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 S O O O O O O O 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 2 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 5 380.2480999999998 AuxInfo=1/0/N:22,26,27,19,18,17,16,15,25,14,13,23,24,21,20,11,12,10,9,8,4,5,6,7,3,2,1/E:(2,3)(12,13)(16,17)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1,21.1,22.1/rA:45SOOO1O1OOO1NNN2N2C3C3C3C3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s1;;;;s2;s3s13;s13;s14;s15;s16s17;s3;s8s9s10;s10s11s12;s19;s6s11;s7s12;s23s24;s6;s7;s15;s16;s17;s18;s19;s19;s9;s10;s22;s22;s22;s25;s26;s26;s26;s27;s27;s27;/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 1523 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 1100 ENuc 2904.2465063445 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 7.184e-06 Time for diagonalization 0.446 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.250 sec Total time needed 0.699 sec 16 8 8 8 8 8 8 8 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 1 380.2480999999998 AuxInfo=1/0/N:22,26,27,19,18,17,16,15,25,14,13,23,24,21,20,11,12,10,9,8,4,5,6,7,3,2,1/E:(2,3)(12,13)(16,17)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1,21.1,22.1/rA:45SOOO1O1OOO1NNN2N2C3C3C3C3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s1;;;;s2;s3s13;s13;s14;s15;s16s17;s3;s8s9s10;s10s11s12;s19;s6s11;s7s12;s23s24;s6;s7;s15;s16;s17;s18;s19;s19;s9;s10;s22;s22;s22;s25;s26;s26;s26;s27;s27;s27;/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" 380.2480999999998 AuxInfo=1/0/N:22,26,27,19,18,17,16,15,25,14,13,23,24,21,20,11,12,10,9,8,4,5,6,7,3,2,1/E:(2,3)(12,13)(16,17)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1,21.1,22.1/rA:45SOOO1O1OOO1NNN2N2C3C3C3C3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s1;;;;s2;s3s13;s13;s14;s15;s16s17;s3;s8s9s10;s10s11s12;s19;s6s11;s7s12;s23s24;s6;s7;s15;s16;s17;s18;s19;s19;s9;s10;s22;s22;s22;s25;s26;s26;s26;s27;s27;s27;/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 1657 GEPOL Volume 2611.2469 GEPOL Surface-area 1272.9794 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.8s -1726.39325388 2904.24650634 -4630.63976022 -8141.18207088 3510.54231066 -0.03741726 -3446.49938822 1720.10613434 2.00365508 104.000155929256 104.000155929256 208.000311858512 -141.532633745507 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2427.5222 -525.5020 -524.8849 -524.8170 -524.4289 -524.0824 -524.0406 -523.1786 -394.0736 -394.0108 -392.8620 -392.6421 -284.2544 -283.3821 -283.0146 -282.9408 -281.6767 -281.5666 -281.0781 -280.9994 -280.9050 -279.9622 -279.8600 -279.7858 -279.7823 -279.6650 -279.3128 -225.0034 -169.3871 -169.3348 -169.2539 -35.3963 -33.4395 -33.2617 -32.9366 -32.8406 -32.2668 -31.5622 -31.1855 -29.3324 -28.6237 -27.8337 -26.8035 -25.1489 -24.5636 -24.0132 -23.4829 -23.2009 -22.6721 -22.2178 -21.7362 -20.9342 -20.7509 -20.1645 -19.4412 -19.1527 -18.9031 -18.7088 -18.3949 -17.6994 -17.4853 -17.2634 -16.9014 -16.8083 -16.6931 -16.4425 -16.3056 -16.1322 -15.9660 -15.8593 -15.8271 -15.6590 -15.2802 -15.1140 -14.7207 -14.7146 -14.6415 -14.1521 -14.0690 -13.8081 -13.4543 -13.4094 -13.2334 -13.1835 -12.8804 -12.8088 -12.7407 -12.5871 -12.5454 -12.5021 -12.4274 -12.2281 -11.8862 -11.7518 -11.6844 -11.4806 -11.0598 -10.9531 -10.8041 -10.4961 -10.3502 -9.4719 -8.9788 -8.5582 0.9747 1.4410 1.5766 1.9307 2.8100 2.9977 3.4363 3.6073 3.7512 3.9435 4.1545 4.3533 4.3767 4.5150 4.6044 4.7873 4.8389 5.0169 5.0612 5.1068 5.2414 5.3842 5.4913 5.5320 5.6174 5.6805 5.7472 5.8528 5.9711 6.0681 6.1829 6.3195 6.4134 6.4932 6.6167 6.8147 7.1692 7.2427 7.4767 7.5573 7.6522 7.7787 7.8135 7.9697 8.0618 8.2066 8.3520 8.4108 8.5138 8.6144 8.6662 8.6935 8.9539 8.9999 9.2065 9.3168 9.4148 9.6059 9.7384 9.8519 9.9746 10.1371 10.2692 10.3890 10.5119 10.5601 10.6674 10.8001 10.9150 10.9704 11.1224 11.2971 11.3424 11.5824 11.6425 11.8006 11.8961 12.0693 12.2065 12.2272 12.2760 12.4424 12.5140 12.5588 12.7986 12.8024 12.8637 13.0259 13.1383 13.2486 13.3367 13.3862 13.4818 13.5139 13.6208 13.7571 13.7877 13.8600 14.0375 14.0672 14.1830 14.2055 14.2833 14.3254 14.4920 14.6213 14.7413 14.7720 14.9508 15.0379 15.0631 15.2148 15.3435 15.4209 15.5612 15.5900 15.8774 15.9453 16.0086 16.1788 16.3802 16.4294 16.4657 16.5146 16.6186 16.7761 16.9531 17.1056 17.2825 17.4975 17.5605 17.7731 17.8690 17.9982 18.1879 18.2909 18.3746 18.5643 18.7994 18.8625 19.0920 19.1817 19.2277 19.4305 19.6054 19.7106 19.9053 19.9791 20.0912 20.1432 20.3052 20.5308 20.5403 20.7041 20.8018 20.9984 21.2206 21.3490 21.4509 21.5296 21.6454 21.7848 21.8172 22.0357 22.2224 22.3644 22.5607 22.6569 22.7918 22.9864 23.0569 23.2004 23.2398 23.4876 23.6202 23.8078 24.0036 24.1302 24.2254 24.3196 24.5326 24.7236 24.7766 24.8647 25.0364 25.2105 25.3378 25.4195 25.4840 25.5209 25.7891 26.0799 26.1287 26.4508 26.5510 26.6769 26.8163 27.0652 27.2145 27.2504 27.5543 27.6076 27.7903 27.9555 28.0362 28.1201 28.2374 28.3328 28.4685 28.5794 28.7007 28.8079 28.9582 29.2280 29.2770 29.3859 29.5729 29.6143 29.7792 29.9181 30.0630 30.1559 30.2906 30.4111 30.6061 30.7491 30.9695 31.1659 31.3020 31.5466 31.6536 31.9354 32.0706 32.2361 32.4497 32.6551 32.8146 32.8466 33.1102 33.1867 33.2975 33.3267 33.5252 33.8723 33.9248 33.9708 34.3025 34.5102 34.6921 34.7581 34.8534 35.1948 35.4353 35.5494 35.7454 35.8151 35.9837 36.0734 36.5813 36.7185 36.8764 37.0898 37.1839 37.3377 37.6315 37.7842 37.9711 38.0717 38.2775 38.3021 38.5572 38.6445 38.6921 38.8459 38.9758 39.2127 39.4487 39.5477 39.6028 39.7692 39.8992 39.9875 40.1614 40.2836 40.6225 40.7132 40.8441 40.9927 41.2534 41.4868 41.5179 41.5921 41.7182 41.8085 41.9825 42.1630 42.1989 42.2297 42.3025 42.4697 42.6756 42.8770 43.0703 43.1164 43.1709 43.2608 43.3201 43.4553 43.7184 43.8995 43.9344 44.1934 44.3436 44.4062 44.4939 44.5856 44.7946 44.9045 45.2893 45.4266 45.4764 45.6532 45.8394 46.1264 46.2826 46.4291 46.6138 46.7489 46.8615 46.9167 47.2516 47.4525 47.4616 47.7529 47.8916 48.0925 48.1707 48.4199 48.6020 48.8873 49.0418 49.1274 49.2388 49.5412 49.7393 49.8207 49.8726 50.1325 50.3670 50.6528 50.8419 51.2254 51.3964 51.6759 51.8884 51.9032 52.5325 52.7992 52.8694 52.9941 53.2554 53.3017 53.4419 53.5517 53.7231 53.8849 54.1885 54.2642 54.3603 55.2065 55.2362 55.5801 55.8848 56.2146 56.4644 56.7512 57.0313 57.0627 57.1833 57.3616 57.4568 57.6159 57.8136 58.0965 58.2867 58.7053 58.8245 59.1083 59.1585 59.3560 59.6902 59.8140 59.9418 60.1158 60.3445 60.6793 60.9729 61.4459 61.6244 61.7421 62.0235 62.3824 62.6817 62.8334 63.0199 63.1836 63.4191 63.6401 63.8190 63.9716 64.1221 64.2588 64.8131 65.0384 65.1891 65.4211 65.9364 65.9538 66.0738 66.6339 66.8202 67.0734 67.4723 67.5927 67.6242 67.7691 68.0974 68.2234 68.3347 68.6550 68.7378 68.8525 69.2264 69.4550 69.5909 69.6316 69.8016 70.1853 70.4789 70.6887 70.9417 71.1545 71.6209 71.7978 72.2304 72.3674 72.5252 72.8057 73.2636 73.2848 73.4849 73.7913 73.9130 74.0748 74.3905 74.7558 75.1281 75.1606 75.7066 75.9388 76.1432 76.3227 76.4169 76.5923 76.8360 77.1786 77.2332 77.3281 77.7430 77.9000 78.1380 78.2471 78.5105 78.5435 78.6773 78.7243 78.9139 79.0339 79.1482 79.3299 79.5231 79.7398 79.9911 80.0775 80.2511 80.2536 80.3331 80.4039 80.4954 80.7435 80.8770 80.9874 81.2700 81.3049 81.4789 81.7311 81.8591 81.9331 82.1223 82.1457 82.4024 82.5086 82.7739 82.7920 82.9731 83.0695 83.1871 83.2645 83.6368 83.7077 83.8531 83.9157 84.0089 84.1497 84.3039 84.3700 84.4519 84.5027 84.7399 84.9570 85.0038 85.3168 85.4892 85.5909 85.7562 85.9210 86.0126 86.0964 86.2932 86.4564 86.4851 86.7286 86.7900 86.8637 86.9950 87.1332 87.2709 87.4321 87.5740 87.7329 87.7589 87.9874 88.1198 88.3135 88.3934 88.4531 88.5163 88.5895 88.7918 88.9353 89.3416 89.3860 89.6615 89.8790 89.9511 90.1391 90.2252 90.3883 90.6202 90.7325 91.1209 91.1795 91.4001 91.4678 91.6356 91.7874 92.2106 92.3051 92.4982 92.5686 92.6559 92.6902 92.8055 92.9310 92.9988 93.1347 93.3081 93.4071 93.6533 93.8304 93.9458 94.0510 94.2124 94.3026 94.5294 94.6590 94.9101 95.0401 95.0672 95.1730 95.4581 95.6420 95.6804 95.8792 96.1800 96.3291 96.5927 96.6941 96.8051 97.1145 97.2729 97.4789 97.5336 97.6395 97.7787 97.8577 97.9561 98.1859 98.2154 98.3595 98.5060 98.7395 98.9450 99.2440 99.3938 99.5212 99.8935 100.0281 100.2876 100.4996 100.8267 101.0171 101.2009 101.3783 101.5537 101.7380 102.0382 102.2173 102.5016 102.8316 102.9450 103.1785 103.4420 103.6043 103.9352 104.0139 104.4189 104.4353 104.5078 104.5903 104.7658 105.0303 105.1574 105.1973 105.4187 105.7698 105.9867 106.1828 106.2733 106.4311 106.5410 106.5756 106.7652 106.8037 107.0572 107.1402 107.2778 107.3798 107.8696 108.0104 108.1505 108.3714 108.7862 108.9227 109.1215 109.3166 109.3599 109.5363 109.9064 110.0300 110.2203 110.4666 110.8216 111.0856 111.2124 111.3000 111.5690 111.7903 111.9891 112.0158 112.2035 112.4320 112.5415 112.8812 112.9042 113.0639 113.4952 113.7267 113.8280 113.9487 114.0624 114.2618 114.2870 114.6942 114.7452 114.8529 114.9897 115.1056 115.3380 115.4148 115.8011 116.0935 116.2404 116.2902 116.6146 116.7018 116.9351 117.1263 117.4217 117.6274 117.6911 117.8531 118.0276 118.0966 118.1586 118.3501 118.7221 119.1008 119.3148 119.5066 119.8660 120.0297 120.0955 120.4141 120.5600 120.7626 120.9461 121.1540 121.2912 122.3750 122.5683 122.8584 122.9902 123.3430 123.4730 123.6033 123.9705 124.3024 124.5937 124.7933 125.0863 125.5829 125.8090 126.1368 126.1922 126.3756 126.6110 126.6224 126.8704 127.6412 127.6914 127.8760 127.8849 128.2518 128.6928 129.2630 129.4147 129.5716 129.7767 129.8813 130.0878 130.4183 130.8368 130.8669 131.0151 131.1255 131.6117 132.1675 132.2969 132.6827 132.8615 132.9817 133.4450 133.6020 133.6582 133.7058 134.0652 134.5723 134.7582 135.3815 135.4999 135.6651 136.0182 136.6276 136.7094 136.7700 137.0313 137.1595 137.6748 137.8863 138.4921 138.6665 138.9432 139.0858 139.4413 139.5497 139.9846 140.2214 140.4419 140.6740 140.8420 141.0367 141.2289 141.3801 141.4505 141.5946 141.6590 141.8005 141.9131 142.0445 142.1300 142.3880 142.4600 142.6809 142.8318 143.2302 143.2653 143.4157 143.6552 143.7427 143.9152 144.1474 144.4133 144.5785 144.6682 144.9390 145.0897 145.6949 145.9779 145.9880 146.1785 146.2497 146.3739 146.4195 146.6643 146.8768 147.0506 147.4447 147.5432 147.6054 148.0429 148.3000 148.4192 148.5848 148.6840 148.8778 148.9774 149.1152 149.2012 149.5235 149.9063 149.9488 150.2052 150.2601 150.6672 151.2416 151.4634 151.5734 151.8036 152.1215 152.4041 152.7371 152.9229 153.1393 153.2741 153.6756 153.7879 154.0314 154.2062 154.5180 154.6805 154.9471 155.0138 155.1365 155.4626 155.9313 156.0666 156.1010 156.2331 156.4380 156.7636 157.2233 157.8626 158.2533 159.0999 159.6963 159.9285 160.3664 160.8047 161.1854 161.3885 162.4257 163.0188 163.4342 163.6629 163.8009 164.0399 164.5479 164.8150 165.5561 166.0057 166.5141 167.4749 168.2893 168.3455 168.5083 169.3640 170.4130 170.7359 171.3413 172.2735 172.6791 173.7484 173.8505 174.9263 175.1232 175.9296 176.4157 176.7012 177.3884 178.0790 178.7109 179.2644 179.9660 180.5714 180.9060 181.9702 183.3822 184.4193 184.7505 184.8301 185.0028 185.2241 185.9445 186.9003 187.1320 187.3474 187.8401 188.3962 188.5435 188.9188 189.3857 189.7214 189.8099 190.4151 191.0162 191.0451 191.4388 191.9436 193.0446 193.2510 194.8641 195.6784 196.4384 197.2009 200.0525 201.0614 201.2165 202.1228 204.3330 205.6992 207.0457 208.8702 212.9603 214.5288 219.3751 259.5076 264.1177 276.2585 618.6028 624.3434 630.2427 631.4896 633.5626 634.6821 635.2690 635.9816 640.5414 641.4502 643.9802 645.4194 646.2162 647.0597 647.8439 656.4074 888.2818 892.6784 895.3092 906.6646 1190.3062 1197.1872 1200.4692 1205.6083 1207.8896 1209.6049 1215.8068 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 S O O O O O O O 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 0.914598 -0.294600 -0.316373 -0.449769 -0.479080 -0.287459 -0.289620 -0.421674 -0.176691 -0.119619 -0.424811 -0.423521 0.135828 0.279731 -0.127132 -0.197137 -0.188728 -0.174931 0.022296 0.296975 0.359009 -0.260184 0.419251 0.410721 -0.315363 -0.129567 -0.116906 0.143317 0.142939 0.159227 0.160137 0.106412 0.114566 0.208080 0.191967 0.061422 0.095558 0.098095 0.145320 0.138991 0.112547 0.116147 0.132458 0.113863 0.113712 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 S O O O O O O O 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 15.0854 8.2946 8.3164 8.4498 8.4791 8.2875 8.2896 8.4217 7.1767 7.1196 7.4248 7.4235 5.8642 5.7203 6.1271 6.1971 6.1887 6.1749 5.9777 5.7030 5.6410 6.2602 5.5807 5.5893 6.3154 6.1296 6.1169 0.8567 0.8571 0.8408 0.8399 0.8936 0.8854 0.7919 0.8080 0.9386 0.9044 0.9019 0.8547 0.8610 0.8875 0.8839 0.8675 0.8861 0.8863 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 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 0.9146 -0.2946 -0.3164 -0.4498 -0.4791 -0.2875 -0.2896 -0.4217 -0.1767 -0.1196 -0.4248 -0.4235 0.1358 0.2797 -0.1271 -0.1971 -0.1887 -0.1749 0.0223 0.2970 0.3590 -0.2602 0.4193 0.4107 -0.3154 -0.1296 -0.1169 0.1433 0.1429 0.1592 0.1601 0.1064 0.1146 0.2081 0.1920 0.0614 0.0956 0.0981 0.1453 0.1390 0.1125 0.1161 0.1325 0.1139 0.1137 6.0736 2.0620 2.0761 2.0308 2.0297 2.1431 2.1339 2.0861 3.0741 3.1629 2.9568 2.9743 3.7894 3.8847 3.9999 3.8799 3.9091 3.9412 3.8003 4.4494 4.2267 3.9767 3.9932 4.0311 3.9272 3.8463 3.8489 1.0052 1.0072 0.9890 0.9891 0.9888 0.9880 1.0780 1.0176 1.0062 1.0044 1.0068 1.0163 0.9961 0.9958 0.9890 0.9932 0.9955 0.9957 6.0736 2.0620 2.0761 2.0308 2.0297 2.1431 2.1339 2.0861 3.0741 3.1629 2.9568 2.9743 3.7894 3.8847 3.9999 3.8799 3.9091 3.9412 3.8003 4.4494 4.2267 3.9767 3.9932 4.0311 3.9272 3.8463 3.8489 1.0052 1.0072 0.9890 0.9891 0.9888 0.9880 1.0780 1.0176 1.0062 1.0044 1.0068 1.0163 0.9961 0.9958 0.9890 0.9932 0.9955 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 1.0887 1.8929 1.9156 1.0377 0.7855 1.1314 0.8686 1.2055 0.8712 1.2016 0.8687 2.0138 1.1189 0.8730 1.1468 1.1101 0.9319 1.4101 1.2933 0.1263 1.5197 1.3288 1.3250 1.4739 1.3445 1.3964 0.9799 1.4165 0.9686 1.4347 0.9833 0.9755 0.9662 0.9818 0.9732 0.9908 0.9956 0.9943 1.3971 1.3754 0.9754 0.9823 0.9790 0.9773 0.9813 0.9784 0.9778 0 1 0 3 0 4 0 8 1 12 2 13 2 18 5 22 5 25 6 23 6 26 7 19 8 19 8 33 9 19 9 20 9 34 10 20 10 22 10 33 11 20 11 23 12 13 12 14 13 15 14 16 14 27 15 17 15 28 16 17 16 29 17 30 18 21 18 31 18 32 21 35 21 36 21 37 22 24 23 24 24 38 25 39 25 40 25 41 26 42 26 43 26 44 -0.025478902 -1726.418732777976 -12.52373 9.47464 -3.04909 -12.45359 10.60188 -1.85171 -7.87471 7.19560 -0.67910 3.63139 9.23025