Orca 4.2.1 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 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 F F F F F O N N N 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 1 1 1 1 1 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 369.2041159999997 AuxInfo=1/0/N:24,21,23,17,18,19,20,16,13,10,12,26,25,11,27,14,22,15,4,3,5,1,2,7,9,8,6/E:(6,7)(12,13)(19,20)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,25.2,27.1/rA:39nFFFFFO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;s8;;s7s10;;s10;s9s12;s6s7s12;s8s12;s10;s11;s13;s13;s17;s1s2s14;s18s21;s8;s3s20;s4s19;s5s25s26;s7;s16;s17;s18;s19;s20;s22;s21;s23;s24;s24;s24;/rC:2.5977,-.6479,-2.6868;1.1729,.9963,-2.5503;-1.6465,2.6682,-1.3696;-3.4825,1.4687,2.7462;-2.8543,3.3625,.9353;.5987,-.8186,1.6482;.7348,-1.5122,-.4964;3.7946,1.6441,.7945;3.7248,1.6633,-.5295;-1.6261,-1.9975,-.0695;-.3401,-2.4205,-.4258;2.2073,.2225,.3021;-1.9411,-.5786,.195;2.7772,.8078,-.8531;1.1199,-.7367,.5452;2.9043,.8112,1.3385;-2.64,-2.9499,.0102;-.1058,-3.7546,-.7372;-2.576,-.2199,1.3802;-1.6262,.3994,-.7447;-2.4042,-4.281,-.296;2.4664,.6588,-2.2948;-1.1349,-4.6812,-.6863;4.7047,2.5208,1.4991;-1.9349,1.7158,-.481;-2.8789,1.1039,1.6134;-2.5605,2.0858,.6949;1.3416,-1.5921,-1.2972;2.8226,.678,2.405;-3.6377,-2.634,.2877;.8937,-4.0674,-1.0122;-2.8194,-.9597,2.1314;-1.1566,.1435,-1.6833;3.1213,1.2676,-2.9167;-3.2121,-4.9979,-.2413;-.9388,-5.715,-.9366;5.1068,2.0058,2.3674;5.5215,2.7872,.8355;4.1927,3.4255,1.8216; 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 Number of auxiliary basis functions 1455 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 194 Dim 1005 ENuc 2548.8254720181 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 5.443e-06 Time for diagonalization 0.288 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.216 sec Total time needed 0.507 sec 9 9 9 9 9 8 7 7 7 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 1 369.2041159999997 AuxInfo=1/0/N:24,21,23,17,18,19,20,16,13,10,12,26,25,11,27,14,22,15,4,3,5,1,2,7,9,8,6/E:(6,7)(12,13)(19,20)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,25.2,27.1/rA:39nFFFFFO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;s8;;s7s10;;s10;s9s12;s6s7s12;s8s12;s10;s11;s13;s13;s17;s1s2s14;s18s21;s8;s3s20;s4s19;s5s25s26;s7;s16;s17;s18;s19;s20;s22;s21;s23;s24;s24;s24;/rC:2.5977,-.6479,-2.6868;1.1729,.9963,-2.5503;-1.6465,2.6682,-1.3696;-3.4825,1.4687,2.7462;-2.8543,3.3625,.9353;.5987,-.8186,1.6482;.7348,-1.5122,-.4964;3.7946,1.6441,.7946;3.7248,1.6633,-.5295;-1.6261,-1.9975,-.0695;-.3401,-2.4205,-.4258;2.2074,.2225,.3021;-1.9411,-.5786,.195;2.7772,.8078,-.8531;1.1199,-.7367,.5452;2.9043,.8112,1.3385;-2.64,-2.9499,.0102;-.1058,-3.7546,-.7372;-2.576,-.2199,1.3802;-1.6262,.3994,-.7447;-2.4042,-4.281,-.296;2.4664,.6588,-2.2948;-1.1349,-4.6812,-.6863;4.7047,2.5208,1.4991;-1.9349,1.7158,-.481;-2.8789,1.1039,1.6134;-2.5605,2.0858,.6949;1.3416,-1.5921,-1.2972;2.8226,.678,2.405;-3.6377,-2.634,.2877;.8937,-4.0674,-1.0122;-2.8194,-.9597,2.1314;-1.1566,.1435,-1.6833;3.1213,1.2676,-2.9167;-3.2121,-4.9979,-.2413;-.9388,-5.715,-.9366;5.1068,2.0058,2.3674;5.5215,2.7872,.8355;4.1927,3.4255,1.8216; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 369.2041159999997 AuxInfo=1/0/N:24,21,23,17,18,19,20,16,13,10,12,26,25,11,27,14,22,15,4,3,5,1,2,7,9,8,6/E:(6,7)(12,13)(19,20)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,25.2,27.1/rA:39nFFFFFO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;s8;;s7s10;;s10;s9s12;s6s7s12;s8s12;s10;s11;s13;s13;s17;s1s2s14;s18s21;s8;s3s20;s4s19;s5s25s26;s7;s16;s17;s18;s19;s20;s22;s21;s23;s24;s24;s24;/rC:2.5977,-.6479,-2.6868;1.1729,.9963,-2.5503;-1.6465,2.6682,-1.3696;-3.4825,1.4687,2.7462;-2.8543,3.3625,.9353;.5987,-.8186,1.6482;.7348,-1.5122,-.4964;3.7946,1.6441,.7945;3.7248,1.6633,-.5295;-1.6261,-1.9975,-.0695;-.3401,-2.4205,-.4258;2.2073,.2225,.3021;-1.9411,-.5786,.195;2.7772,.8078,-.8531;1.1199,-.7367,.5452;2.9043,.8112,1.3385;-2.64,-2.9499,.0102;-.1058,-3.7546,-.7372;-2.576,-.2199,1.3802;-1.6262,.3994,-.7447;-2.4042,-4.281,-.296;2.4664,.6588,-2.2948;-1.1349,-4.6812,-.6863;4.7047,2.5208,1.4991;-1.9349,1.7158,-.481;-2.8789,1.1039,1.6134;-2.5605,2.0858,.6949;1.3416,-1.5921,-1.2972;2.8226,.678,2.405;-3.6377,-2.634,.2877;.8937,-4.0674,-1.0122;-2.8194,-.9597,2.1314;-1.1566,.1435,-1.6833;3.1213,1.2676,-2.9167;-3.2121,-4.9979,-.2413;-.9388,-5.715,-.9366;5.1068,2.0058,2.3674;5.5215,2.7872,.8355;4.1927,3.4255,1.8216; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM F O N C H 1.7300 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! ( 0.4s) GEPOL surface points 1568 GEPOL Volume 2436.5504 GEPOL Surface-area 1220.5681 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -1432.00037670 2548.82547202 -3980.82584872 -7034.63194300 3053.80609428 -0.03584375 -2858.68955939 1426.68918269 2.00372274 97.000023062126 97.000023062126 194.000046124252 -128.434543890867 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -675.3687 -675.2315 -675.2309 -675.0425 -674.9297 -522.8051 -395.1399 -393.5188 -393.4744 -284.3197 -283.0383 -282.5052 -282.4945 -282.4483 -281.1230 -280.9919 -280.9604 -280.5601 -280.5250 -280.3097 -280.2111 -280.0860 -280.0797 -279.8774 -279.8631 -279.8264 -279.7636 -37.6862 -37.5003 -37.1571 -36.9377 -36.0333 -32.7777 -32.0250 -29.0856 -27.5383 -26.9429 -26.6779 -25.3808 -24.8889 -24.1392 -23.8033 -23.5691 -23.3079 -22.1183 -21.0402 -20.8902 -20.6310 -19.8363 -19.7616 -19.2679 -19.0404 -18.5438 -18.4779 -18.1001 -18.0727 -17.9524 -17.7059 -17.4060 -16.9263 -16.7651 -16.6312 -16.3827 -16.0853 -16.0105 -15.9229 -15.6759 -15.6092 -15.5370 -15.0285 -14.9788 -14.8943 -14.6325 -14.5411 -14.4467 -14.2996 -14.1745 -14.1225 -13.8246 -13.6120 -13.5640 -13.4403 -13.2634 -12.9093 -12.7089 -12.4075 -12.2581 -12.1612 -11.6119 -10.8170 -10.3991 -9.9814 -9.8482 -9.7522 -9.4383 -9.1075 -8.6876 0.7464 1.1437 1.5963 1.8399 1.9988 2.2936 2.9611 3.6555 3.8700 4.0863 4.2809 4.3719 4.5514 4.8700 4.9517 5.0891 5.2339 5.3077 5.3961 5.4149 5.4881 5.6741 5.8884 5.9125 6.1571 6.2761 6.3501 6.6915 6.7695 6.9795 7.0289 7.2411 7.3474 7.4217 7.6039 7.7398 7.7531 7.9952 8.1316 8.1751 8.3642 8.3949 8.5263 8.5671 8.8011 8.8612 9.0723 9.1335 9.2555 9.4888 9.5668 9.6385 9.7163 9.9070 10.1492 10.2962 10.3121 10.3611 10.5386 10.6893 10.7176 10.8492 11.0065 11.1585 11.3071 11.3423 11.4467 11.5928 11.7243 11.7805 11.9020 12.0810 12.1746 12.3176 12.4049 12.4903 12.6676 12.7873 12.8443 13.0158 13.0917 13.0974 13.3521 13.3716 13.4468 13.5963 13.7054 13.8252 13.9019 14.0406 14.1225 14.3235 14.4715 14.6129 14.7174 14.8013 14.8389 14.9936 15.0253 15.0730 15.2399 15.4155 15.5433 15.6593 15.8735 15.9374 16.0581 16.1157 16.1944 16.4407 16.6182 16.7059 16.9199 17.0004 17.0923 17.4874 17.5605 17.8400 17.9940 18.2339 18.3347 18.5448 18.7775 18.7996 18.9104 19.1116 19.2290 19.3384 19.4734 19.5948 19.6798 19.7822 19.9334 20.0871 20.1564 20.4078 20.6258 20.8018 20.9333 21.2105 21.2479 21.3054 21.4958 21.5673 21.6339 21.8804 21.8917 21.9925 22.0606 22.2730 22.3343 22.4227 22.6270 22.7436 22.8163 22.9312 23.1151 23.3019 23.4944 23.6101 23.7421 23.9782 24.3550 24.4482 24.5800 24.8177 25.0745 25.1165 25.2959 25.4638 25.5787 25.8041 25.9604 26.0715 26.2055 26.3725 26.4613 26.5597 26.6294 26.7410 26.8822 27.0484 27.1916 27.3455 27.4357 27.5084 27.6738 27.7562 27.9157 28.0912 28.3089 28.5761 28.7769 28.9279 29.0396 29.1417 29.3547 29.5504 29.6882 29.7890 29.9203 30.1271 30.1622 30.3294 30.3598 30.5577 31.0244 31.1713 31.3566 31.5219 31.5296 31.6675 31.9525 32.0597 32.2062 32.3165 32.4093 32.5729 32.8927 33.0448 33.1547 33.1882 33.7417 33.8413 34.2089 34.4030 34.4708 34.6673 34.7389 34.9140 34.9585 35.2827 35.4942 35.6623 35.8181 35.9762 36.0922 36.2582 36.3845 36.4845 36.7701 36.9457 37.0654 37.4829 37.6170 37.6471 37.8600 37.9938 38.1472 38.4205 38.6105 38.8949 39.0990 39.2113 39.2854 39.4526 39.5989 39.6705 39.9144 40.0583 40.2701 40.5106 40.5845 40.8183 40.9209 41.1145 41.4185 41.5932 41.7107 41.8209 41.8946 42.0439 42.2343 42.5071 42.6548 42.8193 43.0473 43.2701 43.3233 43.7164 43.7998 44.0334 44.3517 44.4374 44.6519 44.9926 45.0782 45.3639 45.5854 46.0948 46.2082 46.2984 46.3598 46.4079 46.6862 46.8133 47.1555 47.2443 47.4122 47.5489 47.6792 47.9597 48.0808 48.1512 48.6540 48.8602 48.9035 49.1418 49.3771 49.5249 49.8827 50.1201 50.2630 50.3852 50.6094 50.9583 51.2216 51.4249 51.6625 51.9126 52.0451 52.1897 52.5220 52.6754 52.8920 53.2369 53.4583 53.8606 54.0695 54.2144 54.5287 54.7894 54.9744 55.1053 55.4472 55.8271 56.0552 56.2122 56.5079 56.5302 56.8039 57.1407 57.2825 57.3555 57.6077 57.6648 57.7801 58.0454 58.2693 58.6606 58.9854 59.3763 59.5510 59.7393 59.9246 60.1269 60.4450 60.5866 60.9147 61.1691 61.3260 62.0453 62.1502 62.4147 62.5052 62.7161 62.8661 63.2219 63.3570 63.5595 64.0642 64.1121 64.5165 64.7581 64.8180 65.1475 65.2067 65.2869 65.6866 65.7934 65.9832 66.2322 66.6855 66.8781 66.9975 67.1677 67.4890 67.6982 67.8729 68.5361 68.6251 68.7763 69.3775 69.7297 69.8733 69.9180 70.1671 70.3119 70.5715 70.8764 71.0632 71.6271 71.9732 71.9939 72.4138 72.5111 72.6950 72.8695 73.2086 73.3491 73.6879 73.9820 74.1323 74.5290 74.6745 74.7767 75.0870 75.1470 75.4766 75.5152 76.0766 76.1751 76.4762 76.4843 76.9065 77.0686 77.3921 77.6397 77.7077 77.9769 78.1893 78.5747 78.7360 78.7921 79.1429 79.1937 79.4738 79.4884 79.6181 79.8407 80.1358 80.2900 80.4003 80.4808 80.5889 80.6885 80.9534 81.1189 81.2078 81.6173 81.7336 81.8953 82.0007 82.0814 82.2930 82.3567 82.4104 82.7711 82.9435 82.9791 83.1769 83.3152 83.4097 83.5475 83.7352 84.0250 84.0588 84.1206 84.4644 84.5211 84.5788 84.8292 84.9602 84.9994 85.1738 85.4307 85.4854 85.6312 85.7026 85.9132 86.0731 86.1669 86.2552 86.4447 86.6840 86.8070 87.1648 87.2744 87.3704 87.3874 87.5828 87.7215 87.8940 88.1948 88.2174 88.4329 88.5917 88.7489 88.7852 88.9218 89.1394 89.4306 89.5324 89.7284 89.9085 90.0390 90.0905 90.3249 90.4270 90.4769 90.6564 90.7298 90.9184 90.9964 91.1692 91.4184 91.5355 91.7447 91.9133 92.0461 92.3162 92.5990 92.6763 92.8671 92.9359 93.0526 93.1903 93.3709 93.4952 93.6376 93.8875 94.0658 94.2283 94.4341 94.5237 94.5945 94.8242 94.9640 95.2187 95.3848 95.4826 95.6600 95.8345 96.0355 96.3342 96.3694 96.6163 96.7029 96.7985 96.9359 96.9826 97.3344 97.4278 97.6079 97.6237 97.7778 97.8995 98.0685 98.2540 98.4419 98.5709 98.6560 98.7606 99.2783 99.3840 99.4948 99.5395 99.7691 99.8341 100.2341 100.4173 100.7961 100.8924 100.9790 101.1496 101.2952 101.7756 101.9286 102.0396 102.3767 102.5563 102.6434 103.0894 103.2510 103.4488 103.6267 103.8409 104.0062 104.2644 104.4536 104.5870 104.9071 105.0652 105.1225 105.3087 105.5899 105.7615 105.8389 105.9213 106.1170 106.5440 106.7470 106.9210 107.0789 107.3616 107.4298 107.5438 107.7727 107.8525 108.1597 108.2813 108.3319 108.6835 108.9284 109.0704 109.2689 109.3951 109.6406 109.8380 110.0444 110.1907 110.3776 110.5403 110.8021 110.9772 111.0928 111.3823 111.5752 111.8552 112.0720 112.3998 112.6347 112.8039 112.9860 113.2401 113.3362 113.5968 113.8334 113.9863 114.0561 114.3153 114.4078 114.6568 114.9516 115.0116 115.2933 115.3649 115.5057 116.0861 116.1520 116.2569 116.6265 116.8453 116.9441 117.2477 117.3764 117.6885 117.7992 117.8803 118.1272 118.3531 118.4495 118.6014 118.7216 118.8335 118.9212 119.1755 119.5323 119.6738 119.9105 120.0379 120.3585 120.4459 120.5709 120.9000 121.1342 121.2498 121.8220 122.1677 122.3986 122.7186 122.8255 123.1526 123.6394 123.6955 123.9693 124.5074 124.6654 125.1850 125.4112 125.5460 125.9034 126.5332 126.7198 127.1478 127.2262 127.9466 128.2441 128.4917 129.0558 129.1220 129.3889 129.5832 129.8094 129.8854 130.0165 130.6868 130.7768 131.0770 131.5602 131.6231 131.9877 132.2130 132.8884 133.1905 133.4635 133.4976 133.6215 133.7822 134.0758 134.6166 134.8097 135.2458 135.5188 135.7143 135.7237 135.8873 136.1853 136.4367 137.1023 137.2120 137.3838 137.8201 137.8803 138.3719 139.0314 139.3025 139.6088 139.6999 140.3625 140.4975 141.0515 141.4892 142.0706 142.3333 142.5727 142.7063 143.1494 143.4299 143.9216 144.1390 144.6652 145.3156 145.4723 146.0281 146.4066 146.6899 146.8805 147.2720 147.4446 147.8239 148.1871 148.4298 148.8060 149.0982 149.3832 149.5395 149.8714 150.0659 150.2558 150.2877 150.7980 151.0639 151.2095 151.3608 151.8037 152.1903 152.4674 153.2702 153.4019 153.6313 154.5394 155.1065 155.4243 155.6703 156.0454 156.5445 157.0231 157.5667 158.1235 158.4795 158.9548 159.3010 159.5922 159.7915 160.3994 161.4630 163.1950 163.3738 164.4531 164.9176 165.7282 166.7792 168.6047 170.2176 170.2932 171.2466 172.1159 173.5668 174.2629 177.7732 179.3849 179.6204 182.0441 184.1848 185.2205 188.9103 189.0681 189.0817 189.3050 189.3161 189.3485 189.3851 189.5117 189.7170 189.7967 190.1234 190.1732 190.9439 191.0099 191.9940 192.3211 192.4476 192.6291 194.0966 195.0497 195.8014 196.3711 196.4824 196.7677 197.2128 197.7082 199.3061 200.1463 201.0378 201.4647 201.8118 202.7133 203.1493 203.4730 203.8252 205.4149 206.9112 209.4195 210.1024 218.9896 228.4136 229.0013 229.3801 230.6691 230.9064 232.5298 232.8744 235.2885 236.2232 237.9754 239.0550 239.4608 240.7017 242.6828 242.7400 243.7074 245.3118 245.7914 247.2507 247.3813 247.5778 249.2958 249.6223 249.8185 254.0072 615.1953 620.6551 627.4968 628.7295 629.1091 629.8935 631.6461 634.0304 635.0480 636.1201 637.1648 637.9949 639.1624 642.1578 647.2509 647.8262 652.3907 659.0377 882.5667 900.5486 903.2985 1201.5016 1557.3626 1558.4769 1563.1525 1565.8274 1566.6553 -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 F F F F F O N N N 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 -0.228847 -0.212757 -0.205471 -0.206790 -0.200512 -0.506531 -0.196018 0.102568 -0.294567 0.080352 0.127235 -0.137364 0.073159 -0.019108 0.360191 -0.022192 -0.162327 -0.205914 -0.241384 -0.197036 -0.165497 0.331286 -0.133989 -0.145200 0.228630 0.239408 0.161941 0.203052 0.173927 0.149654 0.147869 0.143609 0.138182 0.125842 0.162568 0.163229 0.123365 0.116030 0.129405 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 F F F F F O N N N 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 9.2288 9.2128 9.2055 9.2068 9.2005 8.5065 7.1960 6.8974 7.2946 5.9196 5.8728 6.1374 5.9268 6.0191 5.6398 6.0222 6.1623 6.2059 6.2414 6.1970 6.1655 5.6687 6.1340 6.1452 5.7714 5.7606 5.8381 0.7969 0.8261 0.8503 0.8521 0.8564 0.8618 0.8742 0.8374 0.8368 0.8766 0.8840 0.8706 9.0000 9.0000 9.0000 9.0000 9.0000 8.0000 7.0000 7.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2288 -0.2128 -0.2055 -0.2068 -0.2005 -0.5065 -0.1960 0.1026 -0.2946 0.0804 0.1272 -0.1374 0.0732 -0.0191 0.3602 -0.0222 -0.1623 -0.2059 -0.2414 -0.1970 -0.1655 0.3313 -0.1340 -0.1452 0.2286 0.2394 0.1619 0.2031 0.1739 0.1497 0.1479 0.1436 0.1382 0.1258 0.1626 0.1632 0.1234 0.1160 0.1294 1.0467 1.0644 1.0841 1.0824 1.0926 2.0039 3.1502 3.4238 2.9509 3.6010 3.6686 3.5742 3.3915 4.0730 4.1820 4.0465 3.8911 4.0237 3.9315 3.8201 3.9080 4.1544 3.9118 3.8658 3.9160 3.9210 3.9567 1.0212 1.0024 1.0009 1.0086 1.0085 1.0282 0.9973 0.9901 0.9884 0.9924 1.0047 0.9866 1.0467 1.0644 1.0841 1.0824 1.0926 2.0039 3.1502 3.4238 2.9509 3.6010 3.6686 3.5742 3.3915 4.0730 4.1820 4.0465 3.8911 4.0237 3.9315 3.8201 3.9080 4.1544 3.9118 3.8658 3.9160 3.9210 3.9567 1.0212 1.0024 1.0009 1.0086 1.0085 1.0282 0.9973 0.9901 0.9884 0.9924 1.0047 0.9866 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.0117 1.0620 1.0241 1.0148 1.0553 -0.1055 1.9280 0.8756 1.2431 0.9428 1.0933 1.3761 0.8935 1.6753 1.3050 0.8550 1.3705 1.4354 1.2993 0.9342 1.4791 1.3603 1.2679 0.9857 0.9392 1.4430 0.9799 1.4439 0.9756 0.1009 1.4397 0.9855 1.4238 0.9855 1.4030 0.9832 0.9872 0.9769 0.9753 0.9780 0.9714 1.3886 1.3871 0 21 1 21 2 24 3 25 4 26 5 11 5 14 6 10 6 14 6 27 7 8 7 15 7 23 8 13 9 10 9 12 9 16 10 17 11 13 11 14 11 15 12 18 12 19 13 21 15 28 16 20 16 29 17 22 17 30 18 24 18 25 18 31 19 24 19 32 20 22 20 34 21 33 22 35 23 36 23 37 23 38 24 26 25 26 -0.020537567 -1432.020914265661 14.68426 -12.46479 2.21947 -16.60988 15.77634 -0.83354 4.71371 -4.86551 -0.15180 2.37568 6.03851