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 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 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 3 248.19139999999987 AuxInfo=1/0/N:11,12,18,10,20,19,17,16,8,7,6,13,9,15,14,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:46nOOCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s3;s4s7;s3;s4;s9;s9;s2;s13;s14;s14;s15;s15;s16;s17s19;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:2.0886,-.0192,-.8815;-.7692,.9232,-.6019;2.5793,.9384,.0448;1.0827,-.61,-.0735;.2242,.6067,.3443;1.299,1.7107,.417;2.9604,.0568,1.2524;1.8816,-1.0375,1.1757;3.7249,1.7413,-.554;.3695,-1.7252,-.7898;3.3524,2.436,-1.86;4.2718,2.7468,.4556;-2.0717,1.0662,-.0843;-2.7073,-.2489,.2864;-3.1587,-1.1322,-.7035;-2.7995,-.618,1.6228;-3.6736,-2.363,-.3142;-3.1108,-.764,-2.1586;-3.3141,-1.8501,1.9997;-3.7489,-2.7281,1.0226;-.2316,.4184,1.3225;1.0698,2.4793,-.3222;1.358,2.1929,1.3937;2.9533,.605,2.195;3.9622,-.3585,1.1236;2.3237,-2.0225,1.0193;1.2602,-1.1042,2.0704;4.5211,1.0209,-.7764;-.416,-2.1397,-.1575;-.0899,-1.379,-1.7133;1.0665,-2.5276,-1.0339;2.6037,3.2154,-1.7071;4.2306,2.9176,-2.2932;2.96,1.7338,-2.5933;5.1327,3.2745,.0435;4.5969,2.2692,1.3807;3.5242,3.4998,.7134;-2.6499,1.5686,-.863;-2.0775,1.7332,.7889;-2.4641,.0752,2.3861;-4.0232,-3.0521,-1.0737;-3.354,-1.6191,-2.7876;-3.8317,.0231,-2.3917;-2.1291,-.3981,-2.456;-3.3736,-2.1187,3.0461;-4.151,-3.6949,1.2961; 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 1266 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 984 ENuc 1676.7364961268 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 5.285e-06 Time for diagonalization 0.410 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.228 sec Total time needed 0.643 sec 8 8 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 1 248.19139999999987 AuxInfo=1/0/N:11,12,18,10,20,19,17,16,8,7,6,13,9,15,14,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:46nOOCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s3;s4s7;s3;s4;s9;s9;s2;s13;s14;s14;s15;s15;s16;s17s19;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:2.0886,-.0192,-.8815;-.7692,.9232,-.6019;2.5793,.9384,.0448;1.0827,-.61,-.0735;.2242,.6067,.3443;1.299,1.7107,.417;2.9604,.0568,1.2524;1.8816,-1.0375,1.1757;3.7249,1.7413,-.554;.3695,-1.7252,-.7898;3.3524,2.436,-1.86;4.2718,2.7468,.4556;-2.0717,1.0662,-.0843;-2.7073,-.2489,.2864;-3.1587,-1.1322,-.7035;-2.7995,-.618,1.6228;-3.6736,-2.363,-.3142;-3.1108,-.764,-2.1586;-3.3141,-1.8501,1.9997;-3.7489,-2.7281,1.0226;-.2316,.4184,1.3225;1.0698,2.4793,-.3222;1.358,2.1929,1.3937;2.9533,.605,2.195;3.9622,-.3585,1.1236;2.3236,-2.0225,1.0193;1.2602,-1.1042,2.0704;4.5211,1.0209,-.7764;-.416,-2.1397,-.1575;-.0899,-1.379,-1.7133;1.0665,-2.5276,-1.0339;2.6037,3.2154,-1.7071;4.2306,2.9176,-2.2932;2.96,1.7338,-2.5933;5.1327,3.2745,.0435;4.5969,2.2692,1.3807;3.5242,3.4998,.7134;-2.6499,1.5686,-.863;-2.0775,1.7332,.7889;-2.4641,.0752,2.3861;-4.0232,-3.0521,-1.0737;-3.354,-1.6191,-2.7876;-3.8317,.0231,-2.3917;-2.1291,-.3981,-2.456;-3.3736,-2.1187,3.0461;-4.151,-3.6949,1.2961; 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 4 248.19139999999987 AuxInfo=1/0/N:11,12,18,10,20,19,17,16,8,7,6,13,9,15,14,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:46nOOCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s3;s4s7;s3;s4;s9;s9;s2;s13;s14;s14;s15;s15;s16;s17s19;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:2.0886,-.0192,-.8815;-.7692,.9232,-.6019;2.5793,.9384,.0448;1.0827,-.61,-.0735;.2242,.6067,.3443;1.299,1.7107,.417;2.9604,.0568,1.2524;1.8816,-1.0375,1.1757;3.7249,1.7413,-.554;.3695,-1.7252,-.7898;3.3524,2.436,-1.86;4.2718,2.7468,.4556;-2.0717,1.0662,-.0843;-2.7073,-.2489,.2864;-3.1587,-1.1322,-.7035;-2.7995,-.618,1.6228;-3.6736,-2.363,-.3142;-3.1108,-.764,-2.1586;-3.3141,-1.8501,1.9997;-3.7489,-2.7281,1.0226;-.2316,.4184,1.3225;1.0698,2.4793,-.3222;1.358,2.1929,1.3937;2.9533,.605,2.195;3.9622,-.3585,1.1236;2.3237,-2.0225,1.0193;1.2602,-1.1042,2.0704;4.5211,1.0209,-.7764;-.416,-2.1397,-.1575;-.0899,-1.379,-1.7133;1.0665,-2.5276,-1.0339;2.6037,3.2154,-1.7071;4.2306,2.9176,-2.2932;2.96,1.7338,-2.5933;5.1327,3.2745,.0435;4.5969,2.2692,1.3807;3.5242,3.4998,.7134;-2.6499,1.5686,-.863;-2.0775,1.7332,.7889;-2.4641,.0752,2.3861;-4.0232,-3.0521,-1.0737;-3.354,-1.6191,-2.7876;-3.8317,.0231,-2.3917;-2.1291,-.3981,-2.456;-3.3736,-2.1187,3.0461;-4.151,-3.6949,1.2961; -852.10122140 1676.73649613 -2528.83771752 -4487.30825887 1958.47054134 -1700.19535321 848.09413182 2.00472482 75.000030080888 75.000030080888 150.000060161775 -85.354048702345 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -523.3198 -523.0068 -280.9679 -280.8565 -280.8554 -280.8474 -280.0181 -279.8126 -279.7753 -279.7532 -279.7051 -279.6582 -279.5933 -279.4220 -279.3761 -279.3656 -279.2897 -279.2141 -279.0163 -278.9587 -31.9568 -31.3105 -26.8107 -25.2991 -24.9077 -24.3905 -24.0454 -23.5785 -23.3740 -21.9815 -21.5938 -21.4692 -21.1309 -19.5912 -19.3820 -19.2524 -18.6191 -17.9873 -17.6785 -16.7894 -16.4262 -16.2354 -16.1276 -15.6181 -15.2633 -15.0367 -14.7308 -14.4856 -14.2808 -14.1468 -14.0557 -13.8841 -13.6832 -13.6106 -13.5166 -13.1688 -13.1126 -12.7895 -12.5909 -12.5355 -12.2751 -12.1681 -11.9476 -11.9126 -11.7229 -11.5154 -11.4443 -11.3472 -10.8970 -10.8428 -10.5885 -9.9002 -9.3075 -9.1126 -8.9203 1.5412 1.7331 2.8884 3.3453 3.4786 3.6473 3.8443 3.9378 4.1133 4.3201 4.4951 4.5640 4.8065 4.8793 4.9680 5.0527 5.1905 5.3336 5.4371 5.6139 5.6737 5.7610 5.8185 5.8707 6.1718 6.2172 6.3409 6.4321 6.4906 6.5946 6.8146 6.9190 6.9761 7.1228 7.2126 7.3810 7.5281 7.5976 7.7266 7.8903 8.0673 8.1464 8.2702 8.3875 8.4145 8.5267 8.7241 8.9754 9.0646 9.2748 9.3787 9.5661 9.7170 9.8777 9.9368 10.0344 10.1823 10.3629 10.4232 10.5620 10.6214 10.8903 10.9430 11.0636 11.2033 11.3886 11.6280 11.7959 11.8342 11.9027 11.9861 12.1213 12.3571 12.3585 12.4845 12.5568 12.7862 12.9098 12.9462 13.0764 13.1775 13.3843 13.4421 13.5803 13.6664 13.7308 13.8503 13.8801 13.9952 14.0914 14.1337 14.2382 14.3525 14.3786 14.4447 14.5288 14.6689 14.8051 14.8868 14.9931 15.0667 15.2653 15.3733 15.3896 15.4734 15.6061 15.7647 15.7708 15.8726 16.0189 16.0827 16.1371 16.1811 16.3305 16.4973 16.5747 16.7066 16.8264 16.9625 17.0311 17.2291 17.3812 17.5167 17.8269 17.9485 18.1689 18.4186 18.5069 18.6880 18.8448 18.9623 19.0519 19.4286 19.6753 20.1552 20.4203 20.5457 20.6366 20.8305 20.9584 21.1571 21.4359 21.4645 21.5939 21.8079 21.9511 22.2406 22.3238 22.4210 22.6009 23.0320 23.1178 23.3117 23.4726 23.7472 23.7666 23.9102 24.1267 24.2154 24.2891 24.5983 24.8488 24.9636 25.2483 25.3327 25.5207 25.6195 25.7228 25.8064 26.0716 26.1041 26.4301 26.6278 26.9352 27.1552 27.3189 27.5016 27.6110 27.7060 27.8753 28.1583 28.2421 28.4118 28.5738 28.7120 28.8463 28.9455 29.0090 29.2153 29.4983 29.5382 29.6904 29.7313 30.0919 30.1497 30.2559 30.4701 30.6147 30.7781 30.8646 30.8908 31.0308 31.2482 31.5439 31.7409 31.9639 32.1143 32.1295 32.1754 32.2321 32.3596 32.6256 32.7349 32.9297 32.9947 33.2625 33.4466 33.5186 33.5273 33.6319 33.7919 34.0012 34.0363 34.1578 34.3758 34.5355 34.6784 34.7856 34.9962 35.0860 35.1798 35.3877 35.6394 35.7536 35.9590 36.1968 36.3092 36.5470 36.8246 36.9582 37.0050 37.1243 37.1855 37.4233 37.5129 37.7756 37.9225 38.1472 38.3528 38.4661 38.6776 38.7446 38.8941 39.1839 39.3335 39.4849 39.5362 39.5705 39.7647 39.9816 40.0571 40.2904 40.4521 40.5780 40.6376 40.8601 40.9477 41.1167 41.2691 41.3879 41.5015 41.6231 41.6986 41.9316 42.2833 42.3864 42.5909 42.6433 42.7965 42.9382 43.0448 43.1938 43.3904 43.4810 43.5265 43.5888 43.8907 43.9722 44.1180 44.3216 44.5338 44.6231 44.8074 44.8602 44.9241 45.1228 45.2557 45.3391 45.5516 45.6764 45.8374 45.9629 46.1672 46.2678 46.3922 46.5779 46.8166 47.1000 47.2680 47.3609 47.7202 47.8016 47.8429 47.9539 48.3708 48.5142 48.7610 48.9212 49.1193 49.3667 49.5221 49.5762 50.0097 50.1054 50.2316 50.3947 50.5528 50.8480 50.9944 51.3868 51.5212 51.9163 52.2472 52.4192 52.7049 53.1785 53.4559 53.7627 54.0142 54.3454 54.7392 55.0849 55.7622 55.8381 55.9146 56.3604 56.7574 57.0390 57.4610 57.6686 57.9606 58.1938 58.3045 58.3931 58.8164 58.9782 59.1736 59.6470 59.7916 59.9523 60.1078 60.5439 60.7827 60.9871 61.8434 62.0610 62.2500 62.7878 63.1523 63.4769 63.8667 64.0004 64.0719 64.5477 64.6830 64.9413 65.2424 65.7037 65.7365 66.2169 66.4798 66.8307 67.0003 67.4211 67.6128 67.9449 68.1491 68.7785 68.8741 69.1576 69.5998 69.9371 70.2255 70.4603 70.6611 70.9654 71.2502 71.4320 71.6184 71.8717 72.0149 72.2700 72.7040 73.0933 73.1748 73.3008 73.5950 73.6070 74.0246 74.2087 74.5747 74.7295 74.9900 75.1928 75.4343 75.7157 76.0116 76.1606 76.3794 76.6326 76.7262 77.0176 77.1737 77.2852 77.5165 77.7293 77.9584 78.0010 78.2367 78.3944 78.4797 78.7272 78.8168 78.8868 79.0072 79.2131 79.4877 79.5429 79.6018 79.7877 79.9175 80.0670 80.2743 80.3983 80.6551 80.7459 81.1356 81.2301 81.3294 81.5375 81.6882 81.9021 82.0594 82.3559 82.5628 82.7170 82.8193 83.0518 83.1195 83.3318 83.5614 83.6676 83.8145 84.0236 84.2587 84.3933 84.5685 84.7460 85.0135 85.0874 85.2684 85.4057 85.5104 85.6593 85.7560 85.8257 85.8936 86.0400 86.0960 86.2695 86.4932 86.5873 86.6798 86.7724 87.0311 87.3554 87.4441 87.5001 87.8943 88.0375 88.2956 88.4136 88.5866 88.6700 88.8660 89.0106 89.1688 89.2450 89.3576 89.5222 89.6903 89.7556 89.9869 90.1598 90.3859 90.5897 90.6233 90.8966 91.0518 91.2442 91.4466 91.5683 91.6950 92.0484 92.0824 92.1698 92.3840 92.6417 92.7559 92.9228 93.1554 93.1898 93.2708 93.2873 93.7169 93.8669 93.9747 94.0457 94.1025 94.2899 94.4223 94.5825 94.8442 95.0457 95.2850 95.4141 95.4745 95.6137 95.7714 95.8541 95.9355 96.2238 96.3361 96.5716 96.6938 96.7648 97.0202 97.1135 97.1940 97.5569 97.6798 97.8147 97.8728 97.9074 98.1211 98.2642 98.3810 98.3996 98.7572 98.8697 99.0222 99.1168 99.1452 99.2313 99.3960 99.6639 99.8465 100.0571 100.2329 100.2994 100.3930 100.6525 100.7917 100.9669 101.2368 101.3412 101.7184 101.8800 102.0332 102.2261 102.2287 102.3661 102.5920 102.7882 102.9002 103.0391 103.2322 103.4647 103.5110 103.5740 103.8118 104.1434 104.2389 104.3966 104.6064 104.9391 105.1175 105.3102 105.4096 105.6292 105.6547 105.9943 106.0555 106.2076 106.4557 106.6261 106.7084 106.7478 106.9183 107.3345 107.4604 107.4951 107.5833 107.7640 107.8661 108.0463 108.2408 108.4492 108.5753 108.6823 108.9870 109.0289 109.3128 109.6045 109.8349 109.9502 110.0842 110.1620 110.3697 110.7048 110.7902 111.2204 111.3622 111.4053 111.6165 111.8097 112.0260 112.2718 112.3688 112.4727 112.5366 112.6697 113.0225 113.0408 113.1083 113.3482 113.4502 113.6592 113.7283 113.9559 114.0602 114.2750 114.5530 114.6299 114.8318 114.9747 115.0563 115.2508 115.3480 115.6716 115.7851 115.9686 116.1158 116.3283 116.4389 116.5572 116.6415 116.9055 116.9489 117.2399 117.2796 117.3819 117.6310 117.7498 118.0008 118.0417 118.2269 118.4188 118.5906 118.6100 118.6993 118.8215 118.9064 119.0296 119.1764 119.3458 119.4924 119.7014 119.9295 119.9530 120.1136 120.4025 120.5421 120.7212 120.7790 120.9702 121.1096 121.4747 121.5808 121.7463 121.9633 122.2230 122.3534 122.4957 122.6755 122.7193 122.8319 123.3036 123.5665 123.9751 124.0911 124.3760 124.6120 124.9739 125.2202 125.4911 125.7999 126.0881 126.2420 126.4831 126.5779 127.0774 127.2804 127.4979 127.6853 127.9173 128.1999 128.2790 128.5700 128.7375 129.0945 129.1810 129.4397 129.4938 129.6634 129.7384 129.9009 130.2162 130.3584 130.5694 130.8419 130.9384 131.0282 131.8615 132.0244 132.4079 132.5599 132.6019 132.8176 133.0227 133.2166 133.4422 133.7121 133.7974 134.0758 134.1204 134.4146 134.6224 134.9285 135.3577 135.4241 135.4681 135.7417 135.9110 136.1592 136.6442 136.9102 137.0245 137.1956 137.2896 137.7033 137.8095 138.0794 138.4768 138.7090 138.8961 139.1947 139.8004 139.8577 140.3173 140.4462 140.9005 141.0283 141.3764 141.5166 141.7202 141.9184 142.7185 142.8608 142.9345 143.4736 143.6573 143.9457 144.3746 144.4227 144.6711 145.2169 145.3651 145.5834 145.7085 145.9993 146.0286 146.3302 146.6972 146.8481 147.1321 147.3457 147.4494 147.7089 147.7549 147.8105 148.1031 148.3699 148.5113 148.7683 149.0708 149.4865 149.5765 149.7699 149.9726 150.1425 150.3459 150.5133 150.6768 151.3068 151.3935 151.6372 151.7496 152.1343 152.5419 152.7622 153.0185 153.1466 153.3893 153.9509 153.9678 154.1962 154.2522 154.8639 155.3364 155.5773 156.1404 156.2256 156.4854 156.8264 157.0895 157.3687 157.7070 157.9009 158.3757 158.4582 158.7494 158.8528 159.1258 159.5100 159.7166 160.0855 160.3796 160.5994 161.5203 161.7299 162.4052 162.6756 162.8380 163.2572 165.1304 165.8370 166.5777 166.8049 167.4652 167.8796 168.7605 169.1051 171.0261 175.8977 176.4988 179.7086 181.8980 183.0205 189.3964 190.8351 191.0142 194.4619 195.1209 197.6687 204.5386 205.2541 207.8429 210.7333 619.2464 620.3738 632.7379 635.1811 635.6382 636.3654 637.0648 637.2897 639.9352 641.2744 642.0881 644.8017 646.0017 647.2158 648.1526 649.5864 650.1852 659.3843 1215.5687 1219.1763 -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 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 -0.359725 -0.338270 0.357315 0.434536 0.050611 -0.301870 -0.216725 -0.246925 -0.008521 -0.338138 -0.271839 -0.293069 0.020094 0.036558 -0.090022 -0.133291 -0.083898 -0.256995 -0.148786 -0.125651 0.057397 0.095649 0.085491 0.074293 0.086925 0.078869 0.076127 0.031907 0.084707 0.104232 0.090859 0.066277 0.082858 0.107057 0.089168 0.088883 0.079120 0.098625 0.084381 0.112779 0.104496 0.079953 0.100388 0.105723 0.123906 0.124538 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 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 8.3597 8.3383 5.6427 5.5655 5.9494 6.3019 6.2167 6.2469 6.0085 6.3381 6.2718 6.2931 5.9799 5.9634 6.0900 6.1333 6.0839 6.2570 6.1488 6.1257 0.9426 0.9044 0.9145 0.9257 0.9131 0.9211 0.9239 0.9681 0.9153 0.8958 0.9091 0.9337 0.9171 0.8929 0.9108 0.9111 0.9209 0.9014 0.9156 0.8872 0.8955 0.9200 0.8996 0.8943 0.8761 0.8755 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 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 -0.3597 -0.3383 0.3573 0.4345 0.0506 -0.3019 -0.2167 -0.2469 -0.0085 -0.3381 -0.2718 -0.2931 0.0201 0.0366 -0.0900 -0.1333 -0.0839 -0.2570 -0.1488 -0.1257 0.0574 0.0956 0.0855 0.0743 0.0869 0.0789 0.0761 0.0319 0.0847 0.1042 0.0909 0.0663 0.0829 0.1071 0.0892 0.0889 0.0791 0.0986 0.0844 0.1128 0.1045 0.0800 0.1004 0.1057 0.1239 0.1245 2.1058 1.9654 3.7269 3.5729 4.0369 4.0871 3.9549 3.9991 3.7907 3.9478 3.9457 3.9466 3.9332 3.4711 3.8098 3.9135 3.9162 3.9219 3.9988 3.9793 1.0148 1.0371 1.0141 1.0163 1.0158 1.0168 1.0131 1.0238 0.9972 1.0080 1.0146 1.0068 1.0044 1.0177 1.0077 1.0032 1.0012 0.9927 0.9937 1.0069 1.0080 1.0080 0.9947 1.0070 1.0016 0.9996 2.1058 1.9654 3.7269 3.5729 4.0369 4.0871 3.9549 3.9991 3.7907 3.9478 3.9457 3.9466 3.9332 3.4711 3.8098 3.9135 3.9162 3.9219 3.9988 3.9793 1.0148 1.0371 1.0141 1.0163 1.0158 1.0168 1.0131 1.0238 0.9972 1.0080 1.0146 1.0068 1.0044 1.0177 1.0077 1.0032 1.0012 0.9927 0.9937 1.0069 1.0080 1.0080 0.9947 1.0070 1.0016 0.9996 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9881 0.9981 0.9145 0.9605 0.9459 0.9165 0.8822 0.9414 0.8958 0.8255 0.9850 0.9872 1.0408 1.0084 0.9558 1.0133 1.0234 1.0239 1.0032 0.9690 0.9293 1.0186 0.9918 1.0198 0.9997 0.9820 0.9991 0.9941 0.9980 0.9971 0.9838 0.8701 1.0016 1.0332 1.3062 1.3538 1.4434 0.9575 1.4471 0.9834 1.4348 0.9764 0.9899 0.9923 0.9941 1.4479 0.9760 0.9759 0 2 0 3 1 4 1 12 2 5 2 6 2 8 3 4 3 7 3 9 4 5 4 20 5 21 5 22 6 7 6 23 6 24 7 25 7 26 8 10 8 11 8 27 9 28 9 29 9 30 10 31 10 32 10 33 11 34 11 35 11 36 12 13 12 37 12 38 13 14 13 15 14 16 14 17 15 18 15 39 16 19 16 40 17 41 17 42 17 43 18 19 18 44 19 45 -0.024915417 -852.126136814771 12.01117 -12.28890 -0.27774 6.23333 -6.23137 0.00196 -1.31575 2.01521 0.69946 0.75259 1.91292