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 2391.0654529700 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 7.952e-06 Time for diagonalization 0.458 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.350 sec Total time needed 0.817 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! ( 0.7s) GEPOL surface points 2065 GEPOL Volume 2725.3860 GEPOL Surface-area 1328.0600 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 1.2s -1513.52175549 2391.06545297 -3904.58720846 -6818.66632042 2914.07911197 -0.03146326 -3021.68163231 1508.15987683 2.00355525 96.000445291993 96.000445291993 192.000890583986 -124.305842539433 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 -2765.2615 -523.8783 -523.0907 -394.3309 -393.8687 -392.2293 -283.9359 -282.5098 -281.3982 -281.3880 -281.3091 -280.9740 -280.5181 -280.0831 -280.0291 -279.9593 -279.9557 -279.8254 -279.8198 -279.5623 -279.5544 -279.4656 -279.4390 -279.3631 -279.2776 -260.5623 -199.3944 -199.1679 -199.1611 -33.0146 -32.4376 -31.1670 -29.0375 -27.6174 -27.4050 -26.2592 -25.8399 -24.8841 -24.0864 -23.7802 -23.7233 -23.1544 -22.1721 -21.8801 -21.5702 -21.3580 -20.2345 -19.8749 -19.6361 -19.4934 -18.9067 -18.7381 -18.4704 -17.4354 -16.8667 -16.5430 -16.1763 -16.0567 -15.7593 -15.5824 -15.2550 -15.1901 -15.1020 -15.0367 -14.7860 -14.7304 -14.4302 -14.3309 -14.1710 -14.0121 -13.9480 -13.8714 -13.6472 -13.5661 -13.3283 -13.1105 -12.9993 -12.8408 -12.7630 -12.5093 -12.3802 -12.2454 -12.0776 -11.6606 -11.5654 -11.4709 -11.4533 -11.1636 -11.1415 -10.5145 -10.1884 -10.0494 -9.6485 -9.5644 -9.0174 -8.8251 1.4757 1.5389 1.9229 2.4817 2.8828 3.2032 3.4288 3.5981 3.6427 3.8135 4.1449 4.4100 4.4946 4.5389 4.5676 4.6869 4.8233 4.9238 5.0166 5.1165 5.3079 5.3240 5.4735 5.5765 5.7398 5.8330 5.8622 5.9402 6.0465 6.1348 6.2265 6.2792 6.4311 6.5203 6.7444 6.7712 6.8773 6.9554 7.2365 7.3295 7.4421 7.5670 7.7200 7.8243 7.9680 8.0937 8.2042 8.2961 8.3909 8.4306 8.5866 8.6120 8.6857 8.8040 8.9349 8.9903 9.0591 9.1987 9.2883 9.3798 9.5775 9.8939 9.9919 10.0904 10.1534 10.2838 10.3638 10.3967 10.5711 10.6123 10.7574 10.8390 10.9839 11.0911 11.3138 11.3985 11.4665 11.5018 11.6263 11.7059 11.8489 11.8872 12.0137 12.0931 12.1901 12.2642 12.3276 12.4756 12.5139 12.6176 12.8721 13.0221 13.0774 13.0982 13.2686 13.3119 13.3892 13.5773 13.6773 13.7393 13.8086 13.8774 13.9392 13.9972 14.1530 14.2499 14.3747 14.4433 14.5196 14.5796 14.5959 14.7244 14.9078 14.9798 15.1050 15.2366 15.3661 15.3808 15.4654 15.6216 15.7588 15.8802 15.9350 16.0442 16.0609 16.2528 16.3064 16.3989 16.4561 16.5727 16.6652 16.8155 16.9492 16.9724 17.1766 17.2078 17.3539 17.4784 17.4981 17.6602 17.8054 17.8428 18.1112 18.1556 18.3449 18.4017 18.5702 18.6477 18.8637 18.9063 19.0064 19.1616 19.3906 19.6309 19.7943 19.9059 20.1024 20.1826 20.2756 20.4631 20.5783 20.7346 20.9203 21.0070 21.0658 21.3150 21.4038 21.5259 21.7765 21.9450 22.0936 22.2019 22.2746 22.3682 22.5706 22.6432 22.7052 22.9108 23.0502 23.2881 23.3366 23.6161 23.6671 23.7859 23.9749 24.0562 24.1931 24.4039 24.5178 24.6060 24.8456 24.9440 25.1693 25.4259 25.6490 25.8025 25.9101 26.0062 26.0920 26.2374 26.3864 26.4269 26.5784 26.7821 26.8509 27.1119 27.2832 27.5709 27.7276 27.9799 28.0156 28.3740 28.4905 28.5416 28.7435 28.9115 28.9611 29.0930 29.1499 29.3669 29.4114 29.4607 29.7414 29.8801 30.0782 30.1907 30.3420 30.4336 30.6052 30.6684 30.8948 31.0721 31.1306 31.2635 31.2880 31.5042 31.6089 31.6475 32.0167 32.2667 32.3646 32.6180 32.7590 32.9062 33.0031 33.1354 33.2702 33.2999 33.4625 33.6275 33.7755 33.8976 34.1320 34.2415 34.4194 34.5597 34.7356 34.8178 34.8978 35.1352 35.1813 35.4329 35.5905 35.6635 35.8503 36.0298 36.1885 36.3250 36.5520 36.6877 36.8867 36.9611 37.0936 37.2829 37.3486 37.4891 37.6251 37.8257 37.9037 38.1266 38.2386 38.2714 38.4719 38.5815 38.6454 38.8205 38.9126 38.9353 39.0767 39.2104 39.3798 39.4833 39.5825 39.7373 39.8924 40.0022 40.1893 40.3482 40.4391 40.4974 40.6847 40.8309 41.0620 41.2195 41.4497 41.5952 41.7912 41.9863 42.0655 42.2802 42.4736 42.5945 42.6353 42.7973 42.8786 42.9748 43.1294 43.2946 43.3837 43.4921 43.5518 43.6717 43.7741 43.8470 44.0915 44.2138 44.2901 44.5185 44.5831 44.6067 44.8549 45.0049 45.0648 45.2285 45.3692 45.4661 45.6005 45.7840 45.8577 46.0610 46.1403 46.3604 46.7059 46.7745 46.8752 46.9676 47.1191 47.4394 47.5242 47.5915 47.7525 47.9216 48.1002 48.2440 48.3468 48.5520 48.6842 48.8219 48.9726 49.0055 49.2176 49.2858 49.3893 49.7024 49.9159 50.0235 50.3144 50.4980 50.7205 50.7839 50.9736 51.1983 51.3052 51.4886 51.5876 51.9851 52.0246 52.1506 52.3147 52.6180 52.8084 52.8991 53.0843 53.1964 53.5835 53.6585 54.0994 54.5272 54.7623 55.0334 55.2783 55.4787 55.6493 55.8710 56.0028 56.4346 56.5037 56.7165 56.8456 57.1669 57.2086 57.4687 58.0201 58.1356 58.3206 58.6018 58.6645 58.8001 58.9935 59.0336 59.4771 59.5496 59.6914 59.9648 59.9750 60.5214 60.7537 60.7958 61.2310 61.4373 61.7252 61.9906 62.1121 62.1604 62.5222 62.8933 62.9186 63.1565 63.2748 63.6854 63.7435 64.0691 64.1950 64.3865 64.4694 64.7574 64.9959 65.1170 65.3937 65.6017 65.6458 65.8308 66.1443 66.2973 66.3977 66.7681 66.8056 67.2246 67.3121 67.4088 67.9620 68.1341 68.3656 68.4965 68.9356 69.2056 69.3638 70.1165 70.1664 70.5543 70.8171 71.1311 71.5357 71.6638 72.2380 72.4286 72.7677 73.0151 73.4662 73.6463 73.8479 73.8900 73.9810 74.3764 74.5905 74.6097 74.8800 75.1686 75.3346 75.4439 75.7651 75.8652 76.1815 76.3537 76.5377 76.8414 77.0490 77.2065 77.2943 77.3449 77.4520 77.8267 78.0193 78.0953 78.2697 78.3861 78.5205 78.7088 78.9599 79.1976 79.2841 79.3536 79.5433 79.5939 79.6936 79.7930 79.8885 80.1116 80.2833 80.4145 80.5703 80.7159 80.8644 81.0257 81.0773 81.1417 81.4100 81.5857 81.7909 81.9080 82.0881 82.1446 82.3228 82.3619 82.4872 82.5817 82.6692 82.9512 82.9872 83.1088 83.2718 83.4553 83.7001 83.8386 83.9992 84.0218 84.2201 84.3202 84.5010 84.6408 84.7833 85.0537 85.1535 85.2845 85.3402 85.3833 85.5774 85.7613 85.8539 85.9448 86.2056 86.4828 86.6085 86.6960 86.8219 87.0032 87.1019 87.2562 87.3911 87.6923 87.8531 87.9903 88.0408 88.2094 88.3407 88.5181 88.6782 88.8018 88.9206 88.9557 89.1097 89.2767 89.4605 89.6398 89.6858 89.7733 89.9252 90.0023 90.1525 90.1893 90.3038 90.4342 90.5549 90.7941 90.8679 91.0439 91.2224 91.2829 91.3435 91.5259 91.7402 91.8491 91.9337 92.0466 92.2049 92.2895 92.4083 92.4429 92.7236 92.7971 92.8988 93.0136 93.2340 93.4019 93.4818 93.5766 93.6858 93.9233 93.9530 94.0263 94.1611 94.3082 94.4092 94.7179 94.8879 94.9408 95.0941 95.3017 95.4608 95.6246 95.6862 95.9433 95.9761 96.1496 96.4615 96.5680 96.6709 96.7867 96.8734 97.2659 97.3533 97.4306 97.7393 97.7616 98.1503 98.2325 98.3174 98.5200 98.6520 98.8590 98.9550 99.0110 99.0942 99.2370 99.3379 99.4243 99.6491 99.7342 99.9027 99.9769 100.1474 100.1916 100.4949 100.6872 100.8283 100.9361 101.1137 101.3872 101.5073 101.8469 101.9134 102.1867 102.3843 102.5930 102.7890 102.9285 103.0747 103.2627 103.4216 103.6290 103.6722 103.8474 104.1175 104.2285 104.4225 104.5494 104.6246 104.8283 104.9319 105.1634 105.2871 105.3066 105.6218 105.7534 105.8873 105.9218 106.0668 106.2589 106.4566 106.5927 106.6448 106.8896 107.0289 107.2273 107.4268 107.5080 107.8208 107.9816 108.0341 108.5773 108.6560 108.7801 108.9563 108.9860 109.0118 109.3030 109.3326 109.4270 109.6388 109.8458 109.9627 110.0688 110.3602 110.6447 110.9923 111.1025 111.4169 111.5149 111.5347 111.8036 111.8336 111.9996 112.2114 112.5498 112.7094 112.9364 112.9694 113.0398 113.0999 113.3544 113.5348 113.7047 113.9385 114.0470 114.1696 114.4176 114.5302 114.6216 114.7027 114.8314 114.8914 115.2671 115.3491 115.5280 115.5806 115.8510 115.9839 116.1708 116.2207 116.3437 116.5038 116.6070 116.7818 116.8560 116.9907 117.1647 117.2780 117.5102 117.6040 117.8395 117.8653 118.0305 118.1318 118.2765 118.4073 118.6596 118.6699 118.9688 119.1566 119.2022 119.3880 119.5431 119.6787 119.8963 120.0141 120.1419 120.4365 120.6068 120.8014 120.9458 121.1847 121.4044 121.7567 121.8978 122.0422 122.2338 122.3719 122.5574 122.7349 122.9831 123.1639 123.4580 123.4934 123.7189 123.9814 124.1512 124.4072 124.6270 124.8973 125.2380 125.4732 125.8079 126.3328 126.5058 126.7178 126.9588 127.0536 127.5048 127.6380 127.7266 127.8787 128.2182 128.3710 128.5866 128.8830 129.0105 129.1808 129.3615 130.0347 130.1793 130.3169 130.3862 130.8211 131.0923 131.1440 131.2004 131.3375 131.4708 131.7940 131.8333 131.9377 132.4040 132.5647 132.6666 132.9103 133.0192 133.1634 133.2463 133.2955 133.7016 133.8448 134.0476 134.2478 134.5691 134.5693 134.9220 134.9842 135.3179 135.4550 135.6541 135.9384 136.0470 136.2673 136.8332 137.0346 137.2446 137.6879 138.1138 138.1594 138.2642 138.5099 138.7635 139.0389 139.0920 139.2967 139.5787 139.7160 139.9689 140.1147 140.2902 140.3845 140.9200 141.3338 141.4579 141.8538 141.9402 142.1161 142.4514 142.7056 143.0370 143.3769 143.6063 143.6914 143.8558 144.1772 144.2682 144.7195 145.1253 145.3262 145.3981 145.7470 145.8245 145.9369 146.1211 146.2736 146.3296 146.7242 147.0587 147.2733 147.4467 147.6433 147.7743 147.9312 148.3125 148.3287 148.5012 148.6873 148.9082 149.2889 149.5125 149.7180 150.0205 150.0973 150.5463 150.7658 151.0893 151.1828 151.3013 151.6664 151.7269 152.1951 152.3984 152.4425 152.8031 152.9592 153.2175 153.3461 153.6082 153.8049 154.3547 154.4765 154.6131 154.8228 155.1523 155.2644 155.7224 155.9544 156.0746 156.3094 156.3908 156.8211 156.9689 157.1031 157.4092 157.6186 157.7806 158.1874 158.2905 158.4648 158.7431 159.0168 159.3166 159.8587 160.0310 160.3530 160.5881 161.0979 161.2209 161.4862 161.8305 162.1593 162.4104 162.7705 162.8762 163.0024 164.2244 165.0750 166.5305 167.2107 168.1002 168.5452 170.4229 170.6121 171.3113 171.7743 172.4842 175.0059 177.0114 177.3508 178.5406 178.8608 179.9707 184.3307 185.0818 188.6221 189.3424 190.5335 193.2846 196.4361 196.7408 198.5550 202.5600 205.9401 221.6014 222.9468 223.4613 227.2085 229.5132 294.8561 297.3270 312.5016 616.4146 626.2805 627.1929 627.8061 630.5224 633.9599 635.0014 636.9057 639.9366 641.0557 643.1851 644.0657 644.7764 647.1041 647.8124 648.5500 649.5664 652.3348 655.7202 711.6572 883.8180 902.6929 909.7743 1202.5139 1216.6332 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 -0.105454 -0.382484 -0.448950 -0.069165 -0.015896 -0.370817 0.358377 0.124665 0.027329 -0.258435 -0.311293 -0.339322 -0.326591 -0.128105 0.322393 -0.062312 0.032195 -0.133464 0.022632 -0.211453 -0.225512 -0.125557 -0.145272 -0.144770 0.084406 0.115342 0.083271 0.099785 0.092946 0.104418 0.112829 0.104838 0.108500 0.113433 0.114396 0.123577 0.106207 0.108148 0.100374 0.070812 0.089073 0.095242 0.179495 0.177595 0.140241 0.142107 0.165205 0.142489 0.142529 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 17.1055 8.3825 8.4489 7.0692 7.0159 7.3708 5.6416 5.8753 5.9727 6.2584 6.3113 6.3393 6.3266 6.1281 5.6776 6.0623 5.9678 6.1335 5.9774 6.2115 6.2255 6.1256 6.1453 6.1448 5.9156 0.8847 0.9167 0.9002 0.9071 0.8956 0.8872 0.8952 0.8915 0.8866 0.8856 0.8764 0.8938 0.8919 0.8996 0.9292 0.9109 0.9048 0.8205 0.8224 0.8598 0.8579 0.8348 0.8575 0.8575 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 -0.1055 -0.3825 -0.4489 -0.0692 -0.0159 -0.3708 0.3584 0.1247 0.0273 -0.2584 -0.3113 -0.3393 -0.3266 -0.1281 0.3224 -0.0623 0.0322 -0.1335 0.0226 -0.2115 -0.2255 -0.1256 -0.1453 -0.1448 0.0844 0.1153 0.0833 0.0998 0.0929 0.1044 0.1128 0.1048 0.1085 0.1134 0.1144 0.1236 0.1062 0.1081 0.1004 0.0708 0.0891 0.0952 0.1795 0.1776 0.1402 0.1421 0.1652 0.1425 0.1425 1.1999 1.9820 2.0550 3.1330 3.2442 3.1133 3.9505 3.9042 3.9604 3.8534 3.9483 3.9604 3.9359 3.8754 4.2845 3.7950 3.5822 3.9014 4.0501 3.9818 3.9747 4.0178 3.9711 3.9780 3.8269 0.9943 0.9878 1.0181 1.0326 1.0136 1.0035 1.0043 1.0022 1.0021 1.0035 1.0042 0.9961 1.0003 1.0094 1.0154 1.0121 1.0080 0.9927 0.9893 1.0040 1.0039 1.0017 1.0052 1.0052 1.1999 1.9820 2.0550 3.1330 3.2442 3.1133 3.9505 3.9042 3.9604 3.8534 3.9483 3.9604 3.9359 3.8754 4.2845 3.7950 3.5822 3.9014 4.0501 3.9818 3.9747 4.0178 3.9711 3.9780 3.8269 0.9943 0.9878 1.0181 1.0326 1.0136 1.0035 1.0043 1.0022 1.0021 1.0035 1.0042 0.9961 1.0003 1.0094 1.0154 1.0121 1.0080 0.9927 0.9893 1.0040 1.0039 1.0017 1.0052 1.0052 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9969 0.9336 0.9729 1.9207 0.8888 0.8948 1.3162 0.9666 1.0964 1.1928 1.7099 1.3439 0.9325 0.9537 0.9384 0.9757 0.9219 0.9732 1.0029 0.9017 0.9878 1.0308 0.9912 0.9854 0.9865 0.9900 0.9801 0.9804 0.9857 0.9907 0.9916 0.9206 1.0003 1.0067 0.8331 1.0159 1.0172 1.3546 1.3416 1.6681 0.9637 0.9609 1.4587 0.9902 1.4657 0.9915 0.9714 1.3704 0.9815 1.3680 0.9808 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 -0.028710532 -1513.550466016927 30.92542 -29.96669 0.95872 0.36601 1.29713 1.66314 3.96962 -4.86801 -0.89840 2.11951 5.38737