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:20,19,11,12,16,6,7,18,15,17,8,10,14,4,13,5,9,3,2,1/E:(3,4)(6,7)/CRV:2.2,9.2,10.3,11.3,12.3,13.3,17.3,19.1/rA:46nOO1CCCCCC3C3C3CCCC3C2CC3CC2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s13;s14;s14;s17;s15;s18;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s17;s18;s18;s19;s20;s20;s20;/rC:-.9051,.0602,.3341;.3053,-.6276,2.0839;2.248,1.6093,.8712;2.784,.234,.6721;1.3564,.5309,.2669;2.0038,2.1019,2.2751;2.6585,2.7039,-.0835;3.8008,-.0782,-.3654;.2412,-.0723,1.0113;3.8416,-1.2032,-1.0836;2.8399,-2.3077,-.9485;4.9166,-1.4425,-2.0987;-2.0862,-.5085,.8885;-3.3131,.1173,.2542;-2.0704,-1.9577,.6771;-4.5795,-.2998,.9373;-3.2224,.9487,-.783;-4.3446,1.6331,-1.4963;-2.0803,-3.1426,.4811;-4.4985,1.106,-2.9207;2.8646,-.3496,1.5866;1.1696,.6461,-.7948;1.7589,1.3037,2.973;2.9023,2.5961,2.6496;1.1937,2.8333,2.2982;3.6009,3.1556,.2325;2.7873,2.3432,-1.1039;1.9057,3.4938,-.1048;4.5797,.6636,-.5209;3.3396,-3.2459,-.6944;2.0833,-2.1184,-.1893;2.3281,-2.482,-1.8986;4.4868,-1.6015,-3.091;5.6151,-.6085,-2.1621;5.4863,-2.3447,-1.8622;-2.1249,-.313,1.9663;-4.5364,-.0743,2.0055;-5.4577,.1938,.5295;-4.741,-1.3767,.8505;-2.2434,1.1627,-1.1984;-4.1267,2.7041,-1.5379;-5.2901,1.533,-.9632;-2.0778,-4.1956,.3061;-4.771,.05,-2.9218;-5.2748,1.6522,-3.4578;-3.5703,1.2097,-3.4849; 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 1545.5932023065 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 1.131e-05 Time for diagonalization 0.796 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.584 sec Total time needed 1.390 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:20,19,11,12,16,6,7,18,15,17,8,10,14,4,13,5,9,3,2,1/E:(3,4)(6,7)/CRV:2.2,9.2,10.3,11.3,12.3,13.3,17.3,19.1/rA:46nOO1CCCCCC3C3C3CCCC3C2CC3CC2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s13;s14;s14;s17;s15;s18;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s17;s18;s18;s19;s20;s20;s20;/rC:-.9051,.0602,.3341;.3053,-.6276,2.0839;2.248,1.6093,.8712;2.784,.234,.6721;1.3564,.5309,.2669;2.0038,2.1019,2.2751;2.6585,2.7039,-.0835;3.8008,-.0782,-.3654;.2412,-.0723,1.0113;3.8416,-1.2032,-1.0836;2.8399,-2.3077,-.9485;4.9166,-1.4425,-2.0987;-2.0862,-.5085,.8885;-3.3131,.1173,.2542;-2.0704,-1.9577,.6771;-4.5795,-.2998,.9373;-3.2224,.9487,-.783;-4.3446,1.6331,-1.4963;-2.0803,-3.1426,.4811;-4.4985,1.106,-2.9207;2.8646,-.3496,1.5866;1.1696,.6461,-.7948;1.7589,1.3037,2.973;2.9023,2.5961,2.6496;1.1937,2.8333,2.2982;3.6009,3.1556,.2325;2.7873,2.3432,-1.1039;1.9057,3.4938,-.1048;4.5797,.6636,-.5209;3.3396,-3.2459,-.6944;2.0833,-2.1184,-.1893;2.3281,-2.482,-1.8986;4.4868,-1.6015,-3.091;5.6151,-.6085,-2.1621;5.4863,-2.3447,-1.8622;-2.1249,-.313,1.9663;-4.5364,-.0743,2.0055;-5.4577,.1938,.5295;-4.741,-1.3767,.8505;-2.2434,1.1627,-1.1984;-4.1267,2.7041,-1.5379;-5.2901,1.533,-.9632;-2.0778,-4.1956,.3061;-4.771,.05,-2.9218;-5.2748,1.6522,-3.4578;-3.5703,1.2097,-3.4849; 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 cpcm smd true smdsolvent "WATER" 248.19139999999987 AuxInfo=1/0/N:20,19,11,12,16,6,7,18,15,17,8,10,14,4,13,5,9,3,2,1/E:(3,4)(6,7)/CRV:2.2,9.2,10.3,11.3,12.3,13.3,17.3,19.1/rA:46nOO1CCCCCC3C3C3CCCC3C2CC3CC2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s13;s14;s14;s17;s15;s18;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s17;s18;s18;s19;s20;s20;s20;/rC:-.9051,.0602,.3341;.3053,-.6276,2.0839;2.248,1.6093,.8712;2.784,.234,.6721;1.3564,.5309,.2669;2.0038,2.1019,2.2751;2.6585,2.7039,-.0835;3.8008,-.0782,-.3654;.2412,-.0723,1.0113;3.8416,-1.2032,-1.0836;2.8399,-2.3077,-.9485;4.9166,-1.4425,-2.0987;-2.0862,-.5085,.8885;-3.3131,.1173,.2542;-2.0704,-1.9577,.6771;-4.5795,-.2998,.9373;-3.2224,.9487,-.783;-4.3446,1.6331,-1.4963;-2.0803,-3.1426,.4811;-4.4985,1.106,-2.9207;2.8646,-.3496,1.5866;1.1696,.6461,-.7948;1.7589,1.3037,2.973;2.9023,2.5961,2.6496;1.1937,2.8333,2.2982;3.6009,3.1556,.2325;2.7873,2.3432,-1.1039;1.9057,3.4938,-.1048;4.5797,.6636,-.5209;3.3396,-3.2459,-.6944;2.0833,-2.1184,-.1893;2.3281,-2.482,-1.8986;4.4868,-1.6015,-3.091;5.6151,-.6085,-2.1621;5.4863,-2.3447,-1.8622;-2.1249,-.313,1.9663;-4.5364,-.0743,2.0055;-5.4577,.1938,.5295;-4.741,-1.3767,.8505;-2.2434,1.1627,-1.1984;-4.1267,2.7041,-1.5379;-5.2901,1.533,-.9632;-2.0778,-4.1956,.3061;-4.771,.05,-2.9218;-5.2748,1.6522,-3.4578;-3.5703,1.2097,-3.4849; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2781 GEPOL Volume 2115.5848 GEPOL Surface-area 1285.4869 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -851.99684097 1545.59320231 -2397.59004327 -4224.82276089 1827.23271762 -0.02507056 -1699.97965261 847.98281165 2.00473362 74.999899836976 74.999899836976 149.999799673952 -85.219094847104 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 -524.8932 -523.2151 -283.5046 -282.1500 -280.3003 -280.0541 -280.0140 -279.9601 -279.8625 -279.8060 -279.7503 -279.4684 -279.3835 -279.2843 -279.2345 -279.1672 -279.1458 -279.1358 -279.1314 -279.0862 -33.8487 -31.2882 -27.3868 -26.0434 -25.1400 -24.6377 -23.6173 -23.2968 -22.7952 -21.9757 -21.7645 -21.7182 -21.6930 -20.4909 -19.6565 -18.7009 -18.0130 -17.7646 -17.1215 -16.9691 -16.5966 -16.4943 -16.4108 -15.6792 -15.4084 -15.0133 -14.9981 -14.5115 -14.4116 -14.2793 -14.0746 -13.9369 -13.5523 -13.4993 -13.3253 -13.0216 -12.9621 -12.8583 -12.8087 -12.6334 -12.5192 -12.4399 -12.3204 -12.0309 -11.7533 -11.5433 -11.5082 -11.3584 -10.8958 -10.5053 -10.3768 -10.2604 -9.9839 -9.0982 -8.6974 1.8549 2.2525 2.6778 2.7565 3.1068 3.3536 3.6083 3.7465 3.8772 4.1589 4.3411 4.4871 4.7166 4.7663 4.8096 4.9203 5.0104 5.1285 5.1583 5.3193 5.3689 5.6047 5.7308 5.7835 5.8706 5.9127 6.1322 6.1506 6.2909 6.4152 6.5690 6.6868 6.7113 6.7888 6.8393 6.8972 6.9989 7.0749 7.3227 7.4626 7.5516 7.6864 7.7788 7.9703 7.9968 8.1013 8.1553 8.2694 8.3955 8.5615 8.6684 8.8505 8.9164 9.2653 9.3913 9.5642 9.7377 10.0180 10.1069 10.2404 10.3013 10.4435 10.4880 10.6734 10.7315 10.9401 11.0995 11.1966 11.2928 11.4689 11.5622 11.8467 11.9596 12.0952 12.2882 12.3346 12.4964 12.6114 12.6644 12.7200 12.9742 13.0375 13.2180 13.3601 13.5105 13.5307 13.6459 13.7266 13.7947 13.9580 13.9977 14.1256 14.1475 14.1849 14.3721 14.4484 14.4784 14.5672 14.6251 14.7135 14.7935 14.9602 15.0675 15.1396 15.1696 15.3354 15.3967 15.4525 15.5626 15.6078 15.6446 15.7086 15.7493 15.7915 16.0529 16.1577 16.2831 16.3990 16.4977 16.6105 16.8563 16.9576 17.1479 17.2896 17.5504 17.6284 17.6898 17.7707 17.9480 18.0918 18.2612 18.5669 18.6791 18.7377 18.9190 19.0796 19.1904 19.2475 19.3437 19.7320 19.7923 19.8657 20.0502 20.2445 20.3571 20.5266 20.6395 20.9418 21.0468 21.1578 21.3205 22.0127 22.0491 22.1181 22.3921 22.8116 22.9442 23.2276 23.5042 23.5919 23.7171 23.8328 24.1554 24.3223 24.4137 24.6119 24.7697 24.8724 25.1465 25.4553 25.7068 25.8964 26.1173 26.2654 26.4028 26.5255 26.7469 26.9093 27.0470 27.3178 27.6014 27.6790 27.7927 27.9492 28.0069 28.1215 28.2216 28.3382 28.5235 28.6134 28.7147 28.7974 28.9301 29.0374 29.2744 29.4163 29.5124 29.5905 29.6336 29.8393 29.9759 30.0340 30.1073 30.2429 30.4699 30.5956 30.8710 30.9155 30.9937 31.1640 31.4023 31.5683 31.6989 31.9074 31.9935 32.0926 32.3086 32.3817 32.4866 32.7667 32.9816 33.0414 33.1259 33.3497 33.4033 33.4909 33.6223 33.8574 33.9186 34.0912 34.2197 34.3415 34.3837 34.8640 35.0452 35.1696 35.4521 35.5620 35.7087 35.9173 36.1046 36.1679 36.2322 36.4880 36.6572 36.6939 36.8091 37.0546 37.3384 37.4831 37.6816 37.7831 38.0495 38.1843 38.2241 38.5789 38.6896 38.8168 38.8989 39.0863 39.4386 39.5199 39.6579 39.7693 40.0608 40.2551 40.3870 40.5957 40.6848 40.8680 41.0156 41.1923 41.2006 41.4258 41.5788 41.7200 41.8403 41.9413 42.0490 42.0670 42.3675 42.5121 42.5813 42.6064 42.6716 42.8276 43.0016 43.0939 43.1413 43.2066 43.3272 43.4506 43.6566 43.7706 43.8415 43.9103 44.0450 44.1675 44.2575 44.3603 44.4714 44.6874 44.8189 44.8789 45.0091 45.1455 45.1575 45.6106 45.8651 45.8818 45.9408 46.0392 46.3515 46.4766 46.4816 46.7833 47.0798 47.2486 47.4032 47.5676 47.6148 47.9379 48.0077 48.3161 48.4538 48.5935 48.7980 49.0584 49.2230 49.3889 49.5358 49.9057 50.2950 50.5758 50.9312 51.0753 51.5054 51.5260 51.9917 52.2482 52.8564 53.2647 53.5130 53.7393 53.9483 54.3939 54.9086 55.0358 55.3467 55.6932 56.2835 56.4501 56.6213 57.0814 57.1888 57.4915 57.9523 58.1905 58.6559 58.8457 59.0140 59.2098 59.6247 59.6880 60.0882 60.3720 60.8181 60.8571 61.3616 61.5743 61.9241 62.0257 62.2904 62.6011 62.6884 63.0774 63.4043 63.5693 63.9451 64.3611 64.6429 64.7923 65.5359 65.6966 66.3287 66.7519 67.3429 67.6179 68.0070 68.2587 68.7460 68.9543 69.3385 69.3734 69.8592 70.0113 70.4135 70.7912 70.8479 71.1031 71.3727 71.4860 71.7947 71.8869 71.9340 72.0382 72.3718 72.4337 72.5094 72.8006 72.9136 73.0589 73.2890 73.3662 73.5652 73.7616 74.1122 74.3470 74.4285 74.6038 75.0290 75.0902 75.5297 75.5594 75.7531 76.1906 76.4287 76.8074 76.9158 77.2859 77.6622 77.7912 77.9444 78.2990 78.3280 78.5042 78.6576 78.8291 78.9001 79.1413 79.1599 79.2668 79.5593 79.6520 79.7740 79.9950 80.0783 80.2388 80.3744 80.5293 80.7467 80.8721 81.0617 81.1815 81.2268 81.2814 81.3943 81.5796 81.5919 81.8261 81.8770 81.9730 82.0821 82.1860 82.2593 82.2989 82.5391 82.5973 82.8610 82.9358 83.0531 83.2045 83.2412 83.4793 83.6653 83.8469 83.8589 84.0818 84.1900 84.4751 84.6461 84.7288 84.9063 85.0061 85.0570 85.1999 85.4689 85.6307 85.6790 85.9754 86.0746 86.0840 86.2001 86.4127 86.5103 86.5283 86.6621 86.7421 86.8598 87.0941 87.2514 87.3707 87.4406 87.6007 87.9307 88.0694 88.2280 88.4066 88.5066 88.6187 88.9282 89.0119 89.0716 89.2064 89.4962 89.6470 89.9076 90.0426 90.1596 90.3146 90.4432 90.4514 90.7342 90.7599 90.9571 91.1241 91.2928 91.4008 91.5195 91.8310 91.9992 92.1540 92.2825 92.3290 92.6579 92.8461 93.0526 93.1092 93.2491 93.3689 93.6404 93.7248 94.0978 94.3000 94.5207 94.6706 94.6810 94.9555 95.0526 95.4163 95.5410 95.6195 95.7059 95.7691 96.0250 96.2613 96.3746 96.4838 96.7474 96.9753 97.1098 97.2797 97.4705 97.5454 97.7462 97.8562 98.0385 98.1088 98.1705 98.3721 98.5491 98.6971 98.8541 99.1729 99.2352 99.5539 99.5894 99.7333 99.8609 100.0963 100.1113 100.3047 100.4602 100.5253 100.7763 100.8652 100.9820 101.0796 101.2627 101.6734 101.8569 101.9042 102.0662 102.1509 102.4085 102.5596 102.8124 103.0062 103.0699 103.3266 103.4696 103.7084 103.7591 103.9970 104.2500 104.3190 104.5151 104.8345 105.3752 105.4688 105.5624 105.7207 105.8000 105.9847 106.3717 106.4987 106.6306 107.0836 107.1889 107.2516 107.5688 107.6904 107.8385 108.1437 108.3305 108.5045 108.6288 108.9513 109.0581 109.3533 109.4231 109.6644 109.6996 109.8688 109.9884 110.1719 110.2286 110.4244 110.5458 110.6047 110.7995 111.0269 111.3186 111.4598 111.5312 111.6813 111.7419 111.9103 111.9539 112.2214 112.2818 112.5455 112.7084 112.7379 113.0237 113.0874 113.3332 113.4197 113.5234 113.7880 113.8528 114.0985 114.2508 114.5766 114.6759 114.7993 114.9556 115.0229 115.2755 115.3131 115.5396 115.5913 115.6538 115.8433 115.9411 116.1267 116.2702 116.4423 116.5135 116.5973 116.8379 116.9592 117.2275 117.3106 117.3654 117.5891 117.8268 117.9442 118.0759 118.2025 118.3843 118.5316 118.6501 118.8724 119.1605 119.3393 119.5355 119.7461 120.0223 120.1242 120.2955 120.3869 120.7707 120.9695 121.2673 121.3386 121.4751 121.8671 121.9715 122.3206 122.3643 122.5010 122.8151 123.0874 123.1903 123.5469 123.8634 123.9395 124.2096 124.4580 124.5846 125.0717 125.2048 125.3725 125.4802 125.9165 126.1222 126.6929 126.9516 127.0117 127.2956 127.6681 127.9286 128.3539 128.4013 128.6463 129.1651 129.2709 129.8928 130.0963 130.1226 130.4015 130.5871 130.6860 130.7371 131.1052 131.2631 131.4091 131.4625 131.7699 131.8068 132.3230 132.4854 132.7902 133.2359 133.4251 133.5925 133.7501 134.0286 134.3645 134.7136 134.8644 135.0157 135.0982 135.4811 135.7809 135.8855 136.6112 136.9383 137.1167 137.6563 138.2788 138.5651 138.9710 139.0868 139.5664 139.7558 139.9398 140.0958 140.4788 140.7468 141.2750 141.4309 141.5962 141.6280 141.8830 142.2612 142.3088 142.8566 143.0131 143.0557 143.4908 143.5719 143.9696 144.4279 144.5282 144.7458 144.9657 145.1568 145.1880 145.4525 145.6822 145.9423 146.2736 146.3698 146.7090 146.9437 147.0051 147.1576 147.4259 147.5721 147.8555 148.1091 148.2639 148.5319 148.6502 148.7293 148.8518 149.1701 149.4272 149.5109 149.6069 149.8030 149.9803 150.1115 150.1639 150.3502 150.5939 150.7140 151.0451 151.2859 151.3941 151.5334 151.6855 152.1586 152.2146 152.6842 152.9909 153.1605 153.2681 153.8729 154.3400 154.3647 154.7603 154.9978 155.0521 155.4790 155.8928 156.3314 156.8281 157.1616 157.5898 157.7106 157.7398 157.9767 158.0370 158.3695 158.9954 159.1603 159.2418 159.4354 159.5972 159.7261 160.3496 160.5288 160.8605 161.4178 161.8201 162.1081 165.3425 165.7313 166.4209 168.6710 170.3417 172.3529 173.2582 176.1667 178.1257 179.1542 182.0985 186.6885 187.6608 189.0595 192.7918 193.9485 196.0277 199.4331 205.3822 207.6021 620.4622 621.2243 626.4491 631.2233 632.1291 638.7480 639.2862 641.0285 641.7353 642.5767 643.8314 645.1035 646.0676 648.1121 648.6373 650.7622 651.6145 653.8166 1201.2450 1213.3470 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 -0.280891 -0.493790 0.150638 -0.012720 -0.124203 -0.276711 -0.285836 -0.296162 0.417541 -0.019446 -0.236626 -0.229231 0.204557 -0.094961 -0.511373 -0.252570 -0.155485 -0.080735 0.117996 -0.264653 0.101914 0.098699 0.089971 0.098158 0.100275 0.100540 0.094116 0.098467 0.124464 0.102109 0.077461 0.098644 0.095395 0.090385 0.096190 0.129565 0.104917 0.099480 0.103581 0.129814 0.073726 0.069067 0.286909 0.084184 0.091050 0.085578 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 8.2809 8.4938 5.8494 6.0127 6.1242 6.2767 6.2858 6.2962 5.5825 6.0194 6.2366 6.2292 5.7954 6.0950 6.5114 6.2526 6.1555 6.0807 5.8820 6.2647 0.8981 0.9013 0.9100 0.9018 0.8997 0.8995 0.9059 0.9015 0.8755 0.8979 0.9225 0.9014 0.9046 0.9096 0.9038 0.8704 0.8951 0.9005 0.8964 0.8702 0.9263 0.9309 0.7131 0.9158 0.9089 0.9144 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 -0.2809 -0.4938 0.1506 -0.0127 -0.1242 -0.2767 -0.2858 -0.2962 0.4175 -0.0194 -0.2366 -0.2292 0.2046 -0.0950 -0.5114 -0.2526 -0.1555 -0.0807 0.1180 -0.2647 0.1019 0.0987 0.0900 0.0982 0.1003 0.1005 0.0941 0.0985 0.1245 0.1021 0.0775 0.0986 0.0954 0.0904 0.0962 0.1296 0.1049 0.0995 0.1036 0.1298 0.0737 0.0691 0.2869 0.0842 0.0911 0.0856 2.1263 2.0027 3.7061 3.8158 3.8295 3.8977 3.9067 3.8857 4.1158 3.7120 3.9367 3.9288 3.8108 3.8414 3.7804 3.9440 3.8240 3.9151 3.5977 3.9092 1.0276 1.0260 1.0162 1.0007 0.9996 0.9996 1.0017 1.0029 1.0031 0.9996 1.0150 0.9990 0.9965 1.0061 0.9961 1.0149 0.9988 1.0074 0.9975 1.0200 1.0040 1.0134 0.9466 1.0033 1.0048 1.0022 2.1263 2.0027 3.7061 3.8158 3.8295 3.8977 3.9067 3.8857 4.1158 3.7120 3.9367 3.9288 3.8108 3.8414 3.7804 3.9440 3.8240 3.9151 3.5977 3.9092 1.0276 1.0260 1.0162 1.0007 0.9996 0.9996 1.0017 1.0029 1.0031 0.9996 1.0150 0.9990 0.9965 1.0061 0.9961 1.0149 0.9988 1.0074 0.9975 1.0200 1.0040 1.0134 0.9466 1.0033 1.0048 1.0022 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.1589 0.8536 1.8451 0.9598 0.8412 0.9518 0.9259 0.9077 0.9574 1.0020 1.0287 1.0281 0.9831 0.9899 0.9958 0.9954 0.9916 0.9901 1.8557 0.9972 0.9650 0.9628 0.9845 0.9985 0.9838 0.9806 0.9988 0.9811 0.9786 1.0608 -0.1120 1.0427 0.9714 1.8433 2.7037 0.9874 0.9935 0.9772 0.9630 0.9731 0.9248 0.9926 1.0173 0.9444 0.9877 0.9946 0.9956 0 8 0 12 1 8 2 3 2 4 2 5 2 6 3 4 3 7 3 20 4 8 4 21 5 22 5 23 5 24 6 25 6 26 6 27 7 9 7 28 9 10 9 11 10 29 10 30 10 31 11 32 11 33 11 34 12 13 12 14 12 18 12 35 13 15 13 16 14 18 15 36 15 37 15 38 16 17 16 39 17 19 17 40 17 41 18 42 19 43 19 44 19 45 -0.020016421 -852.016857387176 1.91691 -2.15152 -0.23461 6.62437 -5.99729 0.62708 -10.84639 9.80508 -1.04131 1.23798 3.14671