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 2574.9594476361 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 6.275e-06 Time for diagonalization 0.411 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.347 sec Total time needed 0.766 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 1697 GEPOL Volume 2765.8633 GEPOL Surface-area 1205.8966 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 1.0s -1513.51807991 2574.95944764 -4088.47752754 -7187.94470278 3099.46717523 -0.02948307 -3021.68134144 1508.16326153 2.00355056 96.000254661267 96.000254661267 192.000509322533 -124.310018294437 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 -2765.1776 -523.8914 -522.9974 -394.2974 -393.6374 -392.2010 -283.8166 -282.3989 -281.3562 -281.2980 -281.2874 -280.9529 -280.4414 -280.0527 -279.9386 -279.8703 -279.8549 -279.7441 -279.7308 -279.5120 -279.4449 -279.4182 -279.3989 -279.3122 -279.1984 -260.4781 -199.3101 -199.0836 -199.0772 -32.9619 -32.4482 -31.0957 -28.8609 -27.5287 -27.3608 -26.1985 -25.7490 -24.7692 -24.0030 -23.7044 -23.6456 -22.9126 -22.1326 -21.9242 -21.5749 -21.2859 -20.1435 -19.8408 -19.5880 -19.3737 -18.8291 -18.5903 -18.4036 -17.3253 -16.7703 -16.5713 -16.1677 -15.7916 -15.6832 -15.4974 -15.2893 -15.1826 -15.0492 -14.9151 -14.8115 -14.6211 -14.4106 -14.3036 -14.2054 -13.9460 -13.8755 -13.6282 -13.5123 -13.4531 -13.3615 -13.3239 -13.1453 -12.8105 -12.4376 -12.3423 -12.3251 -12.1128 -11.9222 -11.6160 -11.4929 -11.4143 -11.2984 -11.0932 -11.0719 -10.4678 -10.1419 -10.0540 -9.6070 -9.4830 -8.9248 -8.7449 1.4968 1.5095 1.8302 2.8666 3.0632 3.2738 3.4808 3.5957 3.7590 3.9981 4.1407 4.3285 4.3907 4.4520 4.5760 4.6989 4.9126 4.9913 5.0924 5.2003 5.2250 5.4155 5.5634 5.6360 5.7044 5.8603 5.9287 6.0203 6.1365 6.2010 6.2914 6.4068 6.5856 6.6178 6.8251 6.9104 7.0512 7.1045 7.1743 7.4319 7.5210 7.5646 7.7573 7.8515 7.9784 8.0135 8.1403 8.3858 8.4384 8.6843 8.7593 8.8468 8.9163 8.9888 9.0590 9.1355 9.2157 9.3192 9.6243 9.6663 9.9356 10.0098 10.0690 10.2046 10.3053 10.4500 10.6275 10.7071 10.7877 10.9296 11.0707 11.1376 11.1659 11.2214 11.3717 11.4176 11.6295 11.8133 11.8632 11.9580 12.1967 12.2591 12.3310 12.4530 12.5701 12.5770 12.6911 12.8618 12.9356 13.0778 13.1424 13.2190 13.2807 13.2957 13.4061 13.6034 13.6940 13.7801 13.8466 13.9086 13.9777 14.1048 14.1354 14.2299 14.2875 14.4810 14.6254 14.7221 14.7768 14.8349 14.9480 15.0065 15.0346 15.1832 15.2966 15.3386 15.3567 15.4831 15.6612 15.7800 15.7969 15.8760 15.9968 16.1171 16.1825 16.3559 16.4911 16.5484 16.6679 16.7693 16.8859 17.0004 17.0196 17.1618 17.3598 17.3978 17.6531 17.6819 18.0103 18.0520 18.1334 18.2832 18.4154 18.5908 18.6512 18.7778 18.9323 19.0082 19.1142 19.2078 19.3975 19.4521 19.6833 19.8424 19.9920 20.2728 20.3377 20.4999 20.9143 21.0052 21.1237 21.1990 21.4308 21.4771 21.6798 21.8272 21.8476 21.9815 22.2595 22.3004 22.5231 22.6013 22.7973 23.0163 23.1590 23.1639 23.4087 23.6360 23.7316 23.9095 24.1526 24.2276 24.3913 24.5032 24.6457 24.8534 25.0262 25.2116 25.3336 25.4719 25.6310 25.8042 25.8158 25.9641 25.9850 26.1991 26.3885 26.5280 26.6380 26.8030 26.9519 27.1860 27.2004 27.3649 27.7328 27.8376 27.8755 28.1950 28.4463 28.5235 28.6294 28.8228 28.9216 29.0435 29.2401 29.3979 29.5474 29.5834 29.7913 29.9010 29.9303 30.3009 30.3233 30.4063 30.5696 30.6977 30.9238 31.0245 31.2659 31.3942 31.4797 31.5561 31.5978 31.7842 31.8876 32.0584 32.2005 32.2261 32.5417 32.6551 32.7255 32.9380 33.1087 33.2119 33.4087 33.4516 33.6284 33.6773 33.9441 34.0373 34.1393 34.1999 34.2714 34.5439 34.6806 34.8799 35.0353 35.2317 35.3929 35.4769 35.7078 35.7951 35.8677 36.1648 36.3980 36.4694 36.6371 36.6727 36.8386 36.9469 37.1080 37.2759 37.3900 37.6311 37.6663 37.9806 38.0688 38.1442 38.2220 38.3644 38.5055 38.5742 38.7184 38.8132 38.9021 39.0531 39.0965 39.3922 39.6186 39.7787 39.8767 39.9201 40.0788 40.1486 40.3068 40.6013 40.6167 40.7158 40.9399 41.0402 41.0957 41.2773 41.4361 41.7662 41.9598 42.0627 42.0990 42.3874 42.4351 42.6593 42.8674 42.9355 43.0510 43.3850 43.4100 43.5010 43.5383 43.6685 43.8360 43.9272 44.0447 44.2363 44.4217 44.5157 44.5643 44.6816 44.8277 44.8429 44.9578 45.0082 45.2083 45.3213 45.3650 45.4284 45.6688 45.9861 46.1448 46.3840 46.4852 46.6142 46.7488 46.8336 46.9707 47.2180 47.4169 47.5428 47.6373 47.8754 48.0388 48.1091 48.3942 48.4209 48.8216 49.0175 49.0823 49.2336 49.2745 49.4516 49.6126 49.6798 49.9110 50.1801 50.3135 50.3363 50.4037 51.0231 51.1531 51.2352 51.3584 51.5238 51.7716 51.8474 52.1667 52.3444 52.4806 52.7123 52.8538 52.8842 53.0295 53.2848 53.4102 53.6966 54.0617 54.3647 54.5136 54.7329 54.8799 55.0374 55.2000 55.3337 55.8590 56.0041 56.1707 56.4096 56.5295 56.7338 57.0540 57.2355 57.3623 57.6934 57.8879 58.0112 58.2377 58.4397 58.8395 59.2159 59.2816 59.4656 59.6280 59.8442 60.1198 60.1684 60.3587 60.6061 60.7504 61.0631 61.3045 61.5459 61.6008 62.0473 62.1706 62.4281 62.6063 62.7645 63.0815 63.3283 63.4517 63.7964 63.9725 64.0131 64.4416 64.6416 64.6808 64.9994 65.1939 65.2291 65.4961 65.6176 65.7145 66.0315 66.2129 66.3052 66.5647 66.7448 66.8724 67.3775 67.6328 67.8126 68.0096 68.1958 68.6019 68.7249 68.8974 69.3454 69.7193 69.7606 69.9873 70.1150 70.7860 70.8361 71.1068 71.5905 71.8582 71.9550 72.2366 72.5616 72.9415 73.0098 73.1159 73.4975 73.6249 73.9820 74.3604 74.5989 74.7188 74.8688 74.9705 75.1623 75.5813 75.8558 76.0114 76.0898 76.3208 76.3672 76.6941 76.9207 76.9615 77.2064 77.6742 77.8818 77.9048 77.9614 78.1272 78.3619 78.5476 78.6053 78.9030 78.9931 79.1496 79.3005 79.5127 79.5784 79.7397 79.9163 80.0517 80.1131 80.2843 80.3737 80.5231 80.6624 80.7765 81.0281 81.2262 81.3827 81.4897 81.7114 81.7345 82.0066 82.0881 82.2537 82.2972 82.4139 82.6117 82.8495 83.0456 83.1798 83.2718 83.4169 83.6054 83.7040 83.7830 83.8993 84.0626 84.3347 84.4727 84.5376 84.6484 84.9586 85.1928 85.2942 85.3662 85.4918 85.5412 85.7606 85.9562 86.1332 86.2568 86.4154 86.4962 86.6700 86.7970 86.9931 87.0513 87.1220 87.1988 87.3686 87.4488 87.6466 87.8249 87.8882 88.0293 88.1180 88.1959 88.5356 88.6841 88.8131 88.9913 89.0622 89.3215 89.4319 89.5382 89.5671 89.8458 89.9598 90.1081 90.1910 90.2421 90.3578 90.4661 90.6557 90.7461 90.9391 91.0949 91.2815 91.4058 91.4708 91.5282 91.6512 91.7327 91.9548 92.1116 92.2721 92.3628 92.7258 92.7473 92.9017 93.0965 93.1932 93.3146 93.3318 93.5612 93.7379 93.8940 93.9204 94.0683 94.2003 94.2571 94.3508 94.5692 94.6332 94.7745 94.8759 95.0489 95.1247 95.3250 95.4019 95.5637 95.6631 95.7352 96.0406 96.1666 96.3856 96.5733 96.6844 96.7560 96.9206 97.0270 97.2446 97.3089 97.5599 97.7747 97.9412 98.1501 98.2315 98.3431 98.5445 98.6485 98.7091 98.9153 98.9805 99.0435 99.1470 99.3388 99.5075 99.6383 99.7711 100.0269 100.0783 100.2329 100.4111 100.4759 100.6828 100.8358 100.8925 101.3320 101.4717 101.7280 101.7846 101.8957 101.9905 102.2277 102.4230 102.5670 102.8692 102.9745 103.0694 103.3048 103.4419 103.5421 103.9022 103.9888 104.2391 104.4185 104.5028 104.7017 104.7931 104.8746 104.9255 104.9842 105.2691 105.3203 105.5789 105.5986 105.8510 106.2429 106.2817 106.4515 106.5245 106.6712 106.7512 106.8052 106.9772 107.1461 107.4479 107.6714 107.9552 107.9741 108.1266 108.4104 108.6453 108.9388 109.0417 109.1608 109.2717 109.4017 109.6046 109.6758 109.8191 110.0643 110.2013 110.3428 110.4463 110.6315 110.7680 111.1295 111.5464 111.5867 111.8500 111.9308 112.0701 112.1260 112.3326 112.5374 112.7770 112.9417 113.1700 113.3587 113.4795 113.5522 113.7843 113.9275 114.0680 114.2398 114.3630 114.6076 114.6940 114.8773 114.9225 115.2832 115.3431 115.3908 115.5354 115.6873 115.7966 115.8360 116.0960 116.1607 116.4382 116.6969 116.7571 116.8087 116.9713 117.1316 117.3597 117.3672 117.5044 117.6738 117.9605 117.9777 118.0557 118.3333 118.3716 118.6864 118.7346 118.8117 118.8887 119.1199 119.2494 119.5716 119.6552 119.7574 119.9154 120.2062 120.2947 120.4217 120.7914 120.9999 121.1411 121.1858 121.5560 121.5856 121.7508 121.8509 122.1493 122.3365 122.4272 122.6092 122.9019 123.2150 123.2638 123.3523 123.4714 123.8417 124.0011 124.1380 124.2730 124.5341 124.8444 124.8957 125.3373 125.5564 125.8350 126.1815 126.5231 126.7359 126.9285 127.2124 127.2850 127.4574 127.6663 127.9333 128.1019 128.4121 128.7969 129.0112 129.3626 129.5873 129.6850 130.0094 130.3145 130.4245 130.6860 130.7645 130.9872 131.4253 131.6141 131.7401 132.0344 132.1140 132.2746 132.4018 132.5703 132.6534 132.8261 133.1143 133.3182 133.4726 133.8455 133.9577 134.0405 134.3978 134.5241 134.7279 134.8587 135.0715 135.2940 135.5669 135.7469 135.7796 135.9765 136.2253 136.6427 136.7461 136.9543 137.2337 137.3610 137.7337 138.2132 138.3920 138.5625 138.7712 139.0373 139.0906 139.4130 139.8076 139.9273 140.0202 140.2732 140.4665 140.5806 140.8621 141.1080 141.5218 141.6245 141.9866 142.1088 142.4707 142.6395 143.0157 143.0907 143.3545 143.6079 143.8504 144.0085 144.2573 144.5358 144.6651 145.0452 145.3437 145.4668 145.7168 145.8179 146.1599 146.2702 146.3590 146.4810 147.0021 147.0632 147.3109 147.7638 147.9430 148.0364 148.2655 148.3846 148.4632 148.7036 148.9212 148.9449 149.1702 149.3470 149.7254 150.0468 150.3581 150.7515 150.9159 151.0589 151.3212 151.4786 151.5440 151.7285 151.8366 152.2147 152.4239 152.5807 152.9153 153.1425 153.6120 153.7982 153.8658 154.3956 154.6494 155.0768 155.2471 155.3756 155.7419 155.8612 156.1286 156.3265 156.4674 156.9053 157.0788 157.2950 157.3723 157.4791 157.7175 157.7668 158.3549 158.6043 158.8905 159.1831 159.4988 159.8135 159.9310 160.1966 160.7879 161.1168 161.6412 161.7951 162.0290 162.1762 162.8339 163.0797 163.1785 163.3968 163.6432 164.8566 165.1292 166.7882 167.2961 168.0957 169.2716 170.0216 171.2737 171.6142 171.8224 173.9364 176.5596 177.2444 177.5975 178.4789 178.9848 179.8119 184.0829 185.2097 188.6795 190.7060 191.5759 194.3181 195.9618 197.0892 199.2647 203.8614 205.9054 221.9211 223.1210 223.9954 227.4169 229.8317 295.2612 297.6562 312.8365 619.2716 627.0615 627.7020 628.9706 630.0564 634.6841 635.9815 637.8649 640.4784 641.0441 643.4238 644.2064 645.0404 647.8557 648.5546 648.8225 650.3878 651.8456 656.1694 712.9085 885.6207 903.8766 910.0702 1204.3446 1216.8109 -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 -0.110359 -0.383704 -0.438906 -0.020376 0.030535 -0.368369 0.243928 0.086238 0.094026 -0.181572 -0.322958 -0.333919 -0.368543 -0.126816 0.321729 -0.108893 0.104944 -0.164594 -0.017797 -0.278440 -0.218449 -0.096838 -0.131290 -0.142478 0.114777 0.082593 0.108556 0.107483 0.093902 0.099704 0.110461 0.109866 0.111001 0.118914 0.106289 0.114169 0.117295 0.125039 0.087068 0.049849 0.097865 0.087607 0.178706 0.177593 0.150173 0.145095 0.164558 0.133937 0.140395 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 17.1104 8.3837 8.4389 7.0204 6.9695 7.3684 5.7561 5.9138 5.9060 6.1816 6.3230 6.3339 6.3685 6.1268 5.6783 6.1089 5.8951 6.1646 6.0178 6.2784 6.2184 6.0968 6.1313 6.1425 5.8852 0.9174 0.8914 0.8925 0.9061 0.9003 0.8895 0.8901 0.8890 0.8811 0.8937 0.8858 0.8827 0.8750 0.9129 0.9502 0.9021 0.9124 0.8213 0.8224 0.8498 0.8549 0.8354 0.8661 0.8596 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 -0.1104 -0.3837 -0.4389 -0.0204 0.0305 -0.3684 0.2439 0.0862 0.0940 -0.1816 -0.3230 -0.3339 -0.3685 -0.1268 0.3217 -0.1089 0.1049 -0.1646 -0.0178 -0.2784 -0.2184 -0.0968 -0.1313 -0.1425 0.1148 0.0826 0.1086 0.1075 0.0939 0.0997 0.1105 0.1099 0.1110 0.1189 0.1063 0.1142 0.1173 0.1250 0.0871 0.0498 0.0979 0.0876 0.1787 0.1776 0.1502 0.1451 0.1646 0.1339 0.1404 1.1947 1.9743 2.0614 3.1074 3.2343 3.1066 4.1314 3.9253 3.8690 3.7227 3.9425 3.9516 3.9264 3.9142 4.2333 3.8991 3.5202 3.9204 4.0895 3.9146 3.9520 4.0006 3.9011 3.9865 3.7975 1.0035 0.9935 1.0187 1.0303 1.0036 1.0186 1.0103 1.0000 1.0028 0.9969 1.0052 1.0012 0.9957 1.0200 1.0203 1.0061 1.0075 0.9994 0.9820 0.9988 0.9977 0.9986 1.0160 1.0043 1.1947 1.9743 2.0614 3.1074 3.2343 3.1066 4.1314 3.9253 3.8690 3.7227 3.9425 3.9516 3.9264 3.9142 4.2333 3.8991 3.5202 3.9204 4.0895 3.9146 3.9520 4.0006 3.9011 3.9865 3.7975 1.0035 0.9935 1.0187 1.0303 1.0036 1.0186 1.0103 1.0000 1.0028 0.9969 1.0052 1.0012 0.9957 1.0200 1.0203 1.0061 1.0075 0.9994 0.9820 0.9988 0.9977 0.9986 1.0160 1.0043 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9816 0.9859 0.9569 1.8900 0.9278 0.9077 1.2827 0.9737 1.1049 1.1674 1.7201 1.3184 0.1061 0.9149 0.9812 0.9137 0.9460 0.9507 1.0115 0.9728 0.8903 0.9852 1.0196 0.9766 0.9964 0.9886 0.9872 0.9843 0.9894 0.9861 0.9884 0.9875 0.9273 0.9911 1.0254 0.8948 1.0114 1.0136 1.3144 1.3256 1.6816 0.9638 0.9732 1.4073 1.0138 1.4463 1.0004 0.9705 1.3477 0.9943 1.3776 0.9835 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 7 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 -0.034040595 -1513.552120500131 32.53973 -29.64278 2.89695 11.31613 -10.29554 1.02059 -1.48194 1.64638 0.16444 3.07587 7.81824