Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 F F F 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 1 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 451.2500095999998 AuxInfo=1/0/N:30,31,29,20,21,28,18,19,26,27,17,22,25,24,23,2,3,4,12,15,16,14,13,8,9,5,6,10,11,7,1/E:(1,2)(9,10)(16,17,18)(20,21)(26,27)(28,29)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2,21.2,24.1,25.1,26.1,27.1/rA:45SFFFO1O1OO1O1OON2NNN2N2C3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s1;s1;;;;;;;s1;;;;s1s12;s17;s12;s18;s19s20;s7s8s18;s2s3s4s19;s9s13s14;s14s15s16;s10s15;s11s16;s26s27;s7;s10;s11;s20;s21;s14;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s13;/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 1675 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 238 Dim 1168 ENuc 3582.4599890381 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 1.787e-05 Time for diagonalization 0.545 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.295 sec Total time needed 0.844 sec 16 9 9 9 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 1 451.2500095999998 AuxInfo=1/0/N:30,31,29,20,21,28,18,19,26,27,17,22,25,24,23,2,3,4,12,15,16,14,13,8,9,5,6,10,11,7,1/E:(1,2)(9,10)(16,17,18)(20,21)(26,27)(28,29)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2,21.2,24.1,25.1,26.1,27.1/rA:45SFFFO1O1OO1O1OON2NNN2N2C3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s1;s1;;;;;;;s1;;;;s1s12;s17;s12;s18;s19s20;s7s8s18;s2s3s4s19;s9s13s14;s14s15s16;s10s15;s11s16;s26s27;s7;s10;s11;s20;s21;s14;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s13;/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" 451.2500095999998 AuxInfo=1/0/N:30,31,29,20,21,28,18,19,26,27,17,22,25,24,23,2,3,4,12,15,16,14,13,8,9,5,6,10,11,7,1/E:(1,2)(9,10)(16,17,18)(20,21)(26,27)(28,29)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2,21.2,24.1,25.1,26.1,27.1/rA:45SFFFO1O1OO1O1OON2NNN2N2C3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s1;s1;;;;;;;s1;;;;s1s12;s17;s12;s18;s19s20;s7s8s18;s2s3s4s19;s9s13s14;s14s15s16;s10s15;s11s16;s26s27;s7;s10;s11;s20;s21;s14;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM S F O N C H 2.4900 1.7300 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 1901 GEPOL Volume 2864.0679 GEPOL Surface-area 1412.4964 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.8s -2078.34845179 3582.45998904 -5660.80844083 -9984.92378697 4324.11534614 -0.04625185 -4149.59248193 2071.24403014 2.00343003 119.000034936630 119.000034936630 238.000069873261 -168.057478430344 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 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2426.7825 -675.7157 -675.6103 -675.6098 -525.2066 -524.8565 -524.7930 -523.9316 -523.9124 -523.5520 -523.2107 -394.0107 -393.9776 -393.6963 -392.8154 -392.6071 -286.8668 -284.2306 -283.9196 -283.3512 -282.9819 -282.9087 -282.3858 -281.9819 -281.3869 -281.0985 -281.0196 -280.9805 -280.8886 -280.8846 -279.7587 -224.4027 -168.7686 -168.6937 -168.6734 -39.5355 -37.0324 -36.9383 -34.4428 -34.1260 -33.4103 -33.2357 -32.8981 -31.6176 -31.2925 -31.1630 -30.6458 -29.2761 -28.6301 -27.8054 -26.5099 -25.9685 -25.1249 -23.8489 -23.4827 -23.2284 -22.7483 -22.2775 -21.9546 -21.3882 -21.3097 -20.3189 -19.9399 -19.5039 -19.4874 -19.2290 -19.1822 -18.8779 -18.5338 -18.2171 -17.9492 -17.5333 -17.1901 -17.0072 -16.8068 -16.6703 -16.4982 -16.3716 -16.2412 -16.1364 -16.0475 -15.9417 -15.9054 -15.8547 -15.8032 -15.5087 -15.2953 -15.2291 -14.8956 -14.7802 -14.7634 -14.6856 -14.4687 -14.3500 -14.2777 -14.0457 -13.8691 -13.7520 -13.1547 -12.8928 -12.7860 -12.7548 -12.6096 -12.5270 -12.4619 -12.2922 -12.1173 -11.7652 -11.5019 -11.3948 -11.2668 -11.0496 -10.9791 -10.8042 -10.7893 -10.4533 -10.3848 -10.3134 -8.9556 -0.0289 0.0438 1.0395 1.6174 2.3062 2.8593 3.1210 3.5579 3.6918 3.9213 4.0583 4.1549 4.1925 4.3249 4.4997 4.6156 4.6963 4.8071 4.9626 5.0702 5.2358 5.2564 5.4285 5.5365 5.5847 5.6388 5.7717 5.8428 5.9365 6.0310 6.1237 6.2339 6.3264 6.3519 6.6263 6.8682 7.0081 7.2585 7.2722 7.4229 7.5246 7.7193 7.8851 7.9197 8.0625 8.0932 8.1296 8.3252 8.4598 8.5532 8.6299 8.7138 8.9014 8.9572 9.0276 9.1075 9.2006 9.2713 9.3783 9.6292 9.6871 9.8173 9.9357 10.0443 10.0653 10.2509 10.3266 10.4223 10.5049 10.5662 10.6517 10.7518 10.8819 10.9263 11.0154 11.1701 11.4366 11.5579 11.6983 11.7376 11.9654 12.0105 12.0745 12.1993 12.2744 12.3597 12.5315 12.5669 12.6865 12.7322 12.9548 13.0219 13.1428 13.2375 13.3435 13.4765 13.5033 13.5824 13.7251 13.8616 14.0121 14.0242 14.1153 14.1782 14.2038 14.3554 14.5533 14.5766 14.6425 14.7469 14.7661 14.9023 15.0034 15.1445 15.2499 15.3384 15.5093 15.5301 15.7840 15.8121 15.9410 16.1028 16.1439 16.3088 16.4428 16.5271 16.5482 16.6786 16.8773 17.0188 17.1213 17.1274 17.3626 17.6723 17.7902 17.9054 18.0332 18.0552 18.3409 18.3773 18.4916 18.5628 18.7953 18.8838 18.9050 19.1130 19.1838 19.2497 19.4817 19.5333 19.5385 19.6409 19.9018 19.9581 20.1157 20.2145 20.4298 20.5485 20.5687 20.7089 20.7982 20.9799 21.1785 21.2746 21.3778 21.4956 21.5699 21.6433 21.7885 21.9884 22.0892 22.2590 22.3063 22.3711 22.5976 22.7819 22.8723 23.1479 23.2768 23.4007 23.4336 23.5683 23.6324 23.7072 23.9312 24.0713 24.2972 24.4565 24.6055 24.7051 24.8453 24.9271 25.0125 25.1710 25.2706 25.3393 25.4100 25.5174 25.6509 25.9058 26.2676 26.4906 26.5399 26.6099 26.7765 26.8798 26.9724 27.1157 27.1568 27.2950 27.4743 27.5193 27.8111 27.9572 28.0408 28.0612 28.1198 28.2581 28.4214 28.5401 28.7933 28.8592 28.9060 29.0758 29.2026 29.3185 29.4015 29.5226 29.7243 29.9269 29.9691 30.2208 30.3810 30.4600 30.5363 30.6214 30.9265 31.1205 31.1606 31.3409 31.5177 31.8565 32.0356 32.1216 32.3690 32.4924 32.5388 32.5885 32.8307 32.9803 33.1989 33.3384 33.4540 33.6933 33.7333 33.8829 34.2924 34.3453 34.5792 34.6307 34.7671 34.9940 35.1425 35.4496 35.5314 35.7130 35.8929 36.2704 36.5190 36.7712 36.9191 37.2173 37.2789 37.4595 37.7514 37.9516 38.2196 38.2695 38.3822 38.5023 38.5423 38.6196 38.8558 38.8991 39.1125 39.3641 39.5565 39.6664 39.9063 39.9990 40.1373 40.3546 40.5283 40.6826 40.7413 40.8680 41.0344 41.2151 41.3571 41.4810 41.6857 41.7792 41.8922 41.9357 42.0537 42.1394 42.3370 42.5214 42.6210 42.8294 42.9469 42.9814 43.0883 43.2625 43.3892 43.4473 43.6603 44.1540 44.2065 44.3196 44.4338 44.4938 44.7474 44.9812 45.0856 45.2855 45.3908 45.6698 45.7350 45.8859 46.0412 46.1423 46.2164 46.3010 46.5644 46.8711 46.9364 47.1769 47.2303 47.3827 47.5034 47.6310 47.7357 47.9677 48.1480 48.2706 48.3185 48.7081 49.0183 49.1282 49.2537 49.5333 49.7338 49.9829 50.1520 50.4077 50.7408 51.0670 51.1575 51.2876 51.3624 51.5415 51.8209 52.0870 52.4066 52.5442 52.8324 52.9711 53.0987 53.2617 53.3774 53.4365 53.6353 53.6374 53.7960 54.0497 54.0856 54.4536 54.8023 54.9746 55.1569 55.2735 55.2935 55.4707 55.9413 56.2117 56.6406 56.6608 57.0094 57.0505 57.1293 57.2561 57.2908 57.5018 57.7378 58.0997 58.2070 58.3543 58.7585 58.8729 58.9875 59.3877 59.6887 59.7980 59.9334 59.9949 60.2053 60.2321 60.4449 60.6750 61.0691 61.4745 61.6005 61.7784 61.9222 62.1921 62.4191 62.6682 62.8881 63.0974 63.3790 63.4753 63.7206 63.8724 64.3109 64.4531 64.6314 64.9960 65.1345 65.2606 65.4644 65.5209 65.7849 65.9641 66.3551 66.4724 66.5748 66.8578 67.1027 67.4246 67.5837 67.7468 67.8079 67.8408 68.0095 68.3182 68.5493 68.7090 68.8170 69.0019 69.4088 69.5251 69.7398 69.8179 70.0709 70.2989 70.6052 70.6860 70.8579 71.0850 71.4693 71.5740 71.7476 72.1669 72.3019 72.3700 72.4226 72.6028 73.2730 73.6862 73.8157 74.3220 74.3912 74.4197 75.0231 75.3842 75.4241 75.6930 76.2177 76.2681 76.3615 76.6321 76.8504 77.1176 77.3973 77.4713 77.5979 77.9543 78.0076 78.2700 78.4343 78.5047 78.6431 78.6834 78.7738 78.8428 78.9225 79.0769 79.3518 79.3824 79.5357 79.7842 79.9514 79.9957 80.2413 80.2883 80.4393 80.5719 80.9986 81.0099 81.2017 81.2128 81.3369 81.5674 81.6606 81.8555 81.9455 82.0169 82.3173 82.4406 82.5714 82.7766 82.8266 83.0540 83.1565 83.2059 83.4553 83.6532 83.7195 83.8482 83.8801 84.0636 84.1344 84.3166 84.3754 84.4033 84.5067 84.8663 84.9484 84.9972 85.0894 85.3542 85.4045 85.7134 85.8520 86.1096 86.1638 86.2312 86.3960 86.5712 86.6865 86.7748 86.8538 87.0932 87.2261 87.2913 87.4162 87.5807 87.6678 87.7308 87.8906 87.9378 88.0970 88.2023 88.2535 88.2683 88.4891 88.6806 88.8687 89.0222 89.0398 89.1555 89.4609 89.6116 89.7407 89.8964 89.9500 90.2070 90.3430 90.5372 90.7372 90.8421 90.9985 91.2851 91.4414 91.6700 91.7960 92.0928 92.1949 92.2780 92.3853 92.4412 92.5503 92.6847 92.7180 92.8634 92.9685 93.0425 93.1133 93.2002 93.3777 93.5678 93.8279 93.9727 94.1735 94.3048 94.4571 94.4906 94.8250 95.0232 95.1654 95.1789 95.2640 95.6138 95.7271 95.7826 95.9670 96.1154 96.2989 96.3995 96.6777 96.8345 96.8706 97.1135 97.1674 97.3410 97.5660 97.6904 97.7104 97.8870 98.1750 98.1896 98.4110 98.4675 98.6331 98.8595 99.0325 99.4672 99.4995 99.6448 99.7010 100.1598 100.3980 100.6491 101.1048 101.1980 101.3259 101.5243 101.7865 102.3236 102.3859 102.6156 102.7632 102.8808 102.9640 103.2081 103.3981 103.6770 103.6867 104.0047 104.3148 104.3805 104.5484 104.7007 105.0596 105.1074 105.3989 105.5870 105.7968 106.2314 106.4292 106.5301 106.6064 106.7764 107.0078 107.1056 107.3087 107.3289 107.8310 107.8734 108.1602 108.2582 108.4106 108.6749 108.7580 108.8296 109.0896 109.3974 109.4408 109.5625 109.7902 109.9355 110.0525 110.2074 110.4457 110.7639 110.9357 111.2146 111.3924 111.4802 111.6618 111.6886 111.9589 112.0774 112.2259 112.3668 112.4427 112.7091 112.9423 113.0446 113.4226 113.4734 113.8603 113.9280 113.9568 114.1142 114.2809 114.2937 114.6313 114.9146 114.9168 115.0813 115.1869 115.3218 115.9108 116.0919 116.3350 116.4027 116.6162 117.0676 117.4395 117.5493 117.7479 117.8279 118.0015 118.1080 118.1467 118.3588 118.9435 119.1119 119.2458 119.6096 120.0170 120.1237 120.4158 120.6178 121.1593 121.6172 121.8920 122.1692 122.4715 122.6845 122.8909 123.2995 123.7079 123.8578 124.1659 124.4500 124.5918 124.6721 124.7765 124.9906 125.5549 125.8127 125.8644 126.0291 126.4052 126.7331 126.8109 126.9558 127.7498 128.0709 128.1938 128.3973 128.6982 129.3184 129.4925 129.6011 129.6432 129.9866 130.6057 130.7358 131.0000 132.1008 132.2403 132.3921 132.7140 133.0717 133.4094 133.6386 133.7194 134.2754 134.6586 135.1171 135.5026 135.6249 135.6990 136.1555 136.4887 136.7513 137.0382 137.4002 137.7614 138.1043 138.5571 138.7578 138.8148 139.2260 139.4520 139.6324 139.9670 140.1602 140.2941 140.4494 140.7016 141.0005 141.1125 141.2756 141.4580 141.5109 141.5265 141.6981 141.9273 142.0177 142.0516 142.1971 142.3155 142.5356 142.7010 142.7418 142.8922 143.0542 143.2386 143.5606 143.6996 143.7599 143.9829 144.0290 144.2028 144.3102 144.4563 144.6395 144.8263 144.9329 145.8230 146.0749 146.0896 146.1603 146.2678 146.3328 146.4290 146.5516 146.8342 147.0022 147.1478 147.4981 147.6742 147.7589 147.9429 148.1595 148.4149 148.6256 148.6981 148.8040 149.0824 149.3289 149.7498 149.8399 150.2208 150.6383 151.1780 151.7278 151.9040 152.2509 152.4881 152.5365 152.8635 152.9773 153.4249 153.5403 153.6947 153.7172 153.9976 154.2848 154.5749 154.7949 154.8338 155.0173 155.1108 155.7876 155.9383 156.0424 156.1667 156.2850 156.7748 157.3658 158.0990 158.3519 159.3226 159.6573 160.5806 160.8480 161.0810 161.1580 162.4163 162.6204 163.4303 163.5879 163.7363 164.0578 164.1871 164.8207 165.4497 166.6072 167.3038 167.3791 168.2252 168.2801 168.4725 169.3212 170.5058 170.6826 170.9558 172.1704 172.4586 173.2499 173.6648 174.6971 175.0590 176.2351 176.4052 176.7012 177.0732 177.4672 178.0203 178.3494 178.8907 179.1130 180.2245 181.3194 181.8903 183.4710 184.4474 184.7629 184.8324 184.9986 185.6675 185.7149 186.1647 186.6691 187.2107 187.2922 187.4321 188.1183 188.2989 188.3920 188.4919 188.5313 188.6847 188.8081 188.9041 188.9697 189.0155 189.2568 189.4677 189.9626 190.5625 190.9616 191.2483 191.4326 191.6332 192.0734 192.3040 192.4360 193.0247 193.1120 194.3175 194.3646 195.1801 195.6752 195.8610 196.3626 196.6155 198.2521 200.9776 201.0678 201.3162 202.7574 203.1504 203.5811 204.5040 204.9272 205.7006 205.8701 206.9573 207.0322 209.2136 210.1070 213.0646 216.6576 227.5230 228.3771 228.6209 232.4413 232.8659 235.3263 238.7888 240.8765 241.5595 244.2700 245.8599 246.9603 247.4636 249.9693 251.3521 259.2280 265.7233 275.7644 617.4683 621.6609 626.0154 630.1684 631.1287 634.2572 635.2865 637.7550 641.0531 641.5781 643.9517 644.3240 645.4229 646.2779 647.5377 647.7413 887.9088 891.9891 892.4754 895.0719 906.5389 1192.2481 1197.9704 1199.1341 1200.4978 1206.6685 1207.8719 1209.5701 1556.9342 1559.0594 1561.8986 -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 F F F 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 0.869683 -0.169472 -0.167335 -0.172177 -0.493063 -0.476088 -0.262246 -0.405070 -0.447274 -0.288240 -0.291125 -0.308364 -0.194253 -0.133541 -0.428843 -0.424941 0.073379 0.050818 0.100105 -0.100654 -0.091514 0.416631 0.515772 0.344535 0.368167 0.421136 0.415370 -0.321628 -0.123087 -0.127584 -0.116172 0.160829 0.157649 0.191942 0.145460 0.123067 0.133200 0.121922 0.114007 0.138520 0.113908 0.113232 0.113854 0.131789 0.207695 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 F F F 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 15.1303 9.1695 9.1673 9.1722 8.4931 8.4761 8.2622 8.4051 8.4473 8.2882 8.2911 7.3084 7.1943 7.1335 7.4288 7.4249 5.9266 5.9492 5.8999 6.1007 6.0915 5.5834 5.4842 5.6555 5.6318 5.5789 5.5846 6.3216 6.1231 6.1276 6.1162 0.8392 0.8424 0.8081 0.8545 0.8769 0.8668 0.8781 0.8860 0.8615 0.8861 0.8868 0.8861 0.8682 0.7923 16.0000 9.0000 9.0000 9.0000 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 0.8697 -0.1695 -0.1673 -0.1722 -0.4931 -0.4761 -0.2622 -0.4051 -0.4473 -0.2882 -0.2911 -0.3084 -0.1943 -0.1335 -0.4288 -0.4249 0.0734 0.0508 0.1001 -0.1007 -0.0915 0.4166 0.5158 0.3445 0.3682 0.4211 0.4154 -0.3216 -0.1231 -0.1276 -0.1162 0.1608 0.1576 0.1919 0.1455 0.1231 0.1332 0.1219 0.1140 0.1385 0.1139 0.1132 0.1139 0.1318 0.2077 5.7867 1.1360 1.1344 1.1354 1.9931 2.0128 2.1534 2.0981 2.0642 2.1422 2.1321 3.0768 3.0889 3.1886 2.9764 2.9683 3.9586 3.7023 3.9048 4.0331 3.9508 4.1804 4.4780 4.4303 4.2472 3.9925 4.0236 3.9274 3.8490 3.8432 3.8487 1.0019 1.0017 1.0169 1.0162 0.9922 0.9935 0.9940 0.9950 0.9955 0.9921 0.9956 0.9957 0.9933 1.0762 5.7867 1.1360 1.1344 1.1354 1.9931 2.0128 2.1534 2.0981 2.0642 2.1422 2.1321 3.0768 3.0889 3.1886 2.9764 2.9683 3.9586 3.7023 3.9048 4.0331 3.9508 4.1804 4.4780 4.4303 4.2472 3.9925 4.0236 3.9274 3.8490 3.8432 3.8487 1.0019 1.0017 1.0169 1.0162 0.9922 0.9935 0.9940 0.9950 0.9955 0.9921 0.9956 0.9957 0.9933 1.0762 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.8384 1.8529 1.0344 0.8854 1.1410 1.1442 1.1353 1.2497 0.8631 1.9517 1.9738 1.2047 0.8711 1.1994 0.8691 1.4858 1.4257 1.1297 0.8808 1.1638 1.1108 0.9318 1.4333 1.2969 0.1182 1.5111 1.3315 1.3313 1.3931 0.9014 1.3926 1.0032 1.4380 0.9675 0.9618 1.3950 1.3743 0.9766 0.9790 0.9779 0.9774 0.9779 0.9822 0.9775 0.9783 0.9783 0.9814 0 4 0 5 0 12 0 16 1 22 2 22 3 22 6 21 6 28 7 21 8 23 9 25 9 29 10 26 10 30 11 16 11 18 12 23 12 44 13 23 13 24 13 33 14 24 14 25 14 44 15 24 15 26 16 17 17 19 17 21 18 20 18 22 19 20 19 31 20 32 25 27 26 27 27 34 28 35 28 36 28 37 29 38 29 39 29 40 30 41 30 42 30 43 -0.024203863 -2078.372655650315 3.29188 -2.43187 0.86001 15.21999 -17.39927 -2.17928 11.18769 -10.48757 0.70012 2.44520 6.21522