1.5528;-2.9017,-2.9254,-1.4234;-3.9385,-2.8065,.8011;-.4286,3.6933,-2.4721;-.0203,5.2015,-1.6525;-.7589,3.8895,-.744;-3.9988,-1.8187,3.0312;-4.4688,-.1698,2.6417;-2.9323,-.4744,3.4367; -1658.10617473 2218.23995861 -3876.34613334 -6686.19787254 2809.85173920 -3310.88550750 1652.77933277 2.00322296 88.000058815191 88.000058815191 176.000117630382 -123.708963888008 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2419.1416 -2103.0652 -524.7426 -524.4119 -524.3947 -524.2226 -399.3404 -392.7758 -282.4269 -281.5554 -281.2764 -280.7907 -280.7726 -280.6615 -280.2599 -280.1715 -279.9481 -279.6145 -279.4165 -279.3729 -279.2244 -217.7299 -184.3115 -162.0404 -161.8828 -161.8751 -134.0656 -134.0337 -133.9965 -37.4105 -33.1547 -32.4272 -31.8203 -28.4260 -27.6819 -25.8102 -24.9019 -24.2157 -23.9334 -23.5891 -23.1292 -22.8024 -21.3894 -21.0132 -20.5359 -20.3718 -19.5918 -19.1331 -18.7881 -18.1754 -18.0839 -17.7091 -17.2876 -17.0511 -16.4737 -15.9401 -15.8826 -15.7910 -15.5244 -15.1987 -14.8600 -14.7111 -14.6754 -14.3722 -14.2724 -14.0690 -13.7613 -13.5236 -13.4139 -13.1587 -12.9367 -12.8915 -12.8003 -12.5925 -12.1287 -12.0758 -11.8375 -11.6446 -11.5477 -11.4087 -11.3106 -11.2580 -11.0596 -10.0564 -9.7885 -9.5432 -9.1377 -8.9971 -0.3127 1.1187 1.7685 2.8446 3.1116 3.1886 3.5077 3.6739 3.7531 3.8556 4.0269 4.1170 4.2934 4.4264 4.6102 4.7735 4.8090 4.9287 5.1025 5.2241 5.2894 5.3644 5.5446 5.5686 5.6998 5.8830 5.9450 5.9995 6.1476 6.2731 6.4248 6.5256 6.5739 6.6671 6.8849 7.0046 7.2137 7.2832 7.3569 7.5947 7.6549 8.0519 8.1785 8.3160 8.5114 8.5333 8.6827 8.7415 8.7840 8.9403 9.0206 9.1368 9.2232 9.3887 9.6402 9.7057 9.8192 9.9951 10.2575 10.3358 10.4813 10.6564 10.9675 10.9933 11.2227 11.4992 11.6150 11.7980 11.8107 11.8972 11.9735 12.1282 12.1667 12.2614 12.4512 12.4979 12.6224 12.8553 13.0082 13.1164 13.1929 13.2977 13.3977 13.4422 13.4894 13.6453 13.7348 13.8492 13.9432 14.0941 14.1877 14.2772 14.3790 14.5019 14.6030 14.6499 14.8168 14.8416 14.9606 15.0243 15.0474 15.1391 15.1901 15.3216 15.4013 15.5998 15.6764 15.8046 15.8496 15.9833 16.1009 16.3076 16.4053 16.5412 16.6108 16.8183 16.9382 17.0871 17.2698 17.4345 17.5894 17.7380 17.8759 18.0306 18.1874 18.3947 18.8232 18.9720 19.1113 19.2592 19.3311 19.6501 19.6889 19.7680 19.9592 20.0186 20.2191 20.3932 20.6195 20.6819 20.8459 20.9576 21.2615 21.5029 21.6201 21.7600 21.8673 22.0781 22.1749 22.5833 22.6372 22.8176 22.9585 23.0219 23.1964 23.4964 23.7686 23.9257 24.0319 24.2836 24.3022 24.3834 24.5539 24.7972 24.9185 25.0832 25.2291 25.5411 25.6960 25.7922 25.9880 26.1889 26.3159 26.4562 26.6039 26.9434 27.1170 27.1573 27.3728 27.3888 27.6029 27.8053 28.1004 28.1286 28.2633 28.4335 28.5425 28.7479 28.8175 29.0688 29.3370 29.4935 29.6609 29.8495 29.9641 29.9820 30.2559 30.3479 30.6202 30.8869 30.9925 31.0044 31.1258 31.3178 31.5160 31.6406 31.9440 32.1205 32.2293 32.4118 32.5179 32.8079 32.9057 33.0517 33.1699 33.2814 33.4275 33.5254 33.8350 34.0708 34.2389 34.3895 34.5749 34.6705 34.8839 34.9367 35.2489 35.6124 35.6974 35.8029 36.0046 36.0982 36.4176 36.5232 36.6989 36.8542 37.1028 37.2946 37.4837 37.6158 37.7027 37.8146 37.8608 38.1016 38.3566 38.5248 38.7632 39.0596 39.3143 39.3836 39.5015 39.6451 39.9121 40.0676 40.1300 40.3124 40.5108 40.7205 40.9085 40.9400 41.0744 41.1504 41.3694 41.4213 41.5607 41.6905 41.9669 42.0481 42.2314 42.2540 42.2943 42.4807 42.6004 42.8740 42.9317 43.1059 43.2426 43.2963 43.4603 43.6919 43.8321 43.9229 44.0378 44.1838 44.2973 44.5863 44.6721 44.8317 45.1983 45.3180 45.3915 45.5271 45.6315 45.9343 46.0187 46.1363 46.2269 46.4000 46.5273 46.5928 46.6902 46.7706 46.8766 47.1611 47.3326 47.4134 47.4180 47.5941 48.0951 48.2476 48.7357 48.8710 48.9314 49.1531 49.3566 49.6689 49.9017 49.9390 50.2837 50.4698 50.6639 50.9603 51.1803 51.2652 51.5865 51.9293 52.2319 52.4861 52.5592 53.0207 53.4552 53.5724 54.0733 54.2150 54.8364 55.0695 55.4603 55.7088 56.0035 56.1190 56.3091 56.4098 56.7278 57.0430 57.2813 57.3487 57.3833 57.6032 57.7506 58.0851 58.3735 58.5856 58.8085 58.8743 59.2585 59.5784 59.7476 59.9917 60.3443 60.4129 60.6461 60.8893 61.3275 61.6816 61.8690 62.1388 62.3490 62.8130 62.9262 63.0723 63.3561 63.8976 64.0450 64.2949 64.3935 64.8443 65.0249 65.1979 65.7374 65.9155 66.2872 66.4647 66.8469 66.9845 67.3443 68.4331 68.5416 68.8898 69.1349 69.2398 69.7475 69.9171 70.2246 70.5082 70.6532 70.8598 71.0815 71.1190 71.2172 71.4896 71.8103 71.9635 72.2943 72.6961 72.9069 73.2044 73.2948 73.6099 73.8237 73.9504 74.1097 74.4395 74.5216 74.6793 74.8727 75.2256 75.6992 75.8656 76.2450 76.6352 76.8950 77.0258 77.0809 77.2721 77.4645 77.8820 78.0476 78.2169 78.2913 78.4111 78.4955 78.7523 78.9777 79.1167 79.2580 79.6374 79.9569 79.9796 80.1808 80.2208 80.5834 80.7375 80.9567 81.0677 81.1117 81.4206 81.5422 81.5844 81.7501 82.0781 82.1818 82.4169 82.5650 82.6032 82.8275 82.8827 83.0884 83.2448 83.3579 83.4851 83.6646 83.8762 84.0301 84.1313 84.6129 84.6417 84.9696 85.1696 85.4703 85.6087 85.8653 85.9518 86.1278 86.2765 86.3720 86.4327 86.6830 86.8160 86.9444 87.1711 87.3982 87.5608 87.7161 87.9107 87.9370 88.2252 88.3559 88.5597 88.7200 88.7890 88.9747 89.0765 89.2505 89.4134 89.5739 89.7012 89.7648 90.0710 90.1740 90.4103 90.6667 90.8224 90.9072 91.3007 91.4330 91.5407 91.7777 91.8169 92.0933 92.4111 92.6264 92.8616 92.9945 93.1232 93.3303 93.4414 93.5357 94.0019 94.2345 94.3719 94.5207 94.5871 94.7529 94.8555 95.3354 95.6283 95.8095 96.0390 96.5058 96.8429 96.9945 97.0796 97.1693 97.4767 97.5744 97.7147 97.9443 98.1265 98.1365 98.4264 98.6534 98.7668 98.9551 99.0870 99.1520 99.3415 99.4863 99.6088 99.8222 100.0307 100.1799 100.4841 100.5268 100.8418 101.0757 101.2980 101.6780 101.9378 102.0595 102.2806 102.6355 102.6972 102.9130 103.1627 103.3406 103.3939 103.9276 104.0757 104.4374 104.6308 104.7830 104.9991 105.2069 105.4908 105.6803 105.9104 106.2279 106.4122 106.5438 106.8353 106.9147 107.3467 107.4621 107.6668 107.9079 107.9417 108.3935 108.5318 108.7078 108.8859 108.9772 109.0918 109.5547 109.7750 109.8382 109.9815 110.1365 110.2890 110.6574 110.7351 110.9037 111.1122 111.2237 111.4720 111.5875 111.6411 111.7752 111.9249 112.2017 112.3610 112.5044 112.7964 112.9041 113.1581 113.3440 113.5264 113.7546 113.8575 114.0434 114.1686 114.1925 114.3786 114.7300 114.9565 115.0735 115.1966 115.3170 115.4249 115.6641 115.7595 116.0174 116.0655 116.1694 116.2116 116.7345 116.9242 117.0778 117.3142 117.5352 117.6762 117.9028 118.1921 118.3938 118.6669 118.7227 119.1046 119.2907 119.3645 119.5512 119.6626 119.7665 120.0378 120.7345 120.9203 121.0995 121.1796 121.5110 121.6902 121.8285 121.9788 122.3944 122.7657 122.9371 123.2064 123.4471 124.1585 124.2406 124.5585 124.7845 125.0571 125.3392 125.8526 126.1826 126.4350 126.8031 127.1658 127.3406 127.6801 127.8662 128.3206 128.4345 128.5397 128.8614 129.1862 129.3291 129.7518 129.9943 130.1962 130.7081 131.1313 131.2489 131.6107 131.8673 131.9925 132.2168 132.3702 132.5662 132.7021 132.7936 133.2548 133.2850 133.6100 133.6941 133.7969 134.0026 134.3385 134.5532 135.0125 135.2312 135.4139 135.8024 135.9920 136.2954 136.4983 136.7446 136.9647 137.5549 137.8352 138.1631 138.4556 138.5617 138.9707 139.5317 140.3439 140.7439 140.9140 141.2012 141.3562 141.4571 142.1895 142.3851 142.6112 142.8056 142.8396 142.8673 143.1512 143.4968 143.7046 143.7628 144.2301 144.3192 144.6923 144.7526 145.4367 145.6646 145.6961 146.2128 146.3710 146.4707 146.7069 146.9057 147.2450 147.5680 148.0979 148.2209 148.2461 148.4112 148.5098 148.7961 148.9169 149.0859 149.1973 149.2261 149.3134 149.7489 149.8419 150.0548 150.2186 150.5096 150.8667 151.1898 151.6351 152.0841 152.3118 152.5385 152.5820 152.6410 152.8965 153.3557 153.6669 153.7253 153.9469 154.3656 154.9738 155.2059 155.6863 156.0501 156.0941 156.3153 156.4693 156.6727 156.7260 156.9032 157.2139 157.5609 158.0059 158.0242 158.3621 159.1623 159.8366 160.3783 160.9900 161.0569 161.1388 162.0787 162.2925 162.8578 163.1689 163.9290 166.0458 166.1872 167.7137 167.9144 169.5017 171.2843 172.1955 173.7228 173.9887 175.2751 175.8867 177.0810 178.0756 178.4794 179.0189 179.3147 180.7855 182.0209 183.3019 183.9230 185.0911 185.8116 187.3705 187.7488 187.9673 188.5457 189.9773 190.6588 190.9266 191.1256 192.1355 192.4246 192.6367 195.4055 197.0388 198.4156 198.7009 201.1592 201.6620 202.3850 203.3874 204.8020 206.0107 216.6132 226.5783 230.6292 247.9529 249.1121 260.3376 447.6020 525.2557 619.4067 630.3824 632.6354 633.6638 635.0820 636.5774 636.7002 640.7279 645.6126 646.6879 646.9125 647.2251 655.7073 891.1759 898.2278 1201.0846 1202.8622 1205.7183 1209.3261 -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 S P O O O O N N 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 -0.415681 0.667813 -0.342061 -0.326996 -0.351272 -0.320992 -0.251684 0.508329 0.043430 -0.098738 -0.244994 -0.223663 0.139284 0.016903 0.016143 -0.084603 -0.024406 -0.111039 -0.100626 -0.229492 -0.202618 0.070907 0.061661 0.058663 0.163939 0.079830 0.090388 0.078118 0.089538 0.077947 0.053518 0.096764 0.089201 0.127146 0.135776 0.115939 0.089986 0.083787 0.082050 0.084202 0.106910 0.100693 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 S P O O O O N N 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 16.4157 14.3322 8.3421 8.3270 8.3513 8.3210 7.2517 6.4917 5.9566 6.0987 6.2450 6.2237 5.8607 5.9831 5.9839 6.0846 6.0244 6.1110 6.1006 6.2295 6.2026 0.9291 0.9383 0.9413 0.8361 0.9202 0.9096 0.9219 0.9105 0.9221 0.9465 0.9032 0.9108 0.8729 0.8642 0.8841 0.9100 0.9162 0.9180 0.9158 0.8931 0.8993 16.0000 15.0000 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 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 -0.4157 0.6678 -0.3421 -0.3270 -0.3513 -0.3210 -0.2517 0.5083 0.0434 -0.0987 -0.2450 -0.2237 0.1393 0.0169 0.0161 -0.0846 -0.0244 -0.1110 -0.1006 -0.2295 -0.2026 0.0709 0.0617 0.0587 0.1639 0.0798 0.0904 0.0781 0.0895 0.0779 0.0535 0.0968 0.0892 0.1271 0.1358 0.1159 0.0900 0.0838 0.0820 0.0842 0.1069 0.1007 2.0181 5.4464 2.1182 2.1213 1.8763 1.9243 3.1180 4.1185 3.8967 3.8688 3.9620 3.9382 4.0761 3.8887 3.8432 3.9053 3.8439 4.0571 3.9501 3.8878 3.9061 1.0364 1.0142 1.0137 1.0415 1.0099 1.0136 1.0077 1.0084 1.0084 1.0196 0.9907 1.0151 1.0323 1.0204 1.0073 1.0077 1.0113 1.0226 1.0063 0.9941 1.0015 2.0181 5.4464 2.1182 2.1213 1.8763 1.9243 3.1180 4.1185 3.8967 3.8688 3.9620 3.9382 4.0761 3.8887 3.8432 3.9053 3.8439 4.0571 3.9501 3.8878 3.9061 1.0364 1.0142 1.0137 1.0415 1.0099 1.0136 1.0077 1.0084 1.0084 1.0196 0.9907 1.0151 1.0323 1.0204 1.0073 1.0077 1.0113 1.0226 1.0063 0.9941 1.0015 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.8448 1.0079 1.1859 1.2131 0.9609 0.8932 0.2044 1.5394 1.5958 0.8817 0.9501 0.9406 0.9520 0.9825 1.0027 0.9488 1.0042 0.9915 0.9983 0.9891 0.9810 1.0013 0.9916 0.9898 1.3599 1.4593 0.9598 0.9810 0.9949 1.3928 1.4046 0.9427 1.3753 0.9483 1.5031 0.9435 0.9764 0.9862 0.9846 0.9795 0.9951 0.9730 0.9934 0 1 1 2 1 3 1 6 2 12 3 13 4 5 4 7 5 7 6 8 6 24 7 14 8 9 8 10 8 21 9 11 9 22 9 23 10 25 10 26 10 27 11 28 11 29 11 30 12 14 12 15 13 19 13 31 13 32 14 17 15 16 15 33 16 18 16 20 17 18 17 34 18 35 19 36 19 37 19 38 20 39 20 40 20 41 -0.023280925 -1658.129455656608 8.47019 -8.78430 -0.31411 -3.16917 2.78017 -0.38900 14.28290 -13.38006 0.90284 1.03204 2.62323