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:-.1689,-.7398,1.1346;-1.389,1.1384,1.1035;4.0719,-1.4038,2.8222;-3.7267,-.6116,.0864;-2.915,-.3493,-1.1403;-2.2408,-.8843,.1329;-4.3564,.5105,.8755;-4.5912,-1.8524,.0602;-2.6306,1.0025,-1.6578;-1.2683,-.0291,.8396;-2.0979,1.2858,-2.8498;.9246,-.0776,1.7659;-1.8795,2.7093,-3.268;-1.6644,.2696,-3.8631;1.6719,-1.0492,2.6699;1.9465,.3734,.7477;3.1726,-.0683,1.0548;3.1265,-.9122,2.2618;1.5561,1.2319,-.3992;4.4631,.2081,.3422;4.4863,-.3122,-1.0185;4.4987,-.7338,-2.1418;-2.9988,-1.1153,-1.9035;-1.9497,-1.9275,.0915;-4.5357,.1896,1.903;-3.7573,1.4135,.9205;-5.3232,.7633,.437;-4.1351,-2.6598,-.5144;-4.7702,-2.2253,1.0702;-5.5602,-1.633,-.3913;-2.882,1.8366,-1.015;.5557,.7895,2.3206;1.3474,-2.0765,2.4924;1.5422,-.8469,3.7331;-2.2084,3.4153,-2.5069;-.8222,2.9009,-3.4688;-2.4173,2.9361,-4.1921;-1.7869,-.76,-3.5351;-2.2204,.3912,-4.796;-.6096,.4072,-4.1134;2.4183,1.5672,-.9714;.9919,2.1009,-.0589;.9018,.6867,-1.0835;4.6574,1.2846,.3185;5.281,-.2371,.9143;4.5143,-1.118,-3.1327; 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 1792.6849166095 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 1.449e-05 Time for diagonalization 0.231 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.215 sec Total time needed 0.451 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:-.1689,-.7398,1.1346;-1.389,1.1384,1.1035;4.0719,-1.4038,2.8222;-3.7267,-.6116,.0864;-2.915,-.3493,-1.1403;-2.2408,-.8843,.1329;-4.3564,.5105,.8755;-4.5912,-1.8524,.0602;-2.6306,1.0025,-1.6578;-1.2682,-.0291,.8396;-2.0979,1.2858,-2.8498;.9246,-.0776,1.7659;-1.8795,2.7093,-3.268;-1.6644,.2696,-3.8631;1.6719,-1.0492,2.6699;1.9465,.3734,.7477;3.1726,-.0683,1.0548;3.1265,-.9122,2.2618;1.5561,1.2319,-.3992;4.4631,.2081,.3422;4.4863,-.3122,-1.0185;4.4987,-.7338,-2.1418;-2.9988,-1.1153,-1.9035;-1.9497,-1.9275,.0915;-4.5357,.1896,1.903;-3.7573,1.4135,.9205;-5.3232,.7633,.437;-4.1351,-2.6598,-.5144;-4.7702,-2.2253,1.0702;-5.5602,-1.633,-.3913;-2.882,1.8366,-1.015;.5557,.7895,2.3206;1.3474,-2.0765,2.4924;1.5422,-.8469,3.7331;-2.2084,3.4153,-2.5069;-.8222,2.9009,-3.4688;-2.4173,2.9361,-4.1921;-1.7869,-.76,-3.5351;-2.2204,.3912,-4.796;-.6096,.4072,-4.1134;2.4183,1.5672,-.9714;.9919,2.1009,-.0589;.9018,.6867,-1.0835;4.6574,1.2846,.3185;5.281,-.2371,.9143;4.5143,-1.118,-3.1327; 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:-.1689,-.7398,1.1346;-1.389,1.1384,1.1035;4.0719,-1.4038,2.8222;-3.7267,-.6116,.0864;-2.915,-.3493,-1.1403;-2.2408,-.8843,.1329;-4.3564,.5105,.8755;-4.5912,-1.8524,.0602;-2.6306,1.0025,-1.6578;-1.2683,-.0291,.8396;-2.0979,1.2858,-2.8498;.9246,-.0776,1.7659;-1.8795,2.7093,-3.268;-1.6644,.2696,-3.8631;1.6719,-1.0492,2.6699;1.9465,.3734,.7477;3.1726,-.0683,1.0548;3.1265,-.9122,2.2618;1.5561,1.2319,-.3992;4.4631,.2081,.3422;4.4863,-.3122,-1.0185;4.4987,-.7338,-2.1418;-2.9988,-1.1153,-1.9035;-1.9497,-1.9275,.0915;-4.5357,.1896,1.903;-3.7573,1.4135,.9205;-5.3232,.7633,.437;-4.1351,-2.6598,-.5144;-4.7702,-2.2253,1.0702;-5.5602,-1.633,-.3913;-2.882,1.8366,-1.015;.5557,.7895,2.3206;1.3474,-2.0765,2.4924;1.5422,-.8469,3.7331;-2.2084,3.4153,-2.5069;-.8222,2.9009,-3.4688;-2.4173,2.9361,-4.1921;-1.7869,-.76,-3.5351;-2.2204,.3912,-4.796;-.6096,.4072,-4.1134;2.4183,1.5672,-.9714;.9919,2.1009,-.0589;.9018,.6867,-1.0835;4.6574,1.2846,.3185;5.281,-.2371,.9143;4.5143,-1.118,-3.1327; -964.14741045 1792.68491661 -2756.83232706 -4869.99863514 2113.16630808 -1923.96994845 959.82253800 2.00450591 81.000102389148 81.000102389148 162.000204778296 -94.699976458358 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 -524.7750 -522.9854 -522.9358 -283.3582 -282.0725 -281.7586 -280.7267 -280.5835 -280.5324 -280.2821 -280.2413 -280.1948 -279.9845 -279.9403 -279.8922 -279.8053 -279.6072 -279.5581 -279.4785 -279.4667 -279.4450 -279.3570 -33.6804 -31.6295 -31.1465 -27.6041 -27.1204 -25.4095 -25.1737 -24.0010 -23.6150 -23.2135 -22.5942 -22.1994 -22.0885 -21.8304 -21.5587 -20.2874 -18.8997 -18.4352 -18.1779 -17.7381 -17.5349 -17.1194 -16.5645 -16.1991 -15.9144 -15.8922 -15.6917 -15.4911 -15.2952 -15.0629 -14.8972 -14.6842 -14.5995 -14.2866 -14.2052 -14.1449 -13.9916 -13.7936 -13.5754 -13.3891 -13.3052 -13.2189 -13.1796 -12.9320 -12.8279 -12.7744 -12.5854 -12.3790 -12.3342 -11.5573 -11.3081 -11.0032 -10.4049 -10.3436 -10.2158 -10.0594 -9.6601 -9.3660 -8.6471 0.6240 1.8296 2.5551 2.8158 2.8750 3.1521 3.2542 3.3274 3.6548 3.6861 3.8364 4.1647 4.2498 4.3501 4.3974 4.4414 4.6990 4.7650 4.8852 4.9701 5.1404 5.2418 5.3511 5.3894 5.5414 5.7225 5.7901 5.9389 6.0847 6.2002 6.2354 6.2917 6.3867 6.4140 6.5567 6.6516 6.6573 6.7931 6.9153 7.1011 7.2482 7.3463 7.6103 7.7497 7.7916 7.8829 7.9585 8.0029 8.1666 8.2769 8.5214 8.6647 8.7900 8.9718 9.0516 9.3141 9.4033 9.6257 9.7841 9.9112 10.1148 10.2283 10.4373 10.4749 10.6193 10.7532 10.9080 11.0000 11.2035 11.2757 11.3073 11.4371 11.7143 11.8017 12.0738 12.1924 12.2796 12.3771 12.3901 12.5309 12.5516 12.6898 12.7629 12.9006 13.0331 13.0765 13.1557 13.3239 13.3627 13.4066 13.6199 13.6855 13.7291 13.8034 13.8394 13.9760 13.9999 14.0475 14.2384 14.2895 14.4051 14.4781 14.5649 14.6294 14.7267 14.7831 14.8892 14.9400 15.0164 15.1145 15.2687 15.3021 15.3943 15.6145 15.7171 15.7558 15.9227 16.0171 16.1069 16.1941 16.3568 16.4916 16.5218 16.6543 16.7831 17.0135 17.0301 17.2404 17.3415 17.4110 17.5139 17.6798 17.8447 18.0091 18.1893 18.2642 18.4025 18.6968 18.7418 19.0823 19.2810 19.4037 19.6358 19.6701 19.8235 20.1637 20.2214 20.3128 20.5016 20.5788 20.6813 20.9000 21.1723 21.2440 21.4342 21.7245 21.8617 22.1428 22.3516 22.4092 22.5812 22.6366 22.8835 23.1902 23.4837 23.8544 23.9149 24.1140 24.1567 24.4083 24.5145 24.8402 24.9252 25.0147 25.0344 25.1920 25.4165 25.7716 25.9568 26.0980 26.3382 26.4551 26.5316 26.8167 26.8818 27.0713 27.2973 27.4169 27.5574 27.6383 27.7447 27.9922 28.1451 28.2224 28.2920 28.4532 28.6280 28.7548 28.9078 28.9542 28.9829 29.2239 29.2929 29.3864 29.5357 29.6275 29.7994 29.8619 30.0207 30.1504 30.3132 30.3867 30.5275 30.7736 30.8825 31.0489 31.1015 31.2317 31.4371 31.6020 31.8934 31.9495 32.1246 32.1753 32.3896 32.4473 32.5721 32.6958 32.9053 33.0833 33.1362 33.2423 33.2954 33.5200 33.8072 33.9031 33.9982 34.1762 34.2336 34.4105 34.4974 34.7824 34.8242 35.2282 35.3566 35.4525 35.5282 35.7459 36.0446 36.0963 36.3688 36.4433 36.5829 36.8551 36.9441 37.1454 37.4333 37.5674 37.6878 37.7871 38.0297 38.1336 38.2064 38.3366 38.4538 38.5277 38.7752 38.8047 38.9962 39.0905 39.2276 39.3481 39.6770 39.7617 39.9080 40.2170 40.4210 40.6395 40.7434 40.8212 40.9902 41.0505 41.2373 41.4322 41.4831 41.6466 41.8919 41.9283 42.0888 42.1473 42.3339 42.4123 42.5997 42.7071 42.7893 42.8195 42.9712 43.1563 43.2057 43.4118 43.4140 43.4838 43.6230 43.8054 43.8693 44.0066 44.1983 44.3300 44.4947 44.6332 44.7317 44.9002 45.0613 45.3285 45.4023 45.6688 45.7685 45.8637 45.9927 46.3157 46.3291 46.5909 46.7337 46.8683 46.9925 47.1621 47.4378 47.4804 47.6187 47.8970 48.2479 48.3072 48.4695 48.7354 48.8493 49.0419 49.3170 49.6515 50.0774 50.1327 50.3278 50.4632 50.8621 51.1068 51.4958 51.6755 52.0801 52.1569 52.4927 53.0521 53.3515 53.4641 53.7362 53.9529 54.4525 54.5023 54.9829 55.0932 55.5470 55.7121 56.1144 56.2616 56.7694 56.8556 57.1476 57.3042 57.6319 57.7699 57.8305 58.1417 58.7031 58.9726 59.1355 59.5868 59.7230 59.8901 60.3110 60.4312 60.7491 61.2059 61.4108 61.7653 61.8485 62.2981 62.5364 62.9413 63.1748 63.2931 63.3286 63.5694 64.3368 64.5944 64.8541 65.0420 65.2093 66.2485 66.3518 66.6454 66.8410 66.9319 67.2781 67.7922 67.9217 68.5172 68.6885 68.7871 69.1068 69.4707 70.0672 70.2198 70.3017 70.5096 70.7767 70.9633 71.1214 71.3044 71.5273 71.6490 71.8195 72.1865 72.3489 72.5138 72.5347 72.7737 73.1139 73.2052 73.3585 73.4624 73.8382 74.0627 74.1492 74.2128 74.4770 74.6812 74.8263 75.0564 75.2993 75.6438 75.8931 76.0244 76.3407 76.4255 76.6048 76.7582 77.0639 77.2498 77.3481 77.4574 77.6968 77.9090 78.0231 78.3214 78.5247 78.6456 78.7596 78.9054 79.1497 79.1737 79.2405 79.4314 79.6237 79.7115 79.7926 80.0757 80.1268 80.3183 80.3992 80.4728 80.5347 80.8088 80.9105 81.0206 81.3544 81.3860 81.5811 81.7091 81.7492 81.8785 81.9560 82.1911 82.3978 82.5299 82.7965 82.9034 82.9974 83.0139 83.3400 83.3913 83.5439 83.6896 83.8022 84.0055 84.0771 84.3283 84.4093 84.4584 84.6042 84.6550 84.7833 84.9442 84.9706 85.1350 85.2162 85.4007 85.4791 85.6147 85.8846 86.1039 86.1732 86.2472 86.3005 86.6553 86.7069 86.8420 86.8728 87.0662 87.1213 87.1970 87.3586 87.6210 87.7568 87.9828 88.0712 88.1425 88.3914 88.5367 88.6070 88.7840 88.8882 89.1755 89.2252 89.4365 89.6610 89.7493 90.0975 90.1630 90.2632 90.3924 90.5806 90.6445 90.9559 91.0392 91.1707 91.4377 91.7501 91.8391 92.0059 92.1794 92.2247 92.3693 92.4041 92.4902 92.8392 92.9563 93.1580 93.3259 93.3949 93.4416 93.5979 93.8923 93.9192 94.1431 94.2914 94.4395 94.6924 94.8045 94.9616 94.9870 95.1552 95.2585 95.4743 95.7154 95.9937 96.0528 96.3053 96.3709 96.5131 96.6004 96.6919 96.9366 97.0904 97.2951 97.3565 97.4743 97.8243 97.9681 98.2161 98.4323 98.4963 98.7367 98.7872 98.9037 99.1371 99.2636 99.4074 99.4689 99.6392 99.7935 100.0973 100.2654 100.3374 100.4327 100.5268 100.6198 100.7829 100.9806 101.0355 101.0396 101.4813 101.7749 101.8104 102.0996 102.1768 102.3334 102.5442 102.7946 102.9044 103.3121 103.4820 103.5499 103.6245 103.9377 104.1086 104.1698 104.2579 104.3606 104.5007 104.7861 105.0701 105.3147 105.6175 105.7326 105.8483 106.3720 106.5102 106.8998 106.9832 107.2104 107.5112 107.6033 107.7658 107.8784 108.1017 108.4273 108.5943 108.8020 108.8749 108.9686 109.1171 109.1454 109.3233 109.3676 109.7185 109.7721 109.8730 110.0366 110.0883 110.2950 110.6329 110.7539 110.8712 111.0718 111.1803 111.4013 111.6099 111.6772 111.9217 112.1262 112.3296 112.4943 112.5549 112.6571 112.8367 112.9205 113.0446 113.2839 113.3616 113.7241 113.8508 114.0347 114.1472 114.3968 114.5327 114.5653 114.7071 114.8817 114.9645 115.0083 115.0828 115.3158 115.5199 115.7133 115.8866 116.0705 116.2747 116.3545 116.3666 116.6529 116.8167 116.9040 117.0134 117.0634 117.3169 117.4367 117.6037 117.8633 117.9514 118.0856 118.2396 118.3122 118.4587 118.7474 119.1642 119.3128 119.4204 119.5000 119.5934 119.9317 119.9964 120.2927 120.5562 120.7385 120.7825 121.1748 121.3037 121.6147 121.7198 121.9905 122.3041 122.4849 122.8819 122.9703 123.1661 123.2314 123.6994 123.8282 124.1557 124.5066 124.6594 124.7914 125.2758 125.5997 125.8991 126.1229 126.4049 126.5047 127.0692 127.1958 127.5809 127.9431 127.9992 128.1305 128.1420 128.7647 128.9800 129.3314 129.5640 129.6795 129.9950 130.0555 130.3001 130.4677 130.5016 130.6714 130.9247 131.1951 131.3538 131.6242 131.7194 131.8604 132.7238 132.9881 133.1757 133.3259 133.4205 133.7333 133.9243 134.1072 134.2825 134.3736 134.4248 135.1383 135.2785 135.8321 136.4405 136.9824 137.3391 137.6522 137.8577 137.9996 138.2099 138.5867 138.8993 139.0111 139.9528 140.4276 140.5653 140.6262 140.9802 141.1451 141.2586 141.5435 141.6823 141.7894 142.0047 142.1650 142.5087 142.8631 143.1128 143.4268 143.5266 143.7913 144.0199 144.1270 144.6503 144.7144 144.9060 145.0662 145.1981 145.2985 145.4511 145.4873 145.7313 146.0075 146.1890 146.3173 146.4201 146.6519 146.8058 147.2633 147.3272 147.4595 147.7970 147.9856 148.0784 148.3257 148.5805 148.6340 148.8920 149.1551 149.2163 149.4272 149.5650 149.7772 150.1561 150.2681 150.3285 150.6435 150.6610 150.9710 151.1858 151.4052 151.6389 151.7324 152.1884 152.3344 152.7810 152.9916 153.3507 153.6313 154.0109 154.1667 154.8510 155.0825 155.4199 155.6643 156.6297 156.9581 157.1065 157.2792 157.5055 157.5984 157.6792 157.9530 158.2758 158.7736 158.9607 159.0475 159.2346 159.4269 159.7172 160.1532 160.4106 161.1608 161.3890 161.5688 161.9849 163.5699 165.4083 168.0230 168.5703 169.4988 172.2283 172.9113 173.0940 176.2854 177.1743 178.8361 178.9377 180.2404 182.4765 182.8395 185.8024 186.3420 187.3464 188.8527 189.8024 193.3688 194.1336 195.3281 196.5454 197.0625 199.5661 205.6015 208.0852 613.7571 621.7170 625.8143 632.2430 633.6449 635.6621 637.0666 639.4750 640.3250 641.5496 643.2739 644.4460 644.8086 645.4475 647.4085 648.5980 649.9501 651.2723 651.6959 1198.9668 1202.0886 1214.0676 -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 -0.276332 -0.394436 -0.330226 0.107677 -0.006487 -0.057932 -0.268338 -0.239943 -0.190344 0.315338 -0.061747 0.214941 -0.206682 -0.246171 -0.132344 -0.041484 -0.058407 0.218184 -0.241980 -0.160532 -0.417276 0.094640 0.083157 0.081304 0.086052 0.104041 0.089734 0.070833 0.090370 0.091143 0.098700 0.097510 0.091101 0.087063 0.081190 0.080700 0.087568 0.081856 0.095488 0.083991 0.094592 0.120119 0.100566 0.119454 0.119095 0.244250 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 8.2763 8.3944 8.3302 5.8923 6.0065 6.0579 6.2683 6.2399 6.1903 5.6847 6.0617 5.7851 6.2067 6.2462 6.1323 6.0415 6.0584 5.7818 6.2420 6.1605 6.4173 5.9054 0.9168 0.9187 0.9139 0.8960 0.9103 0.9292 0.9096 0.9089 0.9013 0.9025 0.9089 0.9129 0.9188 0.9193 0.9124 0.9181 0.9045 0.9160 0.9054 0.8799 0.8994 0.8805 0.8809 0.7558 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 -0.2763 -0.3944 -0.3302 0.1077 -0.0065 -0.0579 -0.2683 -0.2399 -0.1903 0.3153 -0.0617 0.2149 -0.2067 -0.2462 -0.1323 -0.0415 -0.0584 0.2182 -0.2420 -0.1605 -0.4173 0.0946 0.0832 0.0813 0.0861 0.1040 0.0897 0.0708 0.0904 0.0911 0.0987 0.0975 0.0911 0.0871 0.0812 0.0807 0.0876 0.0819 0.0955 0.0840 0.0946 0.1201 0.1006 0.1195 0.1191 0.2442 2.1215 2.0871 2.1732 3.7728 3.8067 3.8409 3.9081 3.8994 3.8948 4.1828 3.8023 3.7968 3.9376 3.9455 3.8723 3.7080 3.4859 4.1132 3.9537 3.9142 3.8674 3.5707 1.0086 1.0311 1.0027 1.0229 0.9997 1.0075 1.0053 1.0042 1.0205 1.0276 1.0317 1.0281 1.0124 0.9990 0.9986 1.0123 0.9992 0.9995 1.0060 1.0087 1.0019 0.9849 1.0197 0.9736 2.1215 2.0871 2.1732 3.7728 3.8067 3.8409 3.9081 3.8994 3.8948 4.1828 3.8023 3.7968 3.9376 3.9455 3.8723 3.7080 3.4859 4.1132 3.9537 3.9142 3.8674 3.5707 1.0086 1.0311 1.0027 1.0229 0.9997 1.0075 1.0053 1.0042 1.0205 1.0276 1.0317 1.0281 1.0124 0.9990 0.9986 1.0123 0.9992 0.9995 1.0060 1.0087 1.0019 0.9849 1.0197 0.9736 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.1396 0.8267 1.8850 2.1066 0.9476 0.9100 0.9462 0.9320 0.8230 0.9995 1.0191 1.0272 1.0328 0.9865 0.9924 0.9908 0.9854 0.9944 0.9941 1.8562 0.9677 0.9708 0.9658 0.9136 0.9815 0.9891 0.9997 0.9846 0.9832 1.0035 0.9885 0.9824 0.9932 0.9849 0.9922 1.6548 0.9633 0.9795 0.9057 1.0026 0.9793 0.9646 1.1200 -0.1112 1.0043 0.9873 2.7010 0.9153 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 -0.022384353 -964.169794802520 -22.10713 20.90273 -1.20441 5.79851 -5.57009 0.22842 -16.12046 15.17214 -0.94832 1.54987 3.93944