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 3142.9999529732 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 6.297e-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 0.294 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! ( 0.5s) GEPOL surface points 1582 GEPOL Volume 2720.8362 GEPOL Surface-area 1259.3851 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.7s -1781.75051503 3142.99995297 -4924.75046800 -8693.06122509 3768.31075709 -0.04875524 -3557.05671420 1775.30619917 2.00362997 108.000224033548 108.000224033548 216.000448067096 -146.595582589848 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 -2426.5571 -525.1463 -525.0176 -524.6544 -523.6642 -523.6225 -523.6033 -523.1640 -394.0787 -393.8053 -392.9434 -392.7353 -392.7199 -284.1916 -283.9055 -283.7874 -283.6371 -282.1678 -281.1857 -281.1204 -280.9737 -280.9285 -280.7711 -280.6479 -280.3310 -280.1833 -279.9781 -279.7970 -224.1606 -168.5343 -168.4427 -168.4369 -34.1426 -34.0306 -33.6279 -32.9418 -32.8507 -31.6239 -31.5488 -30.9496 -29.7148 -28.8289 -28.0774 -27.7588 -27.1672 -24.8247 -24.3076 -23.7264 -23.5348 -23.4145 -22.4714 -22.0707 -21.8165 -20.8503 -20.4391 -20.3429 -19.5809 -19.4431 -19.1607 -18.7794 -18.2108 -17.7414 -17.3816 -17.2814 -17.1180 -16.8640 -16.7563 -16.4589 -16.2640 -16.1701 -16.1188 -15.9180 -15.6978 -15.5257 -15.4228 -15.3298 -14.9776 -14.8860 -14.8756 -14.6084 -14.5410 -14.1937 -14.0258 -13.6649 -13.3405 -13.2317 -13.0759 -12.9219 -12.8894 -12.7117 -12.5838 -12.4682 -12.2919 -12.1668 -12.0988 -11.6610 -11.5901 -11.3870 -11.0707 -11.0067 -10.9261 -10.7546 -10.6139 -10.4089 -10.1149 -9.9035 -9.8031 -8.8295 0.6491 0.9598 1.4152 1.6668 2.9652 3.0288 3.5187 3.5608 3.6463 3.8954 4.0824 4.3032 4.4152 4.5033 4.5738 4.6180 4.7041 4.7836 4.9490 5.0706 5.1938 5.2229 5.3665 5.4543 5.6148 5.6250 5.8601 5.9231 6.0159 6.1490 6.2088 6.2210 6.3828 6.5949 6.6552 6.7444 6.8678 7.0817 7.3235 7.3604 7.6323 7.7342 7.8209 7.9156 8.0003 8.0864 8.2019 8.2974 8.4149 8.4503 8.5642 8.7035 8.7803 8.9183 8.9675 9.2724 9.3955 9.4416 9.5057 9.6630 9.7196 9.9538 9.9798 10.1625 10.2226 10.3687 10.3890 10.6503 10.6802 10.8236 10.8798 10.9977 11.1246 11.3779 11.4339 11.5824 11.7304 11.8370 11.9148 12.0950 12.1870 12.2389 12.4236 12.4393 12.5188 12.6238 12.8473 12.8836 12.9861 13.0459 13.0931 13.2221 13.3476 13.4248 13.5554 13.5899 13.7029 13.7984 13.8218 13.9282 14.0248 14.0491 14.0969 14.1929 14.2840 14.3737 14.4797 14.5638 14.6648 14.7106 14.8231 14.9151 14.9999 15.1132 15.2497 15.3130 15.4758 15.5620 15.6578 15.8247 15.8667 16.0788 16.1180 16.2059 16.4165 16.4955 16.6212 16.7198 16.8895 16.9597 17.0312 17.1465 17.3192 17.4801 17.5614 17.7570 17.8037 18.0028 18.3130 18.4484 18.5423 18.7132 18.8475 18.9174 18.9753 19.1045 19.1881 19.2688 19.3836 19.6413 19.7135 19.8887 20.0179 20.1740 20.2948 20.4200 20.6178 20.7998 20.8835 20.9094 21.0828 21.2865 21.4212 21.5544 21.6155 21.7265 21.9169 22.0331 22.1191 22.1724 22.2136 22.4784 22.7317 22.8582 22.9201 22.9669 23.0608 23.1821 23.3510 23.4815 23.5912 23.7295 23.8791 24.0793 24.3783 24.4826 24.5360 24.7213 24.7950 24.8982 25.0708 25.2919 25.3741 25.4902 25.5700 25.8455 25.8761 26.2657 26.3399 26.4406 26.6261 26.7278 26.8127 26.9700 27.2034 27.2596 27.3586 27.6175 27.6952 27.7679 27.8629 28.0724 28.2569 28.2960 28.3582 28.6444 28.6924 28.9097 29.0009 29.1651 29.2804 29.4833 29.5827 29.7253 29.8999 29.9567 30.1507 30.1887 30.3911 30.5812 30.7075 30.8478 30.9684 30.9933 31.4629 31.5031 31.7217 31.8193 31.9090 31.9725 32.1671 32.2419 32.4112 32.6425 32.7065 32.8814 32.9484 33.1943 33.3470 33.4880 33.6239 33.8611 33.9945 34.2404 34.2964 34.5995 34.7402 34.8270 34.9487 35.1893 35.3712 35.5433 35.7769 35.9025 36.0048 36.1582 36.2096 36.3396 36.5523 36.7043 36.7884 36.9846 37.2057 37.3984 37.4862 37.8234 37.9077 38.0350 38.2913 38.4348 38.5581 38.6067 38.7411 39.0120 39.1111 39.2683 39.4821 39.6569 39.7223 39.8828 39.9958 40.1164 40.1513 40.4071 40.6273 40.7497 40.8859 41.0029 41.0537 41.4236 41.5488 41.6476 41.8673 41.9157 41.9639 42.1279 42.1544 42.2296 42.4748 42.5279 42.6121 42.6831 42.9280 42.9505 43.0881 43.2422 43.4784 43.5416 43.6003 43.9093 43.9657 44.0444 44.2172 44.2980 44.4871 44.6314 44.9058 45.0030 45.1829 45.3829 45.5685 45.6974 45.9000 46.0188 46.1603 46.2544 46.4528 46.4600 46.7442 46.9220 47.0458 47.2379 47.4036 47.4262 47.9191 48.0084 48.0235 48.1217 48.2273 48.4558 48.6142 48.7547 49.0635 49.2033 49.2937 49.4382 49.6407 49.9234 50.0546 50.3672 50.4428 50.5772 50.6167 50.8953 51.6286 51.7773 51.8285 52.1090 52.4881 52.7146 52.8242 53.1403 53.3583 53.5041 53.7395 54.0166 54.1679 54.5268 54.6315 54.9041 55.2427 55.3382 55.5148 55.7759 55.8722 55.9428 56.2162 56.2295 56.5044 56.7161 56.9755 57.0627 57.2329 57.3749 57.5464 57.7806 57.8757 57.9741 58.1562 58.3485 58.6811 58.9688 59.3109 59.4806 59.9243 60.2500 60.4093 60.6929 60.7862 60.8452 61.0556 61.2311 61.5987 61.7323 61.9422 62.1980 62.2637 62.4195 62.7611 62.9288 62.9763 63.2348 63.5115 63.7333 64.1190 64.1688 64.4081 64.6822 64.7108 64.9865 65.0339 65.2418 65.6787 65.8121 66.2232 66.4126 66.5542 66.6643 66.8579 66.9884 67.2302 67.3920 67.5949 67.8212 68.0268 68.3628 68.4136 68.9558 69.1481 69.2531 69.4233 69.4673 69.8031 70.1429 70.5297 71.0255 71.2292 71.4050 71.6393 71.8620 72.1750 72.6880 72.8910 72.9910 73.1319 73.4260 73.4973 73.8939 73.9902 74.4653 74.7936 75.1111 75.4069 75.5322 75.8887 76.1395 76.2279 76.4053 76.5773 76.6814 76.8778 77.0191 77.2531 77.4238 77.5056 77.6609 77.9435 78.0804 78.3556 78.4312 78.4368 78.5029 78.6108 78.6585 78.7262 79.0262 79.2698 79.3877 79.4879 79.6471 79.7694 79.9760 80.0967 80.2715 80.3681 80.5010 80.5436 80.8568 80.9869 81.0684 81.1209 81.2809 81.4361 81.5840 81.8030 81.8189 81.9503 82.1769 82.3022 82.3676 82.3906 82.8288 82.9132 83.1113 83.3149 83.4203 83.4932 83.5315 83.6008 83.6893 83.8383 83.9797 84.2451 84.2718 84.4057 84.5142 84.7658 84.8993 84.9913 85.0287 85.1876 85.5512 85.6964 85.7514 85.8749 86.0349 86.2812 86.3072 86.3649 86.4750 86.6390 86.7608 86.8331 87.0748 87.2588 87.3626 87.4683 87.7211 87.7479 87.8220 88.0970 88.1881 88.3384 88.3973 88.4634 88.8178 88.9131 88.9662 89.0405 89.0926 89.2939 89.4913 89.6668 89.8116 89.8743 90.0056 90.1204 90.3751 90.5130 90.7152 90.8718 90.8964 91.1076 91.1725 91.4374 91.5673 91.6354 91.6634 92.0328 92.1007 92.2874 92.3332 92.6596 92.8191 92.8795 93.0192 93.1138 93.2854 93.3966 93.5972 93.7354 93.8839 94.0128 94.1446 94.4000 94.8341 95.0425 95.2835 95.3207 95.4990 95.5843 95.6963 95.7355 95.7966 95.9532 96.1480 96.2278 96.4499 96.5068 96.8033 97.1473 97.3164 97.4244 97.5155 97.6320 97.7054 97.8299 97.9406 98.1274 98.3774 98.4125 98.5283 98.7865 99.0915 99.3126 99.7307 99.9275 100.0771 100.1958 100.4421 100.5505 100.7626 100.9232 100.9544 101.1397 101.4766 101.5045 101.6647 101.7350 101.8089 102.1600 102.3597 102.4506 102.6628 102.7464 102.9786 103.0507 103.1753 103.3759 103.4766 103.6613 104.0472 104.2002 104.3889 104.6207 104.7597 105.0995 105.2735 105.3686 105.4553 105.7279 105.7452 106.0834 106.2051 106.2467 106.5627 106.8250 106.8616 107.0460 107.3411 107.3439 107.4298 107.6665 107.7549 107.9770 108.1331 108.3129 108.3921 108.5495 109.0221 109.1779 109.3572 109.5639 109.8311 109.8748 110.1055 110.2239 110.5719 110.8556 110.9723 111.2777 111.4023 111.5143 111.5663 111.8313 111.9649 111.9923 112.1667 112.4779 112.7245 113.0050 113.3592 113.5882 113.9212 113.9953 114.0428 114.1004 114.3207 114.4154 114.5493 114.8196 114.9217 115.3079 115.3860 115.7686 115.9399 116.0152 116.1558 116.2764 116.5702 116.7268 116.8329 117.0148 117.2354 117.5536 117.6286 118.0394 118.1773 118.2570 118.3965 118.6082 118.7898 119.0253 119.1336 119.4597 119.5966 119.9412 119.9968 120.2024 120.2750 120.3718 120.5996 120.7978 121.0330 121.0693 121.2312 121.7590 121.9620 122.5396 122.8007 122.9822 123.6389 123.7315 124.1322 124.4859 124.7009 124.9663 125.0810 125.1368 125.3767 125.6259 125.7464 125.9162 126.0258 126.2921 126.3924 126.6382 127.1937 127.2581 127.4386 128.0735 128.1513 128.5115 128.9644 129.1587 129.3568 129.5440 129.6995 129.9500 130.2914 130.5754 130.6455 130.8973 131.1897 131.4030 131.5184 131.8695 131.9322 132.0516 132.4742 132.8132 132.9689 133.3348 133.5057 133.9754 134.1406 134.3358 134.7442 134.8324 135.3596 135.4269 135.5980 135.6928 136.2207 136.4240 136.5829 137.0199 137.1250 137.4931 137.5507 137.9965 138.4105 138.5868 138.7379 139.1727 139.3986 139.5700 139.6457 139.8720 140.0385 140.1769 140.4292 140.8669 141.0275 141.3728 141.4328 141.6100 141.6741 141.8523 141.9566 141.9846 142.1221 142.2626 142.4449 142.5379 142.5663 142.7468 142.8531 142.9011 143.1822 143.2026 143.2910 143.4448 143.4945 143.6828 143.8922 144.0842 144.3673 144.4693 144.6839 145.0295 145.4818 145.6531 146.0530 146.1788 146.3568 146.3999 146.6722 146.8012 146.9093 147.0020 147.1792 147.3325 147.4066 147.4762 147.6256 148.2839 148.4812 148.5867 148.8648 149.0444 149.2411 149.3869 149.6490 149.8416 150.0874 150.3918 150.4874 150.6044 150.8228 150.9511 151.2750 151.5456 151.9482 152.1599 152.3398 152.4532 152.7767 152.8678 153.0492 153.4533 153.7546 153.9731 154.0312 154.1644 154.3799 154.7009 155.0878 155.1528 155.3815 155.5744 155.7401 155.9341 156.2268 156.2726 156.7065 157.0855 157.2621 157.5300 157.9630 158.4909 158.7087 159.5622 159.6381 159.7689 160.4441 161.0263 161.7843 162.1861 163.1171 163.6507 163.7038 164.0588 164.4051 164.6310 165.0674 165.7364 165.9778 166.3698 167.2829 167.4541 167.6182 168.3318 168.5122 168.7440 169.2017 170.0775 170.7835 171.1139 172.2418 173.0880 174.2863 174.7430 174.9852 175.6193 176.4736 176.7027 177.3756 177.7260 178.3641 178.7817 179.2187 179.6605 180.1728 180.5282 181.6485 183.9344 184.7075 184.9809 185.1549 185.8380 186.0286 186.3512 186.8451 187.5235 187.6703 188.0302 188.1614 188.2423 188.6905 189.9245 190.1783 190.7444 191.1293 191.2743 191.3894 191.5267 191.9738 192.5419 193.8114 195.0360 195.0456 195.9775 197.2158 200.6800 201.0946 201.2591 202.9662 203.4372 204.3461 205.2607 205.5296 206.6846 207.9078 214.7011 216.7448 260.8286 264.5654 276.2656 615.9823 620.5108 632.3892 634.4353 634.7146 636.0993 637.5912 640.0486 641.4085 641.7559 644.4743 644.8018 645.6383 645.9168 648.0900 655.9211 885.7287 887.9008 893.2091 896.9331 906.9344 1191.9132 1199.2579 1200.6125 1207.4502 1208.0369 1208.9301 1214.0510 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 0.875124 -0.304082 -0.501799 -0.511075 -0.361323 -0.444837 -0.268766 -0.271843 -0.194281 -0.114962 -0.378307 -0.399397 -0.376849 -0.149009 0.345200 -0.079072 -0.227467 -0.019375 -0.199827 -0.126541 0.021966 0.347803 0.362653 -0.133475 0.385636 0.448448 -0.117913 -0.115563 0.150860 0.144098 0.209570 0.116564 0.115805 0.162040 0.163662 0.092514 0.111402 0.192147 0.117628 0.111759 0.091534 0.098708 0.124438 0.139361 0.117721 0.132498 0.116628 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 15.1249 8.3041 8.5018 8.5111 8.3613 8.4448 8.2688 8.2718 7.1943 7.1150 7.3783 7.3994 7.3768 6.1490 5.6548 6.0791 6.2275 6.0194 6.1998 6.1265 5.9780 5.6522 5.6373 6.1335 5.6144 5.5516 6.1179 6.1156 0.8491 0.8559 0.7904 0.8834 0.8842 0.8380 0.8363 0.9075 0.8886 0.8079 0.8824 0.8882 0.9085 0.9013 0.8756 0.8606 0.8823 0.8675 0.8834 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 0.8751 -0.3041 -0.5018 -0.5111 -0.3613 -0.4448 -0.2688 -0.2718 -0.1943 -0.1150 -0.3783 -0.3994 -0.3768 -0.1490 0.3452 -0.0791 -0.2275 -0.0194 -0.1998 -0.1265 0.0220 0.3478 0.3627 -0.1335 0.3856 0.4484 -0.1179 -0.1156 0.1509 0.1441 0.2096 0.1166 0.1158 0.1620 0.1637 0.0925 0.1114 0.1921 0.1176 0.1118 0.0915 0.0987 0.1244 0.1394 0.1177 0.1325 0.1166 5.8421 2.0811 1.9978 1.9774 1.9176 2.0763 2.1365 2.1369 3.0780 3.2043 2.9592 2.9136 2.9044 3.7755 3.8266 3.9403 3.8860 3.8570 3.9481 3.9217 3.8793 4.4354 4.2314 3.9208 4.2814 4.2306 3.8549 3.8448 1.0153 1.0037 1.0681 1.0062 0.9902 0.9895 0.9870 1.0061 1.0008 1.0176 0.9961 0.9908 0.9790 0.9899 0.9940 0.9984 0.9960 0.9941 0.9957 5.8421 2.0811 1.9978 1.9774 1.9176 2.0763 2.1365 2.1369 3.0780 3.2043 2.9592 2.9136 2.9044 3.7755 3.8266 3.9403 3.8860 3.8570 3.9481 3.9217 3.8793 4.4354 4.2314 3.9208 4.2814 4.2306 3.8549 3.8448 1.0153 1.0037 1.0681 1.0062 0.9902 0.9895 0.9870 1.0061 1.0008 1.0176 0.9961 0.9908 0.9790 0.9899 0.9940 0.9984 0.9960 0.9941 0.9957 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.8687 1.8562 0.9834 0.9580 1.1294 0.8822 0.9381 0.9368 1.9932 1.2681 0.8720 1.2611 0.8713 1.1701 0.8862 1.1097 1.1737 0.9304 1.4891 1.4363 1.3653 1.3564 0.1060 1.4780 1.3642 1.2889 1.3757 1.3150 1.4462 0.9583 1.4204 0.9853 0.9332 0.9970 0.9837 1.4097 0.9852 0.9722 0.9908 0.9882 0.9763 0.9777 0.9744 0.9774 0.9830 0.9829 0.9790 0.9805 0.9790 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 11 22 11 24 11 30 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 -0.029029990 -1781.779545017620 8.64109 -7.05623 1.58486 16.62072 -13.53393 3.08679 -14.08983 11.64461 -2.44522 4.24490 10.78968