Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 S O O O O N N N N 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 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 352.30419999999975 AuxInfo=1/0/N:23,24,21,22,15,16,13,14,11,12,17,18,19,20,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,23.1,24.1/rA:42nS1S1OOO1O1NNNNC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s9;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:-.6592,-.754,-2.582;.6607,-.7536,2.5829;1.8718,2.7716,-.6876;-1.8727,2.771,.6899;2.693,.8244,.0815;-2.6917,.8236,-.0814;1.1827,-1.2761,-.7365;-1.1801,-1.2766,.7366;1.0674,.8974,-1.5301;-1.0666,.8969,1.5308;.5805,-2.5072,-.3909;-.577,-2.5074,.3919;1.1594,-3.7049,-.7649;-1.1545,-3.7053,.7675;.5825,-4.9062,-.3767;-.5761,-4.9064,.381;.5949,-.4045,-1.564;-.5934,-.4047,1.5647;1.9549,1.4485,-.6372;-1.9544,1.4479,.6381;2.602,3.5062,.3042;-2.6036,3.506,-.3011;1.9147,3.465,1.6528;-1.9161,3.4672,-1.6496;2.0548,-3.6914,-1.3714;-2.0499,-3.6921,1.374;1.928,-.9364,-.1334;-1.9252,-.9373,.1329;1.037,-5.841,-.6755;-1.0293,-5.8413,.6811;.5578,1.5204,-2.1386;-.5578,1.52,2.1399;2.6343,4.5225,-.085;3.6255,3.1349,.3707;-2.637,4.5218,.0894;-3.6267,3.1336,-.3682;2.4393,4.1237,2.3452;.8848,3.8163,1.5773;1.9217,2.4633,2.083;-2.4409,4.1267,-2.3411;-.8864,3.819,-1.5735;-1.9224,2.4662,-2.0813; 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 1378 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 194 Dim 1018 ENuc 2610.8620090995 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 5.483e-06 Time for diagonalization 0.365 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.166 sec Total time needed 0.535 sec 16 16 8 8 8 8 7 7 7 7 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 1 352.30419999999975 AuxInfo=1/0/N:23,24,21,22,15,16,13,14,11,12,17,18,19,20,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,23.1,24.1/rA:42nS1S1OOO1O1NNNNC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s9;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:-.6592,-.754,-2.582;.6607,-.7536,2.5829;1.8718,2.7716,-.6876;-1.8727,2.771,.6899;2.6931,.8244,.0815;-2.6917,.8236,-.0814;1.1827,-1.2761,-.7365;-1.1801,-1.2766,.7366;1.0674,.8974,-1.5301;-1.0666,.8969,1.5308;.5805,-2.5072,-.3909;-.577,-2.5074,.3919;1.1594,-3.7049,-.7649;-1.1545,-3.7053,.7675;.5825,-4.9062,-.3767;-.5761,-4.9064,.381;.5949,-.4045,-1.564;-.5934,-.4047,1.5647;1.9549,1.4485,-.6372;-1.9544,1.4479,.6381;2.602,3.5062,.3042;-2.6036,3.506,-.3011;1.9147,3.465,1.6528;-1.9161,3.4672,-1.6496;2.0548,-3.6914,-1.3714;-2.0499,-3.6921,1.374;1.928,-.9364,-.1334;-1.9252,-.9373,.1329;1.037,-5.8409,-.6755;-1.0293,-5.8413,.6811;.5578,1.5204,-2.1386;-.5578,1.52,2.1399;2.6343,4.5225,-.085;3.6255,3.1349,.3707;-2.637,4.5218,.0894;-3.6267,3.1336,-.3682;2.4393,4.1237,2.3452;.8848,3.8163,1.5773;1.9217,2.4633,2.083;-2.4409,4.1267,-2.3411;-.8864,3.819,-1.5735;-1.9224,2.4662,-2.0813; 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 4 352.30419999999975 AuxInfo=1/0/N:23,24,21,22,15,16,13,14,11,12,17,18,19,20,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,23.1,24.1/rA:42nS1S1OOO1O1NNNNC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s9;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:-.6592,-.754,-2.582;.6607,-.7536,2.5829;1.8718,2.7716,-.6876;-1.8727,2.771,.6899;2.693,.8244,.0815;-2.6917,.8236,-.0814;1.1827,-1.2761,-.7365;-1.1801,-1.2766,.7366;1.0674,.8974,-1.5301;-1.0666,.8969,1.5308;.5805,-2.5072,-.3909;-.577,-2.5074,.3919;1.1594,-3.7049,-.7649;-1.1545,-3.7053,.7675;.5825,-4.9062,-.3767;-.5761,-4.9064,.381;.5949,-.4045,-1.564;-.5934,-.4047,1.5647;1.9549,1.4485,-.6372;-1.9544,1.4479,.6381;2.602,3.5062,.3042;-2.6036,3.506,-.3011;1.9147,3.465,1.6528;-1.9161,3.4672,-1.6496;2.0548,-3.6914,-1.3714;-2.0499,-3.6921,1.374;1.928,-.9364,-.1334;-1.9252,-.9373,.1329;1.037,-5.841,-.6755;-1.0293,-5.8413,.6811;.5578,1.5204,-2.1386;-.5578,1.52,2.1399;2.6343,4.5225,-.085;3.6255,3.1349,.3707;-2.637,4.5218,.0894;-3.6267,3.1336,-.3682;2.4393,4.1237,2.3452;.8848,3.8163,1.5773;1.9217,2.4633,2.083;-2.4409,4.1267,-2.3411;-.8864,3.819,-1.5735;-1.9224,2.4662,-2.0813; -1860.82829527 2610.86200910 -4471.69030437 -7746.31906422 3274.62875985 -3716.03075177 1855.20245650 2.00303247 96.999938755230 96.999938755230 193.999877510461 -138.437977196770 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2418.9567 -2418.9567 -525.2158 -525.2155 -523.4312 -523.4309 -394.2063 -394.2062 -393.6650 -393.6646 -284.5647 -284.5644 -283.3807 -283.3807 -281.7264 -281.7264 -281.1370 -281.1223 -280.0144 -280.0135 -279.9945 -279.9801 -279.8243 -279.8240 -217.5366 -217.5366 -161.8572 -161.8571 -161.7319 -161.7318 -161.6337 -161.6337 -34.4460 -34.4330 -31.8528 -31.8213 -30.8515 -30.5045 -29.1783 -28.5933 -26.6998 -24.9493 -24.9486 -24.0526 -23.9928 -23.5009 -23.1971 -21.7743 -21.7208 -20.8098 -20.3511 -19.7607 -19.7209 -19.5508 -18.7574 -18.4912 -18.4267 -17.9355 -17.9180 -17.5037 -16.9475 -16.9264 -16.5432 -16.3980 -16.0542 -15.9437 -15.6968 -15.6235 -15.1483 -14.7919 -14.7231 -14.6533 -14.1249 -14.0272 -13.5882 -13.4863 -13.4836 -13.4543 -13.2054 -12.9892 -12.9463 -12.7699 -12.5346 -12.5117 -12.3630 -11.5951 -11.5526 -11.1950 -11.1836 -10.7422 -10.7112 -9.6358 -9.5827 -8.7541 -8.5723 -8.4386 -8.2753 0.8577 0.9816 1.5599 1.6128 2.6051 3.1412 3.2396 3.3475 3.5165 3.5797 3.6407 3.9319 4.2607 4.2993 4.4769 4.5480 4.6787 4.8502 4.8524 4.9942 5.0458 5.2005 5.2186 5.3910 5.4018 5.4903 5.7656 5.8499 5.8781 6.0762 6.1435 6.1443 6.6759 6.7518 7.2843 7.3613 7.4326 7.4522 7.4558 7.5693 7.7777 7.7840 7.8296 7.8985 8.1568 8.2525 8.3181 8.3483 8.6038 8.6517 8.8796 8.9078 9.1944 9.2035 9.2906 9.7036 9.7207 9.7975 9.8185 9.9325 10.1409 10.1845 10.3507 10.5050 10.6954 10.8577 10.9773 11.1255 11.2273 11.3282 11.4318 11.5376 11.5521 11.7036 11.8011 11.9114 12.0874 12.1307 12.2815 12.3614 12.4521 12.5603 12.5813 12.6623 12.8123 12.9112 13.0269 13.2223 13.2357 13.2879 13.5815 13.6273 13.8143 13.8597 13.9005 13.9902 14.0170 14.0453 14.2031 14.2399 14.2875 14.3633 14.6578 14.7791 14.8303 15.0310 15.2352 15.3910 15.5866 15.6032 15.8283 15.8386 16.0718 16.1488 16.2122 16.5241 16.5871 16.7084 16.7428 16.8770 16.8776 17.0581 17.2588 17.3589 17.5854 17.7856 17.7942 17.9380 18.1888 18.2133 18.4964 18.5004 18.6777 18.8880 19.0280 19.1163 19.1682 19.4527 19.4872 19.6760 19.6836 19.8541 20.0524 20.0609 20.2571 20.4703 20.5403 20.8737 20.9223 20.9371 21.0402 21.2183 21.3354 21.5538 21.7046 21.7157 22.2764 22.3372 22.4671 22.6579 22.8647 22.9526 23.0758 23.1463 23.3273 23.6262 23.6686 23.7828 23.9993 24.1666 24.2066 24.3857 24.4810 24.5814 24.8392 24.9351 24.9443 25.3132 25.5096 25.7503 25.8008 26.2479 26.2607 26.4712 26.6215 26.6446 26.6537 26.9761 27.1817 27.5299 27.5759 27.8205 27.8968 27.9464 28.0102 28.2689 28.2732 28.5734 28.5862 28.7020 28.9817 29.2822 29.5122 29.6503 29.7223 29.8043 29.8363 30.0288 30.1489 30.3938 30.6545 30.7948 30.9250 31.0234 31.1825 31.2962 31.3619 31.4871 31.8142 32.0118 32.1682 32.2158 32.4840 32.5674 32.8693 33.0613 33.0903 33.5010 33.5129 33.7863 34.0126 34.1821 34.3200 34.3549 34.4455 34.6107 34.6674 35.0581 35.2488 35.2726 35.5199 35.6027 35.8419 36.0788 36.2000 36.4047 36.6929 36.9087 37.0262 37.2404 37.4077 37.4631 37.7067 37.8182 38.0145 38.1301 38.6670 38.8789 38.9957 39.0401 39.1002 39.1056 39.2562 39.5028 39.5855 39.9694 40.1047 40.1868 40.5923 40.7074 40.9335 41.0709 41.1189 41.3508 41.4199 41.4620 41.5533 41.6250 41.7038 42.0180 42.0816 42.1081 42.3811 42.6392 42.6755 43.0303 43.1044 43.2136 43.3046 43.4391 43.5784 43.7704 43.7815 43.8595 44.2351 44.3308 44.3771 44.4638 44.8620 44.8827 45.0283 45.2172 45.4242 45.5521 45.6874 45.9411 45.9737 46.1520 46.1858 46.4197 46.6398 46.8457 46.8647 47.0369 47.1062 47.2030 47.3013 47.6267 47.8920 47.9533 48.1956 48.2179 48.2871 48.7339 48.7975 49.2018 49.3514 49.5634 49.7481 49.7711 50.3081 50.4154 50.6276 50.9244 51.1232 51.2064 51.6011 51.6500 51.8876 51.9286 51.9968 52.3618 52.6909 52.7713 52.8359 53.0339 53.1451 53.2301 53.4800 53.6776 53.9563 54.3740 54.4341 54.8755 54.9009 55.3997 55.5871 55.8423 56.1644 56.3001 56.5076 56.6375 56.6470 56.7906 57.0169 57.2655 57.3241 57.3704 57.8024 57.9809 58.0146 58.4642 58.7167 58.7886 59.2639 59.3128 59.8529 59.9456 60.0868 60.3273 60.5413 60.5660 60.7926 60.8815 61.1050 61.3593 61.4328 61.6007 62.5705 62.7292 63.2471 63.2544 63.5343 63.7632 64.0578 64.5567 64.6312 64.8091 64.9078 65.3309 65.3400 65.6454 66.1574 66.5040 66.8445 66.8486 67.2737 67.3392 67.7793 67.9867 68.0308 68.0330 68.5636 68.6322 68.8715 69.4254 70.1698 70.3639 70.4833 70.7570 70.8824 71.4779 71.6239 72.0337 72.3395 72.4432 72.8732 72.9173 73.1035 73.1943 73.2898 73.3470 73.6376 73.7481 74.6232 74.6940 75.1136 75.2619 75.4886 75.7933 76.0129 76.0566 76.4369 76.4917 76.7119 76.9929 77.1015 77.4408 77.9552 78.0084 78.0629 78.2530 78.5869 78.6455 78.7952 79.1845 79.1977 79.5061 79.5392 79.6856 80.0389 80.2306 80.4705 80.6760 80.7574 81.0029 81.2917 81.6400 81.7003 81.8270 81.9279 82.0596 82.0756 82.3075 82.6553 82.9170 83.2481 83.3835 83.3931 83.6727 83.9184 84.0873 84.1519 84.1964 84.3430 84.4290 84.6936 84.7292 85.0602 85.3166 85.4313 85.4722 85.4784 85.5514 85.6343 85.7391 85.8483 86.0413 86.3446 86.4319 86.6492 86.7451 86.7514 87.1481 87.2929 87.2986 87.4727 87.5924 87.7924 88.0383 88.1539 88.1727 88.3787 88.4750 88.6651 88.7251 88.9284 88.9618 89.0670 89.1855 89.4336 89.4927 89.6356 89.7758 89.9985 90.0763 90.2256 90.3574 90.6608 90.6834 91.0022 91.1621 91.2830 91.3568 91.4165 91.6732 91.8056 92.2945 92.5341 92.8611 93.0981 93.1342 93.3020 93.4314 93.4565 93.5410 93.8022 93.8385 94.1363 94.1955 94.4465 94.5292 94.7652 95.0842 95.1984 95.2293 95.6152 95.6596 95.7286 95.8269 96.2947 96.3509 96.6096 96.8560 97.0160 97.1486 97.4939 97.5425 97.7091 97.7576 97.8175 97.9946 98.1334 98.6148 98.8573 98.9332 99.0865 99.1201 99.3442 99.4955 99.6579 99.7242 99.8130 100.1263 100.2927 100.4009 100.4258 100.6505 100.8381 101.3007 101.4711 101.6128 101.8942 101.9953 102.0626 102.5058 102.7782 102.8636 103.0641 103.3824 103.4891 103.7697 104.1088 104.2749 104.7137 104.7184 104.8950 104.9754 105.2769 105.5285 105.6136 105.8475 106.2410 106.2874 106.4077 106.6258 106.8291 106.9140 107.3430 107.3630 107.4935 107.6663 107.7276 107.9137 108.2797 108.3866 108.6039 108.8138 109.2003 109.4170 109.6317 109.6789 109.8081 109.9544 110.3420 110.5744 110.5913 110.7766 111.0337 111.1901 111.3000 111.3384 111.5499 111.7033 112.1024 112.1087 112.2786 112.5600 112.7027 113.1572 113.3976 113.4071 113.6117 113.8047 113.8710 114.4987 114.7245 114.7397 114.9233 114.9725 115.3099 115.8646 116.0733 116.4140 116.5189 116.8302 116.9918 117.0861 117.1852 117.3724 117.5510 117.6250 118.1525 118.2120 118.2778 118.4555 118.5660 118.6257 118.8071 119.2218 119.4915 119.7250 119.8722 120.1336 120.2425 120.3582 120.6520 120.8592 121.0437 121.3463 121.7831 122.2690 122.4020 122.4683 122.7943 123.1190 123.2499 123.4061 123.8093 124.3625 124.7369 124.8680 125.6580 126.4268 126.4699 126.6864 126.7603 126.9555 127.2190 127.3496 127.6573 128.1665 128.1712 128.6210 129.0586 129.1621 129.5387 129.7300 129.8636 130.1664 130.6202 130.8869 130.9404 131.5537 131.5696 131.7296 131.7528 132.2489 132.3021 132.6504 132.7225 133.0188 133.6751 133.8245 133.8837 134.0020 134.1843 134.8947 135.0407 135.3240 135.3551 135.7700 135.9770 136.5136 136.5862 136.7589 137.0776 137.1025 137.4279 137.9499 138.6846 138.8490 139.2659 139.6627 140.2899 140.5730 140.9333 141.4262 142.4618 142.5400 142.5714 143.1625 143.2348 143.6765 144.2861 144.3560 144.4467 144.8348 144.8514 145.4266 145.4780 145.9033 146.1985 146.5135 146.5224 146.7341 147.0701 147.2088 147.2896 147.6010 147.6341 148.0014 148.1174 148.3790 148.4876 148.5522 148.9510 148.9587 149.3714 149.7522 149.9392 149.9538 150.0915 150.3838 150.4133 150.5488 150.9039 151.4036 151.9268 152.0464 152.1059 152.1922 152.2833 152.7996 153.1525 153.8423 154.1225 154.2033 154.6028 154.7241 154.9755 155.1098 155.3371 155.4909 155.7301 156.2905 156.4158 156.7422 156.9021 157.4703 157.6275 157.9696 157.9977 158.2238 159.1759 159.8621 160.2134 160.2199 161.7923 161.8011 162.6281 163.4087 164.0038 164.4921 165.8889 167.0491 167.9198 168.1273 168.5260 168.8919 169.1486 169.1787 170.3051 170.7921 172.8332 173.2127 173.2473 174.9143 175.2320 177.1154 177.6368 177.6547 178.2952 178.4106 179.2687 179.4593 181.5284 181.7626 181.9538 183.5195 184.6323 184.8433 185.4379 185.4871 186.0075 187.3847 187.3911 188.1334 188.3072 188.3769 188.6610 189.1070 189.3179 190.4538 191.4241 192.5938 192.8150 193.5659 193.6405 194.7476 195.0075 196.1599 196.2099 198.3858 198.6312 199.5743 199.6821 205.8892 206.2041 206.7718 206.9225 247.4394 247.7275 249.7508 249.8897 261.5871 262.3891 556.2924 557.3942 621.5327 626.3732 628.8453 632.5881 634.8932 635.6207 636.1509 636.7852 637.0957 645.6577 646.0019 646.7852 646.9959 656.5026 897.8685 899.5311 902.8763 906.5855 1198.1191 1198.8064 1207.9570 1208.2679 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 S O O O O N N N N 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 -0.323471 -0.323502 -0.297932 -0.297956 -0.390103 -0.390096 -0.168907 -0.168873 -0.169915 -0.169955 0.115674 0.115440 -0.155453 -0.155069 -0.090459 -0.090438 0.146443 0.146396 0.462657 0.462676 0.040441 0.040445 -0.263719 -0.263582 0.123917 0.123898 0.207015 0.207048 0.126067 0.126090 0.170002 0.170064 0.101469 0.101195 0.101465 0.101166 0.094887 0.076610 0.093470 0.094879 0.076670 0.093343 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 S O O O O N N N N 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 16.3235 16.3235 8.2979 8.2980 8.3901 8.3901 7.1689 7.1689 7.1699 7.1700 5.8843 5.8846 6.1555 6.1551 6.0905 6.0904 5.8536 5.8536 5.5373 5.5373 5.9596 5.9596 6.2637 6.2636 0.8761 0.8761 0.7930 0.7930 0.8739 0.8739 0.8300 0.8299 0.8985 0.8988 0.8985 0.8988 0.9051 0.9234 0.9065 0.9051 0.9233 0.9067 16.0000 16.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 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 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 -0.3235 -0.3235 -0.2979 -0.2980 -0.3901 -0.3901 -0.1689 -0.1689 -0.1699 -0.1700 0.1157 0.1154 -0.1555 -0.1551 -0.0905 -0.0904 0.1464 0.1464 0.4627 0.4627 0.0404 0.0404 -0.2637 -0.2636 0.1239 0.1239 0.2070 0.2070 0.1261 0.1261 0.1700 0.1701 0.1015 0.1012 0.1015 0.1012 0.0949 0.0766 0.0935 0.0949 0.0767 0.0933 2.0863 2.0863 2.1057 2.1057 2.1031 2.1031 3.1747 3.1747 3.1839 3.1839 3.9030 3.9034 4.1060 4.1058 3.9616 3.9616 4.3861 4.3860 4.2914 4.2914 3.8370 3.8371 3.8964 3.8965 1.0158 1.0158 1.0374 1.0373 1.0007 1.0007 1.0460 1.0460 0.9944 1.0086 0.9945 1.0086 1.0182 1.0097 1.0296 1.0182 1.0097 1.0295 2.0863 2.0863 2.1057 2.1057 2.1031 2.1031 3.1747 3.1747 3.1839 3.1839 3.9030 3.9034 4.1060 4.1058 3.9616 3.9616 4.3861 4.3860 4.2914 4.2914 3.8370 3.8371 3.8964 3.8965 1.0158 1.0158 1.0374 1.0373 1.0007 1.0007 1.0460 1.0460 0.9944 1.0086 0.9945 1.0086 1.0182 1.0097 1.0296 1.0182 1.0097 1.0295 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.8685 1.8684 1.1808 0.8699 1.1807 0.8700 1.8955 1.8956 0.8434 1.2941 0.9061 0.8434 1.2941 0.9061 1.1025 1.1216 0.9475 1.1025 1.1216 0.9474 1.4167 1.4788 1.4789 1.4456 0.9530 1.4456 0.9530 1.4415 0.9731 0.9730 0.9448 0.9863 0.9946 0.9449 0.9863 0.9946 0.9877 0.9901 0.9844 0.9877 0.9900 0.9845 0 16 1 17 2 18 2 20 3 19 3 21 4 18 5 19 6 10 6 16 6 26 7 11 7 17 7 27 8 16 8 18 8 30 9 17 9 19 9 31 10 11 10 12 11 13 12 14 12 24 13 15 13 25 14 15 14 28 15 29 20 22 20 32 20 33 21 23 21 34 21 35 22 36 22 37 22 38 23 39 23 40 23 41 -0.028095731 -1860.856391001688 -0.00537 0.00512 -0.00026 17.25115 -15.55610 1.69505 0.01053 -0.00944 0.00109 1.69505 4.30847