Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 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 O O O N 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 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 302.2188999999998 AuxInfo=1/0/N:7,24,22,23,19,21,17,18,16,9,10,13,14,20,6,5,8,15,11,12,4,1,2,3/E:(3,4)(7,8)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.2/rA:43nOOON2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s1;s8;s8;s3;s2s4;s9s11;s10s11;s3;s12;s15;s15;s16;s4;s19s20;s17;s18;s22s23;s5;s6;s6;s7;s7;s7;s9;s10;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:2.4566,1.8506,-1.1514;3.2913,-.3041,.7301;-2.2983,.3138,1.1577;2.5128,-1.8048,-.8305;4.1412,.326,-.2264;3.6639,1.7579,-.4292;5.5581,.293,.3156;1.2872,1.5066,-.5481;.4164,.6978,-1.2693;.9158,1.9474,.7153;-1.1567,.7423,.5374;2.4213,-1.2519,.3569;-.7998,.3139,-.7336;-.3047,1.5671,1.2529;-3.4868,.3249,.495;1.4423,-1.5995,1.2936;-4.403,-.6609,.8392;-3.8197,1.2912,-.4476;.5189,-2.5518,.9299;1.617,-2.729,-1.1641;.5969,-3.1384,-.3314;-5.6532,-.6766,.2428;-5.0725,1.258,-1.0413;-5.9946,.2788,-.7032;4.0922,-.2083,-1.1772;3.6103,2.2694,.5395;4.4018,2.2917,-1.0312;6.2503,.7514,-.3911;5.6393,.8265,1.2639;5.8815,-.7342,.4774;.713,.348,-2.2488;1.5663,2.5896,1.2939;-1.4522,-.3402,-1.2974;-.5934,1.905,2.2397;1.4072,-1.1057,2.254;-4.1303,-1.4046,1.5766;-3.1122,2.0654,-.7144;-.2674,-2.8306,1.6188;1.7276,-3.1591,-2.1534;-.1126,-3.8871,-.653;-6.3624,-1.4466,.5171;-5.3288,2.0129,-1.773;-6.9695,.2617,-1.1711; 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 1385 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 1010 ENuc 2021.4145398435 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 6.072e-06 Time for diagonalization 0.306 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.267 sec Total time needed 0.584 sec 8 8 8 7 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 1 302.2188999999998 AuxInfo=1/0/N:7,24,22,23,19,21,17,18,16,9,10,13,14,20,6,5,8,15,11,12,4,1,2,3/E:(3,4)(7,8)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.2/rA:43nOOON2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s1;s8;s8;s3;s2s4;s9s11;s10s11;s3;s12;s15;s15;s16;s4;s19s20;s17;s18;s22s23;s5;s6;s6;s7;s7;s7;s9;s10;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:2.4566,1.8506,-1.1514;3.2913,-.3041,.7301;-2.2983,.3138,1.1577;2.5128,-1.8048,-.8305;4.1412,.326,-.2264;3.6639,1.7579,-.4292;5.5581,.293,.3156;1.2872,1.5066,-.5481;.4164,.6978,-1.2693;.9158,1.9474,.7153;-1.1567,.7423,.5374;2.4213,-1.2519,.3569;-.7998,.3139,-.7336;-.3047,1.5671,1.2529;-3.4868,.3249,.495;1.4423,-1.5995,1.2936;-4.403,-.6609,.8392;-3.8197,1.2912,-.4476;.5189,-2.5518,.9299;1.617,-2.729,-1.1641;.5969,-3.1384,-.3314;-5.6532,-.6766,.2428;-5.0725,1.258,-1.0413;-5.9946,.2788,-.7032;4.0922,-.2083,-1.1772;3.6103,2.2694,.5395;4.4018,2.2917,-1.0312;6.2503,.7514,-.3911;5.6393,.8265,1.2639;5.8815,-.7342,.4774;.713,.348,-2.2488;1.5663,2.5896,1.2939;-1.4522,-.3402,-1.2974;-.5934,1.905,2.2397;1.4072,-1.1057,2.254;-4.1303,-1.4046,1.5766;-3.1122,2.0654,-.7144;-.2674,-2.8306,1.6188;1.7276,-3.1591,-2.1534;-.1126,-3.8871,-.653;-6.3624,-1.4466,.5171;-5.3288,2.0129,-1.773;-6.9695,.2617,-1.1711; 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 4 302.2188999999998 AuxInfo=1/0/N:7,24,22,23,19,21,17,18,16,9,10,13,14,20,6,5,8,15,11,12,4,1,2,3/E:(3,4)(7,8)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.2/rA:43nOOON2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s1;s8;s8;s3;s2s4;s9s11;s10s11;s3;s12;s15;s15;s16;s4;s19s20;s17;s18;s22s23;s5;s6;s6;s7;s7;s7;s9;s10;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:2.4566,1.8506,-1.1514;3.2913,-.3041,.7301;-2.2983,.3138,1.1577;2.5128,-1.8048,-.8305;4.1412,.326,-.2264;3.6639,1.7579,-.4292;5.5581,.293,.3156;1.2872,1.5066,-.5481;.4164,.6978,-1.2693;.9158,1.9474,.7153;-1.1567,.7423,.5374;2.4213,-1.2519,.3569;-.7998,.3139,-.7336;-.3047,1.5671,1.2529;-3.4868,.3249,.495;1.4423,-1.5995,1.2936;-4.403,-.6609,.8392;-3.8197,1.2912,-.4476;.5189,-2.5518,.9299;1.617,-2.729,-1.1641;.5969,-3.1384,-.3314;-5.6532,-.6766,.2428;-5.0725,1.258,-1.0413;-5.9946,.2788,-.7032;4.0922,-.2083,-1.1772;3.6103,2.2694,.5395;4.4018,2.2917,-1.0312;6.2503,.7514,-.3911;5.6393,.8265,1.2639;5.8815,-.7342,.4774;.713,.348,-2.2488;1.5663,2.5896,1.2939;-1.4522,-.3402,-1.2974;-.5934,1.905,2.2397;1.4072,-1.1057,2.254;-4.1303,-1.4046,1.5766;-3.1122,2.0654,-.7144;-.2674,-2.8306,1.6188;1.7276,-3.1591,-2.1534;-.1126,-3.8871,-.653;-6.3624,-1.4466,.5171;-5.3288,2.0129,-1.773;-6.9695,.2617,-1.1711; -1054.05060619 2021.41453984 -3075.46514603 -5449.27912802 2373.81398199 -2103.59275393 1049.54214774 2.00429564 84.999941142994 84.999941142994 169.999882285987 -102.375170581996 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.3685 -524.1623 -523.9294 -392.1741 -282.1489 -281.4438 -281.2394 -281.2352 -281.1855 -281.1687 -280.6053 -280.1405 -279.8156 -279.8094 -279.7518 -279.7373 -279.7356 -279.7025 -279.6935 -279.6577 -279.6363 -279.6339 -279.5992 -279.5531 -32.7599 -32.7390 -32.1002 -28.8794 -26.8159 -26.4265 -25.1917 -25.0547 -24.0511 -23.7153 -23.5925 -23.4631 -22.9822 -21.8761 -20.8277 -20.3144 -20.0827 -20.0022 -19.6082 -19.0444 -18.6347 -17.9418 -17.8371 -17.3729 -16.6350 -16.4484 -16.2505 -16.1238 -15.9678 -15.7536 -15.0152 -14.9319 -14.8459 -14.7609 -14.5135 -14.3521 -14.2723 -14.0622 -13.9151 -13.8430 -13.6208 -13.5370 -13.2775 -13.0830 -12.7974 -12.7016 -12.5605 -12.5058 -12.1873 -11.9146 -11.8518 -11.7186 -11.2880 -10.6796 -10.2008 -9.7556 -9.4771 -9.2998 -8.8958 -8.6331 -7.9258 1.3474 1.4426 1.7971 1.9229 2.0436 2.3511 3.2114 3.4136 3.7204 3.8092 3.9252 4.2577 4.3321 4.4449 4.5475 4.6990 4.9126 4.9714 5.1668 5.2483 5.2968 5.4075 5.5566 5.7936 5.8834 5.9202 6.0439 6.1207 6.2838 6.4016 6.5227 6.7115 6.8237 6.9057 7.2346 7.3089 7.5690 7.5966 7.6617 7.7325 7.7926 7.8966 8.0436 8.1265 8.2475 8.2863 8.4207 8.5646 8.7339 8.8091 8.8797 9.0176 9.1552 9.2487 9.4885 9.6058 9.7321 9.8780 10.0859 10.1361 10.1893 10.4272 10.4888 10.6191 10.7895 10.8482 11.0219 11.0544 11.1677 11.2427 11.3794 11.4930 11.6154 11.7912 11.8375 11.8795 11.9765 12.1029 12.3171 12.3817 12.6502 12.6757 12.7941 12.8998 13.0186 13.0911 13.3354 13.3741 13.5026 13.5575 13.5812 13.6363 13.7238 13.8088 13.9151 14.0265 14.0687 14.1005 14.2040 14.2567 14.4429 14.5847 14.6489 14.7247 14.7907 14.8934 15.0700 15.2895 15.3164 15.4074 15.4410 15.5633 15.6582 15.7827 15.9240 15.9398 16.0550 16.1806 16.4229 16.5519 16.6007 16.7466 16.9483 17.0444 17.1624 17.2941 17.5194 17.6416 17.8123 18.0291 18.2689 18.3295 18.6756 18.8153 19.0139 19.0684 19.2156 19.4160 19.5859 19.9348 20.0045 20.1987 20.2517 20.4155 20.5879 20.6873 20.8226 20.9826 21.0680 21.1042 21.2215 21.3548 21.5809 21.6927 21.8251 21.8930 22.0629 22.1722 22.4006 22.5526 22.7444 22.8617 22.9875 23.1962 23.3062 23.4248 23.5187 23.6098 23.8247 23.9647 24.1612 24.2602 24.5735 24.7157 24.8499 24.9329 25.2350 25.2727 25.3625 25.5746 25.6724 25.7684 25.9607 26.1247 26.2020 26.3666 26.4920 26.6635 27.0486 27.0698 27.2411 27.2968 27.5948 27.6485 27.9554 28.0445 28.2751 28.5359 28.6523 28.7863 28.9547 29.1864 29.3740 29.4367 29.5171 29.5472 29.8721 30.0941 30.2359 30.3264 30.4304 30.6608 30.7733 30.8821 31.0521 31.2801 31.3807 31.4822 31.6647 31.8181 31.8889 31.9852 32.2579 32.3953 32.4539 32.5726 32.7928 32.8581 33.1900 33.2617 33.3422 33.5938 33.6778 33.7467 34.0812 34.2560 34.4914 34.6375 34.9268 34.9718 35.0354 35.0904 35.3887 35.5388 35.6764 35.7976 36.0140 36.2660 36.4876 36.5556 36.8761 36.9578 37.0462 37.2046 37.5326 37.6537 37.7270 37.7340 37.8696 38.0540 38.1743 38.2528 38.4483 38.5265 38.5881 38.6691 38.8207 38.8478 39.0942 39.1729 39.3342 39.5402 39.6322 39.9342 39.9569 40.0723 40.4666 40.5677 40.6556 40.7785 40.9173 41.0509 41.2231 41.3842 41.6384 41.7446 41.8670 41.9976 42.1385 42.5185 42.5989 42.7635 42.8814 43.1270 43.2357 43.3159 43.4436 43.5448 43.7827 43.8556 43.9795 44.1056 44.3036 44.4247 44.7397 44.8402 44.9713 45.0979 45.3687 45.4197 45.5639 45.7955 45.8501 46.0821 46.2595 46.3879 46.4356 46.6434 46.9059 47.0127 47.1136 47.3022 47.5582 47.7318 47.8997 47.9336 48.2517 48.4740 48.6465 49.1153 49.2614 49.4030 49.8172 49.8762 50.0615 50.2533 50.4741 50.6516 50.8888 51.0794 51.2457 51.5576 51.8499 52.0247 52.1253 52.5991 52.7204 52.7610 52.8294 53.2338 53.3405 53.5297 53.9192 54.3897 54.6898 54.7618 55.0704 55.3506 55.4686 55.7042 56.1094 56.1523 56.4186 56.6937 56.8734 57.0266 57.2104 57.3936 57.4911 57.7637 57.9146 58.1251 58.2920 58.5089 58.8210 59.2835 59.4763 59.7739 59.9343 60.1849 60.3861 60.9177 61.3672 61.7797 61.8576 62.3252 62.7066 63.0351 63.1418 63.4863 63.5164 63.8271 64.1672 64.4743 64.5807 65.0395 65.4168 65.7379 65.8077 66.2075 66.3181 66.5459 66.6506 66.9229 67.1138 67.4546 67.6207 67.6874 67.8673 67.9327 68.3304 68.3638 68.9056 69.0932 69.1655 69.3551 69.5284 69.7736 70.2300 70.2463 70.5236 71.1955 71.9886 72.2154 72.5488 72.7564 72.8867 73.4012 73.9333 74.0875 74.2580 74.4154 74.5342 74.9826 75.1631 75.5197 75.5826 75.9542 76.0519 76.1529 76.3496 76.5324 76.6543 76.7876 76.9576 77.1746 77.2760 77.6556 77.7533 77.8633 77.8981 78.0015 78.2996 78.4204 78.5933 78.7490 78.8408 79.0100 79.1272 79.3725 79.5340 79.5929 79.7238 79.9238 80.1173 80.3641 80.5124 80.6205 80.7973 81.0489 81.0987 81.5289 81.7283 81.8263 82.0172 82.0891 82.4489 82.5328 82.6024 82.8376 82.9011 83.1151 83.2777 83.5178 83.6032 83.8580 84.0207 84.0892 84.2499 84.4594 84.6248 84.9196 84.9811 85.1386 85.1611 85.2762 85.4709 85.5173 85.5728 85.6437 85.8312 86.0414 86.0563 86.2370 86.2819 86.4014 86.6032 86.6665 86.8525 86.9778 87.1701 87.2674 87.4592 87.5884 87.7659 87.8824 88.1226 88.2239 88.3282 88.6166 88.7202 88.7668 88.7817 89.0733 89.1606 89.2211 89.2485 89.4956 89.6374 89.7921 89.8135 89.9056 90.1718 90.2670 90.3334 90.4919 90.9290 90.9661 91.0856 91.1788 91.4888 91.6248 91.7121 92.0958 92.2404 92.2959 92.4009 92.5997 92.6435 92.7772 92.9823 93.0195 93.1822 93.2634 93.3318 93.4998 93.5480 93.5704 93.7912 94.0002 94.1370 94.1907 94.3053 94.5197 94.8123 94.9116 95.0149 95.1420 95.2041 95.4134 95.5633 95.7220 95.7614 95.9725 96.0718 96.2519 96.3579 96.5964 96.7889 96.8541 96.9246 97.0875 97.2341 97.4653 97.7612 97.8692 98.0125 98.1503 98.1653 98.2562 98.4361 98.5582 98.8061 98.8639 99.0007 99.0745 99.3793 99.5903 99.6402 99.8734 99.9494 100.1717 100.3480 100.6019 100.6635 100.8116 101.1109 101.6123 101.8031 102.1314 102.2705 102.7840 102.9289 103.1567 103.1887 103.3583 103.4567 103.9310 104.1006 104.2024 104.2862 104.6488 104.8522 104.9882 105.1143 105.3817 105.5030 105.5524 105.8104 106.0372 106.1825 106.2652 106.4488 106.4856 106.6846 106.7882 106.8545 107.1537 107.2482 107.3456 107.4605 107.5439 107.6079 107.7415 107.9630 108.0368 108.2607 108.3690 108.5741 108.6552 108.9107 109.1747 109.2119 109.3834 109.5498 109.6575 109.8721 110.0577 110.2871 110.4191 110.6557 110.9627 111.0143 111.2814 111.3320 111.8061 112.0788 112.1257 112.4594 112.6331 112.8060 112.9163 113.1068 113.1606 113.2978 113.5325 113.8032 114.1786 114.2202 114.6378 114.7138 114.8225 115.0600 115.1619 115.5488 115.7279 115.9076 116.1309 116.2360 116.4288 116.4705 116.8996 116.9685 116.9830 117.0901 117.1925 117.3716 117.7221 117.8133 118.0946 118.1327 118.4007 118.5713 118.7369 118.8616 118.9933 119.2338 119.3720 119.4868 119.7112 119.8409 120.1082 120.2172 120.3732 120.5060 120.7011 120.9555 121.1599 121.2811 121.4496 121.5163 121.6438 121.9062 122.0495 122.2233 122.4156 122.6905 122.8810 123.1317 123.3918 123.9308 124.0636 124.4912 124.8138 125.0149 125.4865 125.5831 125.8969 125.9964 126.3056 126.7643 127.3520 127.4034 127.6572 128.0169 128.1961 128.7690 129.2092 129.3452 129.4109 129.5954 129.8008 129.8761 130.1181 130.3236 130.5025 130.7494 130.9521 131.1155 131.3533 131.5127 131.6960 131.7705 131.9316 132.1370 132.3134 132.4449 132.8368 132.9892 133.2094 133.3130 133.5483 133.7775 134.1691 134.5583 134.7907 135.0635 135.2441 135.4425 135.6944 136.3361 136.6653 136.9454 137.2235 137.4390 137.5858 138.0528 138.2796 138.5792 138.5894 138.7581 138.9539 139.3374 139.5375 139.6958 140.0759 140.6117 141.0131 141.1023 141.3085 141.7318 142.2559 142.5365 143.3579 144.0689 144.2736 144.4158 144.4478 144.5601 144.8003 144.9516 145.3381 145.8430 146.1322 146.3323 147.0795 147.1514 147.3355 147.4272 147.7680 147.9933 148.0623 148.2908 148.4218 148.6013 148.8701 149.0999 149.2353 149.4731 149.6605 150.2118 150.5284 150.7177 150.8486 151.2411 151.6725 152.6040 152.6732 153.0606 153.5450 153.5940 153.6914 154.7069 154.8644 154.9663 155.4189 155.5272 155.9981 156.1088 156.9994 157.5089 157.5996 157.6680 158.1640 158.2272 158.4999 158.7331 159.9904 160.9048 161.4646 163.3340 163.7350 163.9073 164.4616 165.9493 166.0942 166.8969 167.7515 168.0722 168.5420 169.4195 169.7580 170.4781 171.9670 172.3666 173.5039 174.9033 176.2369 178.9999 179.9378 180.6971 181.5654 183.4253 185.6619 186.1506 187.7495 189.1538 189.8707 190.4313 191.1752 192.6883 193.3519 195.7140 196.2492 196.9802 201.8338 202.4517 203.3838 206.3795 207.4635 208.3495 618.5645 623.3815 630.2913 631.8036 632.4937 632.8040 633.8222 634.2748 634.4479 635.3813 635.8555 636.5161 636.9620 638.2997 639.3438 640.6451 646.9633 649.9041 656.7036 658.2277 892.3807 1213.0192 1216.1718 1216.9971 -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 O O O N 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 -0.315116 -0.293705 -0.309254 -0.332358 0.146690 0.008619 -0.264804 0.182840 -0.120421 -0.041270 0.262348 0.371077 -0.186664 -0.261916 0.265567 -0.219073 -0.228247 -0.164672 -0.070047 -0.009820 -0.145255 -0.088681 -0.122045 -0.148221 0.082587 0.076763 0.094265 0.080899 0.085402 0.095539 0.120893 0.103442 0.124825 0.121119 0.117930 0.118543 0.131423 0.127766 0.111264 0.120376 0.122712 0.125261 0.123419 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 O O O N 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 8.3151 8.2937 8.3093 7.3324 5.8533 5.9914 6.2648 5.8172 6.1204 6.0413 5.7377 5.6289 6.1867 6.2619 5.7344 6.2191 6.2282 6.1647 6.0700 6.0098 6.1453 6.0887 6.1220 6.1482 0.9174 0.9232 0.9057 0.9191 0.9146 0.9045 0.8791 0.8966 0.8752 0.8789 0.8821 0.8815 0.8686 0.8722 0.8887 0.8796 0.8773 0.8747 0.8766 8.0000 8.0000 8.0000 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 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 -0.3151 -0.2937 -0.3093 -0.3324 0.1467 0.0086 -0.2648 0.1828 -0.1204 -0.0413 0.2623 0.3711 -0.1867 -0.2619 0.2656 -0.2191 -0.2282 -0.1647 -0.0700 -0.0098 -0.1453 -0.0887 -0.1220 -0.1482 0.0826 0.0768 0.0943 0.0809 0.0854 0.0955 0.1209 0.1034 0.1248 0.1211 0.1179 0.1185 0.1314 0.1278 0.1113 0.1204 0.1227 0.1253 0.1234 2.0773 2.1068 2.0729 3.0107 3.7593 3.9278 3.9682 3.8992 3.9499 3.8363 3.7233 4.0010 3.9147 4.0568 3.7972 3.9226 4.0398 3.9293 3.9041 4.0697 3.8376 3.9378 3.9536 3.9612 1.0482 1.0000 1.0063 1.0079 1.0068 1.0102 1.0165 1.0093 1.0074 1.0162 1.0162 1.0168 1.0074 0.9990 0.9995 1.0032 0.9992 1.0003 1.0008 2.0773 2.1068 2.0729 3.0107 3.7593 3.9278 3.9682 3.8992 3.9499 3.8363 3.7233 4.0010 3.9147 4.0568 3.7972 3.9226 4.0398 3.9293 3.9041 4.0697 3.8376 3.9378 3.9536 3.9612 1.0482 1.0000 1.0063 1.0079 1.0068 1.0102 1.0165 1.0093 1.0074 1.0162 1.0162 1.0168 1.0074 0.9990 0.9995 1.0032 0.9992 1.0003 1.0008 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9428 0.9957 0.8731 1.1319 0.9019 0.9898 1.4012 1.4630 0.9344 0.9576 0.9844 1.0057 0.9871 0.9924 0.9853 0.9909 1.3838 1.3562 1.3960 0.9857 1.4115 0.9779 1.3645 1.4200 1.3091 0.9789 0.9802 1.4034 1.3584 1.4702 0.9943 1.4550 0.9741 1.4314 0.9645 1.3394 0.9809 1.4488 0.9962 0.9851 1.4207 0.9762 1.4389 0.9725 0.9784 0 5 0 7 1 4 1 11 2 10 2 14 3 11 3 19 4 5 4 6 4 24 5 25 5 26 6 27 6 28 6 29 7 8 7 9 8 12 8 30 9 13 9 31 10 12 10 13 11 15 12 32 13 33 14 16 14 17 15 18 15 34 16 21 16 35 17 22 17 36 18 20 18 37 19 20 19 38 20 39 21 23 21 40 22 23 22 41 23 42 -0.023682832 -1054.074289018346 6.59675 -6.42224 0.17451 0.15170 -0.24534 -0.09364 -0.79027 0.88478 0.09451 0.21944 0.55777