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 47 O O O 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 H 1 1 1 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 3 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.1177,.675,.2118;1.3047,.6574,-1.5129;-3.594,-2.0304,-1.0751;3.4864,1.3163,.6214;3.4156,-.1695,.5494;2.1334,.643,.74;3.8464,2.1254,-.6001;4.0094,1.9197,1.9049;3.7065,-.9204,-.6966;1.1141,.6675,-.3267;3.1926,-2.1078,-1.0151;-1.2171,.6211,-.6931;2.1833,-2.8224,-.1706;3.5772,-2.811,-2.2808;-1.5112,-.7838,-1.2108;-2.4507,1.0238,.0717;-3.4256,.1108,-.0262;-2.9503,-1.0484,-.8067;-2.4881,2.3211,.7928;-4.7993,.1576,.5655;-4.7772,-.1146,2.0402;-5.2499,.7066,2.9678;3.7091,-.6862,1.4602;1.7137,.6217,1.7392;3.4413,3.1357,-.5183;4.9324,2.2138,-.6733;3.4785,1.6974,-1.5278;5.0978,1.9986,1.8744;3.6074,2.9222,2.061;3.7482,1.3179,2.7766;4.4151,-.4675,-1.3822;-1.0427,1.3207,-1.5168;2.5497,-3.8077,.1282;1.2659,-2.9966,-.74;1.9152,-2.277,.7326;4.3082,-2.2457,-2.8572;2.7029,-2.9727,-2.9157;4.0009,-3.7967,-2.0736;-.8595,-1.5283,-.748;-1.3857,-.8792,-2.2893;-2.1635,3.1366,.1425;-3.4809,2.5531,1.1721;-1.8033,2.304,1.6429;-5.4135,-.5965,.0655;-5.268,1.1261,.3735;-4.3339,-1.0597,2.3387;-5.2088,.4583,4.0194;-5.7012,1.6585,2.7119; 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 1364 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 1046 ENuc 1826.8750584300 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 1 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 1.590e-05 Time for diagonalization 1.460 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.701 sec Total time needed 3.401 sec 8 8 8 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 1 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.1177,.675,.2118;1.3047,.6574,-1.5129;-3.594,-2.0304,-1.0751;3.4864,1.3163,.6214;3.4156,-.1695,.5494;2.1334,.643,.74;3.8464,2.1254,-.6001;4.0094,1.9197,1.9049;3.7065,-.9204,-.6966;1.1141,.6675,-.3267;3.1926,-2.1078,-1.0151;-1.2171,.6211,-.6931;2.1832,-2.8224,-.1706;3.5772,-2.811,-2.2808;-1.5112,-.7838,-1.2108;-2.4507,1.0238,.0717;-3.4256,.1108,-.0262;-2.9503,-1.0484,-.8067;-2.4881,2.3211,.7928;-4.7993,.1576,.5655;-4.7772,-.1146,2.0402;-5.2499,.7066,2.9678;3.7091,-.6862,1.4602;1.7137,.6217,1.7392;3.4413,3.1357,-.5183;4.9324,2.2138,-.6733;3.4785,1.6974,-1.5278;5.0978,1.9986,1.8744;3.6074,2.9222,2.061;3.7482,1.3179,2.7766;4.4151,-.4675,-1.3822;-1.0427,1.3207,-1.5168;2.5497,-3.8077,.1282;1.2659,-2.9966,-.74;1.9152,-2.277,.7326;4.3082,-2.2457,-2.8572;2.7029,-2.9727,-2.9157;4.0009,-3.7967,-2.0736;-.8595,-1.5283,-.748;-1.3857,-.8792,-2.2893;-2.1635,3.1366,.1425;-3.4809,2.5531,1.1721;-1.8033,2.304,1.6429;-5.4135,-.5965,.0655;-5.268,1.1261,.3735;-4.3339,-1.0597,2.3387;-5.2088,.4583,4.0194;-5.7012,1.6585,2.7119; 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 4 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.1177,.675,.2118;1.3047,.6574,-1.5129;-3.594,-2.0304,-1.0751;3.4864,1.3163,.6214;3.4156,-.1695,.5494;2.1334,.643,.74;3.8464,2.1254,-.6001;4.0094,1.9197,1.9049;3.7065,-.9204,-.6966;1.1141,.6675,-.3267;3.1926,-2.1078,-1.0151;-1.2171,.6211,-.6931;2.1833,-2.8224,-.1706;3.5772,-2.811,-2.2808;-1.5112,-.7838,-1.2108;-2.4507,1.0238,.0717;-3.4256,.1108,-.0262;-2.9503,-1.0484,-.8067;-2.4881,2.3211,.7928;-4.7993,.1576,.5655;-4.7772,-.1146,2.0402;-5.2499,.7066,2.9678;3.7091,-.6862,1.4602;1.7137,.6217,1.7392;3.4413,3.1357,-.5183;4.9324,2.2138,-.6733;3.4785,1.6974,-1.5278;5.0978,1.9986,1.8744;3.6074,2.9222,2.061;3.7482,1.3179,2.7766;4.4151,-.4675,-1.3822;-1.0427,1.3207,-1.5168;2.5497,-3.8077,.1282;1.2659,-2.9966,-.74;1.9152,-2.277,.7326;4.3082,-2.2457,-2.8572;2.7029,-2.9727,-2.9157;4.0009,-3.7967,-2.0736;-.8595,-1.5283,-.748;-1.3857,-.8792,-2.2893;-2.1635,3.1366,.1425;-3.4809,2.5531,1.1721;-1.8033,2.304,1.6429;-5.4135,-.5965,.0655;-5.268,1.1261,.3735;-4.3339,-1.0597,2.3387;-5.2088,.4583,4.0194;-5.7012,1.6585,2.7119; -965.40251359 1826.87505843 -2792.27757202 -4939.98764630 2147.71007428 -1926.44561724 961.04310365 2.00453612 82.000007923755 82.000007923755 164.000015847510 -95.137192791715 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 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.6796 -522.8958 -522.8622 -283.2189 -281.9712 -281.6802 -280.6258 -280.4693 -280.1821 -280.1732 -280.0454 -279.9339 -279.9269 -279.8964 -279.8685 -279.7850 -279.5780 -279.4993 -279.4287 -279.3282 -279.3256 -279.3121 -33.5995 -31.5399 -31.0423 -27.5475 -27.0115 -25.2776 -25.1719 -24.0049 -23.6032 -23.2358 -22.4857 -22.1365 -21.9788 -21.6585 -21.4094 -20.2119 -18.7421 -18.3834 -18.2362 -18.0466 -17.3701 -17.1054 -16.5146 -16.2494 -15.9744 -15.7284 -15.5998 -15.2755 -15.1470 -15.0205 -14.8130 -14.6574 -14.5299 -14.4866 -14.2933 -14.2172 -14.0024 -13.9466 -13.4719 -13.3619 -13.2861 -13.2142 -13.0947 -12.9463 -12.6872 -12.6030 -12.5642 -12.5073 -12.2606 -12.2174 -11.9985 -11.5977 -11.1540 -10.7325 -10.3533 -10.2267 -9.9096 -9.5117 -9.2591 -8.6966 0.7093 1.9186 2.2154 2.6429 2.9456 3.1849 3.3037 3.4149 3.6809 3.8901 4.0891 4.1517 4.3976 4.4170 4.5104 4.6926 4.8012 4.8604 4.9236 5.0912 5.1606 5.2674 5.3849 5.4462 5.6012 5.6685 5.9464 6.0023 6.0882 6.1277 6.2701 6.3125 6.4331 6.4975 6.6109 6.6365 6.6807 6.8164 6.9562 6.9947 7.0901 7.4559 7.5744 7.6754 7.7015 7.8532 7.9235 8.0364 8.0451 8.2254 8.5053 8.6632 8.8401 8.9671 9.1318 9.1725 9.3087 9.5925 9.7629 9.8905 9.9361 10.0394 10.2788 10.3781 10.5962 10.6906 10.7955 10.9792 11.1507 11.2137 11.2265 11.3797 11.5457 11.6566 11.7511 11.9177 12.0362 12.1838 12.2630 12.3313 12.4093 12.5757 12.6881 12.8879 12.9048 12.9904 13.1248 13.1750 13.2821 13.3875 13.4444 13.5541 13.5653 13.7000 13.8757 13.9086 14.0302 14.0710 14.1727 14.2669 14.3893 14.4563 14.5106 14.5845 14.6306 14.7046 14.8396 14.9931 15.0287 15.1295 15.1566 15.1983 15.2666 15.3670 15.4133 15.5256 15.6576 15.7655 15.8396 15.9027 16.0501 16.0716 16.3173 16.4061 16.5540 16.6691 16.7366 16.7553 16.9571 17.0923 17.2641 17.3194 17.4368 17.6483 17.7305 17.8275 17.9681 18.2908 18.3704 18.3940 18.6294 18.7929 18.9586 19.2086 19.3191 19.5604 19.7272 19.7378 20.0239 20.0454 20.1914 20.3620 20.4615 20.5279 20.7728 21.0525 21.1276 21.4015 21.7202 21.9236 22.0408 22.2705 22.4806 22.7912 22.9988 23.0332 23.2422 23.4503 23.6318 23.7055 24.0068 24.2545 24.3973 24.6323 24.7162 24.9565 25.1148 25.2404 25.4286 25.7481 25.8681 26.0253 26.2322 26.3343 26.4446 26.5950 26.7925 27.0314 27.1218 27.2761 27.4692 27.4868 27.6838 27.9257 27.9488 28.1802 28.3504 28.4312 28.4741 28.5664 28.8416 28.8888 28.9586 29.2082 29.2824 29.3226 29.3946 29.6408 29.7289 29.9044 29.9400 29.9591 30.2420 30.3595 30.4395 30.5030 30.7482 30.7957 30.9239 31.0691 31.2611 31.4260 31.5394 31.7408 31.8399 31.9695 32.0229 32.0539 32.1538 32.2477 32.4766 32.5503 32.6505 32.6928 32.9508 33.1202 33.2672 33.3469 33.5060 33.6580 33.7556 33.8940 34.1221 34.2079 34.4896 34.5912 35.0423 35.0785 35.1887 35.3665 35.4782 35.6977 36.0486 36.1585 36.2724 36.4128 36.5185 36.6992 36.7799 36.8873 37.0918 37.1335 37.1665 37.4634 37.5270 37.6443 37.8778 38.0345 38.2412 38.3975 38.6318 38.7324 39.0250 39.0757 39.1105 39.4515 39.5446 39.7750 39.8081 39.9464 40.0635 40.2211 40.3938 40.4582 40.7548 40.8993 41.0215 41.1342 41.2551 41.3727 41.5169 41.5494 41.7385 41.7947 41.8855 42.0096 42.1836 42.3182 42.3822 42.4569 42.6107 42.7490 42.9048 43.0081 43.0489 43.1983 43.2083 43.3784 43.4471 43.4843 43.7816 43.8204 43.8776 44.1928 44.2462 44.4226 44.5087 44.6036 44.7869 44.9959 45.0170 45.1216 45.3082 45.3378 45.6384 45.6870 45.8667 45.9309 46.1585 46.1988 46.5153 46.6347 46.8801 46.9936 47.2374 47.3709 47.5063 47.7746 47.9744 48.1474 48.3048 48.6612 48.7842 49.3365 49.4601 49.7048 49.8440 50.0332 50.1533 50.4686 50.6847 50.9680 51.4305 51.4929 51.6796 51.9734 52.1785 52.7746 52.9217 53.1007 53.3619 53.5363 54.0218 54.0902 54.2368 54.6196 54.9964 55.5994 55.8308 56.2632 56.5198 56.6516 57.2128 57.2989 57.4153 57.6996 58.0779 58.1631 58.4592 58.7538 58.9424 59.3886 59.4275 59.8229 60.0178 60.4920 60.6995 60.9689 61.2887 61.3820 61.6550 61.9345 62.0656 62.4590 62.7058 62.8328 62.9751 63.0728 63.4297 64.2206 64.3907 64.6142 64.8947 65.3249 65.3409 65.6062 66.0217 66.3889 66.8131 67.3947 67.5507 67.6441 67.9338 68.5293 68.8848 69.0981 69.1993 69.8457 69.9343 70.4615 70.5623 70.8011 70.9516 71.1598 71.4182 71.6498 71.7164 71.9108 72.0385 72.3066 72.5339 72.6669 72.8379 73.0417 73.2241 73.3961 73.5951 73.8870 74.0270 74.3439 74.4531 74.6503 74.7192 75.0525 75.1997 75.5849 75.6758 75.8134 75.9458 76.3451 76.6199 76.6920 76.7928 77.0639 77.1615 77.3907 77.5075 77.7816 77.8329 78.1556 78.2212 78.3792 78.5475 78.6726 78.8246 79.0382 79.0883 79.2897 79.3616 79.4669 79.6290 79.7888 79.8067 79.9764 80.1118 80.4344 80.5468 80.6920 80.7641 80.9034 80.9359 81.1627 81.2683 81.3053 81.5474 81.5691 81.8467 81.9763 82.0883 82.3247 82.4622 82.6910 82.8086 83.0342 83.1120 83.2456 83.3986 83.4841 83.7041 83.9138 84.0949 84.1610 84.2807 84.4428 84.5029 84.6841 84.7839 84.8228 85.0069 85.1016 85.1936 85.3975 85.6750 85.9150 86.1529 86.1931 86.2778 86.4168 86.4385 86.5117 86.6213 86.8341 87.0205 87.1089 87.3141 87.3820 87.6616 87.7153 87.8843 88.0703 88.1857 88.4324 88.4980 88.8336 88.9053 88.9670 89.0989 89.1497 89.5528 89.7325 89.7619 89.9358 90.1194 90.3343 90.4844 90.6586 90.7663 90.9291 91.0714 91.2386 91.3173 91.4633 91.6214 91.7041 91.7693 92.1086 92.2304 92.3304 92.4068 92.6417 92.7218 92.9329 93.1488 93.3318 93.5573 93.6800 93.7943 93.8157 93.9811 94.1167 94.2843 94.4633 94.5146 94.6350 94.7998 94.8809 95.0653 95.1576 95.2905 95.4721 95.5422 95.7131 95.8514 95.9869 96.2018 96.3605 96.5268 96.8035 96.9245 96.9358 97.1137 97.3299 97.4702 97.5947 97.7199 97.8449 97.9159 98.2022 98.3204 98.4224 98.6893 98.7647 98.9851 99.1167 99.2147 99.4198 99.5811 99.7334 99.9352 99.9844 100.2212 100.3652 100.4834 100.5423 100.7964 100.9202 101.0032 101.0957 101.3162 101.4320 101.6972 101.9187 102.0246 102.2016 102.4116 102.4941 102.5400 102.7260 103.0622 103.1783 103.3452 103.4252 103.6966 103.7377 103.8992 104.2611 104.2682 104.3853 104.6147 104.9379 105.1426 105.2791 105.4472 105.6012 105.7871 106.1621 106.3126 106.4223 106.4908 106.7846 107.0230 107.1099 107.1453 107.5830 107.8890 107.9406 108.1116 108.2326 108.2639 108.4953 108.6879 108.8980 108.9305 109.1498 109.2111 109.4074 109.5574 109.7483 109.8287 109.9480 110.0400 110.2615 110.4343 110.5081 110.5651 110.6010 110.8841 110.9659 111.0596 111.2785 111.4599 111.5652 111.7103 111.8649 112.0783 112.2370 112.4964 112.5798 112.6940 112.7306 113.0385 113.1326 113.2588 113.5842 113.6779 113.7914 113.9048 114.0978 114.1875 114.2756 114.4603 114.8221 114.9965 115.1291 115.2773 115.3911 115.5256 115.5859 115.7187 115.7744 115.9234 116.1144 116.3244 116.4084 116.4641 116.5895 116.6536 116.7933 116.9727 117.2220 117.2600 117.3115 117.4544 117.6001 117.9038 118.0826 118.2786 118.3907 118.4389 118.7397 118.8512 118.9530 119.1470 119.3857 119.6268 119.7372 119.9534 120.4221 120.5789 120.8583 120.9793 121.0147 121.1253 121.5582 121.8672 122.0290 122.2287 122.2917 122.4301 122.5431 122.7258 123.2380 123.3067 123.5809 123.6211 123.9004 124.0649 124.1822 124.6099 124.9161 125.1408 125.5341 125.6220 125.8553 126.2557 126.5642 126.6577 127.1254 127.2257 127.5196 127.6083 127.6891 128.5136 128.6794 128.9211 128.9730 129.2088 129.2841 129.6405 129.7402 129.9701 130.0603 130.2593 130.4014 130.4243 130.6903 130.9391 131.1114 131.4003 131.5264 131.8607 132.2085 132.3247 132.4288 132.7953 133.0945 133.3124 133.5791 133.7847 133.9063 134.1600 134.2860 134.4898 134.8398 135.0793 135.4849 135.5915 136.0709 136.5064 136.6976 137.1182 137.2722 137.5048 137.7851 138.0447 138.4357 138.6902 139.0631 139.1992 139.4598 139.7911 140.2192 140.5019 140.6949 140.9435 141.2116 141.3394 141.3620 141.8557 142.0678 142.1812 142.2798 142.7390 142.8698 143.0772 143.5192 143.8312 143.9580 144.3914 144.6062 144.6701 144.9061 145.0575 145.1145 145.1641 145.5679 145.6799 145.7270 145.9475 146.0318 146.1022 146.5250 146.7072 146.8873 147.1474 147.2509 147.8230 147.9024 148.1093 148.4654 148.7195 148.8622 149.0770 149.0898 149.3030 149.4313 149.5736 149.8103 150.0461 150.0892 150.3316 150.4729 150.5220 150.8705 150.9360 151.0295 151.1445 151.1530 151.4401 152.0197 152.3699 152.5915 152.8315 152.9755 153.3431 153.9328 153.9468 154.3843 154.6457 154.7098 155.1747 155.4101 156.2072 156.6594 156.8983 157.1884 157.3557 157.4310 157.5884 157.6547 157.9281 158.6101 158.7368 158.9966 159.1508 159.2701 159.3823 159.6901 160.0886 160.3165 160.6285 161.2860 161.5801 162.5666 162.9242 165.9620 166.7145 168.7508 171.7542 172.4782 173.3914 174.5243 176.3515 177.1420 178.9186 179.3330 179.5039 182.2754 183.0314 186.4039 187.2021 187.4164 188.9109 189.9321 193.3017 193.7934 195.5900 196.8421 196.8875 199.6712 206.0345 208.2876 612.8808 622.2654 625.3131 627.5125 632.1403 633.9168 638.0664 638.2855 640.4577 640.7493 642.6171 643.2706 644.9435 645.2173 645.8917 647.6203 648.9540 650.7082 651.2935 1199.3287 1203.0030 1214.2974 -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 47 O O O 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 H -0.282594 -0.371194 -0.329429 0.132325 -0.056863 -0.082982 -0.284249 -0.242171 -0.177564 0.296492 0.010905 0.216719 -0.276471 -0.208844 -0.136125 -0.064500 -0.037293 0.230552 -0.240078 -0.112161 -0.141250 -0.221055 0.098207 0.084324 0.084766 0.089309 0.108614 0.089110 0.090100 0.071558 0.083730 0.087715 0.103260 0.086171 0.087088 0.077545 0.088874 0.083705 0.075332 0.100233 0.100143 0.083848 0.109513 0.104663 0.089221 0.117894 0.102835 0.080071 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 O O O 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 H 8.2826 8.3712 8.3294 5.8677 6.0569 6.0830 6.2842 6.2422 6.1776 5.7035 5.9891 5.7833 6.2765 6.2088 6.1361 6.0645 6.0373 5.7694 6.2401 6.1122 6.1412 6.2211 0.9018 0.9157 0.9152 0.9107 0.8914 0.9109 0.9099 0.9284 0.9163 0.9123 0.8967 0.9138 0.9129 0.9225 0.9111 0.9163 0.9247 0.8998 0.8999 0.9162 0.8905 0.8953 0.9108 0.8821 0.8972 0.9199 8.0000 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 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 -0.2826 -0.3712 -0.3294 0.1323 -0.0569 -0.0830 -0.2842 -0.2422 -0.1776 0.2965 0.0109 0.2167 -0.2765 -0.2088 -0.1361 -0.0645 -0.0373 0.2306 -0.2401 -0.1122 -0.1412 -0.2211 0.0982 0.0843 0.0848 0.0893 0.1086 0.0891 0.0901 0.0716 0.0837 0.0877 0.1033 0.0862 0.0871 0.0775 0.0889 0.0837 0.0753 0.1002 0.1001 0.0838 0.1095 0.1047 0.0892 0.1179 0.1028 0.0801 2.1091 2.1119 2.1747 3.7310 3.8963 3.8125 3.9121 3.9034 3.9018 4.1738 3.7232 3.8052 3.9457 3.9426 3.8583 3.7272 3.4211 4.1193 3.9542 3.8765 3.8368 3.9549 1.0041 1.0307 1.0048 0.9982 1.0173 1.0046 1.0049 1.0074 1.0105 1.0210 1.0031 1.0003 1.0061 1.0111 0.9994 0.9984 1.0403 1.0259 1.0035 1.0124 1.0054 1.0269 1.0037 1.0103 1.0112 1.0149 2.1091 2.1119 2.1747 3.7310 3.8963 3.8125 3.9121 3.9034 3.9018 4.1738 3.7232 3.8052 3.9457 3.9426 3.8583 3.7272 3.4211 4.1193 3.9542 3.8765 3.8368 3.9549 1.0041 1.0307 1.0048 0.9982 1.0173 1.0046 1.0049 1.0074 1.0105 1.0210 1.0031 1.0003 1.0061 1.0111 0.9994 0.9984 1.0403 1.0259 1.0035 1.0124 1.0054 1.0269 1.0037 1.0103 1.0112 1.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1252 0.8658 1.9320 2.1309 0.9533 0.8901 0.9331 0.9409 0.8921 0.9840 1.0189 0.9896 1.0311 0.9868 0.9933 0.9977 0.9935 0.9959 0.9824 1.8550 0.9935 0.9399 0.9645 0.9377 0.9548 0.9790 0.9841 0.9945 1.0053 0.9977 0.9843 0.9840 0.9843 0.9795 0.9768 1.6779 0.9719 0.9773 0.9013 0.9790 0.9974 0.9796 0.9338 0.9943 1.0178 1.9001 0.9830 0.9969 1.0041 0 9 0 11 1 9 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 22 5 9 5 23 6 24 6 25 6 26 7 27 7 28 7 29 8 10 8 30 10 12 10 13 11 14 11 15 11 31 12 32 12 33 12 34 13 35 13 36 13 37 14 17 14 38 14 39 15 16 15 18 16 17 16 19 18 40 18 41 18 42 19 20 19 43 19 44 20 21 20 45 21 46 21 47 -0.023678159 -965.426191743950 13.52082 -12.83756 0.68326 2.78094 -1.72071 1.06023 5.81867 -4.94477 0.87390 1.53448 3.90034