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 O N N N N N N 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 3 3 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 5 396.2507999999998 AuxInfo=1/0/N:23,18,27,28,21,26,17,16,24,25,15,19,22,20,11,13,14,12,10,9,5,6,2,3,7,8,4,1/E:(3,4)(9,10)(16,17)(23,24)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,21.1,22.1,23.1,24.1/rA:46SO1O1OO1O1OONNN2NN2N2C3C3C3CC3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s9;;;;s1s9;s15;s11s16;s9;s4s5s16;s6s10s12;s4;s12s13s14;s21;s7s13;s8s14;s24s25;s7;s8;s17;s10;s18;s18;s18;s21;s21;s23;s23;s23;s26;s27;s27;s27;s28;s28;s28;s12;/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 216 Dim 1131 ENuc 3090.8063614904 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 2.441e-05 Time for diagonalization 0.211 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.149 sec Total time needed 0.363 sec 16 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 396.2507999999998 AuxInfo=1/0/N:23,18,27,28,21,26,17,16,24,25,15,19,22,20,11,13,14,12,10,9,5,6,2,3,7,8,4,1/E:(3,4)(9,10)(16,17)(23,24)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,21.1,22.1,23.1,24.1/rA:46SO1O1OO1O1OONNN2NN2N2C3C3C3CC3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s9;;;;s1s9;s15;s11s16;s9;s4s5s16;s6s10s12;s4;s12s13s14;s21;s7s13;s8s14;s24s25;s7;s8;s17;s10;s18;s18;s18;s21;s21;s23;s23;s23;s26;s27;s27;s27;s28;s28;s28;s12;/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" 396.2507999999998 AuxInfo=1/0/N:23,18,27,28,21,26,17,16,24,25,15,19,22,20,11,13,14,12,10,9,5,6,2,3,7,8,4,1/E:(3,4)(9,10)(16,17)(23,24)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,21.1,22.1,23.1,24.1/rA:46SO1O1OO1O1OONNN2NN2N2C3C3C3CC3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s9;;;;s1s9;s15;s11s16;s9;s4s5s16;s6s10s12;s4;s12s13s14;s21;s7s13;s8s14;s24s25;s7;s8;s17;s10;s18;s18;s18;s21;s21;s23;s23;s23;s26;s27;s27;s27;s28;s28;s28;s12;/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! ( 0.3s) GEPOL surface points 1859 GEPOL Volume 2669.4665 GEPOL Surface-area 1328.3206 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.4s -1797.80305488 3090.80636149 -4888.60941637 -8610.89980830 3722.29039193 -0.03455143 -3589.18476763 1791.38171275 2.00358458 108.000017745515 108.000017745515 216.000035491030 -147.483425918374 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 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 -2426.9318 -524.8163 -524.8103 -524.7786 -523.8807 -523.8557 -523.1945 -523.1890 -395.5862 -393.9784 -393.9448 -393.5850 -392.7604 -392.5820 -284.2061 -283.6356 -283.3149 -282.9477 -282.8830 -281.9834 -281.1141 -280.9076 -280.8832 -280.7120 -280.5681 -280.5319 -279.7339 -279.2677 -224.5130 -168.8750 -168.8200 -168.7839 -34.4629 -33.7613 -33.3742 -33.2086 -32.9608 -32.8660 -31.3005 -31.1977 -31.1249 -29.2556 -28.6068 -27.7740 -26.7968 -25.9975 -25.0968 -24.3921 -23.4395 -23.0202 -22.7242 -22.2105 -21.8102 -21.4307 -20.7584 -20.3577 -20.0298 -19.0292 -18.8578 -18.6960 -18.3516 -17.9595 -17.6445 -17.2104 -16.9773 -16.8932 -16.6501 -16.5652 -16.3686 -16.2712 -15.9515 -15.8953 -15.8322 -15.7945 -15.6999 -15.4281 -15.1936 -14.9686 -14.8092 -14.6637 -14.6076 -14.0572 -14.0202 -13.7048 -13.5702 -13.2196 -13.1580 -12.8562 -12.7803 -12.7455 -12.6117 -12.5270 -12.4244 -12.3219 -11.9594 -11.8507 -11.7116 -11.5318 -11.1968 -11.0750 -10.9370 -10.7762 -10.4974 -10.4201 -10.3151 -10.0897 -9.9301 -8.9273 0.3993 1.0983 1.6398 2.0445 2.8517 3.1661 3.5941 3.7501 3.7955 3.9578 4.0332 4.2098 4.2520 4.4239 4.5752 4.7254 4.7529 4.8343 4.9535 5.0453 5.2138 5.2443 5.4025 5.4628 5.5184 5.5590 5.6343 5.7948 5.8362 5.8971 5.9250 6.1022 6.2458 6.3577 6.4852 6.5189 6.7894 6.9670 7.0570 7.2493 7.3898 7.4932 7.6242 7.8746 7.9293 8.0597 8.1254 8.2101 8.3010 8.4047 8.5388 8.6379 8.7739 8.8227 8.9794 9.1132 9.2612 9.3113 9.4677 9.6521 9.7314 9.8013 9.8618 10.0221 10.2450 10.3503 10.4739 10.5643 10.7282 10.7439 10.9287 11.0710 11.1725 11.3497 11.3928 11.7140 11.7198 11.8388 11.9621 12.0867 12.1772 12.2740 12.3862 12.6036 12.6223 12.7087 12.7948 12.8062 12.9652 13.0559 13.2328 13.2477 13.3202 13.4499 13.5110 13.6235 13.6641 13.7180 13.8928 13.9786 13.9846 14.1138 14.1815 14.3415 14.3648 14.4207 14.5742 14.6351 14.7243 14.8059 14.9453 15.0472 15.2027 15.2487 15.3211 15.3603 15.4215 15.5999 15.8790 15.9164 15.9866 16.2012 16.2509 16.3484 16.4167 16.5767 16.5856 16.7834 16.8610 17.0367 17.2673 17.3284 17.5050 17.6032 17.9502 18.0258 18.1021 18.1652 18.2553 18.5245 18.6567 18.7331 18.8586 18.9230 18.9413 18.9931 19.3111 19.4166 19.5279 19.7426 19.7718 19.8524 19.9624 20.0215 20.1415 20.3803 20.4767 20.6999 20.8499 20.9686 21.1492 21.2427 21.4167 21.5079 21.5710 21.6404 21.7073 21.8577 22.1699 22.2444 22.3514 22.5192 22.5454 22.7335 22.9317 23.0725 23.1863 23.3255 23.4893 23.5779 23.6308 23.8363 24.0040 24.1043 24.2983 24.5632 24.5791 24.8313 24.9782 25.1415 25.3126 25.4121 25.4543 25.5865 25.8483 26.0137 26.1188 26.3340 26.4333 26.6389 26.8605 27.0806 27.1873 27.2631 27.4858 27.5404 27.6702 27.7941 27.8423 27.9845 28.1526 28.2279 28.3898 28.5381 28.6051 28.7305 28.9872 29.1713 29.2132 29.3809 29.5152 29.5796 29.8140 29.8971 29.9637 30.1086 30.1929 30.3039 30.5473 30.7473 30.7747 31.0503 31.2548 31.4260 31.7243 31.8215 31.8819 32.0127 32.1773 32.2451 32.4321 32.7069 32.8136 33.0587 33.1538 33.3207 33.4276 33.5011 33.5751 33.7970 33.9294 34.1364 34.1467 34.6694 34.6796 34.7603 34.8883 35.0506 35.2715 35.4273 35.5417 35.7639 35.8673 36.2588 36.3810 36.5154 36.6707 36.9973 37.1157 37.3225 37.4153 37.7977 37.8771 38.1400 38.2178 38.3529 38.4542 38.6328 38.7019 38.8519 39.0794 39.3315 39.3738 39.7034 40.0043 40.1504 40.2529 40.3928 40.4800 40.6671 40.8348 40.9236 41.1010 41.1686 41.3181 41.4395 41.4892 41.6568 41.8677 41.9280 41.9850 42.1463 42.2463 42.4706 42.4867 42.7264 42.7781 42.8310 43.0277 43.1117 43.2963 43.3653 43.4971 43.6716 43.8489 43.9700 44.1839 44.2359 44.2712 44.3513 44.5446 44.6092 44.7619 44.8160 44.9851 45.0511 45.3566 45.5618 45.7565 45.8423 46.0217 46.1710 46.3203 46.3697 46.5169 46.7074 46.7841 47.0845 47.2348 47.6396 47.7675 47.8418 48.0610 48.0932 48.2952 48.5144 48.6145 48.7585 48.9326 49.1297 49.3373 49.7556 49.8877 50.4711 50.5681 50.6305 50.8762 51.1113 51.4890 51.5367 51.8197 51.9993 52.1629 52.5742 52.7759 52.8900 53.0484 53.2186 53.2889 53.4436 53.5871 53.7273 53.8833 54.0006 54.1012 54.5690 54.7258 55.1914 55.2175 55.4593 55.6953 56.0579 56.2842 56.5618 56.8090 56.9666 57.1308 57.1504 57.4470 57.5060 57.8778 58.0308 58.2033 58.4536 58.6252 58.7909 59.1160 59.4437 59.4594 59.9557 60.1625 60.2175 60.4422 60.7232 60.7614 61.1771 61.4844 61.6260 61.7094 62.0262 62.1819 62.6909 62.9003 62.9509 63.4796 63.5730 63.9109 64.0556 64.2803 64.6303 64.6759 64.9727 65.1354 65.4194 65.8931 65.9517 66.1902 66.2618 66.5736 66.7109 67.1202 67.4230 67.5920 67.7456 67.9479 68.0675 68.3331 68.5425 68.7929 69.0160 69.0893 69.3039 69.5165 69.7123 69.9636 70.3014 70.4183 70.4444 70.7479 71.0302 71.4175 71.8976 71.9584 72.1409 72.2818 72.4601 72.6355 72.7201 72.8418 72.9358 73.1889 73.6010 73.7064 73.9224 74.1955 74.5194 74.6131 74.8819 75.3089 75.6521 75.9674 76.0502 76.3800 76.4565 76.6033 76.9759 76.9843 77.4269 77.7756 77.9413 78.0716 78.3064 78.4150 78.6130 78.7412 78.7829 78.9567 79.0339 79.0647 79.1133 79.1627 79.3668 79.7168 79.7675 79.9148 80.0226 80.1726 80.2694 80.6222 80.7366 80.8987 80.9593 81.1265 81.1543 81.3721 81.5001 81.7545 81.7980 82.0461 82.2514 82.3249 82.4865 82.6046 82.7696 82.8858 82.9712 83.0876 83.1324 83.2608 83.4840 83.5281 83.7289 83.7991 83.8431 84.0125 84.0995 84.2620 84.3370 84.4383 84.5619 84.6858 85.0983 85.1040 85.3697 85.6015 85.8342 85.9933 86.0225 86.2401 86.3423 86.4335 86.5230 86.8381 86.9379 87.0261 87.1294 87.2023 87.2787 87.3850 87.5429 87.5822 87.7088 87.9973 88.0046 88.1560 88.2760 88.4068 88.4679 88.6226 88.7267 88.9115 89.1984 89.3274 89.5937 89.8616 89.9770 90.1293 90.3463 90.3812 90.6197 90.7467 90.8596 90.9985 91.4609 91.8440 91.9021 92.2085 92.2884 92.3754 92.4272 92.5778 92.6952 92.8161 92.8436 92.8847 93.0382 93.2043 93.2387 93.4547 93.5959 93.9026 93.9520 94.1187 94.2849 94.5194 94.5707 94.7895 95.0631 95.0819 95.2272 95.3045 95.4503 95.5988 95.7015 95.8898 96.1063 96.3831 96.5039 96.6981 96.8885 97.0563 97.2298 97.3453 97.4301 97.6099 97.7671 97.8380 97.8750 97.9167 97.9864 98.5078 98.5489 98.6781 98.7561 99.0508 99.0689 99.3550 99.5824 99.7529 100.0016 100.2196 100.2767 100.7045 101.0036 101.2761 101.4605 101.5906 101.7792 102.0774 102.3819 102.5798 102.6564 102.8110 102.8896 103.3197 103.4733 103.6534 103.7922 103.8469 104.1024 104.3293 104.3902 104.4811 104.6750 104.9426 105.0369 105.4990 105.5562 105.8116 105.8588 106.1613 106.3343 106.5012 106.5758 106.6641 106.7842 107.0093 107.2043 107.5638 107.6715 107.7624 108.0030 108.3697 108.4698 108.6174 108.8944 109.0555 109.1799 109.3243 109.4957 109.7103 109.9279 110.2709 110.4662 110.5325 110.7271 111.1269 111.2466 111.4688 111.7424 111.8136 111.9420 112.1447 112.2114 112.3469 112.5126 112.7688 112.9614 113.2696 113.2927 113.4687 113.7296 114.0007 114.0900 114.1587 114.2465 114.3681 114.4572 114.5676 114.8079 114.9131 115.0857 115.1548 115.2210 115.3353 115.5694 115.9123 116.2949 116.4953 116.5545 116.8494 117.0924 117.5142 117.6416 117.7841 118.0642 118.2650 118.3254 118.4996 118.8373 118.9063 119.1672 119.4667 119.6234 119.7114 120.0517 120.5830 120.9203 121.0877 121.3597 121.7482 121.8767 122.1912 122.3330 122.5676 122.8466 122.9890 123.1487 123.4672 123.9591 124.2256 124.5318 124.8743 125.0449 125.6419 125.8317 126.1975 126.3584 126.4666 126.6696 126.7382 126.9984 127.2358 127.8071 128.1432 128.2233 128.5673 128.6246 128.7889 129.1928 129.4132 129.4313 129.7208 129.8515 130.2042 130.6345 130.6960 131.2598 131.3636 132.5597 132.7291 132.8486 133.0632 133.2462 133.6812 133.7281 133.9716 134.2511 134.3280 134.6341 134.8377 135.0346 135.4731 135.5140 135.6525 135.6869 136.6683 136.7337 137.0113 137.4750 137.8269 137.9957 138.1980 138.3617 138.5731 138.7031 138.8971 139.5012 139.6096 139.8831 140.0649 140.1391 140.3943 140.4694 140.6705 140.7674 140.8509 141.1056 141.2230 141.5773 141.6677 141.8247 141.9475 142.0597 142.1305 142.4094 142.4432 142.5754 142.7084 142.8818 142.9930 143.1960 143.3340 143.4790 143.7030 143.8626 143.9507 144.0930 144.1869 144.2795 144.4196 144.5844 144.7241 144.8518 145.1479 145.3489 145.5879 146.0183 146.2513 146.3094 146.3849 146.7247 146.9577 147.1072 147.1673 147.5193 147.6350 147.7860 147.9660 148.1125 148.2453 148.4119 148.4844 148.5924 148.7878 148.9101 149.0267 149.1497 149.3314 149.5338 149.9834 150.2528 150.2737 150.5803 150.9072 151.1668 151.7987 151.8484 152.1246 152.5231 152.6176 152.6547 152.9128 153.0297 153.3051 153.4498 153.5706 153.7084 153.9125 153.9997 154.3981 154.5366 154.9858 155.0324 155.1859 155.4665 155.7443 155.8650 156.1325 156.2114 156.5201 156.6739 156.8499 157.0099 157.6122 157.9728 158.2936 158.7257 159.0458 159.3600 159.7052 160.0441 160.5571 160.9304 161.1565 161.6921 162.4656 163.5723 163.6844 164.0518 164.4946 164.8543 165.4629 166.0130 166.5644 167.3183 168.1250 168.2117 168.3015 168.5378 168.7748 170.6100 170.9213 172.2494 172.5012 172.6744 173.1862 173.4878 173.6825 174.6340 175.4016 176.3077 176.6883 176.9796 177.5226 177.6209 178.4049 178.5397 179.4173 179.7164 180.3191 181.8475 182.3550 183.5353 184.8603 184.9093 185.0788 185.7182 185.8997 186.0954 186.6509 186.9575 187.3413 187.8674 188.3367 188.5313 188.6174 188.9266 190.1228 191.0042 191.2061 191.4876 191.6848 193.1654 193.2611 194.0211 195.6667 196.1802 196.3107 197.0889 197.2172 200.6637 201.0808 201.1310 201.3545 205.4768 205.7667 206.5871 206.8016 207.1513 214.2706 216.6553 260.2200 264.5784 276.5807 619.0174 630.0249 630.1648 635.2965 637.3905 639.2725 640.0843 641.6391 644.0550 645.0549 645.6204 646.4879 646.6674 647.9320 649.4712 880.7801 887.9176 892.5652 894.9365 899.5431 906.5348 1192.6337 1198.9710 1200.1928 1201.8353 1207.9496 1209.6361 1209.6654 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 O N N N N N N 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 0.876339 -0.483316 -0.484092 -0.285882 -0.452053 -0.458294 -0.289568 -0.292302 0.188644 -0.197747 -0.316836 -0.137351 -0.419236 -0.425616 -0.112733 -0.081970 -0.061656 -0.153172 0.511558 0.366054 0.044429 0.366269 -0.257749 0.418915 0.414275 -0.327116 -0.126248 -0.115106 0.163141 0.224574 0.126848 0.131203 0.114851 0.089689 0.110847 0.090111 0.089518 0.096122 0.144343 0.138944 0.114393 0.110042 0.130688 0.113329 0.113056 0.189861 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 O N N N N N N 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 15.1237 8.4833 8.4841 8.2859 8.4521 8.4583 8.2896 8.2923 6.8114 7.1977 7.3168 7.1374 7.4192 7.4256 6.1127 6.0820 6.0617 6.1532 5.4884 5.6339 5.9556 5.6337 6.2577 5.5811 5.5857 6.3271 6.1262 6.1151 0.8369 0.7754 0.8732 0.8688 0.8851 0.9103 0.8892 0.9099 0.9105 0.9039 0.8557 0.8611 0.8856 0.8900 0.8693 0.8867 0.8869 0.8101 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 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 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 0.8763 -0.4833 -0.4841 -0.2859 -0.4521 -0.4583 -0.2896 -0.2923 0.1886 -0.1977 -0.3168 -0.1374 -0.4192 -0.4256 -0.1127 -0.0820 -0.0617 -0.1532 0.5116 0.3661 0.0444 0.3663 -0.2577 0.4189 0.4143 -0.3271 -0.1262 -0.1151 0.1631 0.2246 0.1268 0.1312 0.1149 0.0897 0.1108 0.0901 0.0895 0.0961 0.1443 0.1389 0.1144 0.1100 0.1307 0.1133 0.1131 0.1899 5.8954 2.0143 2.0176 2.1467 2.0332 2.0561 2.1397 2.1302 3.3662 3.0895 2.9003 3.1831 2.9676 2.9687 4.0654 3.6912 4.1074 3.8515 4.1066 4.4060 3.8372 4.2510 3.9186 3.9934 4.0253 3.9332 3.8444 3.8500 1.0084 1.0508 1.0005 0.9927 1.0102 1.0117 0.9959 1.0111 1.0049 1.0063 1.0169 0.9951 0.9933 0.9968 0.9940 0.9957 0.9956 1.0188 5.8954 2.0143 2.0176 2.1467 2.0332 2.0561 2.1397 2.1302 3.3662 3.0895 2.9003 3.1831 2.9676 2.9687 4.0654 3.6912 4.1074 3.8515 4.1066 4.4060 3.8372 4.2510 3.9186 3.9934 4.0253 3.9332 3.8444 3.8500 1.0084 1.0508 1.0005 0.9927 1.0102 1.0117 0.9959 1.0111 1.0049 1.0063 1.0169 0.9951 0.9933 0.9968 0.9940 0.9957 0.9956 1.0188 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.8885 1.8762 1.0197 0.9128 1.2463 0.8581 1.8446 1.9509 1.2052 0.8671 1.1976 0.8696 1.0784 1.3417 0.8844 1.1432 0.8758 0.1520 1.6299 1.1600 1.1070 0.9325 1.4411 1.2954 0.1030 1.5088 1.3347 1.3995 1.3349 0.9833 0.9643 0.9699 0.9689 0.9748 0.9528 0.9939 0.9813 0.9924 0.9867 0.9827 1.3924 1.3772 0.9779 0.9831 0.9799 0.9727 0.9819 0.9781 0.9785 0 1 0 2 0 9 0 14 3 18 3 20 4 18 5 19 6 23 6 26 7 24 7 27 8 10 8 14 8 17 9 19 9 29 10 14 10 16 11 19 11 21 11 45 12 21 12 23 12 29 13 21 13 24 14 15 15 16 15 18 16 28 17 30 17 31 17 32 20 22 20 33 20 34 22 35 22 36 22 37 23 25 24 25 25 38 26 39 26 40 26 41 27 42 27 43 27 44 -0.025695244 -1797.828750123927 -5.34154 3.56687 -1.77467 13.38123 -12.14300 1.23823 -6.65775 4.89051 -1.76724 2.79388 7.10149