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 48 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 C H 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 3 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 5 404.27279999999973 AuxInfo=1/0/N:21,22,28,29,20,19,18,17,27,15,14,25,26,16,24,23,12,13,11,8,10,9,4,5,2,3,6,7,1/E:(1,2)(3,4)(12,13)(17,18)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1,25.1,26.1/rA:49SO1O1O1O1OONNNNN2N2C3C3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;s1;;;;s8;s14;s4s9s15;s14;s15;s17;s18s19;s9;s9;s5s10s11;s11s12s13;s6s12;s7s13;s25s26;s6;s7;s8;s17;s18;s19;s20;s10;s21;s21;s21;s22;s22;s22;s27;s28;s28;s28;s29;s29;s29;s11;/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 1643 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 222 Dim 1190 ENuc 3195.5065080917 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 5.743e-06 Time for diagonalization 0.414 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.305 sec Total time needed 0.722 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 404.27279999999973 AuxInfo=1/0/N:21,22,28,29,20,19,18,17,27,15,14,25,26,16,24,23,12,13,11,8,10,9,4,5,2,3,6,7,1/E:(1,2)(3,4)(12,13)(17,18)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1,25.1,26.1/rA:49SO1O1O1O1OONNNNN2N2C3C3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;s1;;;;s8;s14;s4s9s15;s14;s15;s17;s18s19;s9;s9;s5s10s11;s11s12s13;s6s12;s7s13;s25s26;s6;s7;s8;s17;s18;s19;s20;s10;s21;s21;s21;s22;s22;s22;s27;s28;s28;s28;s29;s29;s29;s11;/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" 404.27279999999973 AuxInfo=1/0/N:21,22,28,29,20,19,18,17,27,15,14,25,26,16,24,23,12,13,11,8,10,9,4,5,2,3,6,7,1/E:(1,2)(3,4)(12,13)(17,18)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1,25.1,26.1/rA:49SO1O1O1O1OONNNNN2N2C3C3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;s1;;;;s8;s14;s4s9s15;s14;s15;s17;s18s19;s9;s9;s5s10s11;s11s12s13;s6s12;s7s13;s25s26;s6;s7;s8;s17;s18;s19;s20;s10;s21;s21;s21;s22;s22;s22;s27;s28;s28;s28;s29;s29;s29;s11;/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! ( 0.5s) GEPOL surface points 1891 GEPOL Volume 2813.0208 GEPOL Surface-area 1359.9720 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.9s -1800.02334218 3195.50650809 -4995.52985027 -8820.34735317 3824.81750290 -0.04333326 -3593.41161475 1793.38827257 2.00369974 111.000341286055 111.000341286055 222.000682572109 -149.351535283219 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 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2427.0646 -524.8465 -524.7935 -523.7989 -523.7531 -523.0832 -522.6859 -393.9573 -393.8365 -393.7228 -393.5957 -392.7859 -392.5960 -284.1153 -283.3289 -282.9677 -282.9021 -282.7526 -281.3665 -280.9665 -280.8972 -280.3377 -280.3171 -280.2379 -280.0434 -279.9242 -279.8787 -279.8276 -279.7474 -224.5754 -168.9446 -168.8983 -168.8433 -34.5255 -33.3980 -33.2289 -32.7893 -31.8856 -31.2482 -31.1199 -29.3021 -29.1221 -28.9507 -28.4625 -27.7697 -26.7645 -25.1035 -24.3226 -23.8465 -23.4385 -22.7516 -22.5473 -22.3465 -22.1221 -21.5613 -20.5941 -20.3191 -20.0400 -19.4037 -18.8648 -18.6200 -18.4141 -18.2342 -17.4677 -17.3602 -17.0445 -16.9918 -16.7757 -16.6910 -16.2861 -16.1932 -15.9666 -15.9381 -15.8931 -15.8070 -15.6520 -15.5126 -15.2159 -15.1354 -14.6844 -14.6594 -14.6214 -14.0456 -14.0419 -13.8696 -13.6670 -13.5463 -13.2719 -13.1440 -12.9305 -12.8988 -12.7930 -12.7182 -12.6371 -12.5205 -12.4741 -12.3153 -12.2863 -11.8621 -11.8341 -11.6240 -10.9248 -10.7834 -10.7538 -10.4404 -10.3092 -10.2276 -9.4765 -9.3835 -8.9828 -8.9250 0.8047 1.1313 1.4260 1.6281 2.7033 2.9711 3.2248 3.5149 3.6656 3.8980 4.0312 4.1388 4.3120 4.4605 4.5442 4.6495 4.6890 4.8233 4.8677 4.9968 5.0543 5.1976 5.2359 5.3609 5.4248 5.5316 5.5670 5.6296 5.7838 5.8734 5.9470 6.0533 6.1537 6.2577 6.3755 6.5660 6.6336 6.7680 6.8735 7.0071 7.3239 7.4473 7.4949 7.5695 7.8190 7.8396 7.8625 8.0777 8.1379 8.2761 8.3293 8.4577 8.5232 8.5491 8.6816 8.8038 8.9270 9.0177 9.1847 9.3448 9.3846 9.4553 9.6353 9.7655 9.8462 10.0652 10.1618 10.2967 10.3831 10.4284 10.5243 10.5644 10.7363 10.7705 10.8429 11.0575 11.1655 11.3604 11.4164 11.4765 11.5666 11.6716 11.8293 11.9392 11.9844 12.0011 12.2776 12.3004 12.4701 12.5309 12.6411 12.6625 12.7042 12.9017 12.9819 13.1192 13.1720 13.2190 13.3468 13.4681 13.5139 13.5778 13.6822 13.7341 13.8588 13.9226 14.0641 14.1448 14.2089 14.3613 14.3940 14.4812 14.6076 14.6579 14.8299 14.9494 14.9585 15.0003 15.1502 15.1935 15.2262 15.2738 15.5253 15.6124 15.7738 15.8166 15.9864 16.0409 16.0805 16.2412 16.3998 16.4372 16.5206 16.5721 16.7320 16.8038 16.9146 17.0110 17.1009 17.2084 17.2784 17.6437 17.7659 17.8733 18.1288 18.1847 18.2649 18.3242 18.5310 18.7608 18.8187 18.9849 19.0075 19.1021 19.3640 19.4142 19.4795 19.6457 19.7598 19.8851 19.9299 20.0608 20.1641 20.2207 20.4123 20.5738 20.6670 20.8308 20.9378 20.9647 21.1583 21.1958 21.3646 21.5029 21.6046 21.7145 21.8064 21.8920 22.0186 22.1997 22.3697 22.4673 22.5974 22.7584 22.8302 23.2029 23.4303 23.4665 23.5656 23.6849 23.7358 23.8152 24.0391 24.2218 24.3381 24.4136 24.7245 24.8365 24.9960 25.0512 25.1834 25.2775 25.3459 25.4795 25.6086 25.7851 25.9608 26.0883 26.2903 26.4290 26.5099 26.5988 26.7628 26.9381 27.0327 27.1123 27.3224 27.5780 27.6154 27.6924 27.8729 28.0419 28.0447 28.1218 28.2805 28.3972 28.5803 28.6282 28.8365 28.9534 29.2478 29.3865 29.4329 29.4859 29.6447 29.7791 29.9374 30.0366 30.2275 30.3874 30.4720 30.5484 30.6935 30.8948 30.9988 31.1782 31.3723 31.5367 31.6258 31.7364 31.8710 32.0763 32.1169 32.2914 32.4066 32.5839 32.6819 32.9089 33.0958 33.3142 33.4246 33.5011 33.7683 33.8071 33.9545 34.0919 34.1523 34.2517 34.5414 34.5652 34.7298 35.0403 35.1527 35.4131 35.4984 35.5837 35.6274 35.8390 35.9319 35.9703 36.3209 36.6845 36.8045 36.9275 37.1445 37.2995 37.3960 37.5658 37.8185 37.9442 38.1025 38.2111 38.3302 38.3935 38.4604 38.5579 38.7152 38.7833 38.9299 39.2957 39.4553 39.7032 39.7955 40.0280 40.2200 40.3449 40.3777 40.4865 40.6309 40.8462 40.9689 41.1353 41.2228 41.2823 41.3560 41.4470 41.5721 41.7211 41.7988 41.9315 41.9697 42.1540 42.3089 42.3623 42.5725 42.6060 42.6747 42.7682 42.8428 43.1062 43.1706 43.3734 43.4849 43.5492 43.7019 43.8117 43.9746 44.2775 44.3466 44.3957 44.4608 44.7005 44.8631 44.9908 45.1307 45.2299 45.3696 45.6051 45.6506 45.8697 45.9883 46.0561 46.2433 46.4580 46.5641 46.6909 46.7676 46.9786 47.3724 47.5136 47.6192 47.6909 47.8442 47.8884 48.0541 48.2066 48.4134 48.6282 48.7528 48.9178 49.1653 49.2441 49.4202 49.6259 49.8296 49.9771 50.0645 50.2343 50.3068 50.4364 50.6626 50.9247 51.2724 51.3718 51.6518 51.9068 52.1291 52.4004 52.7488 52.8468 52.9776 53.1071 53.1991 53.2648 53.4324 53.5309 53.6777 53.8039 54.1394 54.5628 54.6132 54.9128 55.1676 55.2190 55.3121 55.8727 56.0578 56.2436 56.6363 56.7519 57.0904 57.1750 57.3176 57.4512 57.4943 57.6432 57.9138 58.2644 58.5818 58.7714 58.8822 58.9819 59.2638 59.3901 59.9080 60.0078 60.3964 60.5123 60.7760 60.9718 61.1237 61.2675 61.5137 61.6234 61.7869 62.1103 62.2993 62.5330 62.8466 63.2093 63.4380 63.6205 63.6582 63.7876 63.9764 64.2540 64.4396 64.5509 64.9527 65.2355 65.4791 65.7511 65.9072 66.2955 66.3276 66.6303 66.8359 66.9954 67.1909 67.4080 67.4818 67.6417 67.8106 67.9983 68.2293 68.3447 68.5574 68.6246 68.9172 69.3179 69.3915 69.5323 69.6780 69.8077 70.0815 70.2348 70.3365 70.7476 70.9899 71.1685 71.3463 71.9785 72.2315 72.3654 72.4155 72.6444 73.0838 73.3360 73.6389 73.7738 73.8026 73.9405 74.2594 74.3140 74.6354 74.8900 75.5387 75.7019 76.1142 76.2677 76.4241 76.5589 76.7113 76.8944 77.0610 77.1995 77.3445 77.4628 77.8475 77.9137 78.2063 78.2806 78.5281 78.6533 78.7273 78.7979 78.9014 79.0860 79.1464 79.2129 79.3738 79.5974 79.6667 79.8447 79.9924 80.1360 80.1732 80.2639 80.4739 80.7258 80.8425 81.0362 81.1585 81.2154 81.3909 81.6047 81.6652 81.6888 81.8684 82.0353 82.1693 82.2349 82.4396 82.6197 82.7548 82.9609 83.1233 83.1594 83.3604 83.4765 83.4945 83.6538 83.7284 83.8336 83.9331 84.0950 84.2324 84.2863 84.5414 84.6208 84.6717 84.8520 85.0506 85.1029 85.2972 85.4637 85.5740 85.7405 85.8390 86.0268 86.1557 86.2036 86.4411 86.7031 86.7306 86.8192 86.9249 86.9773 87.0223 87.2952 87.3662 87.4274 87.4931 87.6919 87.7139 88.0412 88.0800 88.1244 88.3483 88.4169 88.5465 88.6515 88.8029 89.0008 89.3019 89.3386 89.5590 89.7166 89.8322 89.8688 90.0099 90.0708 90.4185 90.6164 90.6843 90.9178 91.1518 91.3403 91.4093 91.7257 91.8429 91.9240 92.1187 92.2560 92.4061 92.4704 92.5590 92.6590 92.7017 92.8058 92.8598 93.0327 93.2516 93.3494 93.4538 93.6696 93.7919 93.8632 94.1243 94.2811 94.3857 94.4639 94.4918 94.8452 94.9493 95.1237 95.2389 95.4600 95.5228 95.7118 95.7162 95.9550 96.1013 96.2053 96.4184 96.5114 96.6827 96.8708 97.2582 97.4335 97.5045 97.5642 97.6047 97.6620 97.7165 97.7729 97.9012 98.1825 98.3192 98.4451 98.5535 98.6645 98.9145 98.9757 99.1717 99.3525 99.5895 99.7249 99.7763 99.8807 100.1837 100.3808 100.5327 100.8720 101.2393 101.2835 101.4124 101.6206 101.7750 101.9616 102.0340 102.0919 102.5462 102.7226 102.8590 102.9910 103.2500 103.3719 103.4809 103.8989 103.9935 104.3078 104.4091 104.4242 104.6038 104.8667 105.0188 105.3041 105.3992 105.7156 105.7466 105.9158 106.1439 106.1627 106.4369 106.5449 106.5891 106.7192 106.8053 107.0376 107.1216 107.3227 107.6219 107.8036 107.9399 108.0700 108.1028 108.2800 108.5208 108.7522 108.8494 109.1094 109.3214 109.5241 109.7014 109.9148 110.1546 110.3812 110.4845 110.6092 110.7786 110.8885 111.1915 111.3815 111.5298 111.6984 111.7835 111.9662 112.2356 112.2655 112.4827 112.8231 112.9155 113.0499 113.2643 113.5612 113.7657 113.8660 114.0674 114.1457 114.2049 114.3545 114.5869 114.6397 114.7807 115.0207 115.0292 115.1060 115.4627 115.6097 115.6740 115.9486 116.0336 116.1447 116.5564 116.7740 116.9758 117.0703 117.3697 117.3954 117.4408 117.5558 117.7756 118.0327 118.1061 118.1585 118.2917 118.4141 118.5184 118.7310 119.0087 119.1778 119.1982 119.4757 119.5478 119.7184 120.0607 120.1261 120.3591 120.6985 120.9448 121.0096 121.3401 121.5918 121.9765 122.5920 122.7236 122.9962 123.1231 123.5518 123.8107 124.0662 124.4223 124.5809 124.6826 124.8735 125.0851 125.4556 125.5639 125.8182 126.1082 126.3721 126.4434 126.5707 126.8028 127.0810 127.5471 127.6537 127.6734 128.2235 128.3224 128.6569 128.7192 129.0648 129.3086 129.6335 129.9124 130.0405 130.3222 130.5226 130.6991 130.7861 130.9224 130.9917 131.4272 131.6733 132.3336 132.4138 132.6373 132.7622 133.0701 133.4258 133.4555 133.6594 133.7236 134.3956 134.7419 134.9199 135.5070 135.5588 135.5718 135.7642 135.9856 136.6576 136.7203 137.0953 137.4788 137.9591 138.2982 138.6059 138.6596 138.7661 139.2808 139.3659 139.4739 139.5644 139.7639 139.9833 140.0407 140.1995 140.4549 140.4716 140.8027 141.2538 141.2874 141.4631 141.5119 141.7432 141.8057 142.0187 142.0829 142.1768 142.2098 142.3089 142.3419 142.4796 142.7106 142.9431 143.0769 143.1610 143.2596 143.4010 143.5709 143.8024 143.8309 144.1720 144.2307 144.3960 144.4996 144.7068 144.9147 145.0724 145.4498 145.6803 145.9273 145.9799 146.1825 146.3784 146.4999 146.6941 146.9397 147.1262 147.2982 147.5206 147.5470 147.6862 147.9456 148.1090 148.2257 148.3738 148.6531 148.7145 148.8115 148.9053 149.0500 149.1541 149.7018 149.9669 150.0826 150.1595 150.3052 150.5938 150.7549 150.9094 151.1681 151.5572 151.7819 152.3712 152.4707 152.7331 152.8240 153.0987 153.1782 153.3217 153.3858 153.5293 153.8163 153.9383 154.3919 154.7674 154.9757 155.0182 155.0416 155.1241 155.4457 155.9788 156.0279 156.1231 156.1632 156.4104 156.5124 156.9390 157.1680 157.3840 157.7013 158.1110 158.3223 158.9577 159.2931 159.9281 160.1886 160.6166 161.0772 161.3810 161.6493 162.4256 162.5560 163.3855 163.6358 163.9185 164.0568 164.8131 165.2157 165.5271 165.8586 166.5454 167.4768 168.1435 168.2455 168.2785 168.3850 168.4786 169.7067 170.4712 170.8808 170.9387 172.4566 172.8443 173.8538 174.3002 175.1706 175.6844 176.3489 176.3815 176.7062 177.3379 178.1560 178.4693 179.1888 180.1156 181.9407 182.4007 183.2038 183.5222 184.2257 184.8166 184.9848 185.3425 185.6039 186.3845 187.0815 187.4067 187.7463 188.5153 188.8461 188.9246 189.4383 189.9572 190.2615 190.9640 191.1277 191.4342 192.1197 193.3550 195.7709 196.0003 196.6696 197.4726 198.1876 201.0739 201.1706 201.6226 205.7011 207.0404 210.8288 213.0501 217.9899 259.8643 263.1976 276.1553 618.0148 625.0044 630.1336 632.0866 634.4560 635.2766 635.4151 636.5220 641.6464 643.9645 644.3241 645.4392 646.3676 647.5809 648.2992 648.4220 657.1392 887.9674 891.8570 895.0014 895.8878 901.9307 906.6247 1190.6723 1198.8124 1200.1497 1201.4949 1207.8717 1209.5808 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 48 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 C H H H H H H H H H H H H H H H H H H H H 0.889653 -0.507206 -0.474811 -0.532583 -0.445284 -0.291381 -0.288871 -0.203377 -0.103615 -0.203896 -0.136742 -0.428552 -0.432819 0.121064 -0.026627 0.316703 -0.180538 -0.156555 -0.126282 -0.162244 -0.170105 -0.209576 0.329467 0.377116 0.410254 0.416924 -0.318852 -0.116905 -0.128317 0.194972 0.137063 0.154664 0.159920 0.160675 0.212341 0.107755 0.111489 0.111900 0.126741 0.115056 0.131780 0.145505 0.113364 0.113234 0.131620 0.114849 0.113119 0.137921 0.189985 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 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 C H H H H H H H H H H H H H H H H H H H H 15.1103 8.5072 8.4748 8.5326 8.4453 8.2914 8.2889 7.2034 7.1036 7.2039 7.1367 7.4286 7.4328 5.8789 6.0266 5.6833 6.1805 6.1566 6.1263 6.1622 6.1701 6.2096 5.6705 5.6229 5.5897 5.5831 6.3189 6.1169 6.1283 0.8050 0.8629 0.8453 0.8401 0.8393 0.7877 0.8922 0.8885 0.8881 0.8733 0.8849 0.8682 0.8545 0.8866 0.8868 0.8684 0.8852 0.8869 0.8621 0.8100 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 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 0.8897 -0.5072 -0.4748 -0.5326 -0.4453 -0.2914 -0.2889 -0.2034 -0.1036 -0.2039 -0.1367 -0.4286 -0.4328 0.1211 -0.0266 0.3167 -0.1805 -0.1566 -0.1263 -0.1622 -0.1701 -0.2096 0.3295 0.3771 0.4103 0.4169 -0.3189 -0.1169 -0.1283 0.1950 0.1371 0.1547 0.1599 0.1607 0.2123 0.1078 0.1115 0.1119 0.1267 0.1151 0.1318 0.1455 0.1134 0.1132 0.1316 0.1148 0.1131 0.1379 0.1900 6.0307 1.9920 2.0078 1.9565 2.0637 2.1307 2.1408 3.0702 3.1263 3.0774 3.1709 2.9672 2.9728 3.7889 3.6324 4.0839 4.0856 3.8959 3.9357 3.9268 3.8941 3.8880 4.4252 4.2323 4.0292 3.9970 3.9264 3.8503 3.8427 1.0487 1.0243 0.9960 0.9893 0.9899 1.0617 1.0127 0.9894 0.9938 0.9972 0.9929 0.9906 1.0162 0.9957 0.9954 0.9935 0.9919 0.9949 0.9963 1.0190 6.0307 1.9920 2.0078 1.9565 2.0637 2.1307 2.1408 3.0702 3.1263 3.0774 3.1709 2.9672 2.9728 3.7889 3.6324 4.0839 4.0856 3.8959 3.9357 3.9268 3.8941 3.8880 4.4252 4.2323 4.0292 3.9970 3.9264 3.8503 3.8427 1.0487 1.0243 0.9960 0.9893 0.9899 1.0617 1.0127 0.9894 0.9938 0.9972 0.9929 0.9906 1.0162 0.9957 0.9954 0.9935 0.9919 0.9949 0.9963 1.0190 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.8838 1.8851 1.1038 0.9854 1.7907 1.9698 1.1981 0.8699 1.2045 0.8712 0.9145 0.9267 1.3561 0.9134 0.8888 1.1619 0.8760 1.1433 1.1125 0.9335 1.5040 1.3383 1.4326 1.3015 0.1118 1.3139 1.4384 0.9030 1.3446 1.4517 0.9714 1.4447 0.9806 1.4144 0.9778 0.9823 0.9814 0.9806 0.9788 0.9784 0.9825 0.9851 1.3749 1.3962 0.9761 0.9783 0.9783 0.9815 0.9782 0.9784 0.9827 0 1 0 2 0 7 0 9 3 15 4 22 5 24 5 27 6 25 6 28 7 13 7 29 8 15 8 20 8 21 9 22 9 34 10 22 10 23 10 48 11 23 11 24 12 23 12 25 12 34 13 14 13 16 14 15 14 17 16 18 16 30 17 19 17 31 18 19 18 32 19 33 20 35 20 36 20 37 21 38 21 39 21 40 24 26 25 26 26 41 27 42 27 43 27 44 28 45 28 46 28 47 -0.028508814 -1800.051850992855 -4.54240 2.27180 -2.27060 -3.26350 2.38790 -0.87560 -18.43615 15.39307 -3.04309 3.89650 9.90411