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 46 N C C C 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 1 2 2 2 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 3 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3/rA:47nNCC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;/rC:-1.2455,-.6183,.3425;-2.6696,-.3568,.2721;-3.0611,.9839,.835;-2.588,2.1969,.2553;-3.025,3.436,.7947;5.3919,-3.0793,-1.0693;-.8774,-1.8138,-.3889;-3.9153,1.0435,1.9043;-1.708,2.2227,-.8526;-.7514,-.6333,1.7009;-3.9054,3.4435,1.9005;-4.3422,2.2717,2.4444;-2.5784,4.6432,.2115;6.1254,-2.7614,.2403;5.766,-2.0437,-2.1369;5.7802,-4.482,-1.5509;.5927,-1.8676,-.6465;-1.3001,3.4076,-1.4001;-1.7386,4.6332,-.8654;3.9485,-3.0275,-.8288;1.3691,-2.9123,-.3525;2.7631,-2.9678,-.6182;-3.257,-1.1361,.7882;-2.9671,-.4023,-.7811;-1.2099,-2.7405,.1117;-1.3947,-1.7849,-1.3547;-4.2746,.1213,2.3456;-1.3336,1.2915,-1.2514;-1.2136,-1.4221,2.3169;-.9422,.3241,2.1835;.3257,-.7967,1.705;-4.2297,4.394,2.3065;-5.0166,2.2779,3.2904;-2.9174,5.5823,.6322;7.2056,-2.7951,.0856;5.8717,-3.4815,1.0182;5.8651,-1.7678,.605;6.8414,-2.0659,-2.3235;5.2548,-2.2462,-3.0781;5.4986,-1.0358,-1.8195;6.857,-4.5354,-1.723;5.5176,-5.2394,-.8124;5.2758,-4.7328,-2.4839;1.0274,-.9889,-1.1112;-.6293,3.4045,-2.2493;-1.4059,5.5638,-1.3059;.9316,-3.7841,.126; 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 1353 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 158 Dim 1032 ENuc 1591.5467148210 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 4.312e-06 Time for diagonalization 0.384 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.174 sec Total time needed 0.563 sec 7 6 6 6 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 1 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3/rA:47nNCC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;/rC:-1.2455,-.6183,.3425;-2.6696,-.3568,.2721;-3.0611,.9839,.835;-2.588,2.1969,.2553;-3.025,3.436,.7947;5.3919,-3.0793,-1.0693;-.8774,-1.8138,-.3889;-3.9153,1.0435,1.9043;-1.708,2.2227,-.8526;-.7514,-.6333,1.7009;-3.9054,3.4435,1.9006;-4.3422,2.2717,2.4444;-2.5784,4.6432,.2115;6.1254,-2.7614,.2403;5.766,-2.0437,-2.1369;5.7802,-4.482,-1.5509;.5927,-1.8676,-.6465;-1.3001,3.4076,-1.4001;-1.7386,4.6332,-.8654;3.9485,-3.0275,-.8288;1.3691,-2.9123,-.3525;2.7631,-2.9678,-.6182;-3.257,-1.1361,.7882;-2.9671,-.4023,-.7811;-1.2099,-2.7405,.1117;-1.3947,-1.7849,-1.3547;-4.2746,.1213,2.3456;-1.3336,1.2915,-1.2514;-1.2136,-1.4221,2.3169;-.9422,.3241,2.1836;.3257,-.7967,1.705;-4.2297,4.394,2.3065;-5.0166,2.2779,3.2904;-2.9174,5.5823,.6322;7.2056,-2.7951,.0856;5.8717,-3.4815,1.0182;5.8651,-1.7678,.605;6.8414,-2.0659,-2.3235;5.2548,-2.2462,-3.0781;5.4986,-1.0358,-1.8195;6.857,-4.5354,-1.723;5.5176,-5.2394,-.8124;5.2758,-4.7328,-2.4839;1.0274,-.9889,-1.1112;-.6293,3.4045,-2.2493;-1.4059,5.5638,-1.3059;.9316,-3.7841,.126; 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 4 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3/rA:47nNCC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;/rC:-1.2455,-.6183,.3425;-2.6696,-.3568,.2721;-3.0611,.9839,.835;-2.588,2.1969,.2553;-3.025,3.436,.7947;5.3919,-3.0793,-1.0693;-.8774,-1.8138,-.3889;-3.9153,1.0435,1.9043;-1.708,2.2227,-.8526;-.7514,-.6333,1.7009;-3.9054,3.4435,1.9005;-4.3422,2.2717,2.4444;-2.5784,4.6432,.2115;6.1254,-2.7614,.2403;5.766,-2.0437,-2.1369;5.7802,-4.482,-1.5509;.5927,-1.8676,-.6465;-1.3001,3.4076,-1.4001;-1.7386,4.6332,-.8654;3.9485,-3.0275,-.8288;1.3691,-2.9123,-.3525;2.7631,-2.9678,-.6182;-3.257,-1.1361,.7882;-2.9671,-.4023,-.7811;-1.2099,-2.7405,.1117;-1.3947,-1.7849,-1.3547;-4.2746,.1213,2.3456;-1.3336,1.2915,-1.2514;-1.2136,-1.4221,2.3169;-.9422,.3241,2.1835;.3257,-.7967,1.705;-4.2297,4.394,2.3065;-5.0166,2.2779,3.2904;-2.9174,5.5823,.6322;7.2056,-2.7951,.0856;5.8717,-3.4815,1.0182;5.8651,-1.7678,.605;6.8414,-2.0659,-2.3235;5.2548,-2.2462,-3.0781;5.4986,-1.0358,-1.8195;6.857,-4.5354,-1.723;5.5176,-5.2394,-.8124;5.2758,-4.7328,-2.4839;1.0274,-.9889,-1.1112;-.6293,3.4045,-2.2493;-1.4059,5.5638,-1.3059;.9316,-3.7841,.126; -870.02517654 1591.54671482 -2461.57189136 -4334.83545021 1873.26355884 -1735.91680393 865.89162739 2.00477375 79.000060684518 79.000060684518 158.000121369036 -88.996184097632 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 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -392.3401 -280.5882 -280.4518 -280.4118 -280.1306 -279.9488 -279.9396 -279.9273 -279.8728 -279.8713 -279.7206 -279.7023 -279.6925 -279.6854 -279.6720 -279.6429 -279.5773 -279.4184 -279.3768 -279.3734 -279.3730 -279.3463 -28.7054 -27.1414 -25.9989 -25.7083 -25.2126 -24.5149 -23.3502 -23.3423 -22.9936 -22.2607 -21.9039 -21.9013 -21.8317 -20.1584 -19.8067 -19.6705 -19.0869 -18.5252 -18.3979 -16.9102 -16.7322 -16.5831 -16.3364 -15.9688 -15.8394 -15.6005 -15.1683 -14.8550 -14.8541 -14.7552 -14.4326 -14.1160 -13.9769 -13.6440 -13.5337 -13.4635 -13.4173 -13.3874 -12.9956 -12.7525 -12.6656 -12.5863 -12.5030 -12.4226 -12.2400 -11.9549 -11.8645 -11.6765 -11.6037 -11.3477 -11.2534 -10.1854 -9.5291 -8.9438 -8.5860 -8.4890 -8.0477 0.6616 1.4047 1.4935 2.7266 2.9211 3.1383 3.4161 3.6473 3.7741 4.0964 4.1823 4.3239 4.4211 4.5212 4.5754 4.7043 4.7690 4.8471 4.9654 5.0078 5.0224 5.1383 5.2460 5.2919 5.4083 5.5392 5.6475 5.8766 5.9145 6.0807 6.1734 6.5019 6.5257 6.5448 6.6228 6.7203 6.8608 6.9175 6.9967 7.0179 7.0892 7.2846 7.4404 7.6696 7.7581 8.0220 8.0523 8.0962 8.1822 8.4172 8.6069 8.6789 8.7910 8.9398 9.0356 9.2426 9.3431 9.4698 9.6380 9.7208 9.7566 9.9383 9.9962 10.1359 10.2967 10.3550 10.4744 10.5273 10.6414 10.7649 10.8481 10.9897 11.0266 11.2774 11.3961 11.4893 11.7551 11.8107 11.8892 12.0223 12.1399 12.2313 12.3085 12.4017 12.4686 12.5186 12.6644 12.7594 12.9220 13.0263 13.1010 13.2491 13.3387 13.5429 13.6656 13.7230 13.7575 13.8049 13.8555 13.9997 14.0306 14.1490 14.1587 14.3703 14.4309 14.4649 14.5365 14.5557 14.5979 14.6709 14.7593 14.8269 14.9277 15.0775 15.1888 15.2910 15.3364 15.3996 15.4933 15.5860 15.7042 15.8241 15.9768 16.1082 16.1811 16.2766 16.3517 16.6704 16.7526 16.9250 17.1025 17.2695 17.5407 17.6478 17.8203 18.1022 18.1616 18.1990 18.2538 18.6437 18.7781 18.8944 18.9338 19.1745 19.2440 19.4663 19.8061 19.8793 20.0420 20.1831 20.3050 20.5191 20.7932 20.8063 20.9265 21.0238 21.0558 21.3716 21.4497 21.6371 21.7614 21.8933 21.9725 22.1472 22.3134 22.4568 22.4823 22.6465 22.8076 22.9551 23.0698 23.1702 23.3714 23.5535 23.5965 23.9078 24.0159 24.1845 24.1981 24.3819 24.4133 24.5765 24.8935 25.0737 25.2488 25.4426 25.4784 25.6106 25.8923 25.9637 26.3747 26.5195 26.6734 26.8402 26.8761 26.9939 27.1896 27.3576 27.4577 27.6296 27.8169 27.8395 28.0186 28.2588 28.3790 28.4198 28.5694 28.6519 28.7860 28.8885 28.9430 29.0714 29.3185 29.3625 29.3909 29.4797 29.7038 29.8950 30.3433 30.4551 30.6045 30.7574 30.8165 30.8762 30.9695 31.2160 31.3664 31.4997 31.7073 31.8037 32.0299 32.3511 32.3888 32.6475 32.7583 32.8493 32.9332 32.9786 33.1721 33.2922 33.6121 33.7091 33.8436 34.0294 34.0903 34.3345 34.4649 34.4977 34.6135 34.6785 34.8888 35.0430 35.3701 35.4113 35.5791 35.6561 35.8206 35.9511 36.0601 36.0863 36.4035 36.5379 36.6392 36.7105 36.9886 37.0368 37.2437 37.3031 37.4340 37.6092 37.9828 37.9945 38.0111 38.0848 38.3068 38.4289 38.5940 38.8060 38.8461 39.0403 39.1932 39.2813 39.4349 39.5081 39.7321 39.9922 40.1282 40.2216 40.4455 40.5279 40.6829 40.8641 41.0173 41.3238 41.3691 41.5411 41.6683 41.7178 41.8589 41.9427 42.0346 42.1462 42.3183 42.4194 42.4874 42.5164 42.6497 42.8441 42.9623 43.0421 43.2696 43.5003 43.5931 43.6824 43.8329 44.0258 44.1825 44.2136 44.2837 44.4240 44.6285 44.7212 44.8744 44.9739 45.2766 45.3650 45.4998 45.6310 45.9214 46.0170 46.1083 46.5325 46.6444 46.6625 46.8521 47.0352 47.1409 47.3862 47.4236 47.7251 47.7717 48.1291 48.3247 48.4458 48.5364 48.7746 48.9778 49.1049 49.2782 49.3196 49.7492 50.0147 50.1831 50.2298 50.5696 50.7132 51.1365 51.1555 51.4485 51.6660 51.8563 52.0215 52.1558 52.5111 52.7701 53.1388 53.6579 53.7079 53.9587 54.0552 54.3263 54.5369 54.7336 54.8323 55.1588 55.5380 56.0124 56.1747 56.3381 56.6729 57.3048 57.6190 57.9259 58.2155 58.3477 58.4401 58.6495 58.7997 59.0179 59.0992 59.3573 59.6433 59.9010 60.3330 60.3929 60.8367 61.1482 61.2402 61.7759 62.1821 62.4127 62.4840 62.5421 62.8313 63.4037 63.9099 64.0586 64.1917 64.2694 64.9802 65.2914 65.8592 66.1624 66.3373 66.7665 66.7955 67.3931 67.5603 67.8047 68.3041 68.9071 68.9832 69.0680 69.2620 69.6155 69.9711 70.1834 70.3876 70.5485 70.9101 70.9895 71.2254 71.3632 71.5134 71.7927 71.9175 72.5169 72.6727 72.9041 73.2774 73.3936 73.7017 73.8575 74.3249 74.5712 74.7540 74.8337 75.0903 75.3578 75.4967 75.7837 75.8450 76.0569 76.1760 76.2455 76.3497 76.6417 76.7922 77.1411 77.2555 77.3110 77.4485 77.6516 77.7000 77.7710 77.9558 78.0472 78.1829 78.8506 78.9258 79.0367 79.0533 79.1025 79.2781 79.4353 79.5228 79.6256 79.6851 79.8123 79.8283 80.0014 80.2806 80.5521 80.6111 80.6801 80.7222 81.0230 81.2314 81.2827 81.5064 81.6421 81.8384 81.9101 82.0675 82.3159 82.3981 82.4777 82.7373 82.9348 83.1223 83.3476 83.3654 83.4880 83.5272 83.5635 83.6710 83.7928 83.9968 84.0913 84.2448 84.3560 84.4309 84.5062 84.6116 84.7886 84.9201 84.9575 85.1931 85.3944 85.4625 85.5447 85.6840 85.7447 85.9302 86.1308 86.2277 86.3052 86.4422 86.4727 86.5634 86.6301 86.7197 86.9181 86.9743 87.1857 87.1973 87.3779 87.6190 87.7730 87.9243 88.0691 88.3380 88.4208 88.6768 88.7744 88.8672 89.0988 89.1952 89.3722 89.5006 89.6761 89.7932 90.0522 90.1244 90.1754 90.4214 90.6042 90.7553 90.9856 91.2097 91.2715 91.3624 91.7171 91.7597 91.9316 92.1024 92.1793 92.2461 92.2592 92.4728 92.6208 92.7362 92.9053 93.0540 93.1559 93.4058 93.5963 93.7270 93.7994 93.8927 93.9341 94.0351 94.2276 94.4031 94.5957 94.7020 94.8119 94.9348 95.0015 95.0590 95.2817 95.5038 95.6286 95.8886 96.0606 96.0898 96.1676 96.2452 96.3516 96.5968 96.6782 96.7833 96.9111 97.2607 97.3207 97.4508 97.6305 97.9158 98.0059 98.4126 98.4411 98.5587 98.6860 98.9456 99.0105 99.0695 99.2290 99.5179 99.6482 99.8243 99.8943 100.1433 100.1498 100.3919 100.4560 100.5021 100.6507 100.8800 100.9469 101.1691 101.3333 101.6112 101.7663 101.9585 102.0432 102.3688 102.4582 102.6730 102.8483 103.1537 103.2720 103.4286 103.5555 103.6071 103.8510 103.9381 104.0012 104.2406 104.3568 104.6351 104.7631 104.9466 105.0752 105.2425 105.3804 105.5176 105.6848 105.9085 105.9218 106.1484 106.3958 106.6042 106.6384 106.8000 107.0263 107.0868 107.3932 107.6756 107.8722 107.9948 108.1005 108.4041 108.5044 108.7754 108.9726 109.2474 109.4368 109.6443 109.7375 109.9053 110.0584 110.1482 110.3119 110.4362 110.4641 110.5699 110.7774 110.8891 111.0401 111.2658 111.4351 111.6269 111.7946 111.8662 112.2213 112.5225 112.6304 112.8991 112.9736 113.1198 113.4777 113.6128 113.8493 113.9798 114.0193 114.1608 114.3460 114.3908 114.6014 114.8192 115.0520 115.1059 115.2299 115.2958 115.3298 115.5502 115.6757 115.7796 115.8911 115.9315 116.2560 116.2994 116.5182 116.5415 116.6089 116.7565 116.8573 116.9875 117.1950 117.2194 117.5157 117.5635 117.6876 117.7720 117.8773 118.0111 118.1863 118.2689 118.5035 118.6473 118.8614 119.0309 119.2740 119.3268 119.6644 119.7857 120.0064 120.3685 120.4705 120.6182 120.6648 120.8543 121.0227 121.0802 121.1272 121.1988 121.4384 121.6661 122.0303 122.2193 122.3966 122.8248 123.1498 123.2465 123.4742 123.5971 123.8247 123.8994 124.1684 124.3165 124.5612 124.6562 125.0365 125.2813 125.5176 125.7054 125.9883 126.2293 126.5752 126.9450 127.1743 127.4290 127.8982 128.0829 128.3500 128.6696 128.8024 128.9499 129.2144 129.6310 129.6909 129.9168 130.0727 130.2736 130.4111 130.5417 130.6146 130.8395 131.1098 131.3656 131.5454 131.5804 131.9077 131.9828 132.1308 132.5697 132.7235 132.8619 133.0441 133.1001 133.2698 133.6105 133.7392 133.8287 133.9329 134.1473 134.5968 134.9453 135.1790 135.2921 135.4243 135.4750 135.8899 136.4447 136.8171 137.2334 137.6788 137.9604 138.0109 138.2149 138.6598 138.7999 139.7827 140.1548 140.3029 140.8302 140.9403 141.1394 141.7092 141.9674 142.3625 142.6647 142.6839 142.8034 143.2526 143.7403 143.8104 144.0728 144.4182 144.6232 144.8128 144.9647 145.0589 145.3462 145.5291 145.5626 145.7755 146.1472 146.4607 146.5677 147.0546 147.2489 147.4379 147.5026 147.8126 147.9355 148.0904 148.1752 148.2668 148.3419 148.6347 148.7731 149.0402 149.2335 149.6877 149.7790 149.8274 149.9148 150.0619 150.1544 150.2683 150.6803 150.9193 151.2876 151.5081 152.0643 152.3925 152.5319 153.4594 153.7453 154.1275 154.4739 154.6643 154.9833 155.3188 155.5578 156.0378 156.2768 156.5094 156.6303 156.7101 157.2125 157.3979 157.8007 157.9493 158.0048 158.1983 158.2928 158.3725 158.8462 159.1756 159.8956 160.0141 160.1786 160.3976 160.9256 162.1075 162.6674 163.2297 163.9426 165.5411 166.9315 167.1597 167.8550 168.9647 169.8623 170.8031 171.3247 172.9391 178.3990 188.3488 616.9319 625.2088 626.9659 631.7128 633.1610 633.9972 635.5131 636.6806 637.2861 638.9530 639.8726 640.9691 643.4276 645.9769 646.0928 648.5930 648.6976 651.1653 651.3579 664.6645 665.8109 898.9014 -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 46 N C C C 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 -0.188149 -0.087898 0.053989 -0.089371 -0.026183 -0.001654 -0.050284 -0.079492 -0.167174 -0.193419 -0.103928 -0.123428 -0.067643 -0.260286 -0.261394 -0.260893 -0.120424 -0.127001 -0.118607 -0.251785 -0.185207 0.254619 0.083693 0.109878 0.077803 0.087486 0.099066 0.111048 0.070173 0.105985 0.106083 0.106627 0.121573 0.105440 0.083565 0.093972 0.095679 0.084185 0.094356 0.093638 0.084097 0.093508 0.094964 0.113952 0.120094 0.121928 0.096821 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 N C C C 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 7.1881 6.0879 5.9460 6.0894 6.0262 6.0017 6.0503 6.0795 6.1672 6.1934 6.1039 6.1234 6.0676 6.2603 6.2614 6.2609 6.1204 6.1270 6.1186 6.2518 6.1852 5.7454 0.9163 0.8901 0.9222 0.9125 0.9009 0.8890 0.9298 0.8940 0.8939 0.8934 0.8784 0.8946 0.9164 0.9060 0.9043 0.9158 0.9056 0.9064 0.9159 0.9065 0.9050 0.8860 0.8799 0.8781 0.9032 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.1881 -0.0879 0.0540 -0.0894 -0.0262 -0.0017 -0.0503 -0.0795 -0.1672 -0.1934 -0.1039 -0.1234 -0.0676 -0.2603 -0.2614 -0.2609 -0.1204 -0.1270 -0.1186 -0.2518 -0.1852 0.2546 0.0837 0.1099 0.0778 0.0875 0.0991 0.1110 0.0702 0.1060 0.1061 0.1066 0.1216 0.1054 0.0836 0.0940 0.0957 0.0842 0.0944 0.0936 0.0841 0.0935 0.0950 0.1140 0.1201 0.1219 0.0968 2.7964 3.7857 3.5397 3.9560 3.9489 4.1311 3.9065 3.9335 3.9946 3.9568 3.9737 3.9915 3.9237 3.9029 3.9022 3.9032 3.9015 3.9942 3.9651 3.9791 4.0710 3.6760 1.0138 0.9951 1.0150 1.0009 1.0192 1.0437 1.0065 0.9948 0.9993 1.0141 1.0028 1.0142 1.0066 1.0097 1.0092 1.0066 1.0095 1.0099 1.0064 1.0096 1.0095 1.0229 1.0032 1.0008 1.0128 2.7964 3.7857 3.5397 3.9560 3.9489 4.1311 3.9065 3.9335 3.9946 3.9568 3.9737 3.9915 3.9237 3.9029 3.9022 3.9032 3.9015 3.9942 3.9651 3.9791 4.0710 3.6760 1.0138 0.9951 1.0150 1.0009 1.0192 1.0437 1.0065 0.9948 0.9993 1.0141 1.0028 1.0142 1.0066 1.0097 1.0092 1.0066 1.0095 1.0099 1.0064 1.0096 1.0095 1.0229 1.0032 1.0008 1.0128 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8756 0.9188 0.9458 0.8689 0.9841 1.0257 1.1724 1.5249 1.3532 1.2836 1.2466 1.2719 0.9648 0.9596 0.9638 1.3531 -0.2418 0.9767 0.9877 0.9837 1.3144 0.9664 1.6212 0.9384 0.9796 0.9853 0.9839 1.6027 0.9539 0.9768 1.5828 0.9577 0.9920 0.9855 0.9858 0.9923 0.9865 0.9864 0.9924 0.9857 0.9864 1.8973 0.9726 1.2940 0.9763 0.9761 2.7087 1.1628 0.9479 0 1 0 6 0 9 1 2 1 22 1 23 2 3 2 7 3 4 3 8 4 10 4 12 5 13 5 14 5 15 5 19 5 21 6 16 6 24 6 25 7 11 7 26 8 17 8 27 9 28 9 29 9 30 10 11 10 31 11 32 12 18 12 33 13 34 13 35 13 36 14 37 14 38 14 39 15 40 15 41 15 42 16 20 16 43 17 18 17 44 18 45 19 21 20 21 20 46 -0.019416416 -870.044592959488 24.10639 -24.01184 0.09455 -16.98884 16.82912 -0.15971 -2.62006 2.68193 0.06187 0.19564 0.49729