Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 43 S P O O O O O N N N 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 1 2 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 353.2056609999998 AuxInfo=1/0/N:24,22,23,17,21,19,20,16,13,14,12,11,15,18,9,10,8,7,6,4,5,3,2,1/E:(2,3)(6,7)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,23.4,24.1/rA:44nS1P4OOOOO1NN2N2C3C3C3C3C3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s8;s8s9;;s8s12;s9s12;s3s10;s11s15;s14;s6s7s12;s4;s5;s6;s19;s20;s21;s13;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:2.6723,2.1325,.8348;3.2026,.4211,.1613;2.3569,-.8785,.6821;4.6603,-.0796,.5475;3.1533,.1678,-1.4019;-4.2836,1.1569,-1.114;-5.6068,-.5579,-.5698;-.9598,-.6313,.1094;-2.1717,-2.2846,1.2939;.2839,-.194,-.114;-1.0055,-1.7173,.9679;-3.2814,-.6476,-.0546;-2.0744,-.0906,-.3868;-3.2846,-1.7961,.8106;1.0222,-.9972,.621;.3032,-1.9735,1.3196;-4.5358,-2.4978,1.2259;-4.5167,-.0413,-.5998;5.3314,.3182,1.7615;3.2778,1.2156,-2.3871;-5.3588,1.863,-1.7549;4.7492,-.3282,2.9938;1.966,1.4119,-3.1003;-5.567,1.4026,-3.1784;-1.9443,.765,-1.0333;.679,-2.7395,1.976;-4.2787,-3.2955,1.9191;-5.237,-1.8234,1.7169;-5.0525,-2.9359,.3725;5.3113,1.4066,1.8433;6.3657,.0123,1.6141;4.0595,.8925,-3.0733;3.6085,2.1428,-1.9165;-6.2725,1.7744,-1.1663;-5.0477,2.9059,-1.7305;3.7365,.0182,3.2025;5.3671,-.0624,3.8525;4.7395,-1.4153,2.9143;1.6115,.4842,-3.549;2.1008,2.1387,-3.9018;1.197,1.7916,-2.4284;-6.3111,2.0443,-3.6522;-4.647,1.4782,-3.7583;-5.9308,.3771,-3.2343; 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 1400 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 196 Dim 1046 ENuc 2480.2265167837 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 2.824e-05 Time for diagonalization 0.384 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.178 sec Total time needed 0.566 sec 16 15 8 8 8 8 8 7 7 7 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 1 353.2056609999998 AuxInfo=1/0/N:24,22,23,17,21,19,20,16,13,14,12,11,15,18,9,10,8,7,6,4,5,3,2,1/E:(2,3)(6,7)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,23.4,24.1/rA:44nS1P4OOOOO1NN2N2C3C3C3C3C3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s8;s8s9;;s8s12;s9s12;s3s10;s11s15;s14;s6s7s12;s4;s5;s6;s19;s20;s21;s13;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:2.6723,2.1325,.8348;3.2026,.4211,.1613;2.3569,-.8785,.6821;4.6603,-.0796,.5475;3.1533,.1678,-1.4019;-4.2836,1.1569,-1.114;-5.6068,-.5579,-.5698;-.9598,-.6313,.1094;-2.1717,-2.2846,1.2939;.2839,-.194,-.114;-1.0055,-1.7173,.9679;-3.2814,-.6476,-.0546;-2.0744,-.0906,-.3868;-3.2846,-1.7961,.8106;1.0222,-.9972,.621;.3032,-1.9735,1.3196;-4.5358,-2.4978,1.2259;-4.5167,-.0413,-.5998;5.3314,.3182,1.7615;3.2778,1.2156,-2.3871;-5.3588,1.863,-1.7549;4.7492,-.3282,2.9938;1.966,1.4119,-3.1003;-5.567,1.4026,-3.1784;-1.9443,.765,-1.0333;.679,-2.7395,1.976;-4.2787,-3.2955,1.9191;-5.237,-1.8234,1.7169;-5.0525,-2.9359,.3725;5.3113,1.4066,1.8433;6.3657,.0123,1.6141;4.0595,.8925,-3.0733;3.6085,2.1428,-1.9165;-6.2725,1.7744,-1.1663;-5.0477,2.9059,-1.7305;3.7365,.0182,3.2025;5.3671,-.0624,3.8525;4.7395,-1.4153,2.9143;1.6115,.4842,-3.549;2.1008,2.1387,-3.9018;1.197,1.7916,-2.4284;-6.3111,2.0443,-3.6522;-4.647,1.4782,-3.7583;-5.9308,.3771,-3.2343; 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 "1-OCTANOL" 353.2056609999998 AuxInfo=1/0/N:24,22,23,17,21,19,20,16,13,14,12,11,15,18,9,10,8,7,6,4,5,3,2,1/E:(2,3)(6,7)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,23.4,24.1/rA:44nS1P4OOOOO1NN2N2C3C3C3C3C3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s8;s8s9;;s8s12;s9s12;s3s10;s11s15;s14;s6s7s12;s4;s5;s6;s19;s20;s21;s13;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:2.6723,2.1325,.8348;3.2026,.4211,.1613;2.3569,-.8785,.6821;4.6603,-.0796,.5475;3.1533,.1678,-1.4019;-4.2836,1.1569,-1.114;-5.6068,-.5579,-.5698;-.9598,-.6313,.1094;-2.1717,-2.2846,1.2939;.2839,-.194,-.114;-1.0055,-1.7173,.9679;-3.2814,-.6476,-.0546;-2.0744,-.0906,-.3868;-3.2846,-1.7961,.8106;1.0222,-.9972,.621;.3032,-1.9735,1.3196;-4.5358,-2.4978,1.2259;-4.5167,-.0413,-.5998;5.3314,.3182,1.7615;3.2778,1.2156,-2.3871;-5.3588,1.863,-1.7549;4.7492,-.3282,2.9938;1.966,1.4119,-3.1003;-5.567,1.4026,-3.1784;-1.9443,.765,-1.0333;.679,-2.7395,1.976;-4.2787,-3.2955,1.9191;-5.237,-1.8234,1.7169;-5.0525,-2.9359,.3725;5.3113,1.4066,1.8433;6.3657,.0123,1.6141;4.0595,.8925,-3.0733;3.6085,2.1428,-1.9165;-6.2725,1.7744,-1.1663;-5.0477,2.9059,-1.7305;3.7365,.0182,3.2025;5.3671,-.0624,3.8525;4.7395,-1.4153,2.9143;1.6115,.4842,-3.549;2.1008,2.1387,-3.9018;1.197,1.7916,-2.4284;-6.3111,2.0443,-3.6522;-4.647,1.4782,-3.7583;-5.9308,.3771,-3.2343; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2574 GEPOL Volume 2495.8962 GEPOL Surface-area 1396.3464 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.7s -1825.71243350 2480.22651678 -4305.93895029 -7437.48504805 3131.54609776 -0.02862993 -3645.43374346 1819.72130995 2.00329233 98.000015861034 98.000015861034 196.000031722068 -138.291240152505 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 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2419.4329 -2103.5585 -525.0567 -524.7441 -524.4577 -524.4383 -523.1737 -395.6155 -393.2205 -392.7761 -283.6417 -282.5719 -282.0079 -281.9363 -281.7758 -281.2240 -281.2074 -281.1179 -280.6197 -279.6517 -279.3962 -279.2898 -279.2737 -279.2361 -218.0218 -184.7632 -162.3310 -162.1765 -162.1663 -134.5152 -134.4885 -134.4577 -33.8336 -33.7512 -33.0814 -32.1734 -31.6585 -31.2212 -29.5920 -27.4332 -25.6430 -24.9058 -24.4986 -23.9533 -23.7674 -23.1551 -23.0681 -21.9525 -21.1115 -20.9718 -20.2909 -20.1951 -20.0213 -19.1742 -18.2858 -18.0165 -17.7922 -17.0988 -17.0392 -16.8356 -16.3179 -16.2970 -16.2129 -15.8611 -15.6701 -15.6526 -15.2053 -14.9531 -14.8049 -14.7221 -14.6033 -14.5164 -14.0916 -13.8613 -13.7979 -13.4897 -13.3979 -13.2101 -13.1027 -13.0372 -12.8078 -12.7859 -12.6196 -12.4577 -12.0115 -11.8410 -11.8240 -11.6111 -11.5427 -11.4468 -11.1147 -11.0855 -10.6266 -10.2229 -9.5629 -9.4527 -9.2029 -8.6332 0.2831 0.8230 2.9251 3.1767 3.3333 3.4129 3.5679 3.7493 3.7618 3.9267 4.0601 4.2374 4.4074 4.5554 4.6308 4.6858 4.8778 4.9565 5.0395 5.1519 5.3793 5.4428 5.5288 5.5562 5.6034 5.6579 5.7481 5.8406 5.8907 5.9823 6.0066 6.0551 6.2024 6.3238 6.4829 6.6109 6.7712 7.1622 7.2240 7.3925 7.5065 7.5530 7.6213 7.8481 7.8931 8.0831 8.2726 8.3777 8.4322 8.4931 8.5402 8.6790 8.7255 8.7651 8.9100 8.9558 9.2138 9.3479 9.3811 9.5866 9.6717 9.6953 9.8460 9.9163 10.0411 10.2232 10.2711 10.4867 10.6702 10.8021 10.8818 11.0845 11.2363 11.3642 11.6090 11.9093 12.0068 12.0925 12.2353 12.2721 12.4365 12.5494 12.6579 12.7587 12.9332 12.9789 13.1654 13.3866 13.4094 13.4417 13.5416 13.5495 13.6021 13.7087 13.7508 13.8055 13.9549 14.0864 14.1565 14.1680 14.2363 14.3277 14.4767 14.5699 14.6769 14.7099 14.8047 14.9468 14.9765 15.0782 15.1434 15.2431 15.3161 15.4518 15.5775 15.6275 15.7154 15.8395 15.9440 16.1348 16.2708 16.4207 16.5152 16.6401 16.7849 16.8770 16.9874 17.2777 17.4951 17.4989 17.6413 17.7246 17.8898 17.9867 18.1912 18.2902 18.4761 18.5902 18.7352 18.8111 18.9516 19.0117 19.2021 19.5188 19.5961 19.8706 19.8916 19.9793 20.0808 20.3318 20.5048 20.6583 20.8726 20.9782 21.2613 21.3352 21.4545 21.5688 21.7417 22.0169 22.1485 22.1916 22.4285 22.5275 22.6612 23.0535 23.0934 23.1464 23.3241 23.4854 23.7434 23.8438 23.9386 24.0604 24.2810 24.4266 24.6248 24.6554 24.7629 24.9520 25.0277 25.2654 25.3099 25.6682 25.7406 25.7696 26.1173 26.2345 26.4844 26.6381 26.8351 27.0240 27.1001 27.2804 27.3863 27.4231 27.5545 27.6993 27.7594 27.8686 27.9948 28.0158 28.2132 28.3567 28.5178 28.7069 28.8449 28.9200 28.9656 29.2448 29.4947 29.5607 29.8455 29.9631 30.1467 30.3122 30.5511 30.6816 30.8411 30.9272 31.0712 31.2981 31.3563 31.4090 31.8259 31.9553 32.3126 32.3744 32.4302 32.5446 32.6269 32.8027 33.1570 33.3145 33.3565 33.5697 33.6527 33.7701 33.8198 34.2197 34.3941 34.6191 34.6753 34.7766 34.8220 34.9961 35.2319 35.3171 35.4398 35.5668 35.8297 35.9311 36.0961 36.2311 36.3448 36.7184 36.8698 36.9600 37.2028 37.2900 37.5360 37.6371 38.1237 38.1383 38.4414 38.6637 38.8720 39.0309 39.4316 39.7005 39.8556 39.9491 40.2331 40.2969 40.4163 40.5312 40.6468 40.7346 40.8575 40.9318 41.0431 41.0959 41.1827 41.3681 41.4024 41.6695 41.7472 41.7781 41.9260 41.9801 42.1935 42.3362 42.4208 42.5146 42.5529 42.7583 42.9101 43.0263 43.1003 43.2469 43.3901 43.4401 43.5224 43.5579 43.7675 43.9177 44.0886 44.2959 44.5631 44.5997 44.7317 44.9797 45.1364 45.2223 45.3133 45.4990 45.5937 45.6130 45.6916 45.8328 46.0370 46.0809 46.2784 46.4640 46.6041 46.6900 46.8363 46.9254 47.1731 47.2289 47.3373 47.4526 47.5884 47.7653 47.9686 48.4031 48.6244 49.0255 49.1961 49.4548 49.7673 50.0297 50.1988 50.5238 50.6087 50.8976 51.0784 51.2475 51.3890 51.6452 51.8906 52.1581 52.3322 52.4548 52.8479 53.3313 53.4792 53.5413 53.7717 54.1316 54.2924 54.7521 55.2510 55.3457 55.4011 55.7552 56.1085 56.4282 56.4425 56.7482 56.8905 56.9953 57.2238 57.3294 57.5363 57.7878 58.2438 58.3906 58.6103 58.6314 58.9778 59.0562 59.1974 59.4860 59.6410 59.9520 60.2243 60.4443 60.5563 60.7177 61.0442 61.2069 61.6201 61.9557 62.1221 62.2340 62.6211 62.7618 62.8983 63.0813 63.9432 64.0832 64.2748 64.5009 64.9740 65.1541 65.3624 65.5468 65.7098 65.9543 66.2541 66.5419 66.8196 67.1847 67.2300 67.7045 68.0751 68.1243 68.5845 68.7227 69.1546 69.3960 69.4639 69.6323 70.2620 70.5124 70.8356 70.9854 71.0160 71.1541 71.4094 71.5416 71.7727 72.0433 72.4508 72.5440 72.7171 72.8511 72.9612 73.2254 73.2666 73.6035 73.7430 73.8316 74.0889 74.1816 74.5456 74.6523 74.7220 75.1592 75.2670 75.6330 75.9760 76.3026 76.5138 76.7043 76.8215 77.1071 77.1829 77.6728 77.7347 77.7911 78.2193 78.4655 78.7744 78.9138 79.0601 79.1037 79.1502 79.2988 79.4224 79.7300 79.8011 80.0883 80.3774 80.4477 80.5299 80.7158 80.8585 80.9484 81.0085 81.1050 81.2297 81.4143 81.5754 81.7294 81.8451 82.0877 82.2078 82.6598 82.8491 82.9759 83.1599 83.2494 83.3725 83.4895 83.7265 83.9012 84.0544 84.1159 84.2863 84.3355 84.5429 84.7353 84.8334 85.1996 85.3183 85.4824 85.7024 85.7606 86.0107 86.1880 86.2313 86.2839 86.5780 86.6891 86.7448 86.8439 86.9303 87.0715 87.2366 87.2945 87.3416 87.3941 87.6566 87.8988 88.1306 88.2169 88.4028 88.5158 88.6300 88.9030 88.9834 89.0562 89.2642 89.3529 89.5177 89.7610 89.9068 90.0407 90.1636 90.2779 90.5097 90.7225 90.9004 91.2785 91.3380 91.4648 91.5589 91.8767 92.0294 92.1940 92.3084 92.3797 92.9736 93.0558 93.1459 93.2998 93.5222 93.6706 93.8648 94.0312 94.2058 94.2751 94.3426 94.5535 94.7949 94.8709 95.2109 95.4000 95.4507 95.4667 95.8911 96.2161 96.4540 96.8798 97.0285 97.4025 97.4162 97.6680 97.8499 97.8698 98.0897 98.1522 98.7140 98.7908 98.8961 99.0331 99.1573 99.4137 99.5876 99.8354 100.0826 100.1866 100.2636 100.4546 100.6784 100.7591 100.8569 100.9444 101.0359 101.5734 101.6173 101.9612 102.0940 102.3352 102.5483 102.6507 102.7854 103.0863 103.1935 103.3654 103.6590 103.7921 104.2396 104.3558 104.5536 104.9943 105.1876 105.2128 105.6946 105.8603 106.0728 106.0990 106.3139 106.4247 106.5491 106.7065 106.8776 107.0689 107.1822 107.2730 107.6340 107.7337 107.9917 108.2081 108.4391 108.6336 108.7038 108.8096 108.8734 109.0224 109.1678 109.5490 109.8476 109.9157 110.3322 110.4496 110.6065 110.8678 110.9805 111.0543 111.1802 111.3649 111.6459 111.7127 111.8641 111.9967 112.1053 112.4249 112.6762 112.8421 112.9984 113.1957 113.3071 113.4689 113.5461 113.8529 113.9142 113.9785 114.2675 114.3583 114.6729 114.6803 114.7831 114.8779 115.1454 115.1747 115.2666 115.4898 115.8328 116.2772 116.3542 116.8158 117.1973 117.3566 117.4914 117.5834 117.8090 118.2146 118.4458 118.5038 118.6184 118.7798 119.0386 119.4766 119.6740 119.7465 119.7938 120.1217 120.8989 121.0602 121.2687 121.4487 121.5414 121.7021 122.2382 122.2582 122.7253 122.7863 122.9141 123.3191 123.4693 123.4863 123.7552 124.3631 125.2973 125.9738 126.1006 126.4334 126.6681 126.7762 127.1239 127.3809 127.8417 128.0276 128.2324 128.2457 128.4567 128.6082 128.8651 129.3029 129.3514 129.4402 130.1491 130.2112 130.4260 131.1714 131.4682 131.6164 132.2663 133.0719 133.1259 133.2790 133.4173 133.5312 133.7480 133.9167 134.0187 134.1569 134.2550 134.3592 134.5949 134.6247 134.7076 134.9140 135.1308 135.3854 136.7174 136.7737 136.9320 137.5298 137.7887 137.8577 138.0955 138.2617 138.5607 138.7386 139.3285 139.5437 139.9826 140.2276 140.3749 140.6412 141.0326 141.4430 141.5232 141.8319 142.5340 142.5537 142.8781 142.9938 143.2295 143.4292 143.6153 143.6435 143.8345 143.8769 144.0658 144.1589 144.3122 144.5793 144.7922 145.1890 145.4568 145.9498 146.1968 147.0141 147.0595 147.2990 147.4828 147.5742 147.7963 147.8812 147.9971 148.2918 148.4028 148.4346 148.4452 148.4930 148.5691 148.7094 148.8147 148.9117 149.6317 149.7938 149.8623 150.1846 150.2663 150.4551 150.5503 150.6355 150.7435 150.9126 151.2944 151.3402 151.9138 151.9944 152.0708 152.3877 152.6671 153.0235 153.2471 153.5773 153.6656 153.9258 153.9746 154.1828 154.6172 154.8571 155.4170 155.6596 156.0348 156.4120 156.5342 156.6934 156.7388 156.9451 157.1466 157.4197 157.7461 157.8372 158.1512 158.2997 158.6484 158.8848 160.1541 160.9311 161.1554 161.4152 161.7836 162.2815 162.5551 163.1777 163.5123 163.9933 164.3743 165.6864 167.2306 167.8220 168.3525 168.7675 169.3523 171.8676 172.3006 172.5399 172.7956 173.4160 174.0748 175.9342 177.0884 178.0080 178.8234 179.4499 179.7797 181.3264 181.7288 182.3713 182.5862 183.3076 184.5500 185.5371 186.1718 187.1060 187.2485 187.4603 187.7938 187.9943 188.4026 189.0842 189.9275 190.3209 190.9400 191.6078 192.8820 193.0719 194.2397 195.9095 196.1118 197.3348 198.1057 198.9937 199.4922 200.6948 202.5948 203.4426 205.2253 206.8572 216.6744 228.3043 232.2477 246.9081 248.2804 259.0299 443.6397 523.0983 626.8763 631.2785 634.3306 636.1675 636.5860 637.5452 639.3309 640.2674 642.4854 646.1178 646.5704 646.6463 646.6730 651.1710 883.0862 890.6969 904.4996 1198.9876 1203.6964 1203.8758 1206.7806 1209.1528 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 S P O O O O O N N N 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 -0.437969 0.758333 -0.312701 -0.344701 -0.340486 -0.289108 -0.456856 0.174654 -0.345948 -0.404508 0.207698 -0.135274 0.076341 0.191447 0.333134 -0.321851 -0.254710 0.480230 0.028835 0.052245 0.039920 -0.238355 -0.243356 -0.252875 0.161074 0.166734 0.095870 0.105832 0.104443 0.094480 0.108340 0.105594 0.083133 0.091052 0.107858 0.080001 0.098243 0.091286 0.091701 0.098701 0.076130 0.096447 0.088073 0.090872 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 S P O O O O O N N N 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 16.4380 14.2417 8.3127 8.3447 8.3405 8.2891 8.4569 6.8253 7.3459 7.4045 5.7923 6.1353 5.9237 5.8086 5.6669 6.3219 6.2547 5.5198 5.9712 5.9478 5.9601 6.2384 6.2434 6.2529 0.8389 0.8333 0.9041 0.8942 0.8956 0.9055 0.8917 0.8944 0.9169 0.9089 0.8921 0.9200 0.9018 0.9087 0.9083 0.9013 0.9239 0.9036 0.9119 0.9091 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 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 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 -0.4380 0.7583 -0.3127 -0.3447 -0.3405 -0.2891 -0.4569 0.1747 -0.3459 -0.4045 0.2077 -0.1353 0.0763 0.1914 0.3331 -0.3219 -0.2547 0.4802 0.0288 0.0522 0.0399 -0.2384 -0.2434 -0.2529 0.1611 0.1667 0.0959 0.1058 0.1044 0.0945 0.1083 0.1056 0.0831 0.0911 0.1079 0.0800 0.0982 0.0913 0.0917 0.0987 0.0761 0.0964 0.0881 0.0909 1.9841 5.4903 2.1740 2.1216 2.1177 2.1270 2.0488 3.4147 3.1295 2.7943 4.0305 3.7477 4.0301 3.8649 4.0536 3.8897 3.9173 4.1202 3.8630 3.8493 3.8413 3.8886 3.9212 3.9232 1.0217 1.0001 1.0221 1.0027 1.0054 1.0103 0.9919 0.9961 1.0143 1.0109 0.9956 1.0180 1.0088 1.0064 1.0044 1.0103 1.0147 1.0067 1.0045 1.0112 1.9841 5.4903 2.1740 2.1216 2.1177 2.1270 2.0488 3.4147 3.1295 2.7943 4.0305 3.7477 4.0301 3.8649 4.0536 3.8897 3.9173 4.1202 3.8630 3.8493 3.8413 3.8886 3.9212 3.9232 1.0217 1.0001 1.0221 1.0027 1.0054 1.0103 0.9919 0.9961 1.0143 1.0109 0.9956 1.0180 1.0088 1.0064 1.0044 1.0103 1.0147 1.0067 1.0045 1.0112 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.8064 1.0525 1.2318 1.2189 1.0451 0.8656 0.8520 1.2215 0.8564 1.8999 0.9836 1.0892 1.2771 1.3552 1.6165 0.1063 1.5361 1.4123 1.5506 1.1819 0.9825 0.9461 0.9458 1.3463 0.9764 0.9964 0.9830 0.9792 0.9573 0.9968 0.9781 0.9712 0.9821 0.9826 0.9574 0.9918 0.9819 0.9816 0.9819 0.9858 0.9885 0.9854 0.9835 0.9836 0.9872 0.9908 0 1 1 2 1 3 1 4 2 14 3 18 4 19 5 17 5 20 6 17 7 9 7 10 7 12 8 10 8 13 9 10 9 14 10 15 11 12 11 13 11 17 12 24 13 16 14 15 15 25 16 26 16 27 16 28 18 21 18 29 18 30 19 22 19 31 19 32 20 23 20 33 20 34 21 35 21 36 21 37 22 38 22 39 22 40 23 41 23 42 23 43 -0.019892509 -1825.732326012052 -7.93394 8.10927 0.17533 5.41122 -4.52110 0.89012 -9.06573 7.98685 -1.07888 1.40962 3.58297