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 S O 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 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 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 394.25479999999976 AuxInfo=1/0/N:24,27,28,20,19,17,16,21,18,15,14,23,22,25,26,10,12,11,13,9,6,3,4,5,7,8,2,1/E:(2,3)(14,15)(17,18)(22,23)(25,26)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,21.1,22.1,23.1/rA:47SOO1O1OO1OONNN2N2N2C3C3C3C3CC3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;s1;;;;;s1;s2s14;s14;s15;s2;s16;s17s19;s5s18;s6s9s10;s10s11s12;s5;s7s12s13;s8s11s13;s7;s8;s16;s17;s9;s18;s18;s19;s20;s21;s21;s10;s24;s24;s24;s27;s27;s27;s28;s28;s28;/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 1583 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 216 Dim 1145 ENuc 3022.8519644398 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 5.963e-06 Time for diagonalization 0.432 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.267 sec Total time needed 0.704 sec 16 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 394.25479999999976 AuxInfo=1/0/N:24,27,28,20,19,17,16,21,18,15,14,23,22,25,26,10,12,11,13,9,6,3,4,5,7,8,2,1/E:(2,3)(14,15)(17,18)(22,23)(25,26)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,21.1,22.1,23.1/rA:47SOO1O1OO1OONNN2N2N2C3C3C3C3CC3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;s1;;;;;s1;s2s14;s14;s15;s2;s16;s17s19;s5s18;s6s9s10;s10s11s12;s5;s7s12s13;s8s11s13;s7;s8;s16;s17;s9;s18;s18;s19;s20;s21;s21;s10;s24;s24;s24;s27;s27;s27;s28;s28;s28;/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" 394.25479999999976 AuxInfo=1/0/N:24,27,28,20,19,17,16,21,18,15,14,23,22,25,26,10,12,11,13,9,6,3,4,5,7,8,2,1/E:(2,3)(14,15)(17,18)(22,23)(25,26)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,21.1,22.1,23.1/rA:47SOO1O1OO1OONNN2N2N2C3C3C3C3CC3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;s1;;;;;s1;s2s14;s14;s15;s2;s16;s17s19;s5s18;s6s9s10;s10s11s12;s5;s7s12s13;s8s11s13;s7;s8;s16;s17;s9;s18;s18;s19;s20;s21;s21;s10;s24;s24;s24;s27;s27;s27;s28;s28;s28;/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! ( 0.6s) GEPOL surface points 2084 GEPOL Volume 2702.9719 GEPOL Surface-area 1366.0411 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 1.0s -1781.75117294 3022.85196444 -4804.60313738 -8453.91813010 3649.31499272 -0.05141717 -3557.06061760 1775.30944465 2.00362851 107.999857385626 107.999857385626 215.999714771251 -146.592847265948 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2426.5205 -525.0367 -525.0248 -524.4823 -523.5985 -523.5763 -523.5604 -523.1379 -394.0718 -393.8311 -392.8465 -392.7363 -392.6607 -284.1733 -283.8004 -283.7762 -283.5963 -282.0779 -281.1154 -280.9861 -280.9791 -280.8170 -280.7040 -280.5422 -280.2726 -280.1339 -279.9140 -279.7643 -224.1237 -168.4988 -168.4044 -168.3993 -34.0935 -33.9709 -33.5865 -32.8433 -32.7994 -31.5423 -31.5137 -30.8958 -29.6711 -28.7916 -28.0583 -27.6955 -27.1159 -24.7423 -24.3226 -23.6243 -23.4144 -23.3495 -22.6196 -22.0046 -21.6496 -20.6116 -20.3560 -20.3232 -19.4559 -19.3042 -19.0792 -18.9117 -18.1722 -17.7026 -17.3166 -17.1681 -17.1173 -16.8444 -16.6534 -16.4183 -16.2986 -16.0974 -16.0644 -15.8963 -15.6097 -15.4817 -15.2881 -15.2555 -14.9398 -14.8448 -14.8036 -14.6062 -14.5596 -14.0142 -13.7969 -13.6241 -13.2930 -13.2085 -13.0661 -12.8735 -12.7711 -12.6442 -12.6317 -12.5739 -12.1997 -12.1136 -11.9158 -11.6103 -11.4800 -11.2110 -10.9934 -10.9305 -10.9012 -10.7350 -10.5672 -10.3405 -10.1290 -9.9849 -9.7590 -8.6962 0.6929 1.0047 1.5020 1.6571 3.0072 3.1019 3.4042 3.6588 3.8294 3.9959 4.1769 4.2067 4.2859 4.4494 4.5408 4.6651 4.7324 4.8785 5.0072 5.1040 5.1631 5.2640 5.4132 5.4330 5.5562 5.6299 5.7595 5.8613 5.9029 5.9391 6.0282 6.1598 6.2940 6.3425 6.3944 6.6602 6.8327 6.9340 7.0752 7.2688 7.3945 7.5091 7.6716 7.8605 7.9231 8.1147 8.1204 8.2136 8.2464 8.3772 8.5167 8.5395 8.5775 8.7560 8.8816 9.0645 9.1584 9.2702 9.5072 9.5677 9.6646 9.7517 9.8501 9.9299 9.9711 10.2245 10.2854 10.3422 10.5129 10.6862 10.7598 10.9102 10.9325 11.1265 11.2543 11.3142 11.4232 11.5714 11.8013 11.8449 11.9231 12.0448 12.0761 12.2908 12.4061 12.4477 12.6077 12.7614 12.8019 12.8306 12.9264 13.0681 13.1957 13.2395 13.3334 13.3918 13.5323 13.5966 13.6268 13.7145 13.8438 13.9387 14.0360 14.0740 14.2119 14.2674 14.3772 14.4480 14.4898 14.5712 14.6273 14.8447 14.8783 14.9171 14.9915 15.1217 15.1940 15.3021 15.4267 15.4663 15.6098 15.7306 15.8066 15.9625 15.9972 16.1608 16.4209 16.4513 16.4863 16.6357 16.6918 16.8400 16.9443 17.0659 17.1817 17.3208 17.4560 17.6025 18.0310 18.0690 18.2919 18.3896 18.4609 18.5488 18.6832 18.8365 18.9785 19.0516 19.1624 19.2116 19.3394 19.4599 19.6692 19.7519 19.9295 20.0366 20.1708 20.3925 20.4766 20.5666 20.6574 20.8311 20.9849 21.0162 21.1636 21.3605 21.4778 21.6035 21.6765 21.8152 21.9532 22.0926 22.1811 22.3937 22.4649 22.5965 22.6618 22.8093 22.9335 23.0580 23.3046 23.4623 23.7363 23.7989 23.8966 23.9729 24.1097 24.3835 24.6925 24.7426 24.7584 25.0454 25.2397 25.3455 25.4354 25.5969 25.7257 25.8090 25.9627 26.1603 26.2446 26.3666 26.5952 26.7003 26.9096 26.9217 27.1333 27.2269 27.4193 27.4468 27.7735 27.7998 27.9213 27.9558 28.0850 28.2182 28.3607 28.4291 28.5548 28.6565 28.7735 29.0315 29.1954 29.4214 29.5565 29.6518 29.8706 30.0066 30.1139 30.3353 30.3581 30.5322 30.7508 30.9297 31.0127 31.2772 31.3180 31.3709 31.6543 31.8126 31.8814 31.9822 32.1277 32.1808 32.5515 32.6271 32.8503 32.9749 33.0120 33.2349 33.3028 33.5346 33.6780 33.8540 34.0625 34.4210 34.4639 34.7130 34.7356 34.8929 35.1090 35.2262 35.3355 35.4954 35.6166 35.7618 35.7878 36.0286 36.1499 36.3454 36.5226 36.7251 36.8911 37.0404 37.2804 37.5089 37.7230 37.9804 38.0518 38.0834 38.4033 38.6142 38.6789 38.8142 38.8571 39.0262 39.1315 39.2741 39.3556 39.5044 39.6546 39.7109 39.9052 40.1499 40.2409 40.4215 40.5752 40.6720 40.8125 40.9039 41.1088 41.1400 41.5912 41.6218 41.7020 41.7700 41.8693 42.0260 42.1158 42.2320 42.2519 42.3423 42.4630 42.6072 42.8198 42.8964 43.0930 43.1630 43.3579 43.5475 43.5879 43.6892 43.7474 43.9488 44.0827 44.1191 44.3672 44.5271 44.7296 44.9467 45.0352 45.1820 45.4005 45.4884 45.6165 45.8267 45.9012 46.1650 46.1913 46.3981 46.6614 46.7597 47.0278 47.1264 47.2585 47.4503 47.6829 47.7516 48.0177 48.1484 48.3105 48.4638 48.6205 48.7452 48.8822 49.1537 49.2165 49.3753 49.7683 49.8814 50.0712 50.3342 50.3962 50.5611 50.6788 51.1579 51.3807 51.7673 51.9782 52.2746 52.3764 52.5514 52.8856 53.1786 53.4505 53.6070 54.0311 54.1002 54.2558 54.4149 54.7937 54.8698 55.0149 55.1602 55.3902 55.5275 56.0189 56.2816 56.4550 56.6282 56.7139 56.8718 57.1464 57.3469 57.4056 57.4779 57.6852 57.9582 58.2386 58.2602 58.6595 58.8396 59.0888 59.1419 59.3580 59.7862 59.9406 60.1974 60.2550 60.3316 60.6092 60.7505 61.0001 61.3554 61.4504 61.7310 61.9287 62.2785 62.6996 62.8287 62.8570 63.2322 63.2888 63.5136 63.9121 64.1637 64.4001 64.6124 64.9020 64.9494 65.0773 65.1755 65.3801 65.6342 65.8334 66.0875 66.4037 66.4603 66.5322 66.8536 67.0344 67.0867 67.3745 67.6061 67.6674 68.0897 68.2133 68.6656 68.8994 69.0466 69.2754 69.2925 69.5945 70.0076 70.1901 70.4489 70.6239 70.9056 71.0955 71.2937 71.6800 72.0033 72.2485 72.2619 72.6365 72.9588 73.2136 73.4285 73.7348 74.2128 74.5338 74.6245 74.9444 75.5076 75.7252 75.8708 76.0805 76.2126 76.4479 76.4916 76.6172 76.7138 76.9097 77.0646 77.1808 77.3737 77.4473 77.4893 77.6690 77.8251 78.1146 78.1941 78.4547 78.5568 78.6697 78.8394 79.0361 79.2731 79.3859 79.4890 79.6329 79.7903 79.9645 80.0110 80.1518 80.2856 80.4155 80.6323 80.7528 80.8689 80.9611 81.1728 81.2303 81.3209 81.4990 81.6891 81.8794 81.9339 82.2044 82.3245 82.3777 82.4247 82.5676 82.7387 82.8827 82.9449 83.0561 83.1946 83.4546 83.5385 83.6406 83.8937 83.9671 84.2267 84.3140 84.6169 84.7274 84.8163 84.8545 84.9407 85.1154 85.3127 85.3356 85.6020 85.6361 85.7881 85.9242 86.1353 86.1608 86.2634 86.2652 86.4821 86.6294 86.7344 86.9237 87.1596 87.2215 87.4140 87.5612 87.6977 87.7677 87.8986 88.0290 88.1711 88.2726 88.3285 88.5044 88.5783 88.7218 88.8001 89.1211 89.3096 89.4784 89.5931 89.7906 89.8909 89.9539 90.1908 90.2536 90.5293 90.7053 90.8678 91.0505 91.1638 91.3711 91.4230 91.5149 91.6004 91.7317 91.9884 92.3837 92.5612 92.6096 92.6706 92.8710 93.0356 93.1442 93.2620 93.3527 93.5620 93.6600 93.9193 93.9544 94.1550 94.5524 94.6800 94.8600 94.9042 95.1428 95.1760 95.3952 95.4583 95.7170 95.8054 95.9986 96.2050 96.3221 96.5871 96.6787 96.7704 96.8189 96.9366 97.1947 97.3807 97.4856 97.5559 97.6986 97.8396 97.8597 98.0038 98.1232 98.2874 98.4115 98.9260 99.3173 99.3544 99.9376 99.9916 100.0875 100.2217 100.3838 100.6647 100.7829 101.0192 101.0739 101.1215 101.3132 101.4149 101.5791 101.7129 101.8603 102.0438 102.1525 102.1781 102.2424 102.5240 102.7158 102.9654 103.3455 103.3916 103.4438 103.9863 104.1443 104.2754 104.3555 104.5504 104.6429 104.8528 104.9531 105.4801 105.5812 105.6777 105.8450 106.0359 106.0734 106.3250 106.4084 106.5292 106.6101 106.7779 106.8176 107.0122 107.2428 107.6302 107.8439 107.9074 108.1552 108.3123 108.5392 108.6777 109.0102 109.1221 109.2945 109.5269 109.5825 109.8979 110.1344 110.2416 110.3554 110.6070 110.8159 110.9257 111.2796 111.4056 111.5728 111.6259 111.8335 111.9102 112.0506 112.2278 112.5840 112.8748 113.1203 113.3313 113.3992 113.7331 113.9703 113.9869 114.0385 114.0637 114.3050 114.4196 114.9430 115.0519 115.4126 115.6044 115.9565 115.9987 116.1797 116.1928 116.4455 116.5871 116.7410 116.9832 117.1376 117.2404 117.6172 117.9578 118.0750 118.2354 118.4998 118.7171 118.8121 118.8704 118.9922 119.3602 119.4933 119.6480 119.9966 120.1967 120.3235 120.3935 120.6815 120.8950 120.9780 121.5268 121.8941 122.0149 122.3488 122.4581 122.8359 123.1803 123.7847 123.9522 124.0145 124.2963 124.4506 124.6013 124.7874 125.1061 125.3736 125.5440 125.7057 125.8172 126.0400 126.3804 126.5894 126.9880 127.2273 127.5255 127.8781 128.1267 128.6454 128.7706 128.9431 129.0544 129.0664 129.6890 129.8130 129.9320 130.1488 130.2586 130.8575 131.0569 131.1991 131.2274 131.3240 131.6757 132.0363 132.1741 132.8032 132.8522 133.0949 133.3901 133.5179 133.6277 134.1194 134.1524 134.2297 134.6060 135.2117 135.2601 135.5982 135.8491 136.3116 136.4675 136.9608 137.2754 137.3664 137.6567 138.0487 138.1256 138.5173 138.5677 138.9007 139.3038 139.6301 139.6554 139.9839 140.1336 140.3350 140.4404 140.5411 140.6081 140.8778 141.1667 141.3446 141.5663 141.6356 141.7395 141.7494 141.8867 142.2992 142.3614 142.4281 142.4969 142.6123 142.6821 142.7817 142.8513 142.9878 143.2107 143.3214 143.4673 143.6351 143.8005 144.1019 144.1753 144.3931 144.5133 144.8753 145.0022 145.8471 145.9185 146.0302 146.2474 146.4799 146.5068 146.6094 146.8433 146.9550 147.0532 147.2584 147.3776 147.4215 147.8179 147.8796 148.2774 148.4329 148.6479 148.7427 148.9892 149.2288 149.3267 149.5831 149.7802 150.0847 150.2895 150.4349 150.5805 150.6444 150.9889 151.6562 151.8659 151.9321 152.2105 152.3103 152.4248 152.6942 153.1840 153.2224 153.6414 153.7044 153.8193 154.1348 154.4261 154.5506 154.6662 154.7213 154.9938 155.3551 155.4107 155.5370 155.7160 155.8928 156.3012 156.4194 157.0989 157.3709 157.6196 158.0690 158.3476 158.8337 159.3889 159.7129 159.9918 160.4028 160.9992 161.9183 163.0893 163.3465 163.6421 163.9954 164.5216 164.9684 165.2527 165.4231 165.9934 166.4674 166.8371 167.2746 167.6138 168.3367 168.5440 169.2439 169.6648 170.0433 170.2558 170.9440 171.8055 172.1266 173.8809 174.7108 174.9909 175.6662 176.0182 176.6120 177.3193 177.6446 178.3199 178.3777 179.4583 179.6663 179.8087 180.4546 181.4535 183.6754 184.4806 184.7833 185.2603 185.5145 186.1812 186.6883 186.8022 187.1614 187.1793 187.8950 188.0434 188.1298 188.4772 189.7622 190.0581 190.2396 190.7178 191.1701 191.3965 191.6542 191.9532 192.5244 194.3340 195.0639 195.6703 196.0698 197.1882 200.6020 200.9903 201.2646 201.6879 202.5739 204.8514 205.4034 205.4893 206.2497 207.7089 214.8307 216.3773 260.5442 264.4250 276.1463 616.3060 620.1660 632.4992 634.4634 634.8197 636.3462 638.2837 640.1523 641.0068 641.7793 643.9901 644.5979 644.9555 645.0928 647.8382 655.9980 885.1018 887.1638 892.1233 896.2839 906.9238 1191.6144 1199.0244 1200.3569 1206.1485 1207.3620 1207.8449 1213.8378 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 S O 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 H H H H H H H H H H H H H H H H H H H 0.881992 -0.318969 -0.510388 -0.503319 -0.376690 -0.449875 -0.273880 -0.280442 -0.192481 -0.135317 -0.403555 -0.432439 -0.394943 -0.117187 0.311098 -0.088970 -0.208267 -0.036474 -0.185144 -0.130881 0.051624 0.361507 0.400834 -0.114063 0.439369 0.462119 -0.117254 -0.114575 0.150277 0.153244 0.206703 0.109007 0.108885 0.161804 0.161249 0.094642 0.093755 0.193380 0.118546 0.106182 0.082879 0.132623 0.118018 0.117334 0.117149 0.117750 0.133144 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 S O 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 H H H H H H H H H H H H H H H H H H H 15.1180 8.3190 8.5104 8.5033 8.3767 8.4499 8.2739 8.2804 7.1925 7.1353 7.4036 7.4324 7.3949 6.1172 5.6889 6.0890 6.2083 6.0365 6.1851 6.1309 5.9484 5.6385 5.5992 6.1141 5.5606 5.5379 6.1173 6.1146 0.8497 0.8468 0.7933 0.8910 0.8911 0.8382 0.8388 0.9054 0.9062 0.8066 0.8815 0.8938 0.9171 0.8674 0.8820 0.8827 0.8829 0.8823 0.8669 16.0000 8.0000 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 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 0.8820 -0.3190 -0.5104 -0.5033 -0.3767 -0.4499 -0.2739 -0.2804 -0.1925 -0.1353 -0.4036 -0.4324 -0.3949 -0.1172 0.3111 -0.0890 -0.2083 -0.0365 -0.1851 -0.1309 0.0516 0.3615 0.4008 -0.1141 0.4394 0.4621 -0.1173 -0.1146 0.1503 0.1532 0.2067 0.1090 0.1089 0.1618 0.1612 0.0946 0.0938 0.1934 0.1185 0.1062 0.0829 0.1326 0.1180 0.1173 0.1171 0.1177 0.1331 5.8261 2.0565 1.9787 1.9941 1.9126 2.0683 2.1329 2.1353 3.0722 3.1991 2.9576 2.9512 2.9414 3.7738 3.8079 3.9436 3.8701 3.9016 3.9340 3.9230 3.8808 4.4227 4.2130 3.9038 4.2786 4.1795 3.8466 3.8420 1.0169 0.9933 1.0726 0.9875 1.0089 0.9891 0.9885 1.0064 1.0059 1.0167 0.9906 0.9944 0.9846 0.9940 0.9950 0.9954 0.9961 0.9968 0.9928 5.8261 2.0565 1.9787 1.9941 1.9126 2.0683 2.1329 2.1353 3.0722 3.1991 2.9576 2.9512 2.9414 3.7738 3.8079 3.9436 3.8701 3.9016 3.9340 3.9230 3.8808 4.4227 4.2130 3.9038 4.2786 4.1795 3.8466 3.8420 1.0169 0.9933 1.0726 0.9875 1.0089 0.9891 0.9885 1.0064 1.0059 1.0167 0.9906 0.9944 0.9846 0.9940 0.9950 0.9954 0.9961 0.9968 0.9928 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 1.8527 1.8644 0.9718 0.9534 1.0737 0.8950 0.9569 0.9336 1.9780 1.2645 0.8721 1.2515 0.8715 1.1780 0.8838 1.1132 1.1632 0.9310 1.4243 1.3593 0.1034 1.4355 1.4051 1.4438 1.4141 1.3153 1.3554 1.3248 1.4598 0.9600 1.4323 0.9841 0.9456 1.0042 0.9838 1.3952 0.9859 0.9752 0.9765 0.9975 0.9817 0.9822 0.9765 0.9806 0.9793 0.9793 0.9794 0.9797 0.9791 0 2 0 3 0 8 0 13 1 14 1 17 4 20 4 23 5 21 6 24 6 26 7 25 7 27 8 21 8 30 9 21 9 22 9 37 10 22 10 25 10 30 11 22 11 24 12 24 12 25 13 14 13 15 14 16 15 18 15 28 16 19 16 29 17 20 17 31 17 32 18 19 18 33 19 34 20 35 20 36 23 38 23 39 23 40 26 41 26 42 26 43 27 44 27 45 27 46 -0.024339390 -1781.775512333148 5.89472 -2.66302 3.23170 22.84127 -19.82223 3.01904 0.77755 -2.71126 -1.93371 4.82677 12.26868