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:1.9,.25,-1.0191;-.8825,1.0379,-.3055;2.4899,1.0856,-.0356;1.0321,-.497,-.1812;.1942,.6116,.4946;1.2519,1.7261,.6252;3.066,.062,.9634;1.9996,-1.0463,.8915;3.4579,2.073,-.6701;.2747,-1.5457,-.9514;4.0826,2.9763,.389;4.5347,1.3938,-1.5098;-2.1403,1.052,.3252;-2.7524,-.3186,.4541;-3.2528,-.9871,-.6716;-2.7829,-.9478,1.6921;-3.7578,-2.2721,-.5128;-3.2606,-.3371,-2.0254;-3.2891,-2.2319,1.8386;-3.776,-2.8965,.727;-.1692,.2694,1.4707;.9246,2.6026,.0619;1.427,2.0372,1.6561;3.1914,.4773,1.964;4.04,-.3082,.6405;2.4298,-1.9924,.5599;1.5048,-1.2385,1.8454;2.8618,2.7021,-1.3418;.9654,-2.2702,-1.3845;-.4092,-2.0828,-.2934;-.3094,-1.1078,-1.758;4.7033,2.4071,1.0844;4.7238,3.7263,-.0759;3.3313,3.5098,.9732;5.1483,2.1426,-2.0135;4.1031,.7479,-2.2728;5.206,.7889,-.897;-2.7753,1.7003,-.2836;-2.0796,1.5192,1.318;-2.4051,-.4207,2.5613;-4.1472,-2.796,-1.3778;-3.942,.5165,-2.054;-2.2753,.0345,-2.3044;-3.5868,-1.0358,-2.7947;-3.3021,-2.7053,2.8117;-4.1741,-3.8988,.8199; 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 1671.1079401854 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 5.311e-06 Time for diagonalization 0.405 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.223 sec Total time needed 0.633 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:1.9,.25,-1.0191;-.8825,1.0379,-.3055;2.4899,1.0856,-.0356;1.0321,-.497,-.1812;.1942,.6116,.4946;1.2519,1.7261,.6252;3.066,.062,.9634;1.9996,-1.0463,.8915;3.4579,2.073,-.6701;.2747,-1.5457,-.9514;4.0826,2.9763,.389;4.5347,1.3938,-1.5098;-2.1403,1.052,.3252;-2.7524,-.3186,.4541;-3.2528,-.9871,-.6716;-2.7829,-.9478,1.6921;-3.7578,-2.2721,-.5128;-3.2606,-.3371,-2.0254;-3.2891,-2.2319,1.8386;-3.776,-2.8965,.727;-.1692,.2694,1.4707;.9246,2.6026,.0619;1.427,2.0372,1.6561;3.1914,.4773,1.964;4.04,-.3082,.6405;2.4298,-1.9924,.5599;1.5048,-1.2385,1.8454;2.8618,2.7021,-1.3418;.9654,-2.2702,-1.3845;-.4092,-2.0828,-.2934;-.3094,-1.1078,-1.758;4.7033,2.4071,1.0844;4.7238,3.7263,-.0759;3.3313,3.5098,.9732;5.1483,2.1426,-2.0135;4.1031,.7479,-2.2728;5.206,.7889,-.897;-2.7753,1.7003,-.2836;-2.0796,1.5192,1.318;-2.4051,-.4207,2.5613;-4.1472,-2.796,-1.3778;-3.942,.5165,-2.054;-2.2753,.0345,-2.3044;-3.5868,-1.0358,-2.7947;-3.3021,-2.7053,2.8117;-4.1741,-3.8988,.8199; 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:1.9,.25,-1.0191;-.8825,1.0379,-.3055;2.4899,1.0856,-.0356;1.0321,-.497,-.1812;.1942,.6116,.4946;1.2519,1.7261,.6252;3.066,.062,.9634;1.9996,-1.0463,.8915;3.4579,2.073,-.6701;.2747,-1.5457,-.9514;4.0826,2.9763,.389;4.5347,1.3938,-1.5098;-2.1403,1.052,.3252;-2.7524,-.3186,.4541;-3.2528,-.9871,-.6716;-2.7829,-.9478,1.6921;-3.7578,-2.2721,-.5128;-3.2606,-.3371,-2.0254;-3.2891,-2.2319,1.8386;-3.776,-2.8965,.727;-.1692,.2694,1.4707;.9246,2.6026,.0619;1.427,2.0372,1.6561;3.1914,.4773,1.964;4.04,-.3082,.6405;2.4298,-1.9924,.5599;1.5048,-1.2385,1.8454;2.8618,2.7021,-1.3418;.9654,-2.2702,-1.3845;-.4092,-2.0828,-.2934;-.3094,-1.1078,-1.758;4.7033,2.4071,1.0844;4.7238,3.7263,-.0759;3.3313,3.5098,.9732;5.1483,2.1426,-2.0135;4.1031,.7479,-2.2728;5.206,.7889,-.897;-2.7753,1.7003,-.2836;-2.0796,1.5192,1.318;-2.4051,-.4207,2.5613;-4.1472,-2.796,-1.3778;-3.942,.5165,-2.054;-2.2753,.0345,-2.3044;-3.5868,-1.0358,-2.7947;-3.3021,-2.7053,2.8117;-4.1741,-3.8988,.8199; -852.10119037 1671.10794019 -2523.20913056 -4476.05982301 1952.85069245 -1700.18893256 848.08774219 2.00473235 75.000005265931 75.000005265931 150.000010531863 -85.352265177416 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 -523.3085 -523.0137 -280.9608 -280.8680 -280.8617 -280.8584 -279.9997 -279.7942 -279.7591 -279.7367 -279.6917 -279.6438 -279.5927 -279.4030 -279.4022 -279.3655 -279.2988 -279.2185 -279.0246 -278.9879 -31.9762 -31.3124 -26.7919 -25.3056 -24.9139 -24.3743 -24.0328 -23.5956 -23.3614 -21.9783 -21.6398 -21.4421 -21.0758 -19.5713 -19.3746 -19.3316 -18.5985 -18.0063 -17.6607 -16.7561 -16.4537 -16.2902 -15.9212 -15.7598 -15.2411 -14.9351 -14.8754 -14.5905 -14.2601 -14.1654 -14.0315 -13.8711 -13.6458 -13.5412 -13.4649 -13.1485 -13.0513 -12.8837 -12.6187 -12.4842 -12.3052 -12.1011 -11.9727 -11.9158 -11.6996 -11.6115 -11.4750 -11.3269 -10.9113 -10.8502 -10.5624 -9.9018 -9.2949 -9.1051 -8.9049 1.5674 1.7521 2.8992 3.3147 3.4955 3.6522 3.8391 3.9521 4.1339 4.3270 4.4502 4.5808 4.8106 4.8928 4.9552 5.0829 5.2096 5.3193 5.3801 5.5317 5.6727 5.6765 5.8435 6.0074 6.1300 6.1844 6.2691 6.3895 6.5557 6.7060 6.7907 6.9351 6.9946 7.0460 7.2885 7.3503 7.4394 7.6191 7.8387 7.9054 8.0660 8.1892 8.2160 8.2664 8.4172 8.6118 8.7669 8.8875 8.9647 9.2823 9.4646 9.6414 9.7524 9.8204 9.8972 10.0408 10.2020 10.2940 10.4924 10.5255 10.5913 10.9286 10.9770 11.1730 11.2265 11.3624 11.5737 11.6561 11.7852 11.8041 11.9948 12.0670 12.2951 12.4000 12.5141 12.5572 12.6786 12.8662 12.9914 13.1172 13.2279 13.2736 13.3702 13.5820 13.6360 13.6841 13.8315 13.8630 13.9728 14.0683 14.1797 14.2526 14.2961 14.4647 14.5360 14.6210 14.6776 14.8733 14.9115 15.0871 15.1795 15.2697 15.3252 15.4877 15.5628 15.6538 15.7312 15.7664 15.8635 15.9570 16.0756 16.1937 16.2727 16.3367 16.4044 16.5279 16.6779 16.7540 16.8816 17.0216 17.2094 17.3675 17.4564 17.5874 17.8546 18.0094 18.2189 18.5448 18.5792 18.6837 18.9472 19.0795 19.4527 19.8558 20.0268 20.2628 20.3941 20.7823 20.8543 21.0486 21.2094 21.3989 21.4965 21.5991 21.9328 21.9691 22.1986 22.2926 22.3516 22.7701 22.8264 23.1049 23.3144 23.5575 23.6088 23.7692 23.8927 24.1412 24.2138 24.2977 24.5236 24.7300 24.8963 25.1457 25.3369 25.3953 25.6280 25.7291 25.9488 26.0566 26.2609 26.6025 26.6501 26.8427 27.0722 27.3159 27.4620 27.5921 27.7145 27.8728 28.0983 28.3238 28.4423 28.5830 28.7164 28.8042 28.8963 29.0610 29.1530 29.3105 29.6010 29.8272 29.9005 30.0317 30.1234 30.2650 30.4798 30.5380 30.6635 30.7044 30.9919 31.1620 31.4029 31.5831 31.6277 31.7735 31.9162 31.9757 32.1408 32.2620 32.5204 32.6273 32.7416 32.8166 32.8669 33.2236 33.3946 33.4830 33.6324 33.6655 33.8037 33.9339 34.0021 34.0775 34.4534 34.4922 34.7129 34.8945 34.9466 35.1017 35.2103 35.2596 35.6172 35.7966 35.9512 36.2007 36.3359 36.4229 36.7907 36.8725 37.0352 37.1195 37.3065 37.3985 37.5387 37.5944 37.7833 38.0431 38.2500 38.3997 38.5279 38.5710 38.7849 38.9972 39.0783 39.4570 39.5003 39.6123 39.7777 39.9508 40.0593 40.3449 40.4202 40.4618 40.6236 40.6632 40.8909 41.0861 41.1395 41.4560 41.5532 41.6602 41.7945 42.0354 42.2204 42.4828 42.5920 42.7024 42.7514 42.8624 43.0019 43.1219 43.2455 43.4412 43.5032 43.5654 43.7449 43.9870 44.0179 44.2600 44.4293 44.5670 44.6404 44.7155 45.0940 45.1671 45.2986 45.4133 45.4940 45.6988 45.9181 45.9575 46.1086 46.3805 46.5334 46.6240 46.7144 47.0455 47.1820 47.3276 47.6600 47.6936 47.9485 48.0933 48.3680 48.4576 48.7726 48.8170 49.1569 49.2005 49.3550 49.7064 49.8973 50.0225 50.1060 50.4196 50.4963 50.9574 51.2238 51.4370 51.6476 52.1172 52.4116 52.6402 52.6803 52.8805 53.3935 53.8185 53.9143 54.5795 54.7310 55.0030 55.6509 55.7787 55.8637 56.4036 56.7413 57.0642 57.2237 57.6432 57.9286 58.0320 58.3284 58.5972 58.7803 59.0394 59.2312 59.4064 59.8815 60.0956 60.3473 60.4866 60.8415 61.0237 61.5508 62.0217 62.2670 62.4834 63.2587 63.3995 63.7857 63.9583 64.2182 64.4899 64.8118 65.2082 65.4575 65.5408 65.9184 66.3683 66.5690 66.8399 66.9187 67.2326 67.7752 67.8589 68.0460 68.5529 68.7716 69.3377 69.5183 69.6006 70.1883 70.5399 70.8699 70.9241 71.0370 71.3399 71.6800 71.8240 72.0934 72.4051 72.8755 72.9661 73.0463 73.2967 73.5327 73.8666 74.0835 74.2438 74.4306 74.6879 75.1060 75.3770 75.5078 75.6064 75.9195 76.0897 76.2573 76.6570 76.8118 76.9951 77.1434 77.4147 77.4649 77.6478 77.7498 77.8730 78.0656 78.2154 78.4998 78.5372 78.8162 78.9261 78.9663 79.2655 79.4817 79.5292 79.8312 79.9623 79.9691 80.1391 80.3487 80.4726 80.7375 80.8671 81.0146 81.2334 81.2994 81.4418 81.6240 81.7276 81.8897 82.2793 82.5049 82.5681 82.7687 82.9721 83.1324 83.3300 83.4574 83.7228 83.8073 83.8557 84.3309 84.4829 84.5963 84.6916 84.9492 85.1421 85.2935 85.4202 85.4481 85.5911 85.7343 85.7745 85.8631 86.1026 86.2039 86.3179 86.3540 86.4541 86.6694 86.8280 87.0424 87.4110 87.5379 87.6510 87.8354 88.0898 88.1980 88.3470 88.6004 88.6546 88.8340 89.0011 89.0471 89.1980 89.4007 89.5608 89.7009 89.8068 89.8356 90.0776 90.2541 90.5594 90.7210 90.8446 91.0816 91.3414 91.5344 91.5854 91.8010 91.8923 92.1360 92.3183 92.4718 92.5510 92.6122 92.8700 93.0683 93.1996 93.2704 93.3866 93.5258 93.6669 93.9312 94.0299 94.2642 94.3862 94.5576 94.6795 94.8274 94.9497 95.1420 95.1838 95.3080 95.5567 95.6265 95.8472 95.9492 96.1861 96.3961 96.5081 96.7260 96.8473 97.0092 97.0641 97.3593 97.5240 97.6895 97.7497 97.9085 97.9931 98.1085 98.2810 98.3675 98.4736 98.6189 98.9302 98.9782 99.1071 99.2132 99.3789 99.4252 99.6775 99.8755 99.9159 100.1863 100.2485 100.4030 100.6761 100.7534 101.0973 101.2327 101.4271 101.5330 101.7176 101.8709 102.0778 102.1901 102.3865 102.5127 102.6700 102.8253 103.0551 103.1605 103.3654 103.5589 103.7081 103.8091 104.0708 104.2731 104.5441 104.5650 104.7096 104.9647 105.2839 105.4351 105.4949 105.7627 105.8808 105.9836 106.3405 106.3897 106.5036 106.7338 106.8648 106.9097 107.1048 107.3604 107.5199 107.5910 107.7541 107.8342 108.0806 108.3162 108.3858 108.6223 108.8266 108.8707 109.2638 109.3755 109.6654 109.8129 109.8794 109.9783 110.2071 110.3222 110.5850 110.7489 111.0242 111.3011 111.4185 111.6360 111.7636 112.0049 112.1291 112.1726 112.3136 112.4370 112.5734 112.9216 113.0070 113.1027 113.2141 113.4627 113.6306 113.7282 113.9584 114.0396 114.2290 114.5499 114.7140 114.7657 114.9143 115.1535 115.3257 115.3344 115.4802 115.7449 115.8284 116.0453 116.3304 116.3529 116.4706 116.5932 116.9396 117.1765 117.2679 117.3305 117.4582 117.5024 117.7142 117.8553 117.9733 118.0799 118.3407 118.4876 118.5805 118.7878 118.9051 119.0328 119.1542 119.2581 119.3946 119.5714 119.6201 119.7889 120.1022 120.3586 120.4075 120.4918 120.7055 120.8126 120.9098 121.0055 121.2983 121.5018 121.6767 121.9011 122.0739 122.3115 122.5434 122.6222 122.9222 123.0763 123.2137 123.3348 123.6197 123.9527 124.3512 124.5402 124.9786 125.2255 125.4790 125.8270 125.8605 126.3088 126.5074 126.7851 127.0227 127.1626 127.4271 127.6873 128.0468 128.1546 128.5851 128.7913 128.8867 129.0767 129.2067 129.3334 129.4731 129.6314 129.8514 129.9107 130.2876 130.3195 130.4204 130.7131 130.9545 131.1670 131.3392 131.7728 132.3579 132.4841 132.6136 132.8766 133.1512 133.2997 133.4626 133.5373 133.7794 134.1443 134.2619 134.3874 134.5916 134.9382 135.3168 135.4692 135.5124 135.6662 135.8255 136.2286 136.4184 136.7078 136.9483 137.1685 137.2983 137.7489 137.8355 138.2456 138.5068 138.6772 138.8107 139.4389 139.6679 139.8438 140.1883 140.3027 140.8348 141.1639 141.2658 141.5630 141.8071 142.0133 142.4600 142.6869 143.0561 143.3305 143.5691 143.9743 144.1225 144.5784 144.7744 144.9959 145.3023 145.3724 145.7533 146.0057 146.3303 146.3553 146.5100 146.8436 147.2175 147.3465 147.5018 147.5826 147.7026 147.8595 148.0649 148.1552 148.6413 148.8257 149.3745 149.4179 149.5016 149.6976 149.8358 150.0950 150.3177 150.4956 150.8824 151.0270 151.4347 151.7619 151.9196 152.0910 152.4496 152.6210 152.8150 152.9275 153.3665 153.5595 153.7874 154.1653 154.7698 155.0455 155.2088 155.7114 156.1876 156.2770 156.6604 156.7468 157.1936 157.4383 157.6257 157.8360 158.0780 158.5178 158.6839 158.9294 159.0264 159.4066 159.4709 160.0080 160.3618 160.8660 161.4239 161.8042 162.2415 162.5283 162.9715 163.4443 165.1616 165.8475 166.5086 166.8924 167.4691 167.7964 168.9152 169.1384 170.9205 175.9601 176.6550 179.7397 181.8708 183.0298 189.5056 190.6663 191.1151 194.4612 195.1708 197.9427 204.6032 205.3529 207.8225 210.7492 619.1201 620.4413 632.7059 634.7746 635.6674 636.1964 637.0542 637.3845 640.1352 641.2781 642.1832 644.3823 645.8868 647.4192 648.1434 649.4744 650.1156 659.3755 1215.9056 1218.9488 -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 -0.360279 -0.337175 0.350072 0.425807 0.046951 -0.256087 -0.256473 -0.227453 -0.003956 -0.338222 -0.293496 -0.276234 0.014060 0.025152 -0.080820 -0.122472 -0.090189 -0.246635 -0.150312 -0.124885 0.050962 0.086890 0.083213 0.078389 0.094747 0.078402 0.076342 0.034201 0.090558 0.084605 0.105267 0.078637 0.089636 0.088967 0.083816 0.106695 0.064269 0.098444 0.082816 0.110638 0.104352 0.097291 0.106821 0.079196 0.123259 0.124232 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 8.3603 8.3372 5.6499 5.5742 5.9530 6.2561 6.2565 6.2275 6.0040 6.3382 6.2935 6.2762 5.9859 5.9748 6.0808 6.1225 6.0902 6.2466 6.1503 6.1249 0.9490 0.9131 0.9168 0.9216 0.9053 0.9216 0.9237 0.9658 0.9094 0.9154 0.8947 0.9214 0.9104 0.9110 0.9162 0.8933 0.9357 0.9016 0.9172 0.8894 0.8956 0.9027 0.8932 0.9208 0.8767 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 -0.3603 -0.3372 0.3501 0.4258 0.0470 -0.2561 -0.2565 -0.2275 -0.0040 -0.3382 -0.2935 -0.2762 0.0141 0.0252 -0.0808 -0.1225 -0.0902 -0.2466 -0.1503 -0.1249 0.0510 0.0869 0.0832 0.0784 0.0947 0.0784 0.0763 0.0342 0.0906 0.0846 0.1053 0.0786 0.0896 0.0890 0.0838 0.1067 0.0643 0.0984 0.0828 0.1106 0.1044 0.0973 0.1068 0.0792 0.1233 0.1242 2.0980 1.9622 3.7310 3.5869 4.0508 4.0431 3.9985 3.9800 3.7798 3.9471 3.9472 3.9439 3.9364 3.4839 3.8201 3.9049 3.9233 3.9180 3.9997 3.9755 1.0166 1.0410 1.0128 1.0164 1.0114 1.0176 1.0136 1.0235 1.0141 0.9966 1.0079 1.0003 1.0077 1.0045 1.0053 1.0172 1.0072 0.9931 0.9938 1.0077 1.0082 0.9961 1.0079 1.0079 1.0018 0.9998 2.0980 1.9622 3.7310 3.5869 4.0508 4.0431 3.9985 3.9800 3.7798 3.9471 3.9472 3.9439 3.9364 3.4839 3.8201 3.9049 3.9233 3.9180 3.9997 3.9755 1.0166 1.0410 1.0128 1.0164 1.0114 1.0176 1.0136 1.0235 1.0141 0.9966 1.0079 1.0003 1.0077 1.0045 1.0053 1.0172 1.0072 0.9931 0.9938 1.0077 1.0082 0.9961 1.0079 1.0079 1.0018 0.9998 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9799 0.9933 0.9163 0.9582 0.9342 0.9274 0.8831 0.9427 0.9056 0.8278 0.9956 0.9834 1.0377 1.0139 0.9499 1.0112 1.0220 1.0243 0.9998 0.9297 0.9632 1.0206 1.0008 0.9920 1.0179 0.9852 0.9980 0.9956 0.9990 0.9949 0.9834 0.8703 1.0014 1.0354 1.3094 1.3548 1.4491 0.9604 1.4458 0.9828 1.4334 0.9746 0.9925 0.9915 0.9900 1.4481 0.9762 0.9761 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 -0.024774554 -852.125964926755 14.09045 -14.29176 -0.20131 4.94801 -5.00832 -0.06031 -1.02371 1.72650 0.70279 0.73354 1.86450