Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 248.19139999999987 AuxInfo=1/0/N:11,12,18,10,20,19,17,16,8,7,6,13,9,15,14,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:46nOOCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s3;s4s7;s3;s4;s9;s9;s2;s13;s14;s14;s15;s15;s16;s17s19;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:2.219,.1606,-.8475;-.0651,-1.7021,-.605;1.7887,1.0297,.1896;2.205,-1.0615,-.1304;.7527,-1.1311,.3834;.4725,.3649,.648;2.8269,.7592,1.2996;3.0973,-.7414,1.0882;1.6894,2.4704,-.3072;2.6693,-2.2147,-.9819;3.002,2.9593,-.9205;.558,2.678,-1.3148;-1.2878,-2.2178,-.1482;-2.2791,-1.1744,.3012;-2.8214,-.2563,-.6095;-2.6418,-1.1061,1.6394;-3.7096,.7021,-.1359;-2.4459,-.2807,-2.0629;-3.5318,-.1463,2.0995;-4.0649,.764,1.2045;.6928,-1.732,1.3023;-.3712,.6927,.0464;.2254,.5803,1.6882;2.4385,.997,2.2905;3.7353,1.3444,1.1598;4.1443,-.9264,.8437;2.8583,-1.3564,1.9575;1.476,3.0853,.5753;2.0448,-2.3416,-1.8633;3.6983,-2.0573,-1.306;2.6379,-3.1427,-.4099;3.2544,2.3894,-1.8142;2.9145,4.0074,-1.2092;3.8434,2.8877,-.2325;-.4296,2.5291,-.8798;.6598,1.9991,-2.162;.5823,3.6966,-1.7038;-1.1235,-2.9309,.6733;-1.6972,-2.7918,-.984;-2.2158,-1.8183,2.3371;-4.1349,1.4159,-.8314;-2.617,-1.2616,-2.5092;-3.0313,.4415,-2.6297;-1.3909,-.0508,-2.21;-3.8019,-.1102,3.1465;-4.759,1.5217,1.5439; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1266 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 984 ENuc 1703.9523489437 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 5.068e-06 Time for diagonalization 0.419 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.225 sec Total time needed 0.649 sec 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 248.19139999999987 AuxInfo=1/0/N:11,12,18,10,20,19,17,16,8,7,6,13,9,15,14,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:46nOOCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s3;s4s7;s3;s4;s9;s9;s2;s13;s14;s14;s15;s15;s16;s17s19;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:2.219,.1606,-.8475;-.0651,-1.7021,-.605;1.7887,1.0297,.1896;2.205,-1.0615,-.1304;.7527,-1.1311,.3834;.4725,.3649,.648;2.8269,.7592,1.2996;3.0973,-.7414,1.0882;1.6894,2.4704,-.3072;2.6693,-2.2147,-.9819;3.002,2.9593,-.9205;.558,2.678,-1.3148;-1.2878,-2.2178,-.1482;-2.2791,-1.1744,.3012;-2.8214,-.2563,-.6095;-2.6418,-1.1061,1.6394;-3.7096,.7021,-.1359;-2.4459,-.2807,-2.0629;-3.5318,-.1463,2.0995;-4.0649,.764,1.2045;.6928,-1.732,1.3023;-.3712,.6927,.0465;.2254,.5803,1.6882;2.4385,.997,2.2905;3.7353,1.3444,1.1598;4.1443,-.9264,.8437;2.8583,-1.3564,1.9575;1.476,3.0853,.5753;2.0448,-2.3416,-1.8633;3.6983,-2.0573,-1.306;2.6379,-3.1427,-.4099;3.2544,2.3894,-1.8142;2.9145,4.0074,-1.2092;3.8434,2.8877,-.2325;-.4296,2.5291,-.8798;.6598,1.9991,-2.162;.5823,3.6966,-1.7038;-1.1235,-2.9309,.6733;-1.6972,-2.7918,-.984;-2.2158,-1.8183,2.3371;-4.1348,1.4159,-.8314;-2.617,-1.2616,-2.5092;-3.0313,.4415,-2.6297;-1.3909,-.0508,-2.21;-3.8019,-.1102,3.1465;-4.759,1.5217,1.5439; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 248.19139999999987 AuxInfo=1/0/N:11,12,18,10,20,19,17,16,8,7,6,13,9,15,14,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:46nOOCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s3;s4s7;s3;s4;s9;s9;s2;s13;s14;s14;s15;s15;s16;s17s19;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:2.219,.1606,-.8475;-.0651,-1.7021,-.605;1.7887,1.0297,.1896;2.205,-1.0615,-.1304;.7527,-1.1311,.3834;.4725,.3649,.648;2.8269,.7592,1.2996;3.0973,-.7414,1.0882;1.6894,2.4704,-.3072;2.6693,-2.2147,-.9819;3.002,2.9593,-.9205;.558,2.678,-1.3148;-1.2878,-2.2178,-.1482;-2.2791,-1.1744,.3012;-2.8214,-.2563,-.6095;-2.6418,-1.1061,1.6394;-3.7096,.7021,-.1359;-2.4459,-.2807,-2.0629;-3.5318,-.1463,2.0995;-4.0649,.764,1.2045;.6928,-1.732,1.3023;-.3712,.6927,.0464;.2254,.5803,1.6882;2.4385,.997,2.2905;3.7353,1.3444,1.1598;4.1443,-.9264,.8437;2.8583,-1.3564,1.9575;1.476,3.0853,.5753;2.0448,-2.3416,-1.8633;3.6983,-2.0573,-1.306;2.6379,-3.1427,-.4099;3.2544,2.3894,-1.8142;2.9145,4.0074,-1.2092;3.8434,2.8877,-.2325;-.4296,2.5291,-.8798;.6598,1.9991,-2.162;.5823,3.6966,-1.7038;-1.1235,-2.9309,.6733;-1.6972,-2.7918,-.984;-2.2158,-1.8183,2.3371;-4.1349,1.4159,-.8314;-2.617,-1.2616,-2.5092;-3.0313,.4415,-2.6297;-1.3909,-.0508,-2.21;-3.8019,-.1102,3.1465;-4.759,1.5217,1.5439; -852.10003602 1703.95234894 -2556.05238497 -4541.79148748 1985.73910251 -1700.20078410 848.10074807 2.00471558 75.000088491823 75.000088491823 150.000176983647 -85.356987452671 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -523.3558 -523.0370 -280.9624 -280.9159 -280.8769 -280.8754 -279.9867 -279.7956 -279.7286 -279.7227 -279.6751 -279.6413 -279.6375 -279.4190 -279.3523 -279.3496 -279.2090 -279.0837 -279.0113 -278.9935 -32.0227 -31.3740 -26.7850 -25.2152 -24.9476 -24.3465 -24.0272 -23.6002 -23.3944 -21.9776 -21.5717 -21.4329 -21.0862 -19.4299 -19.3639 -19.2553 -18.6639 -18.1592 -17.7489 -16.8021 -16.4279 -16.1168 -15.8337 -15.7017 -15.1839 -14.9708 -14.7918 -14.6559 -14.2557 -14.2027 -14.0421 -13.8598 -13.7201 -13.6154 -13.4423 -13.1125 -12.9327 -12.8334 -12.6139 -12.5092 -12.2540 -12.0616 -11.9450 -11.9036 -11.7035 -11.6090 -11.5549 -11.2130 -10.9817 -10.8088 -10.4754 -9.8628 -9.2326 -9.2256 -8.9175 1.5792 1.7573 2.8781 3.2482 3.4693 3.6399 3.8784 4.0262 4.1080 4.3850 4.4691 4.5848 4.7929 4.9461 5.0244 5.1578 5.3039 5.3578 5.4134 5.5801 5.6019 5.8084 5.8537 6.0004 6.0537 6.1840 6.3366 6.3828 6.4843 6.6422 6.7437 6.8355 6.9216 7.1386 7.3001 7.3999 7.4361 7.5330 7.8916 8.0282 8.1592 8.1792 8.2932 8.3267 8.5285 8.6779 8.7203 8.9181 9.1536 9.3512 9.4598 9.6620 9.7729 9.9102 9.9615 10.1085 10.1413 10.3906 10.4584 10.5329 10.7316 10.9363 10.9951 11.0651 11.1884 11.3651 11.5926 11.7009 11.7432 11.9289 12.0818 12.2034 12.3422 12.4193 12.5509 12.6729 12.7873 12.9597 13.0552 13.0804 13.2013 13.3081 13.4831 13.5499 13.6843 13.7919 13.8618 13.9251 14.0054 14.1857 14.2051 14.2501 14.3953 14.4832 14.5781 14.6974 14.8242 14.8639 14.9742 15.0399 15.2168 15.2652 15.3416 15.4738 15.5773 15.6258 15.6959 15.8211 15.9198 16.0908 16.1817 16.2562 16.3454 16.5024 16.6943 16.7845 16.8865 16.9914 17.0576 17.2076 17.3881 17.6037 17.9354 17.9845 18.1027 18.3194 18.6434 18.7738 18.8541 19.0459 19.1797 19.3262 19.5839 19.8408 20.0736 20.1640 20.3420 20.6186 20.6951 20.8391 20.8987 21.1715 21.3699 21.7946 22.0037 22.0285 22.1563 22.4918 22.6098 22.7363 22.9424 23.2127 23.2626 23.4308 23.6262 23.6812 23.9750 24.1416 24.3175 24.4850 24.5716 24.8991 25.0390 25.1316 25.1749 25.3550 25.4722 25.8053 25.9436 26.1727 26.2942 26.5163 26.7153 26.8779 27.2706 27.3081 27.5073 27.6602 27.9762 28.0572 28.2281 28.3064 28.4153 28.6668 28.7621 28.8350 29.0902 29.1801 29.3457 29.4387 29.6535 29.7853 29.9172 30.0557 30.1499 30.3215 30.4309 30.5923 30.7344 30.7971 31.1908 31.2980 31.3782 31.5196 31.6203 31.7698 32.0285 32.1015 32.4240 32.4501 32.6223 32.7214 33.0087 33.0172 33.0847 33.2506 33.4105 33.4190 33.5838 33.7969 34.0519 34.1115 34.1521 34.3764 34.6808 34.7105 34.8530 34.9617 35.0396 35.3457 35.4943 35.5883 35.8666 36.0625 36.2280 36.3670 36.5754 36.6367 36.8474 36.9289 37.1577 37.2485 37.4648 37.5069 37.6590 37.7869 37.9170 38.0298 38.2814 38.3390 38.5012 38.7820 38.8904 39.1528 39.2943 39.4688 39.6538 39.7528 39.9009 39.9970 40.0355 40.2184 40.4848 40.6091 40.7381 40.8199 40.9595 41.3371 41.4039 41.5683 41.7446 41.8267 41.8778 42.1127 42.2554 42.4983 42.5969 42.7475 42.8326 42.9569 43.0516 43.2051 43.3985 43.6145 43.7520 43.8087 43.9442 44.1783 44.3958 44.5307 44.5717 44.6587 44.8226 44.8828 44.9493 45.1996 45.3836 45.4948 45.6531 45.7468 45.9385 46.0313 46.1979 46.3047 46.6803 46.8165 46.9459 47.1977 47.4148 47.6301 47.7606 48.0823 48.1312 48.3506 48.5289 48.6193 48.7123 48.9315 49.0703 49.2580 49.4714 49.6969 49.9713 50.0537 50.4893 50.7540 50.8293 51.1100 51.3125 51.4309 51.8024 52.0811 52.2958 52.6391 52.8698 53.1592 53.3666 53.7148 53.8845 54.1996 54.6344 55.0484 55.3676 55.7448 56.2057 56.5865 56.8851 56.9004 57.2609 57.4286 57.5914 58.0890 58.1266 58.4317 58.4688 59.0254 59.1763 59.5766 59.8639 60.0561 60.4583 60.6066 61.1228 61.4061 61.7326 62.5629 62.8341 63.0724 63.3433 63.7200 63.8597 64.2633 64.2721 64.5191 64.9390 65.0237 65.5387 65.7816 65.9617 66.4484 66.6901 66.9812 67.1748 67.5896 67.7661 68.0097 68.2197 68.6626 68.9625 69.1092 69.4802 69.6671 69.8712 70.1502 70.7120 70.8092 71.1686 71.2709 71.5124 71.7254 72.2126 72.5708 72.8046 72.9242 73.1886 73.4485 73.5092 73.5854 74.0517 74.4344 74.7647 74.9254 75.1722 75.2072 75.4295 75.5952 75.7119 76.1256 76.4541 76.6223 76.7901 76.8369 77.0608 77.3615 77.6323 77.7147 77.8979 78.0152 78.2205 78.2707 78.4444 78.8136 78.9619 79.0164 79.1664 79.3083 79.3922 79.5506 79.6882 79.7531 79.9643 80.0944 80.2742 80.4729 80.6027 80.7598 80.8939 81.1027 81.2657 81.5131 81.7654 82.0084 82.1384 82.2368 82.4180 82.6063 82.7893 82.8169 83.0082 83.2677 83.3309 83.7000 83.7932 83.9156 84.0694 84.2290 84.3948 84.6209 84.7576 85.1649 85.2213 85.4601 85.5639 85.6349 85.8097 85.9083 85.9316 86.0398 86.3268 86.4646 86.6870 86.7853 86.8889 87.0937 87.2727 87.3215 87.5028 87.7541 87.7824 87.9300 88.3140 88.4305 88.5078 88.7423 88.8549 89.0048 89.2027 89.3752 89.5296 89.6226 89.6984 89.9266 89.9911 90.1200 90.3348 90.5307 90.7381 90.8318 91.0062 91.2259 91.4321 91.6302 91.7569 91.7928 91.9803 92.0512 92.2029 92.5046 92.7438 92.8977 92.9562 93.3267 93.3500 93.4808 93.6397 93.7618 93.8745 93.9528 94.0869 94.2935 94.5551 94.5828 94.8634 94.9489 95.2680 95.3936 95.4997 95.5495 95.7548 95.8910 96.0987 96.2803 96.3909 96.4950 96.5420 96.8294 97.0743 97.1482 97.2911 97.5163 97.6673 97.9734 98.1458 98.2203 98.3124 98.4631 98.7037 98.7990 98.8870 99.0056 99.0997 99.1791 99.3918 99.5417 99.6410 99.7705 99.9349 100.0893 100.2181 100.2857 100.5433 100.7901 100.9144 101.1115 101.2820 101.5522 101.7410 101.8672 101.9926 102.1029 102.2656 102.3495 102.5917 102.6306 103.0198 103.2617 103.4019 103.6347 103.8330 103.9986 104.2194 104.4615 104.6138 104.6592 104.8041 104.9416 105.1870 105.3268 105.4927 105.6512 105.8328 105.8456 106.2590 106.3138 106.4765 106.5297 106.7176 106.9610 107.0998 107.2364 107.3148 107.4982 107.5970 107.8008 108.1455 108.3789 108.4598 108.6310 108.7046 108.8643 109.1201 109.3414 109.4502 109.7905 109.8326 109.9531 110.0786 110.2888 110.4718 110.6704 110.8662 111.0553 111.3268 111.5494 111.6358 111.7810 111.8878 111.9934 112.2528 112.3779 112.6347 112.8167 112.8725 113.0831 113.2205 113.4960 113.5543 113.7320 113.8439 113.8774 114.0902 114.2737 114.5299 114.6202 114.7553 114.7613 114.9351 115.2073 115.3714 115.4698 115.7785 115.9487 116.0925 116.2741 116.5016 116.7754 116.8766 117.0233 117.1494 117.3081 117.4154 117.6076 117.7317 117.8523 117.9180 118.1440 118.3424 118.4297 118.6038 118.7064 118.8429 119.0581 119.1557 119.3310 119.3868 119.5176 119.5684 119.8407 120.1737 120.2202 120.3786 120.4198 120.6416 120.7757 120.8475 120.9244 121.1382 121.3470 121.4233 121.7804 122.1563 122.2671 122.3993 122.5181 122.6934 122.8838 123.1406 123.4637 123.6879 123.8184 124.0520 124.3132 124.5785 124.7253 124.8413 125.4667 125.6493 125.7173 126.0376 126.4951 126.6638 126.9139 127.0993 127.3188 127.3943 127.7055 127.8867 128.0923 128.4777 128.7506 128.8933 129.1836 129.3071 129.5453 129.6381 129.9536 130.1241 130.4190 130.6092 130.9447 131.0446 131.2742 131.4336 131.6508 132.2783 132.3764 132.5981 132.8196 133.0881 133.1223 133.2287 133.5913 133.6319 133.7536 133.9409 134.1142 134.3368 134.8047 135.1340 135.2625 135.6140 135.6418 136.0148 136.1619 136.3561 136.5630 137.0826 137.1820 137.2770 137.8284 138.1052 138.1826 138.4758 138.6923 139.1213 139.4484 139.5063 139.7011 140.0239 140.3522 140.4392 140.8836 141.0758 141.3911 141.6735 141.9722 142.2027 142.3388 142.5456 142.8880 143.2961 143.8311 144.0916 144.2644 144.4502 144.6841 145.1963 145.4286 145.6865 145.7478 146.1384 146.2062 146.2972 146.7411 146.8711 147.0074 147.0571 147.3895 147.5636 147.8620 148.0345 148.4298 148.5092 148.9014 148.9747 149.3239 149.4235 149.6926 149.8172 149.9338 150.2321 150.4934 150.6610 150.9117 151.1300 151.3245 151.7467 151.9733 152.3901 152.5980 152.9087 153.0218 153.3809 153.4148 153.6698 154.0355 154.3315 154.8472 155.3462 155.6591 155.8027 156.0645 156.6112 156.7695 157.0070 157.2643 157.5121 157.7071 158.0183 158.1518 158.2655 158.8307 158.9054 159.1564 159.3915 159.9929 160.1021 160.7013 160.8927 161.1565 161.9613 162.3773 162.8109 163.4585 163.8555 164.7714 165.4830 166.9213 167.3545 167.6198 167.9622 169.5434 169.8984 171.6257 176.5570 176.7864 178.3551 181.8139 183.1203 189.9208 191.2331 191.7643 194.5682 195.1540 197.2788 205.0294 205.5807 208.3058 210.8521 619.2414 620.2911 632.7375 634.6150 635.6108 635.9883 637.2848 637.6450 639.4077 641.0817 641.8600 645.0513 647.2073 647.4659 648.5914 648.9646 649.6161 659.5297 1216.2210 1219.7563 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.371300 -0.328606 0.342184 0.326385 0.060640 -0.235140 -0.241872 -0.204352 0.057214 -0.279881 -0.277267 -0.300949 -0.007552 -0.007197 -0.068084 -0.096606 -0.114264 -0.214998 -0.156430 -0.109456 0.053417 0.049840 0.087838 0.076118 0.090344 0.080115 0.071770 0.031474 0.096611 0.084752 0.076719 0.095426 0.080571 0.075450 0.078388 0.099296 0.084953 0.080659 0.103211 0.103298 0.105468 0.092058 0.078983 0.103031 0.123503 0.124239 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 8.3713 8.3286 5.6578 5.6736 5.9394 6.2351 6.2419 6.2044 5.9428 6.2799 6.2773 6.3009 6.0076 6.0072 6.0681 6.0966 6.1143 6.2150 6.1564 6.1095 0.9466 0.9502 0.9122 0.9239 0.9097 0.9199 0.9282 0.9685 0.9034 0.9152 0.9233 0.9046 0.9194 0.9245 0.9216 0.9007 0.9150 0.9193 0.8968 0.8967 0.8945 0.9079 0.9210 0.8970 0.8765 0.8758 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3713 -0.3286 0.3422 0.3264 0.0606 -0.2351 -0.2419 -0.2044 0.0572 -0.2799 -0.2773 -0.3009 -0.0076 -0.0072 -0.0681 -0.0966 -0.1143 -0.2150 -0.1564 -0.1095 0.0534 0.0498 0.0878 0.0761 0.0903 0.0801 0.0718 0.0315 0.0966 0.0848 0.0767 0.0954 0.0806 0.0755 0.0784 0.0993 0.0850 0.0807 0.1032 0.1033 0.1055 0.0921 0.0790 0.1030 0.1235 0.1242 2.0952 1.9604 3.7360 3.7933 3.9843 4.0069 3.9936 3.9507 3.7277 3.9200 3.9503 3.9512 3.9486 3.5227 3.8056 3.8914 3.9222 3.9250 3.9966 3.9573 1.0188 1.0561 1.0239 1.0199 1.0175 1.0156 1.0194 1.0174 1.0211 1.0100 1.0047 1.0110 1.0058 1.0114 1.0030 1.0101 1.0101 1.0014 0.9940 1.0099 1.0084 1.0031 1.0069 1.0102 1.0014 0.9991 2.0952 1.9604 3.7360 3.7933 3.9843 4.0069 3.9936 3.9507 3.7277 3.9200 3.9503 3.9512 3.9486 3.5227 3.8056 3.8914 3.9222 3.9250 3.9966 3.9573 1.0188 1.0561 1.0239 1.0199 1.0175 1.0156 1.0194 1.0174 1.0211 1.0100 1.0047 1.0110 1.0058 1.0114 1.0030 1.0101 1.0101 1.0014 0.9940 1.0099 1.0084 1.0031 1.0069 1.0102 1.0014 0.9991 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9596 1.0182 0.9373 0.9581 0.9386 0.9268 0.8858 0.9729 0.9304 0.8686 0.9655 0.9929 1.0638 0.9936 0.9494 1.0096 1.0235 1.0225 0.9948 0.9517 0.9444 0.9986 0.9995 1.0046 0.9916 0.9861 1.0015 0.9910 0.9926 0.9924 1.0029 0.8757 1.0439 1.0005 1.3111 1.3660 1.4375 0.9796 1.4358 0.9892 1.4267 0.9792 0.9923 0.9913 0.9801 1.4504 0.9761 0.9754 0 2 0 3 1 4 1 12 2 5 2 6 2 8 3 4 3 7 3 9 4 5 4 20 5 21 5 22 6 7 6 23 6 24 7 25 7 26 8 10 8 11 8 27 9 28 9 29 9 30 10 31 10 32 10 33 11 34 11 35 11 36 12 13 12 37 12 38 13 14 13 15 14 16 14 17 15 18 15 39 16 19 16 40 17 41 17 42 17 43 18 19 18 44 19 45 -0.025491364 -852.125527388238 9.11571 -9.34936 -0.23365 6.67530 -6.71317 -0.03787 -3.04889 3.75299 0.70410 0.74282 1.88809