Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O O O O N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 392.26209999999975 AuxInfo=1/0/N:20,21,27,28,18,17,19,26,15,24,25,14,16,23,22,10,12,13,11,9,8,4,5,2,6,7,3,1/E:(1,2)(3,4)(10,11)(17,18)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2,22.1,23.1,24.1,28.3/rA:46S3O1OO1O1OONNN2NN2N2C3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;;;;;s3s10;s14;s4s8s15;s15;s17;s10s18;s8;s8;s5s9s11;s11s12s13;s6s12;s7s13;s24s25;s6;s7;s17;s9;s19;s20;s20;s20;s21;s21;s21;s11;s26;s27;s27;s27;s28;s28;s28;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 1572 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 214 Dim 1131 ENuc 2993.8527952120 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 2.273e-05 Time for diagonalization 0.425 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.292 sec Total time needed 0.723 sec 16 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 392.26209999999975 AuxInfo=1/0/N:20,21,27,28,18,17,19,26,15,24,25,14,16,23,22,10,12,13,11,9,8,4,5,2,6,7,3,1/E:(1,2)(3,4)(10,11)(17,18)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2,22.1,23.1,24.1,28.3/rA:46S3O1OO1O1OONNN2NN2N2C3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;;;;;s3s10;s14;s4s8s15;s15;s17;s10s18;s8;s8;s5s9s11;s11s12s13;s6s12;s7s13;s24s25;s6;s7;s17;s9;s19;s20;s20;s20;s21;s21;s21;s11;s26;s27;s27;s27;s28;s28;s28;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "1-OCTANOL" 392.26209999999975 AuxInfo=1/0/N:20,21,27,28,18,17,19,26,15,24,25,14,16,23,22,10,12,13,11,9,8,4,5,2,6,7,3,1/E:(1,2)(3,4)(10,11)(17,18)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2,22.1,23.1,24.1,28.3/rA:46S3O1OO1O1OONNN2NN2N2C3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;;;;;s3s10;s14;s4s8s15;s15;s17;s10s18;s8;s8;s5s9s11;s11s12s13;s6s12;s7s13;s24s25;s6;s7;s17;s9;s19;s20;s20;s20;s21;s21;s21;s11;s26;s27;s27;s27;s28;s28;s28;s18;/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! ( 0.6s) GEPOL surface points 2121 GEPOL Volume 2782.4445 GEPOL Surface-area 1350.0889 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 1.1s -1760.68425651 2993.85279521 -4754.53705172 -8365.63134537 3611.09429365 -0.04270849 -3515.14741875 1754.46316223 2.00354587 107.000138707856 107.000138707856 214.000277415712 -145.098672943370 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2425.4624 -525.1808 -524.8403 -524.7694 -523.5967 -523.0290 -522.6159 -393.9079 -393.7547 -393.5529 -392.7838 -392.7679 -392.5672 -284.0913 -283.3075 -282.9489 -282.8775 -282.7906 -282.7308 -280.9967 -280.9479 -280.8717 -280.5293 -280.4768 -280.3323 -280.2077 -279.9423 -279.7221 -223.3472 -167.7202 -167.6574 -167.4372 -33.9808 -33.3856 -33.2114 -32.7788 -31.9659 -31.7684 -31.0950 -29.3651 -29.1189 -28.9722 -28.4808 -27.7507 -25.7635 -25.0901 -24.5091 -23.4566 -22.9674 -22.8012 -22.4275 -22.2449 -21.8219 -20.9340 -20.7719 -20.0938 -19.6567 -18.8916 -18.6796 -18.4225 -18.2375 -17.5109 -17.3518 -16.9966 -16.8108 -16.7338 -16.5671 -16.2937 -16.0684 -15.9395 -15.9202 -15.8283 -15.7299 -15.7034 -15.2994 -15.2120 -14.9930 -14.6790 -14.5031 -14.2895 -14.0330 -13.9193 -13.7915 -13.6436 -13.4944 -13.4470 -13.0661 -12.9613 -12.8616 -12.7576 -12.7464 -12.6208 -12.4455 -12.3401 -11.7906 -11.4077 -10.9982 -10.9132 -10.7428 -10.6271 -10.4351 -10.3027 -10.1552 -9.7642 -9.3163 -9.2223 -8.9088 0.7767 0.9825 1.4070 1.6322 1.7608 2.6624 2.8005 3.1295 3.4095 3.8008 3.8438 3.9326 4.1529 4.1858 4.4820 4.5871 4.6784 4.7505 4.8323 4.9137 5.0470 5.2269 5.2934 5.4293 5.4860 5.6211 5.7106 5.7816 5.8469 5.9852 6.1025 6.2226 6.2497 6.3597 6.6389 6.6408 6.9711 7.0152 7.1858 7.2782 7.4556 7.5143 7.5937 7.6206 7.7910 7.9722 8.1114 8.2098 8.3103 8.3145 8.4799 8.5676 8.7374 8.8162 8.8900 9.1170 9.3123 9.3483 9.5856 9.7130 9.7798 9.8708 10.0163 10.1785 10.2452 10.3939 10.5336 10.5962 10.6497 10.7117 10.7957 10.9689 11.0212 11.0867 11.1949 11.2812 11.4856 11.6251 11.6541 11.8198 11.9450 11.9790 12.0973 12.1897 12.2591 12.4050 12.4818 12.5836 12.6831 12.7732 12.9055 13.0873 13.1093 13.2782 13.3919 13.5216 13.5984 13.6340 13.7963 13.8614 13.9121 13.9270 14.0444 14.1429 14.1637 14.2013 14.4336 14.5540 14.5684 14.6592 14.7325 14.7579 14.9538 15.1057 15.2115 15.3097 15.3762 15.4192 15.5470 15.6063 15.8267 15.9875 16.0107 16.1819 16.3101 16.4452 16.5070 16.5799 16.6568 16.6986 16.8249 17.0219 17.1175 17.1501 17.2380 17.5142 17.6460 17.7178 17.9504 18.0833 18.2609 18.3200 18.4658 18.5990 18.7242 18.8324 19.0094 19.0380 19.1039 19.2025 19.4111 19.5002 19.6507 19.7330 19.8278 19.9552 20.1073 20.3111 20.3682 20.6270 20.6607 20.7936 20.8219 20.9547 21.0190 21.1210 21.3918 21.6404 21.6985 21.7787 21.8449 22.0577 22.2406 22.4062 22.4294 22.5012 22.6360 22.7919 22.8684 23.0892 23.2395 23.2931 23.7921 23.8541 24.0782 24.1647 24.4492 24.4783 24.5805 24.6752 24.9280 24.9926 25.0597 25.1183 25.4070 25.4760 25.7019 25.7900 26.1666 26.2044 26.2782 26.4853 26.6323 26.8694 26.9308 27.1595 27.2514 27.3886 27.4688 27.6694 27.7890 27.8994 27.9311 28.1553 28.1937 28.4933 28.8372 28.9221 28.9992 29.1523 29.3428 29.4398 29.5695 29.6558 29.8630 29.8846 30.1010 30.2071 30.2414 30.3506 30.4070 30.7322 30.8291 31.0159 31.1172 31.2715 31.4603 31.5351 31.5855 31.9390 32.0430 32.1965 32.2864 32.4150 32.5158 32.7165 32.7715 32.8180 33.1982 33.2923 33.4186 33.5379 33.6886 33.9269 34.0061 34.1466 34.4776 34.6818 34.7588 34.9458 35.0014 35.1878 35.6371 35.7179 35.8203 35.8954 36.0607 36.4166 36.7157 36.7967 37.1931 37.3322 37.4159 37.8302 37.8859 38.1596 38.1839 38.2995 38.5054 38.5522 38.6932 38.8134 38.9289 39.1919 39.4144 39.5782 39.7882 39.8484 39.8978 40.0704 40.1689 40.2294 40.4311 40.6500 40.7048 40.7182 40.9892 41.1378 41.2217 41.4872 41.6031 41.8288 41.8769 41.9417 42.0321 42.0922 42.1318 42.2637 42.4204 42.5316 42.6005 42.6985 42.8508 43.0171 43.2011 43.2987 43.4055 43.4175 43.7415 44.0412 44.1848 44.2486 44.3629 44.5573 44.7680 44.8232 44.9448 45.1554 45.3244 45.4860 45.7467 45.8080 45.9708 46.0844 46.2093 46.3014 46.4883 46.7033 46.7406 46.8774 47.1751 47.2677 47.3142 47.4597 47.7370 47.9573 48.0841 48.1785 48.4886 48.5578 48.7075 48.7326 48.9237 49.1726 49.2542 49.3384 49.5062 49.7260 49.8368 49.9662 50.0661 50.5133 50.6765 50.8001 50.9710 51.2009 51.3666 51.5465 51.8186 51.9726 52.3108 52.4469 52.8010 52.8819 53.0712 53.1680 53.3294 53.4105 53.4966 53.7095 53.9361 54.1028 54.3004 54.7988 54.9841 55.0637 55.2202 55.5592 55.7268 56.0083 56.3629 56.7628 57.0172 57.1335 57.1963 57.3291 57.4656 57.7886 57.9124 57.9767 58.0443 58.4548 58.7708 59.1380 59.3577 59.7580 59.9411 60.1663 60.4044 60.6472 60.8727 61.2681 61.3740 61.6276 61.9602 62.0475 62.0698 62.2457 62.5511 62.8268 63.2635 63.5335 63.7057 63.7846 64.1151 64.2941 64.6537 64.8888 65.0914 65.3431 65.3988 65.5265 65.7814 65.9575 66.1655 66.5418 66.9448 67.2238 67.5312 67.5498 67.7115 67.8966 68.0043 68.2229 68.5494 68.5829 68.8118 69.2189 69.5293 69.6669 69.8478 70.0287 70.3119 70.6364 70.7144 71.1553 71.3004 71.4525 71.9634 72.1989 72.4018 72.4657 72.6161 73.0668 73.1927 73.3772 73.6058 73.9477 74.6011 74.6318 74.7817 75.4200 75.4868 75.7436 76.0407 76.2132 76.3630 76.4847 76.6321 76.7363 77.1191 77.5203 77.7136 77.8355 77.8660 78.0282 78.1413 78.2309 78.3352 78.6240 78.7516 78.7932 78.8890 79.0219 79.1692 79.3607 79.6544 79.8120 79.9155 80.0935 80.1730 80.2177 80.4396 80.4669 80.7422 80.7757 80.9988 81.2769 81.4142 81.4929 81.5389 81.5804 81.8518 81.9467 81.9691 82.1310 82.2143 82.3320 82.4419 82.5632 82.6929 82.9646 83.0082 83.3011 83.3417 83.5537 83.6928 83.8325 83.8737 84.0085 84.0397 84.1397 84.2572 84.4259 84.5155 84.5946 84.7376 84.9681 85.0554 85.1547 85.3757 85.4578 85.5637 85.8691 85.8783 86.1470 86.2025 86.3916 86.5566 86.7579 86.7965 87.0678 87.2652 87.3181 87.3680 87.4961 87.6694 87.8176 87.9794 88.0522 88.1544 88.2621 88.3376 88.5463 88.6169 88.7631 88.8832 89.2714 89.3072 89.5879 89.6694 89.8869 90.1317 90.2181 90.4765 90.7198 90.8199 91.0357 91.4005 91.6327 91.6638 91.9592 92.0489 92.2583 92.3823 92.4673 92.5234 92.7043 92.7512 92.7920 92.8558 92.8979 93.1007 93.1878 93.3074 93.6887 93.7660 93.9557 94.0252 94.2635 94.4835 94.7401 94.8605 94.9854 95.0498 95.1422 95.3648 95.4163 95.6069 95.7184 95.7786 95.8487 95.9518 96.0610 96.2979 96.5706 96.6935 96.9215 97.0380 97.2917 97.4482 97.6133 97.7093 97.8038 97.9301 98.0550 98.2500 98.2579 98.4614 98.6536 98.8893 98.9552 99.2801 99.5535 99.7681 99.8969 100.1341 100.2842 100.3092 100.7105 100.8175 100.9101 101.1405 101.2503 101.3608 101.4152 101.5933 101.8951 102.1199 102.4572 102.6029 102.8395 103.0295 103.1116 103.4351 103.6093 103.8427 103.9368 104.1053 104.4553 104.5733 104.8034 104.8480 104.9719 105.1250 105.3821 105.7574 106.1153 106.1645 106.4821 106.5876 106.6321 106.6943 106.8179 106.9061 107.0519 107.3367 107.4464 107.6694 107.9595 108.0214 108.0753 108.3809 108.4949 108.6406 108.8119 109.1803 109.2592 109.4125 109.6174 109.9891 110.0702 110.3227 110.6686 111.1287 111.2006 111.3746 111.4885 111.8079 111.8366 111.9764 112.1285 112.3481 112.7445 112.8254 112.9058 112.9245 113.4878 113.5936 113.7153 114.0627 114.0983 114.1936 114.2642 114.6669 114.7270 114.8897 115.0200 115.1861 115.4111 115.5528 115.7667 115.9457 116.1800 116.3524 116.5328 116.6180 116.9531 117.1154 117.2064 117.3961 117.6969 117.9085 118.0822 118.1395 118.2553 118.5006 118.5533 118.7567 118.8258 119.1963 119.4786 119.6637 120.0562 120.5263 120.7856 120.8738 121.1210 121.2012 121.4439 121.6811 122.4890 122.7682 122.9297 123.1928 123.4881 123.7483 123.9052 124.2814 124.4057 124.5218 124.5864 124.9309 125.0954 125.4373 125.5597 125.8662 125.8873 126.1914 126.6540 126.7491 127.0977 127.2316 127.4083 127.6886 127.9152 128.4673 128.7114 128.8322 129.4524 129.6206 129.8873 130.0540 130.4243 130.5943 130.8040 130.8590 131.3754 131.5787 131.8079 132.1911 132.3526 132.7321 132.9157 133.0268 133.6520 133.7349 134.1225 134.7012 135.1875 135.3199 135.6077 135.6529 136.0526 136.3824 136.8311 136.8821 137.3515 137.4058 138.1115 138.4340 138.6411 138.7199 138.8228 138.9880 139.2945 139.4952 139.5236 139.6320 139.9909 140.2259 140.3944 140.4309 140.6974 140.9347 141.1852 141.2721 141.3710 141.5059 141.7138 141.9696 142.0277 142.2614 142.3788 142.4437 142.5768 142.7066 142.9462 143.1069 143.2491 143.3539 143.4195 143.6093 143.6231 143.8696 143.9522 144.1613 144.2649 144.5132 144.6189 144.8788 144.9801 145.2735 145.7796 145.8390 146.0566 146.0994 146.2452 146.4378 146.5968 146.7758 146.8132 146.9269 147.1424 147.3649 147.5696 147.7104 147.7235 148.1438 148.2124 148.5678 148.6942 148.9087 149.0629 149.1934 149.2870 149.5247 149.6027 149.9347 150.0390 150.2570 150.3768 150.5323 150.6327 151.0667 151.4859 152.0788 152.2904 152.5653 152.6315 152.7691 152.8575 153.1100 153.4455 153.5547 153.7656 154.1381 154.7332 154.7967 154.9956 155.0361 155.3143 155.6253 155.8979 155.9613 156.0512 156.1542 156.3019 156.8965 157.0318 157.1059 158.0778 158.2584 158.4631 158.8819 159.1155 159.9606 160.5941 160.6268 160.9580 161.3190 161.6670 162.2524 162.4645 163.2346 163.5204 163.6295 164.0213 164.3757 164.8781 165.0216 165.3723 166.5050 166.5959 167.2712 168.0021 168.3187 168.5908 169.3548 170.6093 170.8619 171.1747 172.4305 173.4957 173.7679 173.9314 175.5816 176.3237 176.4391 176.6341 176.6868 176.9477 178.2066 178.5509 180.0919 181.0465 181.4643 182.1014 182.7094 183.1298 183.7419 184.7677 184.8863 185.2050 185.9671 186.1935 186.5972 187.3276 188.1138 188.4470 188.5850 188.7745 188.9248 189.1275 190.1623 190.7603 191.0788 191.6273 192.2321 193.1314 194.7694 195.5427 195.8262 195.8568 197.6469 200.0055 201.1146 201.1719 201.4946 205.7643 207.1569 210.5410 214.4904 251.4867 257.0984 266.4835 576.4410 625.1057 630.1273 632.6586 635.2367 635.3193 637.9239 641.3972 643.4568 643.9955 645.6132 646.4117 646.7210 647.6750 648.0469 649.3754 887.8052 891.6344 892.1829 894.7934 901.7162 906.2748 1189.6602 1198.3291 1200.6175 1205.4886 1207.9863 1209.7514 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O O O O N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.688603 -0.529822 -0.297874 -0.510235 -0.461597 -0.289914 -0.291676 -0.084968 -0.219488 -0.380149 -0.146442 -0.432052 -0.426474 0.353389 -0.050172 0.293067 -0.112285 -0.170766 0.017984 -0.182944 -0.176932 0.369603 0.373708 0.422980 0.414206 -0.321914 -0.116475 -0.115777 0.149650 0.197442 0.148184 0.117104 0.121130 0.119717 0.102319 0.120156 0.111402 0.188962 0.145743 0.084676 0.118515 0.140607 0.131335 0.113251 0.113082 0.161142 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O O O O N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 15.3114 8.5298 8.2979 8.5102 8.4616 8.2899 8.2917 7.0850 7.2195 7.3801 7.1464 7.4321 7.4265 5.6466 6.0502 5.7069 6.1123 6.1708 5.9820 6.1829 6.1769 5.6304 5.6263 5.5770 5.5858 6.3219 6.1165 6.1158 0.8503 0.8026 0.8518 0.8829 0.8789 0.8803 0.8977 0.8798 0.8886 0.8110 0.8543 0.9153 0.8815 0.8594 0.8687 0.8867 0.8869 0.8389 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6886 -0.5298 -0.2979 -0.5102 -0.4616 -0.2899 -0.2917 -0.0850 -0.2195 -0.3801 -0.1464 -0.4321 -0.4265 0.3534 -0.0502 0.2931 -0.1123 -0.1708 0.0180 -0.1829 -0.1769 0.3696 0.3737 0.4230 0.4142 -0.3219 -0.1165 -0.1158 0.1497 0.1974 0.1482 0.1171 0.1211 0.1197 0.1023 0.1202 0.1114 0.1890 0.1457 0.0847 0.1185 0.1406 0.1313 0.1133 0.1131 0.1611 3.9393 1.9137 2.0548 1.9925 2.0575 2.1416 2.1307 3.1428 3.0900 2.9695 3.1705 2.9656 2.9655 3.9725 3.6892 4.1793 3.9776 3.8864 4.0396 3.8882 3.8888 4.4196 4.2520 3.9878 4.0250 3.9282 3.8500 3.8498 1.0046 1.0728 0.9928 0.9947 0.9949 0.9923 1.0177 0.9879 0.9921 1.0189 1.0161 1.0059 0.9933 0.9977 0.9936 0.9957 0.9958 0.9910 3.9393 1.9137 2.0548 1.9925 2.0575 2.1416 2.1307 3.1428 3.0900 2.9695 3.1705 2.9656 2.9655 3.9725 3.6892 4.1793 3.9776 3.8864 4.0396 3.8882 3.8888 4.4196 4.2520 3.9878 4.0250 3.9282 3.8500 3.8498 1.0046 1.0728 0.9928 0.9947 0.9949 0.9923 1.0177 0.9879 0.9921 1.0189 1.0161 1.0059 0.9933 0.9977 0.9936 0.9957 0.9958 0.9910 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.8052 0.8976 1.0115 1.0764 1.8643 1.9835 1.2002 0.8737 1.1982 0.8696 1.3484 0.9139 0.9093 1.1500 0.8874 1.3895 1.4573 1.1376 1.1221 0.9337 1.4336 1.2986 0.1065 1.5065 1.3345 1.3197 0.9257 1.4131 1.4008 0.9796 1.4452 0.9768 0.9743 0.9836 0.9734 0.9755 0.9819 0.9811 0.9759 1.3969 1.3743 0.9763 0.9773 0.9843 0.9801 0.9816 0.9783 0.9785 0 1 0 2 0 8 2 13 3 15 4 21 5 23 5 26 6 24 6 27 7 15 7 19 7 20 8 21 8 29 9 13 9 18 10 21 10 22 10 37 11 22 11 23 11 29 12 22 12 24 13 14 14 15 14 16 16 17 16 28 17 18 17 45 18 30 19 31 19 32 19 33 20 34 20 35 20 36 23 25 24 25 25 38 26 39 26 40 26 41 27 42 27 43 27 44 -0.025236116 -1760.709492627654 -13.53902 12.91045 -0.62857 8.16820 -6.80567 1.36252 1.02037 0.09019 1.11056 1.86679 4.74501