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 3042.4925886284 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 5.944e-06 Time for diagonalization 0.407 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.262 sec Total time needed 0.674 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! ( 0.4s) GEPOL surface points 1814 GEPOL Volume 2746.5193 GEPOL Surface-area 1397.1258 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.7s -1782.73798032 3042.49258863 -4825.23056895 -8490.43619001 3665.20562106 -0.04165771 -3558.89089104 1776.15291073 2.00370749 110.000124628669 110.000124628669 220.000249257338 -148.049622605036 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 -2427.1263 -524.8611 -524.7902 -523.8141 -523.7852 -523.3932 -523.1224 -393.9464 -393.8814 -393.7085 -392.7968 -392.5940 -284.1398 -283.3327 -282.9757 -282.9049 -282.6121 -281.7703 -280.9928 -280.8875 -280.3934 -280.1950 -280.1342 -280.0738 -279.9604 -279.9129 -279.7922 -279.7822 -279.7521 -224.6366 -169.0058 -168.9598 -168.9050 -34.5774 -33.4067 -33.2316 -32.8097 -32.1034 -31.2423 -31.1281 -29.4624 -29.1568 -28.4925 -27.7749 -26.9926 -26.7876 -25.1105 -24.4625 -23.9360 -23.4477 -22.5923 -22.2024 -21.8612 -21.4535 -20.7169 -20.2368 -20.0790 -19.4916 -19.3823 -18.8408 -18.6328 -18.2742 -18.2352 -17.5162 -17.2649 -17.1205 -17.0682 -16.7861 -16.6934 -16.2923 -16.0551 -15.9455 -15.9397 -15.9009 -15.8025 -15.6383 -15.2783 -15.2091 -14.8796 -14.7050 -14.6818 -14.5685 -14.5039 -14.0464 -13.6184 -13.5561 -13.2188 -13.0863 -12.8795 -12.8628 -12.7749 -12.5474 -12.4902 -12.4703 -12.4140 -12.1804 -12.0649 -11.8004 -11.7100 -11.1532 -11.0064 -10.9231 -10.7598 -10.6882 -10.4386 -10.3094 -9.9886 -9.7351 -8.9448 -8.8017 0.0425 1.0655 1.4737 1.6240 2.7903 3.0251 3.1448 3.5807 3.7159 3.9304 4.0526 4.2342 4.3244 4.3482 4.4830 4.5691 4.6442 4.6940 4.8743 4.9083 5.0650 5.1439 5.2430 5.3573 5.5240 5.6619 5.7363 5.7767 5.8402 5.8956 5.9948 6.1932 6.2312 6.2685 6.4916 6.6026 6.7533 6.8809 6.9771 7.0983 7.1559 7.4346 7.4500 7.6828 7.7078 7.8574 7.9906 8.0696 8.1240 8.1615 8.2980 8.4176 8.4580 8.6192 8.6507 8.7748 8.8454 8.9759 9.0146 9.2576 9.3411 9.4594 9.5423 9.6701 9.8623 9.9158 9.9574 10.1905 10.2713 10.3353 10.4017 10.4930 10.5299 10.6363 10.7163 10.9414 10.9677 11.1947 11.2762 11.3555 11.4444 11.6369 11.8113 11.8267 12.0128 12.0752 12.1832 12.2448 12.3965 12.4583 12.5001 12.5599 12.7590 12.8664 13.0743 13.0952 13.2213 13.3018 13.3477 13.4246 13.5256 13.5353 13.6748 13.6874 13.8734 13.9756 14.0089 14.0581 14.1214 14.1308 14.2434 14.2709 14.4018 14.5310 14.5685 14.7535 14.8647 14.9993 15.0444 15.1220 15.2397 15.2948 15.3617 15.6018 15.6686 15.8249 15.9172 15.9744 16.0835 16.1243 16.2707 16.3732 16.4694 16.5459 16.6099 16.7560 16.8663 16.9816 17.1031 17.2602 17.6698 17.7300 17.7998 18.0229 18.0450 18.1675 18.2287 18.3851 18.5538 18.6993 18.9006 18.9630 19.0439 19.1165 19.1477 19.2866 19.3693 19.4646 19.5799 19.8332 19.9370 20.0044 20.0712 20.1066 20.3816 20.4819 20.6674 20.6968 20.7892 21.0103 21.1819 21.2940 21.4141 21.5815 21.6287 21.6872 21.8233 21.8769 22.0102 22.0836 22.1549 22.4544 22.5436 22.6460 22.7817 22.8543 23.1717 23.3902 23.5194 23.6160 23.8122 23.9468 24.0732 24.2501 24.4852 24.5614 24.6885 24.7643 25.0010 25.0839 25.2411 25.2956 25.4312 25.4947 25.6948 25.8528 25.9438 26.0297 26.2592 26.4214 26.4669 26.6185 26.6515 26.8358 27.0781 27.3076 27.3752 27.4037 27.4742 27.6011 27.6979 27.9281 27.9952 28.0517 28.0985 28.1950 28.3978 28.5621 28.6188 28.9598 29.0442 29.1142 29.3048 29.4116 29.5299 29.6516 29.7246 29.8623 30.0096 30.1179 30.3583 30.3815 30.6020 30.7354 30.9568 31.0407 31.3289 31.3898 31.4207 31.7255 31.9556 32.0866 32.1524 32.3172 32.5303 32.6613 32.8049 32.8388 32.9997 33.2086 33.3641 33.4047 33.5582 33.7557 34.0078 34.0813 34.2205 34.2749 34.5835 34.6132 34.7125 34.8175 35.0340 35.1843 35.3426 35.4828 35.6701 35.8064 35.8881 36.0716 36.1831 36.6395 36.6685 36.8144 37.1491 37.3238 37.5016 37.6449 37.7607 37.8916 38.0711 38.1706 38.2869 38.4417 38.5042 38.6255 38.7604 39.0727 39.2318 39.2773 39.5460 39.7159 39.9032 39.9483 40.0710 40.2587 40.3369 40.3833 40.4960 40.6761 40.7168 40.9653 41.0994 41.3664 41.4308 41.4955 41.5949 41.8105 41.9023 41.9931 42.0422 42.1406 42.2597 42.4462 42.4994 42.5831 42.6801 42.8733 43.0133 43.1225 43.1752 43.2579 43.3615 43.4036 43.6541 43.8728 44.0369 44.2607 44.3981 44.5044 44.6056 44.6943 44.8878 44.9730 45.1963 45.2926 45.3203 45.4683 45.6697 45.8705 45.9038 46.1522 46.3882 46.5252 46.5986 46.6630 46.7737 47.1089 47.3605 47.3933 47.6209 47.7024 47.8079 48.0265 48.1733 48.3731 48.4181 48.5217 48.7470 48.8999 49.0638 49.2232 49.4400 49.7422 49.8365 49.8969 50.2622 50.3871 50.6600 50.7701 51.1562 51.2000 51.4679 51.6479 51.9008 51.9518 52.0698 52.2637 52.8755 53.0611 53.1282 53.2360 53.4332 53.4723 53.6525 53.8092 54.1022 54.3732 54.7632 54.8606 55.1440 55.2203 55.7131 55.7856 56.0134 56.0983 56.6473 57.0251 57.0666 57.2278 57.2949 57.5236 57.6013 57.7745 58.0771 58.1709 58.3849 58.6089 58.7837 58.9434 59.2073 59.2887 59.6096 59.9456 60.0504 60.1131 60.2656 60.5532 60.9899 61.2983 61.3896 61.5241 61.6934 61.9381 62.2399 62.4124 62.6109 62.8470 63.5566 63.6906 63.8096 64.1124 64.2091 64.4398 64.6367 64.6870 64.9826 65.0107 65.3653 65.4461 65.7633 66.0961 66.4080 66.5472 66.6841 66.8810 67.2531 67.3753 67.5051 67.7943 67.9054 68.0519 68.4551 68.5869 68.6650 68.9370 69.1486 69.3806 69.4685 69.6955 69.8918 70.1684 70.3463 70.6483 70.8698 71.0868 71.3045 71.4241 71.6760 72.0522 72.3386 72.5184 72.5558 72.7201 72.9117 73.6085 73.7127 73.8470 74.2925 74.3788 74.9536 75.1587 75.5673 75.7371 75.9023 76.1800 76.2664 76.3159 76.4235 76.5049 76.6743 77.0232 77.2717 77.4956 77.5362 77.5613 77.7196 77.8761 77.9879 78.2172 78.3555 78.5894 78.7215 78.7935 78.8354 78.9936 79.0760 79.2629 79.4116 79.5770 79.8392 80.0064 80.2057 80.2447 80.3041 80.4525 80.5948 80.6982 80.8474 80.9638 81.0472 81.1386 81.2320 81.4375 81.6168 81.6972 81.8803 81.9202 82.3636 82.4068 82.5061 82.6838 82.9383 83.1644 83.3575 83.4539 83.5468 83.6439 83.7383 83.8362 83.9532 84.0516 84.1513 84.2859 84.4927 84.6142 84.7153 84.7421 84.9306 85.1242 85.1751 85.3261 85.4271 85.5370 85.6018 85.8250 85.8991 86.1429 86.2346 86.3484 86.5254 86.6446 86.7760 86.8304 87.0273 87.0704 87.1977 87.3147 87.4502 87.6512 87.7692 87.8616 87.8863 88.0135 88.1423 88.1763 88.3196 88.4491 88.5157 88.6824 88.7209 88.7690 88.9563 89.1681 89.5020 89.5715 89.7616 89.8281 89.9347 90.1538 90.3205 90.5042 90.6676 90.8902 91.0323 91.1058 91.4488 91.5911 91.8417 92.0692 92.2108 92.2498 92.3676 92.4183 92.5242 92.6635 92.7261 92.8266 92.9072 93.1106 93.2100 93.3650 93.4481 93.5151 93.9299 94.0270 94.1937 94.2857 94.4750 94.5856 94.6864 94.8475 94.9149 95.1284 95.1353 95.2965 95.3740 95.5642 95.6377 95.7464 95.9118 96.1985 96.3107 96.5004 96.7340 96.7861 97.0337 97.0955 97.3580 97.4574 97.5034 97.5358 97.6646 97.8000 97.9172 98.1030 98.2827 98.4804 98.7390 98.8530 99.2328 99.4532 99.6694 99.8017 99.9754 100.3294 100.4921 100.6508 100.9398 101.0111 101.0571 101.1126 101.2342 101.3119 101.5675 101.7993 101.9755 102.3046 102.4826 102.6535 102.8478 103.0434 103.1346 103.2545 103.5500 103.5837 103.9269 104.0415 104.1419 104.2807 104.4747 104.6401 104.7470 105.0451 105.2218 105.4173 105.4551 105.7048 105.8387 106.0691 106.3477 106.4685 106.5727 106.6206 106.8075 107.0086 107.0316 107.3176 107.4318 107.5935 107.6964 107.8272 107.9973 108.3360 108.3916 108.4958 108.6719 108.8988 109.2953 109.3499 109.4899 109.5594 110.0506 110.1598 110.2994 110.3970 110.9183 111.0411 111.1681 111.2638 111.3175 111.4592 111.6502 111.9057 111.9449 112.1118 112.2233 112.4819 112.5107 112.8167 113.1343 113.2839 113.5542 113.7899 114.0050 114.0168 114.0824 114.2328 114.3258 114.7238 114.7963 114.8344 114.9698 115.0954 115.1819 115.6118 115.8494 115.9226 116.0661 116.2415 116.2672 116.6858 116.7191 116.9713 117.0814 117.3202 117.4846 117.6204 117.7326 117.7462 118.0838 118.1260 118.1773 118.3128 118.5468 118.6964 118.7195 118.9522 119.2595 119.3857 119.5941 119.8970 120.0176 120.0314 120.2353 120.5788 120.8928 121.2134 121.4992 122.0167 122.1079 122.5287 122.8771 123.0885 123.1591 123.5089 123.5467 124.0394 124.3103 124.5024 124.6440 124.8978 125.1576 125.1920 125.5525 125.6958 125.8053 126.2815 126.4647 126.6353 126.8802 126.9367 127.2993 127.7312 128.5221 128.5678 128.6650 128.8340 128.8855 129.1177 129.4673 129.6420 129.6953 129.8697 130.2108 130.4185 130.5408 130.7281 130.7911 131.4516 131.8695 132.0698 132.4353 132.5068 132.7119 133.0564 133.1842 133.5305 133.5792 133.7614 133.9947 134.3155 134.6100 134.7656 135.2427 135.4073 135.6327 135.8201 135.8580 136.6642 136.8017 136.9072 137.0304 137.4013 137.7991 138.0873 138.5170 138.7344 138.9655 139.0912 139.1747 139.5020 139.6970 139.9219 139.9966 140.1838 140.4685 140.7273 140.8604 141.2491 141.3548 141.3904 141.4643 141.5501 141.9845 142.0444 142.0970 142.1717 142.2788 142.3745 142.5139 142.6456 142.8372 142.9417 143.1678 143.2687 143.4979 143.6426 143.8912 144.0862 144.1343 144.2947 144.5843 144.7448 144.9459 145.2704 145.4337 145.8560 145.9623 146.1559 146.1983 146.3098 146.4296 146.5354 146.6392 146.7400 147.1989 147.3999 147.4795 147.6745 148.0744 148.1088 148.2086 148.4095 148.6073 148.7067 148.8439 149.0207 149.0431 149.4363 149.9409 150.1705 150.4096 150.6362 150.8123 151.1723 151.4177 151.6852 152.0890 152.1977 152.3597 152.6929 152.8473 152.9030 153.0407 153.1309 153.3170 153.7786 154.1023 154.3221 154.8089 155.0100 155.0419 155.1094 155.2725 155.4954 155.9443 156.0962 156.2243 156.4722 156.7016 156.7845 157.0952 157.7474 157.7842 158.0732 158.3829 158.9366 159.4033 160.0743 160.7566 161.3426 161.4797 161.6945 162.4074 163.6259 163.7124 164.0348 164.2397 164.8014 165.3129 166.4586 166.5768 166.9548 167.5277 168.1881 168.2558 168.3436 168.4546 168.7853 169.8366 170.7279 170.8073 172.4818 172.8548 173.7442 174.6585 174.9446 176.3492 176.5336 176.7007 177.0280 177.6446 178.4400 178.9130 179.4027 179.8695 180.1286 181.6554 182.6420 183.9655 184.8257 184.9894 185.1668 185.4797 186.2559 186.7978 187.0811 187.3343 187.9896 188.4840 188.6087 188.8984 189.5218 189.9480 190.6740 190.9599 191.3949 191.4513 192.1616 193.1701 195.7945 196.0498 197.0647 198.0509 201.0607 201.0961 201.4311 202.5380 205.7136 207.0541 210.9982 214.8380 217.7174 259.0664 264.3405 275.7267 620.7189 625.5394 629.8227 630.1115 632.9591 634.4850 635.2742 635.8546 636.0279 640.3674 641.5417 641.7293 643.9112 644.9851 645.4531 646.3610 647.8202 657.4934 887.7985 892.0305 894.9584 896.3277 906.3927 1191.6723 1199.8549 1200.0344 1200.9388 1207.8724 1209.5829 -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 0.871869 -0.453598 -0.486204 -0.497982 -0.453082 -0.289717 -0.291179 -0.162475 -0.229184 -0.142380 -0.430760 -0.425118 -0.085462 -0.147257 -0.135670 0.326251 -0.052682 0.138026 -0.113949 -0.223003 -0.215638 -0.090778 0.369161 0.370356 0.421699 0.415148 -0.323601 -0.123766 -0.116620 0.104022 0.091237 0.104927 0.100717 0.099007 0.149952 0.130949 0.208236 0.159896 0.163293 0.189399 0.145157 0.138780 0.111013 0.112632 0.113268 0.131977 0.113596 0.209540 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 15.1281 8.4536 8.4862 8.4980 8.4531 8.2897 8.2912 7.1625 7.2292 7.1424 7.4308 7.4251 6.0855 6.1473 6.1357 5.6737 6.0527 5.8620 6.1139 6.2230 6.2156 6.0908 5.6308 5.6296 5.5783 5.5849 6.3236 6.1238 6.1166 0.8960 0.9088 0.8951 0.8993 0.9010 0.8500 0.8691 0.7918 0.8401 0.8367 0.8106 0.8548 0.8612 0.8890 0.8874 0.8867 0.8680 0.8864 0.7905 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 0.8719 -0.4536 -0.4862 -0.4980 -0.4531 -0.2897 -0.2912 -0.1625 -0.2292 -0.1424 -0.4308 -0.4251 -0.0855 -0.1473 -0.1357 0.3263 -0.0527 0.1380 -0.1139 -0.2230 -0.2156 -0.0908 0.3692 0.3704 0.4217 0.4151 -0.3236 -0.1238 -0.1166 0.1040 0.0912 0.1049 0.1007 0.0990 0.1500 0.1309 0.2082 0.1599 0.1633 0.1894 0.1452 0.1388 0.1110 0.1126 0.1133 0.1320 0.1136 0.2095 6.0386 2.0358 2.0112 1.9795 2.0689 2.1413 2.1310 3.1262 3.0634 3.1787 2.9743 2.9664 3.7634 3.9244 3.9060 3.8539 3.6861 3.9396 3.8893 3.9736 3.9649 3.9551 4.4177 4.2529 3.9896 4.0251 3.9287 3.8483 3.8496 1.0125 1.0326 1.0159 1.0196 1.0240 1.0027 1.0342 1.0796 0.9915 0.9874 1.0184 1.0163 0.9957 0.9957 0.9908 0.9959 0.9932 0.9955 1.0697 6.0386 2.0358 2.0112 1.9795 2.0689 2.1413 2.1310 3.1262 3.0634 3.1787 2.9743 2.9664 3.7634 3.9244 3.9060 3.8539 3.6861 3.9396 3.8893 3.9736 3.9649 3.9551 4.4177 4.2529 3.9896 4.0251 3.9287 3.8483 3.8496 1.0125 1.0326 1.0159 1.0196 1.0240 1.0027 1.0342 1.0796 0.9915 0.9874 1.0184 1.0163 0.9957 0.9957 0.9908 0.9959 0.9932 0.9955 1.0697 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 1.8964 1.8475 1.0937 0.9971 1.8070 0.1282 1.9893 1.2024 0.8721 1.1986 0.8693 1.1014 0.8749 1.1351 0.8788 1.1455 1.1170 0.9329 1.4343 1.2977 0.1190 1.5071 1.3343 0.9133 0.8706 1.0145 1.0195 0.9680 1.0045 1.0048 1.0068 1.0088 0.9643 1.3078 1.3424 1.3623 1.4586 0.9720 1.4680 0.9588 1.4012 0.9890 0.9719 1.3961 1.3746 0.9764 0.9821 0.9787 0.9784 0.9782 0.9812 0.9784 0 2 0 3 0 7 0 8 1 15 1 36 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 -0.024428019 -1782.762408336019 -2.38142 4.63509 2.25367 -12.04582 10.26403 -1.78180 -9.31759 6.89044 -2.42714 3.76097 9.55962