Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/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 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 192 Dim 1122 ENuc 2450.5413071596 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 7.457e-06 Time for diagonalization 0.422 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.341 sec Total time needed 0.773 sec 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/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" 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 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! ( 1.0s) GEPOL surface points 2374 GEPOL Volume 2769.5803 GEPOL Surface-area 1320.4252 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 1.7s -1513.52082612 2450.54130716 -3964.06213328 -6938.12077073 2974.05863745 -0.03051434 -3021.67208192 1508.15125580 2.00356037 96.000359261177 96.000359261177 192.000718522354 -124.303418387480 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.2501 -523.9053 -523.0361 -394.3309 -393.7226 -392.2467 -283.8718 -282.6418 -281.3770 -281.2729 -281.1676 -280.9276 -280.5663 -280.0943 -280.0053 -279.9483 -279.9421 -279.8116 -279.8060 -279.5991 -279.5581 -279.5210 -279.3313 -279.2820 -279.2025 -260.5508 -199.3831 -199.1564 -199.1495 -32.9839 -32.4893 -31.1421 -28.8897 -27.6047 -27.4289 -26.2711 -25.7764 -24.8272 -23.9813 -23.7711 -23.7502 -22.9591 -22.0926 -21.8899 -21.6324 -21.4318 -20.2991 -19.8961 -19.6093 -19.4314 -18.8551 -18.4924 -18.3188 -17.5359 -16.6979 -16.6415 -16.1416 -15.9058 -15.8193 -15.5872 -15.4169 -15.2145 -15.0650 -14.9120 -14.7375 -14.6694 -14.3728 -14.3115 -14.1243 -14.0241 -13.8790 -13.8512 -13.7312 -13.5375 -13.3004 -13.1514 -13.0985 -12.8349 -12.7746 -12.3475 -12.1972 -12.1771 -12.0594 -11.6990 -11.5474 -11.4507 -11.2673 -11.1514 -10.9983 -10.5477 -10.2727 -10.0750 -9.6762 -9.5447 -8.9796 -8.8201 1.4602 1.5348 1.8038 2.6093 2.9976 3.1170 3.4491 3.5384 3.6452 3.8414 4.0451 4.1688 4.4339 4.5085 4.6411 4.7559 4.7873 4.9099 5.0359 5.1497 5.2392 5.3195 5.5032 5.5866 5.6839 5.7143 5.8693 5.9506 6.0070 6.1505 6.2469 6.4471 6.4666 6.5087 6.6586 6.8378 6.9401 6.9876 7.1168 7.2074 7.3388 7.3795 7.4675 7.8455 7.9126 7.9742 8.0979 8.2762 8.3431 8.4232 8.4994 8.6521 8.6853 8.8389 8.8897 9.0333 9.2797 9.3171 9.3538 9.5363 9.6333 9.7222 9.8580 10.0184 10.1016 10.1578 10.4243 10.4642 10.5676 10.6698 10.7251 10.8212 11.0360 11.1051 11.2719 11.3662 11.4958 11.5489 11.6030 11.7269 11.7578 11.9078 11.9628 12.0491 12.3248 12.3638 12.4648 12.6240 12.7502 12.8456 12.9326 13.0401 13.0944 13.1335 13.2553 13.3871 13.4429 13.5600 13.6915 13.7653 13.8211 13.8552 14.0964 14.1437 14.1768 14.2035 14.3347 14.4298 14.5508 14.6770 14.8545 14.8771 14.9449 14.9762 15.0271 15.0822 15.1873 15.2160 15.4641 15.4860 15.6076 15.7530 15.7855 15.9485 15.9742 16.0916 16.1409 16.2894 16.4142 16.4675 16.5974 16.6049 16.7199 16.8828 16.9674 17.0083 17.2860 17.3011 17.3832 17.5257 17.7533 17.9209 18.1214 18.2144 18.3023 18.3431 18.4209 18.6638 18.8540 18.9171 19.1129 19.1751 19.2788 19.4379 19.6916 19.7350 19.9933 20.1539 20.3100 20.5616 20.6188 20.8089 20.8893 21.0267 21.2108 21.3145 21.4157 21.6493 21.7397 21.8731 22.1014 22.2181 22.4126 22.4699 22.6107 22.7420 22.8408 22.9825 23.1218 23.2778 23.5304 23.7412 23.8434 24.0501 24.0713 24.1511 24.4475 24.5074 24.6633 24.8130 24.9920 25.1226 25.2462 25.3950 25.7829 25.8357 25.9632 26.0497 26.2393 26.4606 26.5529 26.6428 26.9412 27.0820 27.4011 27.4958 27.6854 27.7096 28.0020 28.2608 28.3542 28.4716 28.5021 28.7286 28.8143 29.0943 29.1374 29.3498 29.4557 29.4879 29.6806 29.7058 29.8587 29.9168 30.1233 30.3131 30.3252 30.5475 30.7506 30.8700 30.9978 31.1781 31.2713 31.3361 31.4635 31.6091 31.7041 31.8882 31.9984 32.0465 32.3140 32.4958 32.5482 32.7514 32.8429 32.9334 33.0862 33.2016 33.2786 33.6295 33.8006 33.8624 33.9790 34.1819 34.4442 34.5614 34.5940 34.7861 34.9542 35.0799 35.1829 35.4158 35.5636 35.7058 35.9566 36.1606 36.2827 36.4474 36.5736 36.7820 36.8472 37.0717 37.1374 37.3753 37.5083 37.5236 37.7538 37.8638 37.8986 38.0844 38.2123 38.4167 38.5258 38.6762 38.8185 38.8752 39.0157 39.0524 39.1575 39.4072 39.5931 39.6528 39.7552 39.8278 39.9855 40.1327 40.2018 40.3565 40.4562 40.7381 40.8313 41.0152 41.1376 41.3441 41.3491 41.5787 41.7278 41.9299 42.1994 42.3215 42.4649 42.5421 42.7283 42.8924 43.0448 43.2543 43.3852 43.4320 43.5196 43.6337 43.6723 43.7311 43.8891 44.0044 44.1387 44.3809 44.4560 44.5484 44.7028 44.8026 44.8558 45.0173 45.1577 45.2189 45.3452 45.4496 45.7753 45.7940 45.8889 46.2049 46.5327 46.7099 46.7884 46.9056 47.0328 47.1752 47.2646 47.3561 47.5763 47.6406 47.8182 48.0179 48.2107 48.3011 48.6451 48.6821 48.7054 48.9540 49.0249 49.0984 49.4132 49.6023 49.7749 49.9620 50.0978 50.2692 50.3716 50.5887 50.8312 50.9615 51.2008 51.3355 51.4564 51.6990 51.8308 51.9788 52.0992 52.3322 52.4977 52.5920 52.8147 52.9320 53.1360 53.3071 53.3912 53.6305 53.8599 54.4266 54.4725 54.9185 55.0479 55.3672 55.5049 55.7059 55.7843 56.1102 56.5036 56.5811 56.9865 57.2013 57.3170 57.9947 58.0450 58.1455 58.2467 58.3253 58.5781 59.0483 59.0909 59.5643 59.6006 59.8295 59.9770 60.0591 60.2505 60.4523 60.6842 60.9618 61.2814 61.4494 61.7042 61.7775 62.1486 62.4629 62.7231 62.9157 62.9571 63.0170 63.3153 63.5806 63.7309 63.8082 64.2073 64.4010 64.5199 64.9688 65.1272 65.2913 65.3822 65.4900 65.6501 65.7871 65.9263 66.3606 66.5778 66.6761 67.0828 67.3473 67.5864 67.9504 68.0598 68.2677 68.4141 68.5336 68.7683 68.9846 69.3120 69.7243 70.0457 70.4884 70.9893 71.0781 71.5313 71.6159 71.8870 72.1787 72.6281 72.8502 73.0206 73.1873 73.5588 73.7749 73.9175 74.1511 74.2315 74.3597 74.7287 75.0968 75.2200 75.4650 75.6268 75.9139 76.1873 76.5800 76.7736 76.9102 76.9894 77.2415 77.3727 77.5780 77.6481 77.8400 77.8749 77.9484 78.1828 78.4036 78.5697 78.6449 78.8746 79.1088 79.3015 79.4449 79.5021 79.6324 79.6735 79.7175 79.9079 80.1036 80.2553 80.3690 80.4856 80.6962 80.7245 81.0066 81.2002 81.3276 81.3959 81.5259 81.8441 82.0366 82.2012 82.2633 82.3665 82.4677 82.5273 82.6700 82.8211 82.9450 83.1084 83.3838 83.4770 83.6164 83.7847 84.0682 84.0870 84.1696 84.2554 84.4227 84.6809 84.7352 84.8978 85.0610 85.2682 85.3057 85.4413 85.4588 85.6051 85.7917 85.9666 86.0731 86.2545 86.3376 86.5226 86.6333 86.9632 87.0900 87.2802 87.4612 87.4859 87.6484 87.7150 87.7783 87.9939 88.1538 88.3811 88.6081 88.6543 88.7812 88.8496 89.1657 89.2013 89.3965 89.5124 89.6313 89.6904 89.8504 89.9876 90.0549 90.1986 90.3886 90.5256 90.5822 90.8404 90.8798 91.0406 91.2024 91.4681 91.5142 91.6884 91.8413 91.9275 92.0292 92.1058 92.2322 92.3768 92.4915 92.5552 92.7050 92.7402 92.8454 93.0490 93.1880 93.3147 93.3938 93.5066 93.6958 93.8323 93.8830 94.1306 94.1558 94.5146 94.7465 94.8083 94.8551 94.9751 95.0709 95.2176 95.2566 95.4545 95.6245 95.7808 96.0201 96.2066 96.2808 96.4309 96.6910 96.8317 97.1143 97.1495 97.4074 97.5136 97.6094 97.7571 97.8701 97.8968 98.0034 98.2260 98.2906 98.3620 98.4288 98.6638 98.7603 98.9706 99.0897 99.1134 99.3060 99.3902 99.6623 99.7122 99.9741 100.1336 100.2067 100.4563 100.6733 100.7524 101.0226 101.2353 101.3772 101.5170 101.8279 101.9788 102.1248 102.3836 102.4444 102.7568 103.0073 103.4470 103.4967 103.6120 103.6846 103.9409 104.0855 104.1408 104.4058 104.5908 104.7479 104.7614 104.9635 104.9938 105.2592 105.3021 105.5285 105.6288 105.7617 105.9436 106.0278 106.1513 106.3971 106.4657 106.7387 106.9430 107.0323 107.1034 107.3905 107.5873 107.6071 107.8632 108.0689 108.1011 108.2497 108.5657 108.5910 108.8719 109.1093 109.1638 109.2961 109.4424 109.6407 109.7608 109.8510 110.0765 110.2905 110.4271 110.5678 110.8052 111.1775 111.2821 111.3012 111.5698 111.8099 111.9555 112.0817 112.2011 112.3850 112.4915 112.7822 112.8740 113.1244 113.3891 113.4726 113.7368 113.9076 114.0218 114.1522 114.2809 114.3829 114.5034 114.6410 114.6965 114.9432 115.0420 115.2433 115.4777 115.5160 115.6625 115.7435 115.8860 116.2624 116.3388 116.4425 116.5575 116.7676 116.8069 116.8732 117.0470 117.1854 117.2464 117.4025 117.5410 117.7067 117.9021 117.9420 118.1300 118.2144 118.4109 118.6998 118.8595 118.9516 118.9919 119.2476 119.5363 119.6407 119.7237 119.9353 120.1443 120.3309 120.4131 120.5468 120.7147 120.8980 121.0465 121.2762 121.4490 121.6984 121.7918 122.0247 122.1584 122.3880 122.7054 122.8270 122.9928 123.1529 123.3279 123.7138 123.8534 124.0823 124.5787 124.6481 124.7918 125.0240 125.6826 125.9428 126.1929 126.7414 126.8241 126.8891 127.1482 127.4893 127.5832 127.8893 128.1277 128.5314 128.5722 128.8266 129.0096 129.0684 129.4046 129.6394 129.9009 129.9380 130.1766 130.4403 130.5594 130.6636 131.0027 131.2575 131.4843 131.6489 131.9158 131.9448 131.9897 132.3497 132.4909 132.6313 132.9563 133.0498 133.2968 133.4104 133.7765 133.8341 133.9948 134.1336 134.3710 134.5638 134.7184 134.9290 135.1385 135.1902 135.5454 135.6926 135.8966 136.1208 136.3418 136.7930 136.9293 137.3004 137.4838 137.9103 138.1169 138.3609 138.4239 138.6697 138.8015 139.1131 139.3996 139.5133 139.8130 139.9769 140.1497 140.2927 140.3828 140.9231 141.1743 141.5496 141.6030 142.0493 142.3862 142.5688 142.6619 142.8799 143.4037 143.6222 144.0595 144.2139 144.2443 144.6643 144.6732 144.8275 145.3072 145.4496 145.6759 145.7688 146.0093 146.1765 146.3525 146.5468 146.7792 146.8997 147.0227 147.1300 147.6821 147.9307 147.9925 148.3084 148.3165 148.5910 148.7087 148.8240 148.9757 149.4258 149.7527 149.9763 150.1040 150.4522 150.5566 150.9006 150.9909 151.0851 151.4495 151.6699 151.7320 152.1871 152.4087 152.4876 152.6947 152.8852 153.0108 153.3539 153.5926 153.7929 154.0558 154.4009 154.7144 154.8257 155.1446 155.4488 155.5943 156.1397 156.1924 156.6419 156.8205 156.9282 157.1946 157.4124 157.5824 157.7959 158.0162 158.2458 158.5363 158.8367 159.0325 159.4396 159.7744 160.2931 160.3997 160.6214 160.6432 161.1777 161.4229 161.7345 162.0466 162.4888 163.0031 163.1524 163.6029 164.3399 165.0957 166.1521 167.6078 168.0966 169.4638 169.7672 170.9621 171.3654 171.5427 172.5854 175.8402 176.4581 177.4240 178.2867 178.8721 178.9794 184.1046 184.6569 188.8856 189.5317 191.3713 194.2237 196.1414 196.5879 198.7744 204.5556 206.1193 221.6357 222.9548 223.4867 227.2575 229.5286 294.8721 297.3632 312.4809 616.7125 626.5958 627.0063 627.4387 630.6033 633.9974 635.1136 637.0989 639.9319 640.6704 641.6570 644.6568 645.2097 646.8963 647.4768 647.5548 650.8556 651.6201 655.6549 711.6333 883.7931 902.8029 908.8071 1201.3560 1216.9464 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.105821 -0.364216 -0.452758 -0.058930 -0.031475 -0.372572 0.237492 0.154023 0.065828 -0.199635 -0.337290 -0.321828 -0.356479 -0.141492 0.369769 -0.086958 0.024058 -0.157419 0.030677 -0.187374 -0.208521 -0.119012 -0.145632 -0.153435 0.093540 0.081847 0.108799 0.088338 0.105946 0.113136 0.120009 0.111526 0.108310 0.099008 0.112561 0.105128 0.106524 0.108929 0.086297 0.085093 0.103798 0.088891 0.193810 0.169049 0.136404 0.139899 0.166010 0.142928 0.143222 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 Cl O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 17.1058 8.3642 8.4528 7.0589 7.0315 7.3726 5.7625 5.8460 5.9342 6.1996 6.3373 6.3218 6.3565 6.1415 5.6302 6.0870 5.9759 6.1574 5.9693 6.1874 6.2085 6.1190 6.1456 6.1534 5.9065 0.9182 0.8912 0.9117 0.8941 0.8869 0.8800 0.8885 0.8917 0.9010 0.8874 0.8949 0.8935 0.8911 0.9137 0.9149 0.8962 0.9111 0.8062 0.8310 0.8636 0.8601 0.8340 0.8571 0.8568 17.0000 8.0000 8.0000 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 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1058 -0.3642 -0.4528 -0.0589 -0.0315 -0.3726 0.2375 0.1540 0.0658 -0.1996 -0.3373 -0.3218 -0.3565 -0.1415 0.3698 -0.0870 0.0241 -0.1574 0.0307 -0.1874 -0.2085 -0.1190 -0.1456 -0.1534 0.0935 0.0818 0.1088 0.0883 0.1059 0.1131 0.1200 0.1115 0.1083 0.0990 0.1126 0.1051 0.1065 0.1089 0.0863 0.0851 0.1038 0.0889 0.1938 0.1690 0.1364 0.1399 0.1660 0.1429 0.1432 1.1991 1.9660 2.0573 3.1239 3.2572 3.1059 4.0808 3.9113 3.9194 3.8469 3.9579 3.9065 3.9327 3.8856 4.2542 3.8247 3.5692 3.9114 4.0321 3.9220 3.9879 4.0390 3.9881 3.9819 3.8250 1.0020 0.9937 1.0116 1.0094 1.0045 0.9993 1.0078 1.0152 1.0055 0.9993 1.0061 1.0023 1.0180 1.0137 1.0280 1.0052 1.0119 0.9802 1.0022 1.0059 1.0030 1.0017 1.0047 1.0046 1.1991 1.9660 2.0573 3.1239 3.2572 3.1059 4.0808 3.9113 3.9194 3.8469 3.9579 3.9065 3.9327 3.8856 4.2542 3.8247 3.5692 3.9114 4.0321 3.9220 3.9879 4.0390 3.9881 3.9819 3.8250 1.0020 0.9937 1.0116 1.0094 1.0045 0.9993 1.0078 1.0152 1.0055 0.9993 1.0061 1.0023 1.0180 1.0137 1.0280 1.0052 1.0119 0.9802 1.0022 1.0059 1.0030 1.0017 1.0047 1.0046 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9924 0.9573 0.9523 1.9228 0.8931 0.9118 1.3168 0.9669 1.0874 1.1980 1.7018 1.3443 0.9244 0.9806 0.9404 0.9339 0.9542 1.0013 0.9713 0.9157 1.0095 0.9924 0.9819 0.9861 0.9835 0.9918 0.9851 0.9845 0.9781 0.9903 0.9925 0.9172 1.0000 1.0213 0.8666 1.0094 1.0287 1.3208 1.3619 1.6815 0.9576 0.9650 1.4456 0.9982 1.4675 0.9889 0.9706 1.3838 0.9807 1.3644 0.9809 0 24 1 6 1 8 2 14 3 6 3 7 3 14 4 14 4 17 4 18 5 18 5 21 6 9 6 10 7 8 7 11 7 12 8 25 8 26 9 13 9 27 9 28 10 29 10 30 10 31 11 32 11 33 11 34 12 35 12 36 12 37 13 15 13 38 13 39 15 16 15 40 15 41 16 19 16 20 17 21 17 42 18 43 19 22 19 44 20 23 20 45 21 46 22 24 22 47 23 24 23 48 -0.029333236 -1513.550159352635 27.60144 -25.32963 2.27181 2.37394 -0.43115 1.94280 13.78881 -12.45399 1.33482 3.27373 8.32117