Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O O O O N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 392.26209999999975 AuxInfo=1/0/N:27,28,26,25,19,18,17,16,15,14,20,23,22,21,24,13,10,9,12,11,8,5,7,2,3,4,6,1/E:(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.2,22.1,23.1,24.1,25.1/rA:46SO1O1OO1OO1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;;;;s1;s14;s14;s15;s16;s17s18;s4s5s15;s7s8s9;s9s10s11;s10s12s13;s6s11s12;s6;s4;s25;s13;s16;s8;s17;s18;s19;s25;s25;s13;s26;s26;s26;s27;s27;s27;s28;s28;s28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 1572 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 214 Dim 1131 ENuc 3014.8395720941 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.035e-06 Time for diagonalization 0.477 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.312 sec Total time needed 0.798 sec 16 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 392.26209999999975 AuxInfo=1/0/N:27,28,26,25,19,18,17,16,15,14,20,23,22,21,24,13,10,9,12,11,8,5,7,2,3,4,6,1/E:(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.2,22.1,23.1,24.1,25.1/rA:46SO1O1OO1OO1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;;;;s1;s14;s14;s15;s16;s17s18;s4s5s15;s7s8s9;s9s10s11;s10s12s13;s6s11s12;s6;s4;s25;s13;s16;s8;s17;s18;s19;s25;s25;s13;s26;s26;s26;s27;s27;s27;s28;s28;s28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "1-OCTANOL" 392.26209999999975 AuxInfo=1/0/N:27,28,26,25,19,18,17,16,15,14,20,23,22,21,24,13,10,9,12,11,8,5,7,2,3,4,6,1/E:(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.2,22.1,23.1,24.1,25.1/rA:46SO1O1OO1OO1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;;;;s1;s14;s14;s15;s16;s17s18;s4s5s15;s7s8s9;s9s10s11;s10s12s13;s6s11s12;s6;s4;s25;s13;s16;s8;s17;s18;s19;s25;s25;s13;s26;s26;s26;s27;s27;s27;s28;s28;s28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM S O N C H 2.4900 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.4s) GEPOL surface points 1634 GEPOL Volume 2686.7678 GEPOL Surface-area 1324.6346 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.7s -1760.73578603 3014.83957209 -4775.57535812 -8408.04885779 3632.47349967 -0.04501161 -3515.12468139 1754.38889536 2.00361772 106.999991660167 106.999991660167 213.999983320334 -145.159537953791 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2426.6499 -525.0656 -524.6966 -523.7396 -523.7286 -523.3956 -523.1299 -393.9682 -393.8055 -393.2899 -392.5706 -392.4340 -392.2948 -284.1445 -283.7225 -283.4755 -283.3640 -282.9938 -281.1987 -281.0532 -280.9916 -280.9642 -280.4370 -280.3312 -280.3292 -280.2568 -280.1696 -279.2203 -224.2585 -168.6242 -168.5481 -168.5337 -34.2408 -33.9702 -33.4627 -32.8165 -31.6535 -31.4343 -31.0773 -30.0890 -29.1342 -28.5677 -27.5679 -27.5446 -27.2598 -24.8674 -24.6629 -24.2057 -23.1767 -22.8114 -22.6816 -21.8697 -21.2149 -20.8703 -20.4993 -19.9664 -19.4638 -18.9054 -18.8088 -18.6040 -18.2636 -17.8617 -17.2724 -17.0357 -16.8760 -16.6267 -16.5320 -16.3600 -16.1151 -15.9906 -15.9170 -15.6296 -15.5073 -15.3437 -15.2531 -15.2057 -15.0420 -14.8868 -14.4760 -14.3273 -13.9588 -13.7737 -13.5657 -13.5199 -13.3214 -13.2427 -13.0410 -12.8248 -12.7750 -12.7431 -12.5692 -12.5161 -12.2919 -11.8088 -11.7644 -11.7435 -11.3540 -11.2397 -10.9750 -10.6433 -10.5187 -10.4535 -10.3198 -10.0509 -9.9214 -9.8226 -9.1830 0.2605 1.0679 1.1239 1.8838 2.5387 3.0499 3.1590 3.4835 3.7029 3.8758 4.0788 4.2034 4.2175 4.2885 4.3957 4.6098 4.6324 4.7533 4.8119 5.1300 5.3131 5.3818 5.4717 5.5262 5.6545 5.7005 5.7484 5.7970 5.8757 5.9561 6.0752 6.2193 6.2792 6.3689 6.5443 6.6747 6.9265 7.1666 7.2117 7.3054 7.4328 7.6000 7.6534 7.7874 7.8783 8.0709 8.0958 8.1789 8.3383 8.5194 8.5886 8.6439 8.8031 8.9767 9.0856 9.2603 9.3479 9.4412 9.4913 9.6670 9.6979 9.7390 9.8633 10.0183 10.1331 10.2960 10.4833 10.5369 10.6112 10.8485 10.8715 10.9144 11.0380 11.1751 11.3687 11.5691 11.6177 11.8335 11.8480 11.9280 11.9592 12.1701 12.2807 12.3184 12.5088 12.5935 12.6419 12.7165 12.8594 12.9616 13.0481 13.2284 13.3045 13.3409 13.4047 13.4759 13.6633 13.7260 13.8145 13.9470 13.9796 14.0774 14.1444 14.2239 14.3347 14.3966 14.4741 14.5619 14.6011 14.7704 14.8037 15.0294 15.1096 15.2256 15.2886 15.3933 15.4511 15.4890 15.7001 15.7425 15.8277 15.9379 16.0015 16.0702 16.1469 16.3886 16.5766 16.6077 16.7605 16.8868 17.0576 17.1524 17.3638 17.4156 17.5261 17.6009 17.7059 17.8496 18.1436 18.2974 18.3863 18.5629 18.6218 18.7763 18.9153 19.0632 19.1539 19.2389 19.4833 19.5274 19.6456 19.8278 19.8933 19.9496 20.0693 20.3085 20.4377 20.4883 20.5984 20.7605 20.8935 20.9777 21.0057 21.2672 21.4291 21.4995 21.7139 21.8030 21.8984 21.9955 22.2146 22.4135 22.4660 22.6863 22.7878 22.8368 23.1163 23.2480 23.4501 23.6104 23.8334 23.8938 24.0406 24.1884 24.2232 24.2640 24.5043 24.6246 24.7936 24.9535 25.1992 25.2434 25.3513 25.4635 25.6415 25.8384 25.9348 26.0724 26.1652 26.3844 26.5882 26.7469 26.8107 26.9330 27.0320 27.2330 27.4217 27.5568 27.5968 27.8423 27.9120 28.0405 28.1493 28.4145 28.4391 28.6295 28.7706 28.8750 28.9579 29.0817 29.1331 29.3002 29.3654 29.5871 29.7427 29.9793 30.0504 30.1688 30.2734 30.3192 30.6188 30.8357 30.9418 31.1373 31.2076 31.2860 31.4523 31.5541 31.6504 31.9001 31.9887 32.2283 32.3812 32.5410 32.6701 32.8091 32.9120 33.1225 33.4942 33.6053 33.7396 33.8521 33.9442 34.3699 34.5094 34.7765 34.8333 35.1125 35.2486 35.3074 35.3669 35.6096 35.7746 35.9100 36.1069 36.2299 36.4180 36.7203 36.7471 37.1284 37.2389 37.3927 37.6393 37.7741 37.8437 37.9782 38.1696 38.3641 38.4070 38.5503 38.6060 38.7872 38.8653 39.1609 39.2364 39.5095 39.5668 39.7225 39.8603 39.8901 40.0173 40.1711 40.1984 40.2960 40.3818 40.7936 40.9695 41.0778 41.2631 41.3657 41.3775 41.6262 41.7579 41.7815 41.8684 42.0065 42.2110 42.2765 42.4305 42.4623 42.6216 42.7359 42.8523 43.0456 43.1095 43.3643 43.4675 43.6023 43.7353 43.9851 44.0215 44.1039 44.3170 44.4354 44.7427 44.8897 44.9522 45.1370 45.3580 45.4160 45.5894 45.6763 45.7074 45.9190 46.0720 46.1926 46.2802 46.3264 46.7409 46.8540 47.1690 47.3413 47.4827 47.6938 47.7531 47.8769 48.1181 48.1600 48.2554 48.5137 48.6097 48.7421 48.8234 49.0351 49.4575 49.6418 49.7793 49.8963 50.0696 50.1784 50.4017 50.6357 50.6567 50.9449 51.1293 51.3416 51.7504 52.1337 52.2211 52.4614 52.6027 52.8654 53.2105 53.3420 53.6226 53.9477 54.2996 54.4024 54.5110 54.6911 54.8889 55.1508 55.3266 55.6617 55.7291 56.0044 56.2150 56.3507 56.6488 56.6695 56.9785 57.2060 57.4064 57.5570 57.7457 57.8080 58.0063 58.1312 58.4507 58.8157 59.0710 59.3475 59.4619 59.7781 59.9807 60.2307 60.2904 60.4079 60.7198 61.0240 61.1406 61.4035 61.7181 62.0342 62.3005 62.4098 62.5568 62.7478 63.0492 63.0951 63.5328 63.9093 63.9948 64.3333 64.4829 64.6303 64.8274 65.1573 65.4736 65.6481 65.8137 66.1236 66.1921 66.4290 66.5784 66.7375 67.1256 67.3580 67.4048 67.6246 67.7358 67.8890 68.0444 68.1850 68.3659 68.7691 68.8265 69.0605 69.3405 69.5579 69.6532 69.9639 70.3777 70.5689 70.9807 71.2570 71.6259 72.0722 72.1924 72.5024 72.7626 72.8921 73.2664 73.3538 73.6627 73.8236 73.9425 74.2297 74.6757 74.7940 74.8754 75.2391 75.3082 75.4939 75.7730 76.0278 76.5872 76.6877 76.9162 77.1559 77.2451 77.4666 77.6977 77.7832 78.0245 78.1612 78.3395 78.6162 78.7157 78.8184 79.0559 79.1637 79.2323 79.4119 79.4767 79.6228 79.7240 79.8005 80.1779 80.2470 80.3384 80.7415 80.7964 80.8723 81.0227 81.1652 81.2238 81.2741 81.4362 81.7915 81.8786 81.9936 82.1684 82.1924 82.5032 82.6657 82.7873 82.8711 82.9218 83.1219 83.3075 83.4296 83.5101 83.7518 83.9155 84.1220 84.2927 84.3837 84.4653 84.5824 84.6459 84.7045 84.8391 84.9466 85.0693 85.2362 85.4501 85.6405 85.6901 85.7555 85.8397 85.9304 86.0364 86.1315 86.1984 86.4006 86.5266 86.7422 86.9459 86.9748 87.0833 87.2357 87.3299 87.3743 87.4623 87.8881 88.0349 88.1077 88.1951 88.3086 88.3746 88.5049 88.6921 88.7774 88.8879 88.9961 89.0918 89.2977 89.5190 89.6452 89.8149 89.8634 90.3053 90.5383 90.5554 90.6647 90.7399 90.8590 91.2192 91.4147 91.6180 91.6288 91.8806 92.0079 92.2660 92.3582 92.4456 92.6055 92.6516 92.7848 93.0321 93.3193 93.4482 93.5100 93.6795 93.8318 94.0166 94.1675 94.3499 94.4406 94.4649 94.7973 94.9941 95.0701 95.1997 95.3447 95.5360 95.6208 95.8113 95.9370 96.2562 96.3331 96.4292 96.6125 96.7257 97.0063 97.0611 97.2252 97.3027 97.4558 97.5035 97.6009 97.9206 98.0356 98.1565 98.2466 98.4770 98.5644 98.8049 98.9116 99.4945 99.7012 99.9020 99.9219 100.0060 100.1581 100.3291 100.5628 100.7568 100.8458 100.9357 101.0184 101.0866 101.2414 101.5385 101.6509 102.1241 102.2532 102.4249 102.5505 102.7229 102.7613 102.9542 103.0550 103.4723 103.8000 104.0268 104.1173 104.4945 104.5691 105.0823 105.2530 105.4066 105.4728 105.6215 105.6673 105.8413 106.0611 106.1072 106.2576 106.3513 106.6786 106.8480 106.9848 107.1528 107.3638 107.5043 107.5505 107.6991 107.8674 108.1163 108.2149 108.5765 108.6442 108.9344 109.0775 109.3097 109.4506 109.5351 110.0815 110.2365 110.3018 110.5636 110.7375 110.8162 110.8645 111.3343 111.4160 111.6010 111.6590 111.7948 112.0835 112.1244 112.3844 112.5356 112.9520 113.1448 113.2347 113.3962 113.5397 113.7639 113.9754 114.0779 114.2116 114.2807 114.3334 114.4103 114.9157 114.9542 115.1904 115.3088 115.7970 116.1032 116.2384 116.3629 116.4671 116.7274 116.9436 117.0561 117.2822 117.4023 117.8880 117.9862 118.2118 118.3431 118.4874 118.6867 119.0705 119.1588 119.2718 119.3849 119.5114 119.9008 119.9882 120.2442 120.3592 120.5512 121.0537 121.2671 121.6046 121.7115 121.9823 122.0396 122.3931 122.5859 122.8524 123.1550 123.4331 124.0252 124.1584 124.4738 124.5418 124.8643 125.1335 125.2872 125.9794 126.0342 126.1538 126.5067 126.5487 126.7694 127.2571 127.7018 128.1452 128.1867 128.4983 128.5347 128.8867 129.0513 129.1993 129.3773 129.6437 129.6730 129.9104 130.1996 130.3070 130.6160 130.9972 131.4532 131.7556 131.8301 132.2256 132.3260 132.5494 132.6645 133.0298 133.3118 133.4775 134.0799 134.2042 134.2509 134.8072 134.9317 135.4520 135.5756 135.6920 135.7998 136.0581 136.5703 136.9732 137.1057 137.2419 137.6917 137.9723 138.1616 138.4145 138.6383 138.7894 139.1081 139.3499 139.5283 139.6913 140.0288 140.5244 140.7396 140.9179 141.1936 141.3165 141.4784 141.5769 141.9072 142.0010 142.0562 142.2202 142.3089 142.4048 142.4933 142.5628 142.8853 142.9181 143.0315 143.1943 143.4185 143.6429 143.9453 144.0686 144.2368 144.3611 144.5798 144.6418 144.8197 144.9968 145.0264 145.4316 145.9452 146.1412 146.1987 146.3834 146.5958 146.6475 146.9422 146.9701 147.2620 147.4237 147.5803 147.7806 147.9287 148.2510 148.5145 148.6266 148.6861 148.8651 148.9692 149.1799 149.2999 149.4305 149.6281 149.7264 149.9608 150.1535 150.3992 150.5933 150.8203 150.9202 151.4903 151.5963 151.8684 151.9105 152.1975 152.4108 152.5920 152.7681 153.1368 153.2781 153.4519 153.5278 153.7354 153.9996 154.0922 154.3998 154.6731 154.7475 154.8196 154.9816 155.6469 155.7153 156.1700 156.4937 156.6206 156.6938 156.8333 157.1496 157.1628 157.3985 158.1971 158.4517 158.6871 159.3345 159.7295 160.3535 160.5491 160.9058 161.4927 162.4400 162.8366 163.3553 163.8371 164.1955 164.6995 165.3041 166.0325 166.1747 166.6731 167.1157 167.5014 168.3066 169.1119 169.4503 170.7757 170.8501 170.9640 172.1424 172.6724 173.6705 173.9388 174.4691 174.7048 175.4466 176.6289 176.8643 177.5777 178.1589 178.5429 178.9751 179.3996 179.9440 180.7658 181.3539 181.7040 182.5842 183.5053 184.7936 185.0369 185.2585 185.8876 185.9804 186.5360 186.6854 187.8855 188.2526 188.4176 188.8535 189.0741 189.9879 191.1252 191.2660 191.6739 192.4240 192.6284 192.9645 195.0215 195.2525 196.1173 197.1506 199.3927 200.8865 201.2741 203.6076 205.5657 205.8933 206.3692 214.1136 216.6425 260.8128 263.9828 276.1943 613.9600 618.5130 632.2693 634.2271 635.3450 635.9317 637.8331 641.4504 641.9650 642.2557 644.4105 645.6600 646.5966 647.0392 647.7859 656.2778 885.4359 887.9457 892.8979 894.6474 903.4819 908.6683 1193.6209 1198.3661 1198.9885 1201.0228 1206.7371 1210.4683 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O O O O N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.883615 -0.508636 -0.494726 -0.270306 -0.421616 -0.289645 -0.454117 -0.203667 -0.139420 -0.431302 -0.448260 -0.398547 -0.174804 -0.145222 0.080113 -0.001923 -0.195698 -0.166294 -0.106461 0.450411 0.360574 0.367557 0.390767 0.426981 0.062481 -0.125853 -0.271049 -0.164516 0.144509 0.224590 0.146393 0.165953 0.165130 0.087662 0.113344 0.174488 0.134365 0.117883 0.120615 0.094884 0.089357 0.091439 0.083044 0.127679 0.118086 0.190142 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O O O O N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 15.1164 8.5086 8.4947 8.2703 8.4216 8.2896 8.4541 7.2037 7.1394 7.4313 7.4483 7.3985 7.1748 6.1452 5.9199 6.0019 6.1957 6.1663 6.1065 5.5496 5.6394 5.6324 5.6092 5.5730 5.9375 6.1259 6.2710 6.1645 0.8555 0.7754 0.8536 0.8340 0.8349 0.9123 0.8867 0.8255 0.8656 0.8821 0.8794 0.9051 0.9106 0.9086 0.9170 0.8723 0.8819 0.8099 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8836 -0.5086 -0.4947 -0.2703 -0.4216 -0.2896 -0.4541 -0.2037 -0.1394 -0.4313 -0.4483 -0.3985 -0.1748 -0.1452 0.0801 -0.0019 -0.1957 -0.1663 -0.1065 0.4504 0.3606 0.3676 0.3908 0.4270 0.0625 -0.1259 -0.2710 -0.1645 0.1445 0.2246 0.1464 0.1660 0.1651 0.0877 0.1133 0.1745 0.1344 0.1179 0.1206 0.0949 0.0894 0.0914 0.0830 0.1277 0.1181 0.1901 5.8197 1.9807 2.0057 2.1380 2.0724 2.1218 2.0664 3.0782 3.1938 2.9723 2.9228 2.9767 3.2221 3.7938 3.6789 3.8389 4.0305 3.9544 3.9005 4.0888 4.4244 4.2554 4.1953 4.3024 3.8195 3.8667 3.9251 3.8941 1.0245 1.0512 1.0103 0.9877 0.9868 1.0153 0.9931 1.0159 0.9941 0.9876 0.9930 1.0071 1.0044 1.0105 0.9949 0.9986 0.9930 1.0184 5.8197 1.9807 2.0057 2.1380 2.0724 2.1218 2.0664 3.0782 3.1938 2.9723 2.9228 2.9767 3.2221 3.7938 3.6789 3.8389 4.0305 3.9544 3.9005 4.0888 4.4244 4.2554 4.1953 4.3024 3.8195 3.8667 3.9251 3.8941 1.0245 1.0512 1.0103 0.9877 0.9868 1.0153 0.9931 1.0159 0.9941 0.9876 0.9930 1.0071 1.0044 1.0105 0.9949 0.9986 0.9930 1.0184 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.8391 1.8754 1.0023 0.9233 1.2315 0.8662 1.9199 1.2485 0.8642 1.9785 1.1581 0.8703 1.1309 1.1402 0.9335 1.4593 1.2860 0.1136 1.4645 1.3497 1.4216 1.5268 1.3330 0.9125 0.9583 1.3160 1.3744 1.4347 0.8806 1.4018 0.9700 1.4206 0.9742 1.4249 0.9783 0.9764 0.9545 0.9911 0.9813 0.9795 0.9789 0.9787 0.9829 0.9875 0.9911 0.9779 0.9825 0.9869 0 1 0 2 0 7 0 13 3 19 3 25 4 19 5 23 5 24 6 20 7 20 7 29 8 20 8 21 8 45 9 21 9 22 9 29 10 21 10 23 11 22 11 23 12 22 12 27 12 35 13 14 13 15 14 16 14 19 15 17 15 28 16 18 16 30 17 18 17 31 18 32 24 26 24 33 24 34 25 36 25 37 25 38 26 39 26 40 26 41 27 42 27 43 27 44 -0.025455770 -1760.761241799477 -12.71201 12.41018 -0.30183 5.68903 -4.37969 1.30934 9.00855 -6.45192 2.55663 2.88822 7.34127