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 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 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 3 276.20149999999984 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:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/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;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:.3335,-1.0391,-.0996;-.7623,-1.1539,1.8542;4.86,-1.423,-.9142;-3.228,-1.7223,.0037;-3.2322,-.2979,.4344;-1.9756,-.8794,-.188;-3.2727,-2.8101,1.0484;-3.9449,-2.0935,-1.2732;-4.0103,.7504,-.2702;-.7754,-1.0452,.6554;-3.5934,2.0052,-.4455;1.6037,-1.1631,.5392;-4.4558,3.0355,-1.1067;-2.2444,2.4694,.031;2.5589,-1.9635,-.3369;2.2554,.1911,.6898;3.483,.2107,.1571;3.8022,-1.0987,-.4393;1.5529,1.2998,1.3836;4.4637,1.345,.1315;3.955,2.514,-.5745;3.5214,3.4733,-1.1503;-3.1413,-.1561,1.5096;-1.7698,-.5983,-1.2145;-2.7803,-3.7161,.6901;-4.3119,-3.0653,1.2636;-2.802,-2.5198,1.984;-3.8816,-1.3116,-2.0301;-5.0029,-2.2813,-1.0789;-3.5221,-3.0043,-1.6999;-5.002,.4764,-.6185;1.4741,-1.6213,1.5231;2.1439,-2.1089,-1.3365;2.7974,-2.9493,.062;-4.6418,3.8774,-.4352;-3.9663,3.4471,-1.9928;-5.4199,2.6304,-1.4112;-1.4482,1.7969,-.292;-2.0064,3.465,-.3426;-2.1996,2.5126,1.1217;.7408,1.6835,.7615;2.2145,2.1364,1.5972;1.1027,.9534,2.3144;4.738,1.6316,1.1513;5.3848,1.0024,-.3465;3.1462,4.3223,-1.6684; 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 1342 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 1018 ENuc 1782.4150389504 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 1.464e-05 Time for diagonalization 0.452 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.261 sec Total time needed 0.720 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 1 276.20149999999984 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:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/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;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:.3335,-1.0391,-.0996;-.7623,-1.1539,1.8542;4.86,-1.423,-.9142;-3.228,-1.7223,.0037;-3.2322,-.2979,.4344;-1.9756,-.8794,-.188;-3.2727,-2.8101,1.0484;-3.9449,-2.0935,-1.2732;-4.0103,.7504,-.2702;-.7754,-1.0452,.6554;-3.5934,2.0052,-.4455;1.6037,-1.1631,.5392;-4.4558,3.0355,-1.1067;-2.2444,2.4694,.031;2.5589,-1.9635,-.3369;2.2554,.1911,.6898;3.483,.2107,.1571;3.8022,-1.0987,-.4393;1.5529,1.2998,1.3836;4.4637,1.345,.1315;3.955,2.514,-.5745;3.5214,3.4733,-1.1503;-3.1413,-.1561,1.5096;-1.7698,-.5983,-1.2145;-2.7803,-3.7161,.6901;-4.3119,-3.0653,1.2636;-2.802,-2.5198,1.984;-3.8816,-1.3116,-2.0301;-5.0029,-2.2813,-1.0789;-3.5221,-3.0043,-1.6999;-5.002,.4764,-.6185;1.4741,-1.6213,1.5231;2.1439,-2.1089,-1.3365;2.7974,-2.9493,.062;-4.6418,3.8774,-.4352;-3.9663,3.4471,-1.9928;-5.4199,2.6304,-1.4112;-1.4482,1.7969,-.292;-2.0064,3.465,-.3426;-2.1996,2.5126,1.1217;.7408,1.6835,.7615;2.2145,2.1364,1.5972;1.1027,.9534,2.3144;4.738,1.6316,1.1513;5.3848,1.0024,-.3465;3.1462,4.3223,-1.6684; 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:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/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;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:.3335,-1.0391,-.0996;-.7623,-1.1539,1.8542;4.86,-1.423,-.9142;-3.228,-1.7223,.0037;-3.2322,-.2979,.4344;-1.9756,-.8794,-.188;-3.2727,-2.8101,1.0484;-3.9449,-2.0935,-1.2732;-4.0103,.7504,-.2702;-.7754,-1.0452,.6554;-3.5934,2.0052,-.4455;1.6037,-1.1631,.5392;-4.4558,3.0355,-1.1067;-2.2444,2.4694,.031;2.5589,-1.9635,-.3369;2.2554,.1911,.6898;3.483,.2107,.1571;3.8022,-1.0987,-.4393;1.5529,1.2998,1.3836;4.4637,1.345,.1315;3.955,2.514,-.5745;3.5214,3.4733,-1.1503;-3.1413,-.1561,1.5096;-1.7698,-.5983,-1.2145;-2.7803,-3.7161,.6901;-4.3119,-3.0653,1.2636;-2.802,-2.5198,1.984;-3.8816,-1.3116,-2.0301;-5.0029,-2.2813,-1.0789;-3.5221,-3.0043,-1.6999;-5.002,.4764,-.6185;1.4741,-1.6213,1.5231;2.1439,-2.1089,-1.3365;2.7974,-2.9493,.062;-4.6418,3.8774,-.4352;-3.9663,3.4471,-1.9928;-5.4199,2.6304,-1.4112;-1.4482,1.7969,-.292;-2.0064,3.465,-.3426;-2.1996,2.5126,1.1217;.7408,1.6835,.7615;2.2145,2.1364,1.5972;1.1027,.9534,2.3144;4.738,1.6316,1.1513;5.3848,1.0024,-.3465;3.1462,4.3223,-1.6684; -964.14790394 1782.41503895 -2746.56294289 -4849.33561212 2102.77266923 -1923.96423516 959.81633122 2.00451292 81.000033992386 81.000033992386 162.000067984773 -94.697107015947 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.8226 -523.0143 -522.9728 -283.3684 -282.1112 -281.7906 -280.7565 -280.6210 -280.5139 -280.2344 -280.1962 -280.1068 -280.0258 -280.0181 -279.9240 -279.8768 -279.5776 -279.5604 -279.5547 -279.5003 -279.4877 -279.3599 -33.6974 -31.6641 -31.1708 -27.6028 -27.1609 -25.4413 -25.2070 -24.0423 -23.5845 -23.2324 -22.6461 -22.1908 -22.1283 -21.8562 -21.5884 -20.2668 -18.8861 -18.4764 -18.2245 -17.7629 -17.3535 -17.1510 -16.7877 -16.1918 -15.9605 -15.8012 -15.6214 -15.5401 -15.4057 -15.3068 -14.7580 -14.7312 -14.5520 -14.3609 -14.2661 -14.1689 -13.8703 -13.7681 -13.7293 -13.4555 -13.4174 -13.3370 -13.1678 -12.9543 -12.8460 -12.7777 -12.6347 -12.4101 -12.2806 -11.7972 -11.0863 -10.7329 -10.4552 -10.3010 -10.2295 -10.0871 -9.6855 -9.3984 -8.9314 0.5966 1.9003 2.5329 2.7356 2.8380 3.1263 3.3073 3.3296 3.5767 3.7376 3.8143 3.9632 4.1700 4.2435 4.2983 4.4616 4.6873 4.9044 4.9592 5.0000 5.0319 5.2765 5.3105 5.3941 5.4239 5.5570 5.7776 5.8594 5.9392 6.0262 6.1851 6.3112 6.3728 6.3990 6.4712 6.6953 6.7203 6.9457 6.9987 7.0168 7.3401 7.4706 7.6078 7.7125 7.8357 7.8877 7.9982 8.1784 8.3086 8.4638 8.5829 8.7313 8.8185 9.0512 9.1354 9.3197 9.5576 9.6935 9.7819 9.9650 10.1294 10.1833 10.3413 10.3822 10.4999 10.6704 10.9468 10.9745 11.1338 11.2013 11.4466 11.6009 11.6538 11.7298 11.9631 12.0494 12.1823 12.2131 12.3059 12.3858 12.5054 12.7252 12.7533 12.8243 12.8957 12.9179 13.1278 13.2301 13.2865 13.3871 13.5465 13.6529 13.6802 13.7089 13.8076 13.8723 14.0437 14.1519 14.1966 14.2360 14.3891 14.4253 14.6039 14.7284 14.7532 14.8280 14.9314 14.9942 15.0147 15.0812 15.2284 15.3738 15.5201 15.5812 15.6469 15.7332 15.8195 15.9231 16.0486 16.2244 16.3621 16.4643 16.5575 16.6068 16.8593 16.9708 17.0480 17.2185 17.3779 17.4706 17.5430 17.6182 17.6557 17.8567 17.9865 18.3007 18.4674 18.6312 18.7366 18.8389 19.0974 19.3177 19.5554 19.6918 19.8729 20.0900 20.2087 20.2572 20.3578 20.6158 20.7412 20.9236 21.2552 21.3030 21.4805 21.8708 22.0140 22.3251 22.4710 22.5497 22.8203 23.0265 23.1282 23.1864 23.3152 23.8909 23.9986 24.1322 24.2800 24.3455 24.4930 24.8649 25.0485 25.1159 25.3725 25.4798 25.6611 25.7949 25.8332 25.9922 26.2701 26.4147 26.6611 26.7419 26.8974 26.9518 27.1239 27.4000 27.4862 27.7127 27.7924 27.9347 28.1142 28.2544 28.2906 28.5100 28.5518 28.6479 28.8067 28.9247 29.0152 29.2155 29.2789 29.3723 29.5250 29.7120 29.7672 29.8709 29.9606 30.0727 30.2795 30.5304 30.6286 30.7130 30.7845 30.9712 31.2009 31.3879 31.6772 31.8056 31.8583 31.9452 32.1197 32.3327 32.4820 32.5292 32.6497 32.8078 32.9403 33.0143 33.1421 33.3923 33.5394 33.6121 33.6527 33.8625 34.0118 34.2898 34.4398 34.5598 34.7687 35.0477 35.0881 35.2173 35.3620 35.5255 35.5824 35.8463 35.9950 36.1102 36.2631 36.5150 36.6358 36.8669 37.0077 37.1487 37.2838 37.4194 37.7174 37.9401 37.9736 38.0887 38.1646 38.2123 38.4326 38.5686 38.6797 38.8822 38.9254 39.1947 39.3292 39.5579 39.6511 39.8495 40.0591 40.2038 40.3404 40.4024 40.6504 40.7127 41.0884 41.1822 41.3429 41.3809 41.5172 41.6178 41.6535 41.9223 42.0243 42.1177 42.2552 42.4037 42.4316 42.6471 42.7608 42.9404 42.9795 43.1662 43.3226 43.4120 43.4414 43.5547 43.6255 43.7221 43.8116 43.8880 44.1503 44.2249 44.4209 44.6440 44.7902 44.9619 45.0410 45.1876 45.2750 45.3545 45.5995 45.6175 45.8130 45.9824 46.1358 46.3129 46.4799 46.8516 47.0826 47.2751 47.3215 47.4610 47.8117 47.9909 48.0753 48.3441 48.5264 48.7178 48.8549 49.0961 49.2490 49.6078 49.8266 49.8894 50.2983 50.5229 50.7482 50.9111 51.3361 51.6092 52.0714 52.3035 52.3634 53.0193 53.3007 53.5088 53.6004 53.7763 54.2094 54.4547 54.4920 54.9000 55.2777 55.6139 55.7866 56.2140 56.4130 56.6253 56.9213 57.1428 57.3772 57.7517 57.9425 58.1007 58.5106 59.0160 59.3027 59.4760 59.7690 60.1083 60.3103 60.4849 60.8112 61.2015 61.5310 61.6199 61.7646 62.4162 62.5749 62.6882 62.9250 63.1203 63.3575 63.9437 64.0000 64.3732 64.7712 64.9666 65.5696 66.3004 66.4273 66.6107 67.0167 67.1851 67.4979 67.8452 68.0239 68.2321 68.4946 68.7231 69.3269 69.6375 69.9518 70.1524 70.2712 70.5830 70.8075 71.0402 71.0535 71.1698 71.3408 71.6538 72.0056 72.1451 72.3544 72.3693 72.5760 72.9780 73.1999 73.2143 73.3632 73.5362 73.8720 73.9676 74.1566 74.4396 74.5166 74.6870 74.9267 75.2114 75.5132 75.7781 75.8722 76.0878 76.3406 76.6227 76.7611 76.9204 77.2205 77.4341 77.4556 77.6004 77.7823 78.0691 78.1612 78.3228 78.4564 78.5836 78.7741 78.8314 79.0361 79.1517 79.2511 79.5624 79.5920 79.7356 79.8285 80.0033 80.1240 80.1444 80.2711 80.3406 80.6332 80.8659 81.0262 81.1073 81.2172 81.3809 81.4894 81.6251 81.7717 81.8073 81.9082 82.0113 82.2744 82.3949 82.4968 82.7291 82.8896 83.0209 83.0567 83.1595 83.3900 83.6793 83.7737 83.7939 84.0436 84.2010 84.2375 84.4407 84.4669 84.6653 84.8365 84.8874 84.9950 85.2600 85.5500 85.6001 85.6118 85.7688 85.9131 86.0181 86.1598 86.3068 86.6043 86.6139 86.8087 86.9086 87.0527 87.1607 87.4801 87.5144 87.5781 87.8016 87.8373 88.0955 88.1451 88.3274 88.6114 88.7181 88.9144 89.1417 89.3594 89.3870 89.4739 89.7212 89.9046 89.9486 90.2071 90.4395 90.4985 90.6495 90.8873 90.9761 91.1486 91.2338 91.4037 91.5167 91.6940 91.8829 91.9894 92.1487 92.3637 92.4103 92.6795 92.7220 92.9975 93.1300 93.2231 93.4476 93.5110 93.7265 93.8178 93.9621 94.0137 94.1952 94.5339 94.6735 94.7510 94.8099 94.8494 95.0098 95.2046 95.2862 95.3880 95.6781 95.9121 95.9793 96.2085 96.3618 96.4524 96.7303 96.7970 96.8903 97.0573 97.1969 97.2746 97.5395 97.7245 97.8372 97.9797 98.1987 98.2591 98.5504 98.7721 98.9146 99.0524 99.2418 99.3800 99.4178 99.6792 99.7729 99.8319 100.0208 100.0860 100.3328 100.4013 100.5778 100.6824 100.8823 100.9772 101.0361 101.5025 101.7274 101.9244 102.1210 102.3378 102.4388 102.7127 102.9982 103.2222 103.3052 103.4898 103.6441 103.7601 103.9651 104.1040 104.1926 104.4254 104.5087 105.1454 105.2464 105.5627 105.6051 105.7826 106.0538 106.2645 106.4368 106.6468 106.9077 107.1898 107.3539 107.4006 107.5540 107.6891 107.8216 108.1026 108.2603 108.5458 108.5979 108.8664 109.0061 109.1153 109.2311 109.3384 109.6671 109.8529 110.0116 110.1830 110.3912 110.4573 110.5180 110.6797 110.8479 111.1290 111.1903 111.2595 111.4375 111.6742 111.7751 111.9107 112.1468 112.2348 112.3097 112.6059 112.7053 112.8673 113.0085 113.0938 113.1455 113.2829 113.5960 113.8449 113.9600 114.0043 114.1998 114.3206 114.3851 114.6856 114.7551 114.8834 114.9742 115.0984 115.3472 115.5007 115.6681 115.8288 115.8947 116.1262 116.2208 116.3312 116.5535 116.6592 116.8932 116.9877 117.0161 117.1589 117.3606 117.4075 117.6008 117.8014 117.9473 118.1086 118.2912 118.4381 118.6307 118.9857 119.1711 119.3690 119.5584 119.7926 119.9173 120.1748 120.3282 120.8086 120.9010 120.9802 121.4820 121.7469 121.7901 121.8848 122.1806 122.2537 122.6542 122.7773 123.0300 123.0881 123.3875 123.6143 123.7322 123.9763 124.1230 124.4251 124.7409 124.8776 125.2089 125.6844 125.8316 125.9934 126.1813 126.4629 126.9234 126.9911 127.4121 127.5006 127.9176 128.1259 128.5462 128.9881 129.0603 129.4696 129.6125 130.0284 130.2749 130.3933 130.4475 130.5860 130.8889 131.1369 131.2734 131.4150 131.6023 131.8520 132.4332 132.5516 132.8853 132.9685 133.3766 133.4519 133.6348 133.8908 134.0637 134.2806 134.6280 134.7044 134.8782 135.5214 136.1832 136.3657 137.1080 137.2681 137.4979 137.7465 138.1629 138.2387 138.7588 139.1453 139.3202 139.8305 140.2184 140.5897 140.6420 140.8103 140.8723 141.2979 141.4168 141.5064 141.8119 142.0303 142.4518 142.5556 142.9961 143.0628 143.2996 143.4002 143.4742 143.6576 143.9747 144.0828 144.3763 144.4141 144.7404 144.8268 145.0595 145.3657 145.5027 145.5440 145.8845 145.9589 146.2566 146.5691 146.9439 146.9754 146.9947 147.3087 147.6064 147.7589 147.9863 148.0971 148.2468 148.3931 148.6382 148.7344 148.9241 149.2508 149.3340 149.5008 149.7848 150.1582 150.2250 150.6097 150.7201 150.9443 151.1074 151.2847 151.3611 151.6681 151.8936 152.2371 152.4486 152.5960 152.7394 153.2725 153.4334 153.6514 154.1058 154.2451 154.7775 155.0114 155.6003 155.8791 156.6111 156.9527 157.2738 157.3874 157.5657 157.8391 157.9927 158.2643 158.6347 158.7265 158.8447 159.1109 159.2058 159.5253 159.6843 159.9761 160.1512 161.1629 161.4959 161.6111 161.9303 164.9687 165.8784 168.3966 169.4458 172.2648 172.3522 173.3437 175.8912 177.0992 178.6325 178.8100 180.0266 182.4022 182.7901 185.5730 186.2532 187.1167 188.8273 189.4422 193.1313 194.2928 195.2544 196.3736 196.9751 199.1761 205.3615 208.1508 613.6955 621.6270 625.7478 631.4796 633.6240 635.5889 639.3028 639.7431 640.3173 642.7285 643.5843 644.3275 644.4635 645.3975 647.8573 648.5064 650.1352 650.7743 651.5819 1198.8722 1201.3822 1213.7522 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 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 -0.272580 -0.391793 -0.329479 0.122329 0.002754 -0.127363 -0.257621 -0.274630 -0.259324 0.316225 0.039808 0.212101 -0.221894 -0.290867 -0.133831 -0.028910 -0.064931 0.218595 -0.260420 -0.158232 -0.410852 0.088060 0.101954 0.098022 0.085661 0.084701 0.102157 0.086190 0.091418 0.092184 0.094161 0.098984 0.091450 0.088497 0.094737 0.088419 0.076772 0.092367 0.095380 0.109738 0.105875 0.099747 0.121762 0.118391 0.119342 0.244947 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 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 8.2726 8.3918 8.3295 5.8777 5.9972 6.1274 6.2576 6.2746 6.2593 5.6838 5.9602 5.7879 6.2219 6.2909 6.1338 6.0289 6.0649 5.7814 6.2604 6.1582 6.4109 5.9119 0.8980 0.9020 0.9143 0.9153 0.8978 0.9138 0.9086 0.9078 0.9058 0.9010 0.9085 0.9115 0.9053 0.9116 0.9232 0.9076 0.9046 0.8903 0.8941 0.9003 0.8782 0.8816 0.8807 0.7551 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 -0.2726 -0.3918 -0.3295 0.1223 0.0028 -0.1274 -0.2576 -0.2746 -0.2593 0.3162 0.0398 0.2121 -0.2219 -0.2909 -0.1338 -0.0289 -0.0649 0.2186 -0.2604 -0.1582 -0.4109 0.0881 0.1020 0.0980 0.0857 0.0847 0.1022 0.0862 0.0914 0.0922 0.0942 0.0990 0.0915 0.0885 0.0947 0.0884 0.0768 0.0924 0.0954 0.1097 0.1059 0.0997 0.1218 0.1184 0.1193 0.2449 2.1109 2.1043 2.1733 3.7679 3.8040 3.8348 3.9013 3.9118 3.8982 4.2158 3.6564 3.7875 3.9435 3.9516 3.8736 3.6767 3.4926 4.1080 3.9519 3.9158 3.8621 3.5789 1.0278 1.0279 1.0022 1.0025 1.0206 1.0049 1.0015 1.0065 1.0100 1.0298 1.0318 1.0279 0.9943 0.9958 1.0113 0.9990 1.0091 0.9921 0.9983 1.0042 1.0103 0.9855 1.0195 0.9733 2.1109 2.1043 2.1733 3.7679 3.8040 3.8348 3.9013 3.9118 3.8982 4.2158 3.6564 3.7875 3.9435 3.9516 3.8736 3.6767 3.4926 4.1080 3.9519 3.9158 3.8621 3.5789 1.0278 1.0279 1.0022 1.0025 1.0206 1.0049 1.0015 1.0065 1.0100 1.0298 1.0318 1.0279 0.9943 0.9958 1.0113 0.9990 1.0091 0.9921 0.9983 1.0042 1.0103 0.9855 1.0195 0.9733 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.1475 0.8243 1.9264 2.1065 0.9736 0.8646 0.9581 0.9245 0.8839 0.9711 1.0016 1.0304 1.0126 0.9934 0.9909 0.9844 0.9930 0.9975 0.9915 1.8439 0.9975 0.9557 0.9355 0.9172 0.9770 0.9926 0.9850 0.9855 0.9979 0.9870 1.0069 0.9803 0.9924 0.9842 0.9917 1.6595 0.9417 0.9779 0.9105 0.9685 1.0043 0.9853 1.1114 -0.1075 1.0026 0.9900 2.7056 0.9156 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 34 12 35 12 36 13 37 13 38 13 39 14 17 14 32 14 33 15 16 15 18 16 17 16 19 18 40 18 41 18 42 19 20 19 21 19 43 19 44 20 21 21 45 -0.022721077 -964.170625015450 -26.35069 24.99039 -1.36030 6.17930 -5.63740 0.54190 -0.77809 0.89483 0.11674 1.46891 3.73367