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:2.773,2.2252,-.2178;2.1849,-.6329,-.2097;-2.7193,2.3881,.2522;2.9648,-2.8007,-.1851;3.5182,-.1166,-.2676;3.4407,1.2247,-.9732;4.1217,-.0321,1.121;1.4118,2.2182,-.1541;.8366,2.5421,1.0691;.5939,1.9631,-1.252;-1.3485,2.3168,.1136;1.9602,-1.9516,-.161;-.5432,2.5906,1.2049;-.7837,2.0087,-1.115;-3.4387,1.2246,.2049;.6184,-2.3466,-.1024;-2.8702,-.0299,.392;-4.8056,1.3516,-.0182;.3459,-3.6956,-.0657;2.6809,-4.1049,-.15;1.3996,-4.6083,-.0884;-3.6811,-1.1567,.3464;-5.6015,.2173,-.0539;-5.0454,-1.0439,.1226;4.1384,-.7575,-.9003;4.4578,1.5915,-1.1143;3.0049,1.1038,-1.9683;4.2341,-1.0214,1.5621;5.1137,.4179,1.0671;3.5132,.5712,1.795;1.4699,2.7486,1.9227;1.0123,1.7292,-2.2217;-.9857,2.8333,2.1626;-1.4145,1.8053,-1.9713;-.1724,-1.6079,-.0903;-1.8103,-.1418,.5791;-5.2396,2.3332,-.1615;-.6797,-4.0376,-.0183;3.5321,-4.7752,-.1667;1.2275,-5.6746,-.0592;-3.2318,-2.1309,.4917;-6.6645,.323,-.2276;-5.6694,-1.9267,.0872; 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 1964.4162521534 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 6.405e-06 Time for diagonalization 0.402 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.339 sec Total time needed 0.747 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:2.773,2.2252,-.2178;2.1849,-.6329,-.2097;-2.7193,2.3881,.2522;2.9648,-2.8007,-.1851;3.5182,-.1166,-.2676;3.4407,1.2247,-.9732;4.1217,-.0321,1.121;1.4118,2.2182,-.1541;.8366,2.5421,1.0691;.5939,1.9631,-1.252;-1.3485,2.3168,.1136;1.9602,-1.9516,-.161;-.5432,2.5906,1.2049;-.7837,2.0087,-1.115;-3.4387,1.2246,.2049;.6184,-2.3466,-.1024;-2.8702,-.0299,.392;-4.8056,1.3516,-.0182;.3459,-3.6956,-.0657;2.6809,-4.1049,-.15;1.3996,-4.6083,-.0884;-3.6811,-1.1567,.3464;-5.6015,.2173,-.0539;-5.0454,-1.0439,.1226;4.1384,-.7575,-.9003;4.4578,1.5915,-1.1143;3.0049,1.1038,-1.9683;4.2341,-1.0214,1.5621;5.1137,.4179,1.0671;3.5132,.5712,1.795;1.4699,2.7486,1.9227;1.0123,1.7292,-2.2217;-.9857,2.8333,2.1626;-1.4145,1.8053,-1.9713;-.1724,-1.6079,-.0903;-1.8103,-.1418,.5791;-5.2396,2.3332,-.1615;-.6797,-4.0376,-.0183;3.5321,-4.7752,-.1667;1.2275,-5.6746,-.0592;-3.2318,-2.1309,.4917;-6.6645,.323,-.2276;-5.6694,-1.9267,.0872; 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" 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:2.773,2.2252,-.2178;2.1849,-.6329,-.2097;-2.7193,2.3881,.2522;2.9648,-2.8007,-.1851;3.5182,-.1166,-.2676;3.4407,1.2247,-.9732;4.1217,-.0321,1.121;1.4118,2.2182,-.1541;.8366,2.5421,1.0691;.5939,1.9631,-1.252;-1.3485,2.3168,.1136;1.9602,-1.9516,-.161;-.5432,2.5906,1.2049;-.7837,2.0087,-1.115;-3.4387,1.2246,.2049;.6184,-2.3466,-.1024;-2.8702,-.0299,.392;-4.8056,1.3516,-.0182;.3459,-3.6956,-.0657;2.6809,-4.1049,-.15;1.3996,-4.6083,-.0884;-3.6811,-1.1567,.3464;-5.6015,.2173,-.0539;-5.0454,-1.0439,.1226;4.1384,-.7575,-.9003;4.4578,1.5915,-1.1143;3.0049,1.1038,-1.9683;4.2341,-1.0214,1.5621;5.1137,.4179,1.0671;3.5132,.5712,1.795;1.4699,2.7486,1.9227;1.0123,1.7292,-2.2217;-.9857,2.8333,2.1626;-1.4145,1.8053,-1.9713;-.1724,-1.6079,-.0903;-1.8103,-.1418,.5791;-5.2396,2.3332,-.1615;-.6797,-4.0376,-.0183;3.5321,-4.7752,-.1667;1.2275,-5.6746,-.0592;-3.2318,-2.1309,.4917;-6.6645,.323,-.2276;-5.6694,-1.9267,.0872; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.5200 1.8900 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 2523 GEPOL Volume 2205.7211 GEPOL Surface-area 1273.4130 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1054.06390473 1964.41625215 -3018.48015688 -5335.95787658 2317.47771970 -0.02932674 -2103.53460945 1049.47070472 2.00437668 84.999966802942 84.999966802942 169.999933605883 -102.359299463713 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 -524.5135 -524.2928 -524.1161 -392.3631 -282.2807 -281.5470 -281.3924 -281.2766 -281.2128 -280.9736 -280.6297 -280.1372 -279.8578 -279.8345 -279.7903 -279.7826 -279.7721 -279.7545 -279.7283 -279.6863 -279.6589 -279.6061 -279.5526 -279.1663 -32.8203 -32.7812 -32.1988 -28.9592 -26.8692 -26.4820 -25.2007 -24.9880 -24.0396 -23.8039 -23.6071 -23.4529 -22.9336 -21.9052 -20.8257 -20.3816 -20.1512 -19.9285 -19.6164 -19.0427 -18.5556 -17.8712 -17.8096 -17.1359 -16.7289 -16.4053 -16.2488 -16.1277 -15.7882 -15.4588 -15.4173 -14.9612 -14.8571 -14.7726 -14.6218 -14.3516 -14.3163 -14.0770 -13.9447 -13.7425 -13.5925 -13.3089 -13.2923 -13.0625 -12.7544 -12.6842 -12.5432 -12.3790 -12.2418 -11.8744 -11.7748 -11.6920 -11.3360 -10.7986 -10.3773 -9.9820 -9.6168 -9.3968 -8.8171 -8.7274 -8.2868 1.2768 1.3206 1.7791 1.8627 1.9851 2.1310 3.4003 3.6667 3.9859 4.0908 4.3087 4.3685 4.5529 4.7199 4.7852 4.8697 5.1512 5.2457 5.2748 5.3003 5.4769 5.5774 5.7048 5.8578 5.9475 5.9946 6.1945 6.4739 6.5706 6.5930 6.6173 6.8024 6.9049 6.9207 7.0861 7.2659 7.5150 7.6077 7.7308 7.9130 7.9613 8.0033 8.0871 8.1695 8.2133 8.3259 8.4336 8.5102 8.6774 8.8797 8.9693 9.0815 9.2174 9.3330 9.3867 9.4968 9.6827 9.8174 9.8994 10.0251 10.2470 10.3076 10.3520 10.5821 10.6872 10.7920 10.8247 10.9983 11.1361 11.1879 11.2514 11.3621 11.5909 11.7083 11.8072 11.8948 12.0442 12.0520 12.1043 12.1965 12.3060 12.5228 12.6022 12.7331 12.7692 12.9064 13.0443 13.1630 13.2062 13.3808 13.4647 13.5256 13.7997 13.8771 13.9042 14.0002 14.0281 14.1925 14.2646 14.4562 14.5669 14.6441 14.6745 14.7899 14.8285 15.0440 15.1681 15.2646 15.3476 15.5190 15.6028 15.6717 15.7384 15.9017 15.9715 16.2263 16.2751 16.3891 16.4475 16.5846 16.7233 16.8011 16.9694 17.1337 17.2037 17.3802 17.5010 17.6694 17.9074 17.9409 18.2260 18.4656 18.6123 18.6726 18.9173 19.0991 19.1829 19.3646 19.6281 19.7982 19.9353 20.0565 20.0939 20.1551 20.2395 20.4438 20.6261 20.7576 20.9470 21.0361 21.1517 21.2498 21.2719 21.4180 21.5839 21.7182 21.7838 21.8884 22.0572 22.1608 22.2165 22.5355 22.6690 22.8285 22.9737 23.2017 23.3147 23.4103 23.4821 23.6503 23.9530 24.0065 24.1926 24.5108 24.6651 24.7656 24.8508 25.0420 25.1139 25.1962 25.3756 25.4026 25.5062 25.5995 25.9764 26.1206 26.1637 26.3384 26.4659 26.7917 26.9782 27.1264 27.2442 27.3593 27.6241 27.7309 27.8534 27.9820 28.4870 28.7600 28.9932 29.1596 29.2385 29.3329 29.4067 29.4696 29.5407 29.6110 29.7229 29.8804 29.9469 30.1402 30.2523 30.3901 30.6467 30.8372 31.0042 31.1723 31.2229 31.4292 31.5408 31.6034 31.7838 32.0719 32.2679 32.3128 32.4265 32.8559 32.9507 33.0181 33.0405 33.4252 33.5818 33.6967 33.7989 33.8545 34.1299 34.1876 34.5149 34.5709 34.8461 34.9587 35.0380 35.3895 35.5584 35.6301 35.8850 36.1061 36.3286 36.3813 36.4476 36.5319 36.6647 36.9450 37.0582 37.1691 37.2959 37.4129 37.5957 37.8704 37.9575 38.0984 38.1648 38.3600 38.5367 38.6617 38.7997 38.8871 39.0676 39.1019 39.2302 39.3880 39.5165 39.5883 39.7662 39.8179 39.9837 40.1992 40.3074 40.4763 40.7132 40.9045 41.0398 41.3016 41.4097 41.5040 41.8577 42.0703 42.2121 42.2821 42.4134 42.6535 42.8981 42.9927 43.2840 43.3262 43.5172 43.7294 43.7895 43.9175 43.9390 44.1481 44.1935 44.5568 44.5822 44.7665 44.8706 45.0445 45.1191 45.2405 45.4197 45.5027 45.6099 45.7730 45.9910 46.2155 46.3452 46.3821 46.4557 46.7022 46.8775 47.3697 47.4940 47.7399 47.9537 48.1196 48.4310 48.5412 48.6638 48.7850 48.9416 49.1205 49.3430 49.5250 49.5684 49.8019 49.9326 50.0756 50.2862 50.5269 50.8301 51.1919 51.4273 51.6045 51.8310 52.2226 52.4191 52.7492 52.8584 53.0870 53.2585 53.5287 53.6260 53.8537 54.5781 54.6755 54.8698 55.0916 55.3628 55.4806 55.5830 55.8760 55.9878 56.3428 56.4048 56.6490 56.7929 56.9232 57.3647 57.5212 57.8344 57.8756 57.9918 58.5914 58.7851 59.0434 59.2527 59.5241 59.8292 60.0981 60.2564 60.4592 61.0884 61.6796 62.0376 62.3949 62.7047 62.9348 63.2367 63.3830 63.6219 63.8378 63.8532 64.2338 64.4766 65.0218 65.2051 65.4857 65.6560 65.8393 65.9712 66.2854 66.5419 66.6151 66.6817 67.0727 67.2632 67.3817 67.4006 67.6406 67.9302 67.9683 68.2378 68.3243 68.6528 68.9299 69.1167 69.3877 69.7014 70.2330 70.6660 71.2516 71.5296 72.0197 72.1297 72.6012 72.7900 73.1833 73.5015 73.7494 73.9138 74.4242 74.4864 74.7124 74.7510 75.0551 75.3006 75.7999 75.9304 76.0788 76.1567 76.3672 76.4162 76.5328 76.6933 77.0143 77.2290 77.2845 77.4722 77.7940 77.9043 78.3074 78.3252 78.4252 78.5194 78.5456 78.6871 78.8476 79.0749 79.1549 79.4651 79.5771 79.7014 79.7455 79.9350 79.9500 80.2757 80.4028 80.6252 80.8689 81.0371 81.1324 81.2149 81.3178 81.7576 81.8684 82.0998 82.2611 82.2839 82.4041 82.6243 82.9004 83.0588 83.2225 83.3939 83.5493 83.7598 83.8475 83.9621 84.0425 84.2451 84.2852 84.6413 84.7352 84.8724 85.0104 85.1810 85.2574 85.3917 85.5121 85.6279 85.6952 85.7557 85.9485 86.0016 86.1105 86.2338 86.3103 86.4494 86.6713 86.8489 87.1305 87.2319 87.4092 87.5520 87.6715 87.7446 88.0212 88.0916 88.2296 88.3420 88.5254 88.6435 88.7845 88.8651 88.9889 89.2653 89.3948 89.4109 89.4305 89.5445 89.6197 89.7375 89.9198 90.1003 90.1783 90.4896 90.5554 90.7937 91.0218 91.3100 91.5251 91.5618 91.8528 92.0110 92.1237 92.1683 92.3610 92.5169 92.6046 92.8710 93.0123 93.1529 93.2118 93.2629 93.3078 93.4233 93.5393 93.6463 93.7471 93.7952 93.9405 94.0966 94.1870 94.3030 94.4447 94.7408 94.8737 94.9872 95.1520 95.2723 95.4260 95.6501 95.7462 95.8598 95.9362 96.1638 96.4149 96.5599 96.6875 96.8771 97.1160 97.2825 97.4284 97.5524 97.6497 97.7698 97.8335 97.9692 98.1892 98.5572 98.6802 98.7669 98.9546 99.0405 99.2079 99.3055 99.3277 99.4067 99.6761 99.8629 99.9990 100.0486 100.5265 100.6632 100.9991 101.1503 101.3821 101.7674 101.9337 102.3037 102.5402 102.7485 102.9450 103.1952 103.3908 103.4465 103.5582 103.9214 104.1376 104.4418 104.6254 104.7329 105.0422 105.2975 105.3873 105.4343 105.6500 105.7090 105.7699 105.8698 106.0829 106.1942 106.3371 106.5760 106.6707 106.7131 106.8022 106.9792 107.0232 107.1146 107.4380 107.4986 107.5847 107.6148 107.6890 107.8208 107.9678 108.1549 108.3497 108.4973 108.5629 108.7414 109.1979 109.3184 109.5963 109.7148 109.8663 110.0309 110.1749 110.3651 110.7232 110.9100 111.2077 111.3498 111.7374 111.7839 112.3632 112.5697 112.6226 112.9247 113.0704 113.0878 113.4864 113.6141 113.9408 114.0643 114.1854 114.3035 114.7187 114.8905 114.9369 115.2238 115.3581 115.8434 115.8705 116.1223 116.3596 116.4690 116.5431 116.5673 116.6911 116.9172 117.0115 117.0493 117.3944 117.4786 117.6322 117.6547 118.0308 118.1366 118.2222 118.3703 118.6122 118.6655 118.8061 118.9832 119.1863 119.4990 119.5192 119.7117 119.9022 119.9904 120.1779 120.3613 120.5445 120.7721 120.9855 121.1789 121.3791 121.5049 121.6452 121.7506 121.8431 122.3017 122.5342 122.5839 123.0068 123.2352 123.5776 123.7938 124.1730 124.6163 124.7562 124.9314 125.4954 125.5868 125.7908 125.9065 126.4138 126.4775 126.8610 127.3713 127.4522 127.6986 128.0897 128.4849 128.7754 129.2866 129.5922 129.7954 129.9055 130.1313 130.3152 130.4861 130.7290 130.7990 130.9264 131.1052 131.1283 131.5615 131.6723 131.7362 132.0872 132.2148 132.4947 132.5222 132.6993 133.0001 133.1476 133.4147 133.5876 133.6909 133.8709 134.1702 134.3999 134.9322 135.3741 135.4849 135.7171 136.3054 136.6640 137.0856 137.7058 137.8185 138.0703 138.2764 138.4102 138.5060 138.6093 138.6964 138.8681 139.2086 139.3498 139.7238 140.2154 140.4389 141.0353 141.2714 141.2925 141.4679 141.8354 142.8565 143.4054 143.5502 143.8024 144.2697 144.6107 144.6626 144.9312 145.0810 145.6148 145.8759 146.2860 146.3363 146.6538 146.7673 147.3410 147.5782 147.6639 148.0105 148.1793 148.3428 148.3988 148.5787 148.7758 149.0607 149.1412 149.5584 149.7420 150.0944 150.3192 150.6344 151.2797 151.4087 151.7349 152.1875 152.7295 153.0509 153.4620 153.8277 154.2089 154.5456 154.7973 155.1384 155.4852 155.5514 155.8429 156.3099 156.8182 157.2330 157.6109 157.9991 158.1487 158.4773 158.7379 159.4684 160.2717 160.7367 161.0351 162.3044 163.4800 164.0236 164.6295 165.3076 165.8718 166.6118 166.8895 167.4199 168.0073 168.8113 169.5785 170.9754 171.3161 171.4421 174.0068 174.4682 177.2102 178.8985 180.0716 180.8827 180.9699 182.3258 185.3710 186.2731 187.2630 188.6477 190.1853 190.6476 191.0972 192.1645 192.5668 194.1907 195.3326 197.1851 200.4604 202.4871 204.3489 205.9195 207.4550 208.3736 618.2565 620.7869 625.8941 630.9516 631.6462 632.8252 633.3206 633.4031 634.1124 634.5839 635.1064 635.3119 636.7538 637.4531 639.4719 639.9377 648.1066 649.5091 656.1086 658.0243 891.4250 1212.5770 1215.5574 1216.9784 -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 -0.371922 -0.318465 -0.348628 -0.411694 0.184095 0.014822 -0.306663 0.250816 -0.198405 -0.195546 0.216702 0.422175 -0.183355 -0.169588 0.296712 -0.235068 -0.196531 -0.243240 -0.114069 -0.007048 -0.189923 -0.169741 -0.128517 -0.195486 0.074641 0.121919 0.115017 0.097099 0.102274 0.093735 0.143579 0.151749 0.148610 0.158552 0.139415 0.154945 0.146360 0.164884 0.142158 0.160115 0.164029 0.159566 0.159920 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 8.3719 8.3185 8.3486 7.4117 5.8159 5.9852 6.3067 5.7492 6.1984 6.1955 5.7833 5.5778 6.1834 6.1696 5.7033 6.2351 6.1965 6.2432 6.1141 6.0070 6.1899 6.1697 6.1285 6.1955 0.9254 0.8781 0.8850 0.9029 0.8977 0.9063 0.8564 0.8483 0.8514 0.8414 0.8606 0.8451 0.8536 0.8351 0.8578 0.8399 0.8360 0.8404 0.8401 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 -0.3719 -0.3185 -0.3486 -0.4117 0.1841 0.0148 -0.3067 0.2508 -0.1984 -0.1955 0.2167 0.4222 -0.1834 -0.1696 0.2967 -0.2351 -0.1965 -0.2432 -0.1141 -0.0070 -0.1899 -0.1697 -0.1285 -0.1955 0.0746 0.1219 0.1150 0.0971 0.1023 0.0937 0.1436 0.1517 0.1486 0.1586 0.1394 0.1549 0.1464 0.1649 0.1422 0.1601 0.1640 0.1596 0.1599 2.0145 2.0943 2.0497 2.9736 3.7378 3.8781 3.9589 3.7839 3.9892 3.8528 3.7146 3.9241 3.9957 3.9318 3.6990 3.9127 3.8639 3.9827 3.9106 4.0484 3.8602 3.9027 3.8959 3.9005 1.0404 1.0001 1.0034 1.0168 1.0046 1.0039 1.0068 0.9996 1.0017 0.9961 1.0039 1.0024 1.0089 0.9891 0.9952 0.9921 0.9897 0.9880 0.9904 2.0145 2.0943 2.0497 2.9736 3.7378 3.8781 3.9589 3.7839 3.9892 3.8528 3.7146 3.9241 3.9957 3.9318 3.6990 3.9127 3.8639 3.9827 3.9106 4.0484 3.8602 3.9027 3.8959 3.9005 1.0404 1.0001 1.0034 1.0168 1.0046 1.0039 1.0068 0.9996 1.0017 0.9961 1.0039 1.0024 1.0089 0.9891 0.9952 0.9921 0.9897 0.9880 0.9904 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9008 1.0124 0.8482 1.1490 0.8619 0.9827 1.3693 1.4536 0.9497 0.9511 0.9890 0.9796 1.0161 0.9878 0.9867 0.9899 1.3994 1.3169 1.4277 0.9800 1.4033 0.9847 1.4111 1.3771 1.3162 0.9881 0.9776 1.3401 1.3565 1.4950 0.9836 1.4069 0.9616 1.4530 0.9868 1.3404 0.9725 1.4720 0.9778 0.9783 1.4249 0.9706 1.3952 0.9819 0.9857 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 -0.021004981 -1054.084909707754 5.69904 -5.41185 0.28719 -6.19890 4.84347 -1.35544 0.85819 -1.36167 -0.50348 1.47417 3.74704