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 46 47 S O O O O O O N N N N N 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 2 2 2 2 2 2 3 3 3 3 3 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 5 5 5 5 5 5 5 402.27679999999975 AuxInfo=1/0/N:28,29,21,22,19,20,14,15,27,13,17,18,25,26,16,24,23,11,12,10,8,9,2,5,3,4,6,7,1/E:(1,2)(7,8)(13,14)(18,19)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:48SO1O1O1O1OONNNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s1;;;;;s13;s13s14;s2s13;s16;s8s17;s17;s18;s19;s20s21;s5s9s10;s10s11s12;s6s11;s7s12;s25s26;s6;s7;s13;s14;s14;s15;s15;s19;s20;s8;s21;s22;s10;s27;s28;s28;s28;s29;s29;s29;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 1632 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 220 Dim 1176 ENuc 3370.3872337945 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 4.356e-06 Time for diagonalization 0.433 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.260 sec Total time needed 0.699 sec 16 8 8 8 8 8 8 7 7 7 7 7 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 1 402.27679999999975 AuxInfo=1/0/N:28,29,21,22,19,20,14,15,27,13,17,18,25,26,16,24,23,11,12,10,8,9,2,5,3,4,6,7,1/E:(1,2)(7,8)(13,14)(18,19)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:48SO1O1O1O1OONNNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s1;;;;;s13;s13s14;s2s13;s16;s8s17;s17;s18;s19;s20s21;s5s9s10;s10s11s12;s6s11;s7s12;s25s26;s6;s7;s13;s14;s14;s15;s15;s19;s20;s8;s21;s22;s10;s27;s28;s28;s28;s29;s29;s29;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" 402.27679999999975 AuxInfo=1/0/N:28,29,21,22,19,20,14,15,27,13,17,18,25,26,16,24,23,11,12,10,8,9,2,5,3,4,6,7,1/E:(1,2)(7,8)(13,14)(18,19)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:48SO1O1O1O1OONNNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s1;;;;;s13;s13s14;s2s13;s16;s8s17;s17;s18;s19;s20s21;s5s9s10;s10s11s12;s6s11;s7s12;s25s26;s6;s7;s13;s14;s14;s15;s15;s19;s20;s8;s21;s22;s10;s27;s28;s28;s28;s29;s29;s29;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! ( 0.7s) GEPOL surface points 1725 GEPOL Volume 2781.0962 GEPOL Surface-area 1204.1559 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 1.0s -1782.72688089 3370.38723379 -5153.11411469 -9144.60415880 3991.49004412 -0.04193520 -3558.88556746 1776.15868657 2.00369798 109.999849286437 109.999849286437 219.999698572874 -148.041815038144 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 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2427.0859 -524.8976 -524.8416 -523.8737 -523.8391 -523.3912 -523.2193 -394.0282 -393.9266 -393.7928 -392.8487 -392.6703 -284.1900 -283.3709 -283.0128 -282.9428 -282.6072 -281.6013 -280.9932 -280.9495 -280.5253 -280.2878 -280.1649 -280.1543 -280.0773 -280.0085 -279.9393 -279.8974 -279.8031 -224.6120 -168.9896 -168.9228 -168.8780 -34.5861 -33.4478 -33.2772 -32.8967 -32.0833 -31.3146 -31.1812 -29.5128 -29.1396 -28.5087 -27.8279 -27.0548 -26.8735 -25.1552 -24.5309 -23.9149 -23.4858 -22.5466 -22.1917 -21.8523 -21.4889 -20.5864 -20.2989 -20.0533 -19.5442 -19.4040 -18.8443 -18.7162 -18.3219 -18.2461 -17.5539 -17.4050 -17.1987 -17.0635 -17.0182 -16.6912 -16.3969 -16.1339 -15.9916 -15.9830 -15.8910 -15.8218 -15.6099 -15.4412 -15.2316 -14.9470 -14.7400 -14.6969 -14.6542 -14.3695 -14.0916 -13.6812 -13.4503 -13.2900 -12.9637 -12.9349 -12.8419 -12.7770 -12.5780 -12.5271 -12.4864 -12.4598 -12.3577 -12.0033 -11.9223 -11.7270 -11.3153 -11.0913 -10.8815 -10.7902 -10.6267 -10.4772 -10.3602 -10.0302 -9.7556 -9.2559 -8.9850 -0.0297 0.9287 1.1912 1.5462 2.5199 2.6882 2.9281 3.4680 3.5184 3.9778 4.0135 4.2259 4.3014 4.4470 4.4816 4.5905 4.7135 4.7889 4.8357 5.0587 5.1101 5.1834 5.2435 5.4615 5.5080 5.5957 5.6553 5.8061 5.8889 5.9747 6.0471 6.1348 6.3414 6.4903 6.5453 6.7585 6.9771 7.0039 7.0835 7.1553 7.2963 7.5764 7.6910 7.7809 7.8620 7.9937 8.0941 8.1584 8.2432 8.3466 8.4540 8.5529 8.5817 8.5920 8.7190 8.9989 9.1979 9.2771 9.3666 9.4042 9.5809 9.6129 9.8932 9.9791 10.0528 10.1529 10.1723 10.2710 10.3939 10.4545 10.5449 10.6588 10.7975 10.9195 11.1329 11.2058 11.2453 11.4102 11.6231 11.6341 11.7424 11.8651 11.9450 12.0733 12.2743 12.3395 12.4619 12.4964 12.6207 12.7542 12.7740 12.8812 13.1062 13.1477 13.1911 13.3774 13.4599 13.5351 13.6520 13.7642 13.8531 13.8695 13.9497 14.0803 14.1168 14.2427 14.3157 14.4121 14.5150 14.6063 14.7505 14.8473 14.9200 14.9743 15.1293 15.1961 15.2922 15.4101 15.4539 15.6034 15.6633 15.7190 15.9206 15.9988 16.2001 16.3095 16.4087 16.4908 16.5588 16.6907 16.7632 16.9226 17.0067 17.2017 17.2871 17.4587 17.5788 17.6616 17.8105 17.8842 18.0270 18.2204 18.3031 18.3600 18.6866 18.7751 18.9277 18.9426 19.1401 19.2817 19.3779 19.4109 19.5074 19.7189 19.9492 20.0284 20.1808 20.2571 20.4086 20.4617 20.6254 20.7191 20.9266 20.9780 21.1033 21.2699 21.3355 21.6042 21.6374 21.8014 21.8377 21.9811 22.1328 22.2316 22.2741 22.5038 22.6071 22.6859 22.7362 22.8065 22.9962 23.1617 23.2256 23.3701 23.6034 23.7759 23.9701 24.0582 24.2189 24.2504 24.3533 24.5069 24.7616 24.9269 25.0208 25.0593 25.1299 25.1748 25.3350 25.3896 25.6188 25.8846 26.1158 26.2083 26.3336 26.4823 26.6158 26.7427 26.7590 26.9656 27.0630 27.3020 27.4396 27.5068 27.6669 27.8183 27.9019 28.0768 28.3169 28.4486 28.5466 28.5615 28.7622 28.8912 29.0227 29.1928 29.3033 29.4765 29.5597 29.6647 29.8212 29.9760 30.1296 30.2497 30.4515 30.5532 30.6703 30.7793 30.9463 31.1675 31.4134 31.5186 31.6399 31.8396 31.9285 31.9914 32.0920 32.1976 32.3504 32.3906 32.6812 32.9048 32.9736 33.0457 33.0989 33.3668 33.5698 33.7111 33.7526 34.0850 34.2013 34.2891 34.5237 34.5451 34.7293 34.8208 35.1074 35.1642 35.3071 35.4632 35.6351 35.8094 35.8661 35.9287 36.2153 36.2763 36.4044 36.8388 36.8879 37.1102 37.2664 37.3361 37.5948 37.6928 37.9216 37.9634 38.0908 38.3146 38.4203 38.5800 38.7222 38.7762 38.9306 39.2069 39.2486 39.4098 39.5987 39.8258 39.8657 40.0369 40.1665 40.2502 40.3556 40.5433 40.7072 40.8019 40.8554 41.1200 41.1500 41.2563 41.3833 41.5495 41.7783 41.8449 41.9835 41.9982 42.0759 42.2285 42.3578 42.5452 42.6357 42.8361 42.9418 42.9976 43.2630 43.3723 43.6371 43.7864 43.9022 43.9953 44.2004 44.2154 44.3161 44.6061 44.7421 44.8049 44.9658 45.0785 45.3355 45.4460 45.6414 45.8585 46.0889 46.1458 46.2430 46.2872 46.5445 46.6812 46.7548 46.7836 46.8581 47.2284 47.3251 47.4715 47.6077 47.6862 47.7769 47.9609 48.2671 48.4444 48.5461 48.7930 48.9045 49.0405 49.1429 49.3014 49.5465 49.6696 49.9273 50.1052 50.2953 50.4567 50.6340 50.7468 51.0061 51.1847 51.3525 51.5016 51.6727 51.8237 51.9283 52.2353 52.3884 52.5189 53.0079 53.2101 53.3544 53.5328 53.7166 53.7694 53.8440 54.1131 54.3124 54.4037 54.5341 54.9893 55.2053 55.2828 55.6147 55.7096 56.0959 56.4295 56.6642 57.0873 57.1472 57.1895 57.4188 57.5984 57.7941 57.9227 58.0464 58.2327 58.4582 58.6175 58.9247 59.1866 59.3041 59.7004 59.7944 59.9958 60.2302 60.3644 60.6669 60.8152 61.1973 61.4156 61.6860 61.7918 61.9636 62.0208 62.3972 62.4709 62.7296 62.9988 63.1771 63.2876 63.5475 63.6547 63.8667 64.1680 64.2775 64.3399 64.6614 64.7715 64.9525 65.1021 65.4420 65.5017 65.8997 66.2936 66.3648 66.5975 66.7893 66.9901 67.2809 67.3605 67.5746 67.9266 68.0527 68.1998 68.3045 68.5229 68.6741 68.8157 69.0051 69.1521 69.2363 69.2586 69.6460 69.7968 70.0796 70.2589 70.4070 70.8280 71.0060 71.4570 71.6172 71.9456 72.3821 72.5720 72.8086 72.8674 73.2558 73.2670 73.4637 73.6701 73.9607 74.1503 74.5773 74.8167 74.9760 75.4726 75.6188 75.8541 76.0789 76.3018 76.6000 76.8824 76.9305 77.1184 77.1437 77.3051 77.5928 77.8040 77.8737 78.0517 78.1187 78.2265 78.4141 78.5073 78.7978 79.0259 79.0885 79.2336 79.2808 79.4213 79.6953 79.8363 80.0346 80.0988 80.1856 80.3874 80.5420 80.7350 80.8600 80.9736 81.2773 81.4136 81.5772 81.7183 81.9784 82.0406 82.1138 82.3437 82.4553 82.5273 82.7235 82.8982 83.0542 83.1087 83.2517 83.4335 83.5134 83.6564 83.7493 83.9761 84.0449 84.1742 84.3970 84.4807 84.5400 84.7628 84.7878 84.9007 85.1295 85.2611 85.4397 85.5857 85.6495 85.7745 85.8286 86.0071 86.2504 86.2899 86.4033 86.4574 86.7237 86.7379 86.9370 86.9747 87.0548 87.2141 87.2466 87.4788 87.6879 87.9020 87.9837 88.0135 88.1572 88.2275 88.3379 88.5295 88.5612 88.7343 88.7903 89.0763 89.1881 89.3167 89.4021 89.4878 89.6578 89.7058 89.9026 89.9878 90.1546 90.3483 90.5589 90.6657 90.8323 90.9448 91.1557 91.2936 91.5218 91.6423 91.7652 91.8808 92.0111 92.2097 92.3230 92.5105 92.6142 92.7418 92.8146 92.8980 93.0604 93.1222 93.3445 93.4439 93.5505 93.5882 93.7668 94.0636 94.1409 94.1931 94.3703 94.4457 94.5209 94.7132 94.9978 95.0896 95.2597 95.3996 95.4346 95.6954 95.8746 96.0548 96.0839 96.1139 96.3523 96.4009 96.6194 96.7385 96.9346 96.9863 97.3688 97.5405 97.6670 97.6769 97.8142 97.8917 98.1181 98.1301 98.2144 98.2942 98.4329 98.6515 98.7655 99.0070 99.1039 99.3294 99.5932 99.6848 100.0057 100.0813 100.1669 100.4617 100.5568 100.7121 100.9950 101.3300 101.5064 101.6231 101.8173 102.0494 102.1575 102.3465 102.4542 102.7388 102.8355 102.9657 103.2360 103.2761 103.5943 103.7113 103.9435 104.1681 104.3156 104.5659 104.6785 104.8189 105.1633 105.3619 105.4250 105.5901 105.7303 105.9236 106.0416 106.0469 106.1725 106.3425 106.4724 106.7440 106.9112 107.1133 107.2130 107.4663 107.5015 107.6499 107.7613 108.0454 108.2447 108.6005 108.6768 108.9050 109.0558 109.1936 109.5065 109.6177 109.8361 109.9265 109.9804 110.2629 110.5891 110.6855 110.8103 110.9824 111.3692 111.5385 111.6131 111.7072 111.8920 111.9983 112.1554 112.2628 112.6726 113.0027 113.0631 113.1122 113.2728 113.5253 113.7941 113.9197 114.1073 114.2247 114.4539 114.5389 114.6486 114.7230 114.9418 115.1821 115.3060 115.4335 115.5433 115.7189 115.8568 115.9802 116.2576 116.5043 116.7916 116.9943 117.1429 117.1760 117.2943 117.4597 117.6434 117.8688 117.9614 118.0239 118.1700 118.4482 118.5463 118.5915 118.8343 118.8758 119.1105 119.1186 119.3186 119.5272 119.6081 119.6675 120.0190 120.1385 120.1870 120.4755 120.5560 120.7878 121.1127 121.2915 122.0871 122.2095 122.3004 122.5599 122.7068 122.9718 123.5710 123.8074 124.0812 124.2049 124.5026 124.6266 124.6904 124.9421 125.0666 125.3752 125.5656 125.9556 126.3203 126.5359 126.7079 126.7882 126.9948 127.2585 127.5207 127.8520 128.0544 128.5308 128.7814 128.9978 129.2004 129.4547 129.5847 129.7832 129.8364 130.1126 130.4062 130.5193 130.7620 131.1182 131.5272 132.0078 132.2214 132.4508 132.5679 132.7382 133.0533 133.0944 133.3558 133.7625 134.0100 134.2473 134.3297 134.5810 134.8147 135.1769 135.2837 135.5474 135.8451 136.1544 136.3691 136.5657 136.6217 137.0017 137.0591 137.6268 138.0349 138.1827 138.2316 138.7162 139.1095 139.1733 139.5505 139.6289 139.7330 140.1656 140.2384 140.4903 140.8273 141.0075 141.0961 141.4660 141.5422 141.6687 141.8726 141.9219 141.9659 142.0544 142.1031 142.2113 142.3007 142.6333 142.8094 142.8588 143.1958 143.2665 143.4098 143.5183 143.6930 143.8081 144.0284 144.1568 144.4108 144.5180 144.7731 144.8731 144.9182 145.1296 145.3942 145.5524 145.9642 146.2494 146.3238 146.3770 146.4710 146.8130 146.9873 147.0810 147.3856 147.5523 147.6148 147.8768 148.2410 148.4455 148.5606 148.6473 148.9566 149.1640 149.2540 149.4448 149.6229 149.7969 149.9903 150.2388 150.3842 150.9360 151.2663 151.5371 151.8259 151.9802 152.0912 152.3518 152.5152 152.7778 152.9454 153.1357 153.2338 153.4275 153.6682 153.8381 154.4553 154.6473 154.7980 155.0424 155.1556 155.2064 155.6249 155.7878 156.0613 156.3279 156.4504 156.6111 156.8240 157.0755 157.2413 157.7290 157.9846 158.3940 158.7459 158.9968 159.5927 160.0004 160.7249 160.9179 161.5090 161.8923 162.5216 163.1329 163.4495 163.9079 164.3235 164.8153 165.0696 165.5604 166.6603 167.1186 167.5665 167.9805 168.3514 168.4383 168.5357 168.7179 170.3764 170.7690 171.4929 172.1045 173.0295 173.9712 174.4128 174.7804 176.1193 176.6060 176.7272 176.8322 177.5382 177.9863 178.4695 178.7092 180.1041 181.1249 181.7241 182.3803 183.5351 184.4633 185.0750 185.6143 185.6294 186.1198 186.5129 186.6729 187.0122 187.6906 188.6601 188.7166 189.1701 189.5736 189.8618 190.3362 191.2019 191.5006 191.7296 192.0586 193.2852 195.2471 196.2036 196.6934 197.2267 197.3241 200.4961 201.0764 201.2720 205.9420 207.3650 209.6337 214.0532 216.9135 257.3444 264.0055 275.7827 621.0672 624.4999 630.8110 632.0120 633.1712 635.4937 635.9479 636.5721 637.1405 640.2876 641.4564 642.3475 644.3024 645.5900 645.8696 646.5853 647.3487 657.6173 888.3957 890.9316 894.2872 895.4888 905.9193 1190.8549 1199.9030 1200.8814 1202.6277 1208.6221 1210.7734 -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 46 47 S O O O O O O N N N N N 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 0.863487 -0.450045 -0.470264 -0.489012 -0.400306 -0.287144 -0.290023 -0.216311 -0.167810 -0.136016 -0.395403 -0.395227 -0.105872 -0.137102 -0.151128 0.335881 0.025978 0.068607 -0.152983 -0.213990 -0.163977 -0.094952 0.239572 0.307203 0.407872 0.420767 -0.322809 -0.116256 -0.117390 0.090572 0.096279 0.104352 0.109262 0.094864 0.153082 0.160550 0.206237 0.157951 0.164276 0.199157 0.139992 0.127624 0.094265 0.139593 0.110866 0.114432 0.134076 0.207221 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 S O O O O O O N N N N N 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 15.1365 8.4500 8.4703 8.4890 8.4003 8.2871 8.2900 7.2163 7.1678 7.1360 7.3954 7.3952 6.1059 6.1371 6.1511 5.6641 5.9740 5.9314 6.1530 6.2140 6.1640 6.0950 5.7604 5.6928 5.5921 5.5792 6.3228 6.1163 6.1174 0.9094 0.9037 0.8956 0.8907 0.9051 0.8469 0.8395 0.7938 0.8420 0.8357 0.8008 0.8600 0.8724 0.9057 0.8604 0.8891 0.8856 0.8659 0.7928 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 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 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 0.8635 -0.4500 -0.4703 -0.4890 -0.4003 -0.2871 -0.2900 -0.2163 -0.1678 -0.1360 -0.3954 -0.3952 -0.1059 -0.1371 -0.1511 0.3359 0.0260 0.0686 -0.1530 -0.2140 -0.1640 -0.0950 0.2396 0.3072 0.4079 0.4208 -0.3228 -0.1163 -0.1174 0.0906 0.0963 0.1044 0.1093 0.0949 0.1531 0.1605 0.2062 0.1580 0.1643 0.1992 0.1400 0.1276 0.0943 0.1396 0.1109 0.1144 0.1341 0.2072 6.0238 2.0290 2.0271 1.9956 2.1064 2.1235 2.1320 3.0173 3.0639 3.1668 2.9459 2.9263 3.7269 3.9458 3.9165 3.7664 3.4642 3.8491 3.8508 3.9932 3.8781 3.8012 4.5489 4.2848 3.9584 3.9961 3.9283 3.8431 3.8597 1.0080 1.0276 1.0192 1.0148 1.0393 0.9953 1.0174 1.0489 0.9923 0.9880 1.0093 1.0196 0.9916 0.9917 0.9953 0.9867 0.9951 0.9941 1.0765 6.0238 2.0290 2.0271 1.9956 2.1064 2.1235 2.1320 3.0173 3.0639 3.1668 2.9459 2.9263 3.7269 3.9458 3.9165 3.7664 3.4642 3.8491 3.8508 3.9932 3.8781 3.8012 4.5489 4.2848 3.9584 3.9961 3.9283 3.8431 3.8597 1.0080 1.0276 1.0192 1.0148 1.0393 0.9953 1.0174 1.0489 0.9923 0.9880 1.0093 1.0196 0.9916 0.9917 0.9953 0.9867 0.9951 0.9941 1.0765 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.9167 1.8692 1.0604 0.9763 1.8605 2.0336 1.1844 0.8640 1.1972 0.8696 0.9188 0.9232 1.1437 0.8903 1.1431 1.1015 0.9326 1.4539 1.2718 0.1138 1.4859 1.3206 0.8983 0.8923 1.0149 1.0107 0.9772 1.0096 1.0084 1.0074 1.0105 0.8765 1.2892 1.3171 1.4263 1.4005 1.0000 1.3824 0.9875 1.3561 1.0081 0.9984 1.3769 1.3582 0.9940 0.9794 0.9736 0.9837 0.9769 0.9781 0.9830 0 2 0 3 0 7 0 8 1 15 4 22 5 24 5 27 6 25 6 28 7 17 7 36 8 22 8 47 9 22 9 23 9 39 10 23 10 24 10 47 11 23 11 25 12 13 12 14 12 15 12 29 13 14 13 30 13 31 14 32 14 33 15 16 16 17 16 18 17 19 18 20 18 34 19 21 19 35 20 21 20 37 21 38 24 26 25 26 26 40 27 41 27 42 27 43 28 44 28 45 28 46 -0.036907851 -1782.763788742035 11.96879 -7.30679 4.66201 -16.47941 13.87340 -2.60601 -3.79694 2.67572 -1.12122 5.45736 13.87150