Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 44 45 S O O O O O O N N N N N N 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 1 2 2 2 2 2 2 3 3 3 3 3 3 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 5 5 5 5 5 5 392.26209999999975 AuxInfo=1/0/N:27,28,26,25,19,18,17,16,15,14,20,23,22,21,24,13,10,9,12,11,8,5,7,2,3,4,6,1/E:(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.2,22.1,23.1,24.1,25.1/rA:46SO1O1OO1OO1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;;;;s1;s14;s14;s15;s16;s17s18;s4s5s15;s7s8s9;s9s10s11;s10s12s13;s6s11s12;s6;s4;s25;s13;s16;s8;s17;s18;s19;s25;s25;s13;s26;s26;s26;s27;s27;s27;s28;s28;s28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 1572 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 214 Dim 1131 ENuc 3002.3394678737 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 6.004e-06 Time for diagonalization 0.484 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.291 sec Total time needed 0.779 sec 16 8 8 8 8 8 8 7 7 7 7 7 7 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 1 392.26209999999975 AuxInfo=1/0/N:27,28,26,25,19,18,17,16,15,14,20,23,22,21,24,13,10,9,12,11,8,5,7,2,3,4,6,1/E:(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.2,22.1,23.1,24.1,25.1/rA:46SO1O1OO1OO1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;;;;s1;s14;s14;s15;s16;s17s18;s4s5s15;s7s8s9;s9s10s11;s10s12s13;s6s11s12;s6;s4;s25;s13;s16;s8;s17;s18;s19;s25;s25;s13;s26;s26;s26;s27;s27;s27;s28;s28;s28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 "1-OCTANOL" 392.26209999999975 AuxInfo=1/0/N:27,28,26,25,19,18,17,16,15,14,20,23,22,21,24,13,10,9,12,11,8,5,7,2,3,4,6,1/E:(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.2,22.1,23.1,24.1,25.1/rA:46SO1O1OO1OO1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;;;;s1;s14;s14;s15;s16;s17s18;s4s5s15;s7s8s9;s9s10s11;s10s12s13;s6s11s12;s6;s4;s25;s13;s16;s8;s17;s18;s19;s25;s25;s13;s26;s26;s26;s27;s27;s27;s28;s28;s28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM S O N C H 2.4900 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! ( 0.3s) GEPOL surface points 1575 GEPOL Volume 2677.0130 GEPOL Surface-area 1331.5333 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -1760.73670154 3002.33946787 -4763.07616941 -8382.96979098 3619.89362157 -0.04537942 -3515.12428106 1754.38757952 2.00361900 107.000146176673 107.000146176673 214.000292353346 -145.159717803590 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 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2426.6685 -525.0759 -524.6985 -523.7650 -523.7558 -523.4166 -523.1285 -393.9722 -393.8390 -393.2923 -392.5904 -392.4335 -392.2956 -284.1545 -283.7398 -283.4759 -283.3739 -283.0018 -281.1847 -281.0554 -280.9932 -280.9590 -280.4391 -280.3260 -280.3199 -280.2590 -280.1587 -279.2212 -224.2771 -168.6432 -168.5661 -168.5526 -34.2688 -33.9786 -33.4644 -32.8196 -31.6563 -31.4519 -31.1091 -30.0944 -29.1393 -28.5781 -27.5740 -27.5492 -27.2620 -24.8742 -24.6603 -24.2038 -23.1919 -22.8178 -22.6963 -21.8855 -21.2204 -20.8672 -20.5065 -19.9753 -19.4736 -18.9141 -18.8104 -18.6241 -18.2692 -17.8668 -17.2872 -17.0174 -16.9112 -16.6209 -16.5369 -16.3709 -16.1411 -16.0020 -15.9374 -15.6345 -15.5126 -15.3413 -15.2619 -15.2103 -15.0428 -14.8801 -14.4818 -14.3301 -13.9358 -13.7839 -13.6024 -13.4951 -13.3193 -13.2408 -13.0575 -12.8638 -12.8037 -12.7370 -12.5604 -12.5270 -12.2914 -11.8077 -11.7610 -11.7400 -11.3831 -11.2388 -10.9785 -10.7122 -10.5399 -10.4458 -10.3293 -10.0482 -9.9221 -9.8083 -9.1819 0.3306 1.0914 1.1342 1.8805 2.4246 3.0564 3.2086 3.4672 3.6902 3.8477 4.0632 4.1565 4.2129 4.3032 4.3710 4.6194 4.6276 4.7852 4.8355 5.1547 5.2449 5.3722 5.4563 5.5878 5.6587 5.6880 5.7658 5.8020 5.8898 5.9456 6.0581 6.1893 6.3588 6.3793 6.5067 6.7432 6.9835 7.1930 7.2771 7.3693 7.4488 7.6570 7.6869 7.7714 7.8403 8.0472 8.0994 8.1757 8.2995 8.4942 8.5689 8.6087 8.7162 8.9726 9.0290 9.1507 9.3633 9.5361 9.5948 9.6276 9.7190 9.7352 9.8494 10.0469 10.0734 10.2943 10.4552 10.4972 10.6059 10.6514 10.9180 10.9981 11.0010 11.1611 11.4391 11.5740 11.6536 11.7432 11.8536 11.9099 11.9940 12.1152 12.2619 12.3517 12.5181 12.6024 12.6992 12.7457 12.8366 12.9994 13.0204 13.1527 13.2332 13.2665 13.4335 13.4708 13.5448 13.7374 13.8728 13.9247 13.9660 14.0523 14.1350 14.2312 14.3484 14.4064 14.4303 14.5498 14.6400 14.7066 14.9004 14.9618 15.1154 15.2591 15.2958 15.3995 15.4513 15.4884 15.5770 15.7678 15.8420 15.9136 16.0208 16.0723 16.2633 16.3635 16.3826 16.5843 16.7707 17.0495 17.1458 17.2006 17.2287 17.4847 17.5744 17.5982 17.7318 17.7833 17.9486 18.2928 18.4030 18.5716 18.6223 18.7653 18.9537 19.0610 19.1913 19.2526 19.2915 19.5391 19.6796 19.7836 19.9064 20.0236 20.1690 20.2141 20.4380 20.4914 20.5589 20.6391 20.7574 20.9299 21.1394 21.3307 21.4987 21.5332 21.5865 21.7176 21.8283 21.8750 22.0345 22.4244 22.4898 22.7856 22.8183 22.9804 23.0739 23.2405 23.3041 23.5239 23.7916 23.9246 23.9809 24.0977 24.3035 24.3706 24.4727 24.6799 24.8159 24.9772 25.1468 25.3336 25.4809 25.5472 25.6876 25.7507 25.8782 26.0320 26.0763 26.3420 26.3774 26.6414 26.7200 27.0583 27.0868 27.2547 27.3942 27.4702 27.7716 27.8341 28.0455 28.1954 28.2213 28.3755 28.5039 28.5882 28.6260 28.8078 28.8969 29.0343 29.0992 29.2794 29.4257 29.5981 29.6711 29.8509 30.0486 30.2052 30.3990 30.4334 30.5375 30.6535 30.8772 31.0480 31.1575 31.2952 31.4217 31.6645 31.7928 31.9839 32.0547 32.3078 32.4162 32.4992 32.6131 32.7501 32.9735 33.1154 33.4360 33.5325 33.8466 33.9118 34.0845 34.2798 34.5026 34.6604 34.9234 35.1597 35.2200 35.3394 35.3852 35.7389 35.8226 35.9282 36.1598 36.2361 36.3784 36.6860 36.7852 37.1065 37.2918 37.3924 37.5367 37.7015 37.7939 38.0156 38.2617 38.4474 38.4863 38.6429 38.6707 38.7843 38.8858 39.0386 39.2685 39.3640 39.5618 39.6813 39.7656 39.9004 40.0396 40.0985 40.2990 40.4275 40.5287 40.6089 40.9501 41.1266 41.2576 41.3413 41.4570 41.5932 41.6246 41.7984 41.9037 41.9772 42.0393 42.2147 42.3424 42.4664 42.5557 42.8237 43.0044 43.0618 43.1293 43.2820 43.4479 43.6578 43.6773 43.7783 44.0562 44.1777 44.2493 44.3852 44.6105 44.7909 45.0626 45.1188 45.3168 45.4544 45.5693 45.6470 45.8554 45.9460 46.0270 46.1212 46.3126 46.5196 46.6494 46.7930 47.0303 47.1681 47.3065 47.5268 47.6886 47.7158 47.9455 48.2110 48.2303 48.4895 48.6124 48.7808 48.9562 49.0418 49.5190 49.5472 49.6319 49.8247 49.9819 50.1934 50.2458 50.3616 50.6950 50.8377 50.9573 51.5368 51.8112 51.9909 52.3443 52.4424 52.5005 52.6580 53.0203 53.2189 53.6049 53.9462 54.1332 54.3100 54.5158 54.5835 54.7695 55.3227 55.4470 55.6075 55.7921 56.0744 56.1231 56.2852 56.6083 56.8165 56.8539 57.1379 57.3963 57.5929 57.6007 57.7995 57.9519 58.1436 58.3773 58.6609 58.9130 59.2963 59.3865 59.7033 60.0540 60.1622 60.2414 60.4446 60.6187 61.0799 61.1947 61.3751 61.6451 61.8422 62.3592 62.4152 62.5314 62.7822 62.8239 63.1377 63.3144 63.7450 64.0488 64.2304 64.4391 64.8075 64.9071 65.2899 65.4342 65.6197 65.7530 66.1313 66.2294 66.3923 66.4704 66.8076 67.1121 67.2110 67.4157 67.6129 67.6772 67.8179 67.9155 68.2145 68.2960 68.6687 68.8119 69.0391 69.2411 69.4568 69.7112 69.9313 70.3245 70.5475 70.9927 71.3323 71.6530 72.1050 72.1662 72.5451 72.8483 72.9855 73.1584 73.3769 73.5472 73.8858 74.0453 74.2974 74.6945 74.8082 74.9507 75.1935 75.2522 75.3788 75.7900 76.0729 76.5367 76.8534 76.9246 77.0806 77.4142 77.4894 77.6161 77.8574 78.0087 78.1638 78.2489 78.4916 78.7366 78.9614 78.9708 79.1360 79.3035 79.4396 79.5534 79.7036 79.7594 79.9891 80.1177 80.2314 80.3785 80.6246 80.8384 81.0652 81.0720 81.1664 81.1856 81.2607 81.4638 81.6206 81.8432 82.0328 82.1290 82.2655 82.5432 82.6499 82.7191 82.9118 83.0053 83.1076 83.1907 83.4044 83.5780 83.8228 83.8582 84.0733 84.2106 84.3297 84.4680 84.5050 84.5931 84.7530 84.7931 85.0419 85.1858 85.3028 85.3662 85.5183 85.5762 85.7217 85.8078 85.9739 86.0204 86.1597 86.2581 86.3409 86.4254 86.8241 86.9429 86.9627 87.0664 87.1471 87.2650 87.4264 87.6082 87.8706 88.0722 88.1448 88.1930 88.2292 88.4001 88.5675 88.6748 88.8509 88.8889 88.9866 89.1731 89.2036 89.5145 89.7492 89.8124 89.8748 90.3389 90.4631 90.5310 90.6313 90.7786 90.8415 91.2715 91.3286 91.5769 91.7642 91.9367 92.0513 92.0749 92.3768 92.4786 92.4923 92.7032 92.7777 93.0223 93.1763 93.4786 93.5336 93.8610 94.0313 94.0935 94.1685 94.2562 94.3573 94.5342 94.8593 95.0066 95.0776 95.2734 95.4035 95.5741 95.6566 95.7787 95.9880 96.1542 96.3132 96.4324 96.7057 96.7635 96.8325 97.0813 97.2318 97.2615 97.4450 97.5280 97.6361 97.7600 98.1317 98.1981 98.3134 98.4485 98.5834 98.7970 98.9353 99.5578 99.6148 99.7805 99.9129 99.9809 100.0778 100.4322 100.4792 100.7003 100.8367 100.9575 101.0045 101.2228 101.3008 101.3332 101.6022 101.9438 102.2871 102.3954 102.5560 102.6607 102.7758 102.9246 103.0848 103.4019 103.8698 104.0557 104.2006 104.3531 104.5633 105.0297 105.1481 105.2444 105.3183 105.5505 105.7900 105.8786 106.0965 106.1319 106.2094 106.3928 106.6195 106.7250 106.9188 107.1738 107.3457 107.4158 107.6217 107.6980 107.9077 108.1334 108.4118 108.6063 108.6823 108.8979 109.1671 109.2983 109.3473 109.4715 109.9989 110.0791 110.2812 110.3622 110.7017 110.7849 110.8265 111.3429 111.4166 111.4946 111.7357 111.9910 112.0230 112.1959 112.2800 112.7328 112.8956 113.1222 113.2830 113.3957 113.5599 113.8089 113.8247 113.9693 114.1453 114.2772 114.3866 114.7357 114.8966 115.0460 115.2516 115.4290 115.8832 116.1620 116.2751 116.3876 116.4442 116.6671 116.9943 117.0503 117.3689 117.4940 117.8413 118.0771 118.1595 118.4170 118.4542 118.7274 119.1011 119.1402 119.2933 119.4049 119.4722 119.7996 120.1895 120.2287 120.3922 120.5606 121.0990 121.2741 121.4691 121.6899 121.9400 122.2210 122.3796 122.5591 122.8843 123.0644 123.5497 124.0094 124.2125 124.2982 124.6537 124.8536 125.0482 125.3539 125.8144 126.0053 126.2491 126.5225 126.5656 126.7171 127.1524 127.6373 128.1523 128.2029 128.4492 128.4992 128.8792 129.1181 129.1593 129.4259 129.5853 129.6783 129.9548 130.1676 130.2059 130.5671 130.9754 131.3457 131.4736 131.7581 132.0923 132.1824 132.2897 132.6422 132.9228 133.2045 133.4666 133.9527 134.1458 134.2361 134.6819 134.9919 135.4416 135.6175 135.6620 135.7932 136.2319 136.3769 136.8303 137.0267 137.2250 137.6993 137.9984 138.1985 138.4843 138.6249 138.9166 138.9341 139.3759 139.4211 139.6954 140.0138 140.5405 140.7508 140.9560 141.1553 141.2772 141.4791 141.6167 141.8318 142.0165 142.0647 142.2283 142.3149 142.3726 142.4897 142.5393 142.7956 142.8717 143.0138 143.2125 143.4217 143.6549 143.9787 144.0238 144.1090 144.2762 144.5351 144.6215 144.7564 145.0011 145.0767 145.4289 145.9075 146.1360 146.2086 146.4491 146.5121 146.7469 146.8522 147.0042 147.2423 147.4690 147.5482 147.7669 147.9422 148.2992 148.4407 148.5904 148.6956 148.8320 148.9445 149.1550 149.2178 149.4251 149.5156 149.7874 149.8768 150.1405 150.4155 150.4768 150.8528 151.1641 151.4104 151.6874 151.8301 152.0375 152.3467 152.4588 152.6550 152.7269 153.1382 153.2813 153.5260 153.5752 153.6761 153.9957 154.0534 154.3820 154.5494 154.7595 154.8726 155.0425 155.6483 155.8392 156.1878 156.4531 156.5528 156.6140 156.9804 157.2093 157.2411 157.4565 158.2405 158.4232 158.6623 159.3135 159.8348 160.3508 160.5072 160.9446 161.6606 162.6977 162.9291 163.4447 163.9565 164.1441 164.6395 165.3140 165.8905 166.2527 166.6963 167.1855 167.4767 168.2657 169.1385 169.3502 170.7090 170.8891 170.9823 172.1041 172.4708 173.4761 174.0217 174.4602 174.6947 175.6077 176.6463 176.7859 177.2690 178.1825 178.6466 179.0887 179.4984 179.9682 180.7725 181.4115 181.6592 182.5854 183.6025 184.6565 185.1135 185.2335 185.8729 186.0842 186.4890 186.7967 187.9542 188.1898 188.2504 188.7406 189.0734 189.9174 190.7699 191.2500 191.5518 192.4620 192.6948 192.9646 194.9523 195.2113 196.1000 197.1843 198.9892 200.9575 201.4068 203.4667 205.5743 205.8669 206.5356 214.1203 216.7455 261.1946 263.8539 276.2477 613.8841 618.8435 632.3249 634.6191 635.2570 635.9304 637.8361 641.5318 641.9779 642.3257 644.5261 645.6972 646.6171 647.2136 648.1655 656.2907 885.4832 887.7890 893.1552 894.7372 903.6250 908.7426 1194.0000 1198.3011 1199.1896 1201.0553 1207.4588 1210.3551 -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 S O O O O O O N N N N N N 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 0.878674 -0.491687 -0.508397 -0.266847 -0.422334 -0.289307 -0.457002 -0.203064 -0.138642 -0.440484 -0.450631 -0.399518 -0.176420 -0.128573 0.075141 -0.008955 -0.193090 -0.166444 -0.108147 0.442058 0.369009 0.374828 0.392079 0.425895 0.061361 -0.128212 -0.271544 -0.166911 0.145621 0.226263 0.146950 0.164671 0.164998 0.088754 0.113305 0.174365 0.135667 0.122467 0.116066 0.089575 0.091807 0.095195 0.111731 0.128319 0.090418 0.190992 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 S O O O O O O N N N N N N 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 15.1213 8.4917 8.5084 8.2668 8.4223 8.2893 8.4570 7.2031 7.1386 7.4405 7.4506 7.3995 7.1764 6.1286 5.9249 6.0090 6.1931 6.1664 6.1081 5.5579 5.6310 5.6252 5.6079 5.5741 5.9386 6.1282 6.2715 6.1669 0.8544 0.7737 0.8530 0.8353 0.8350 0.9112 0.8867 0.8256 0.8643 0.8775 0.8839 0.9104 0.9082 0.9048 0.8883 0.8717 0.9096 0.8090 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 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 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 0.8787 -0.4917 -0.5084 -0.2668 -0.4223 -0.2893 -0.4570 -0.2031 -0.1386 -0.4405 -0.4506 -0.3995 -0.1764 -0.1286 0.0751 -0.0090 -0.1931 -0.1664 -0.1081 0.4421 0.3690 0.3748 0.3921 0.4259 0.0614 -0.1282 -0.2715 -0.1669 0.1456 0.2263 0.1470 0.1647 0.1650 0.0888 0.1133 0.1744 0.1357 0.1225 0.1161 0.0896 0.0918 0.0952 0.1117 0.1283 0.0904 0.1910 5.8211 2.0108 1.9795 2.1366 2.0748 2.1227 2.0640 3.0869 3.1940 2.9732 2.9205 2.9743 3.2263 3.7805 3.6975 3.8468 4.0290 3.9510 3.8998 4.1011 4.4171 4.2473 4.1943 4.3057 3.8204 3.8632 3.9251 3.8909 1.0240 1.0442 1.0074 0.9883 0.9868 1.0143 0.9932 1.0163 0.9943 0.9927 0.9896 1.0042 1.0103 1.0070 0.9949 0.9987 0.9999 1.0179 5.8211 2.0108 1.9795 2.1366 2.0748 2.1227 2.0640 3.0869 3.1940 2.9732 2.9205 2.9743 3.2263 3.7805 3.6975 3.8468 4.0290 3.9510 3.8998 4.1011 4.4171 4.2473 4.1943 4.3057 3.8204 3.8632 3.9251 3.8909 1.0240 1.0442 1.0074 0.9883 0.9868 1.0143 0.9932 1.0163 0.9943 0.9927 0.9896 1.0042 1.0103 1.0070 0.9949 0.9987 0.9999 1.0179 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.8813 1.8346 1.0019 0.9249 1.2294 0.8651 1.9282 1.2495 0.8644 1.9756 1.1573 0.8717 1.1301 1.1413 0.9323 1.4572 1.2894 0.1087 1.4611 1.3518 1.4191 1.5276 1.3344 0.9135 0.9584 1.3197 1.3734 1.4348 0.8775 1.4058 0.9688 1.4228 0.9760 1.4218 0.9788 0.9763 0.9547 0.9910 0.9816 0.9798 0.9786 0.9786 0.9875 0.9908 0.9828 0.9868 0.9822 0.9753 0 1 0 2 0 7 0 13 3 19 3 25 4 19 5 23 5 24 6 20 7 20 7 29 8 20 8 21 8 45 9 21 9 22 9 29 10 21 10 23 11 22 11 23 12 22 12 27 12 35 13 14 13 15 14 16 14 19 15 17 15 28 16 18 16 30 17 18 17 31 18 32 24 26 24 33 24 34 25 36 25 37 25 38 26 39 26 40 26 41 27 42 27 43 27 44 -0.025254107 -1760.761955643590 -7.85314 8.00644 0.15331 15.20280 -12.79013 2.41267 3.82412 -2.54366 1.28046 2.73570 6.95359