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 2303.2335459796 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 8.109e-06 Time for diagonalization 0.439 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.316 sec Total time needed 0.764 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! ( 0.5s) GEPOL surface points 1947 GEPOL Volume 2703.2164 GEPOL Surface-area 1351.9150 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 1.0s -1513.52389537 2303.23354598 -3816.75744135 -6643.22672392 2826.46928257 -0.03206973 -3021.68027024 1508.15637487 2.00355899 96.000339905488 96.000339905488 192.000679810976 -124.303969452464 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 -2765.2492 -523.8759 -523.0328 -394.3205 -393.7469 -392.2242 -283.8782 -282.4674 -281.3721 -281.3595 -281.2567 -280.9664 -280.5450 -280.0877 -280.0070 -279.9410 -279.9406 -279.8032 -279.8013 -279.5277 -279.4885 -279.4775 -279.4476 -279.3089 -279.2248 -260.5501 -199.3821 -199.1556 -199.1490 -32.9940 -32.4598 -31.1332 -28.9515 -27.6011 -27.3836 -26.2434 -25.8162 -24.8488 -23.9813 -23.7621 -23.7435 -22.9447 -22.1742 -21.9582 -21.7211 -21.2447 -20.1310 -19.8534 -19.7592 -19.4342 -18.7859 -18.5467 -18.3834 -17.3990 -16.7727 -16.5803 -16.1698 -16.0962 -15.6783 -15.5076 -15.4302 -15.2096 -15.0997 -15.0116 -14.8425 -14.6154 -14.3902 -14.3228 -14.1171 -13.9950 -13.9425 -13.8291 -13.5993 -13.5308 -13.2988 -13.1035 -13.0348 -12.8689 -12.6716 -12.4378 -12.3598 -12.1385 -11.9795 -11.6919 -11.5925 -11.4773 -11.2769 -11.1507 -11.0001 -10.5316 -10.2592 -10.0860 -9.6419 -9.5477 -8.9851 -8.8096 1.5041 1.5485 1.8270 2.6927 3.0201 3.1886 3.4653 3.6000 3.7584 4.0381 4.1805 4.3106 4.4570 4.5468 4.6146 4.6843 4.8272 4.9130 5.0012 5.1815 5.2740 5.3055 5.4197 5.5451 5.6289 5.7947 5.8215 5.9630 6.0230 6.0956 6.1597 6.2653 6.3188 6.4226 6.5140 6.6768 6.7943 6.8931 7.0793 7.2595 7.3778 7.5130 7.6594 7.8073 7.9769 8.1176 8.1930 8.2349 8.3613 8.4361 8.5683 8.6286 8.6942 8.7928 8.9223 9.0509 9.1669 9.2399 9.3780 9.5431 9.6156 9.6490 9.8750 10.0278 10.0883 10.2429 10.3227 10.3456 10.4646 10.5291 10.6676 10.8684 11.0386 11.0498 11.3009 11.3727 11.4374 11.5018 11.7337 11.8048 11.8318 11.9143 12.0334 12.2049 12.2544 12.3068 12.4046 12.4995 12.5761 12.6730 12.7366 12.8160 12.9259 13.0473 13.2569 13.3402 13.3443 13.4334 13.4868 13.5965 13.7288 13.7991 13.9975 14.0102 14.1101 14.1727 14.1930 14.3630 14.4327 14.5613 14.6295 14.6745 14.6973 14.8057 14.9553 15.0605 15.1664 15.2508 15.3258 15.4149 15.5303 15.6129 15.7869 15.8376 15.9286 16.0905 16.1227 16.3055 16.3967 16.5714 16.7733 16.7879 16.9014 16.9534 17.0223 17.1130 17.1821 17.2434 17.4047 17.4845 17.6238 17.7173 17.8896 18.0999 18.1269 18.2212 18.4542 18.5703 18.6347 18.9089 18.9462 19.0808 19.3387 19.4221 19.6586 19.7561 20.0483 20.1839 20.2945 20.3774 20.6119 20.6668 20.7345 20.9303 21.0840 21.1749 21.3486 21.4278 21.5688 21.8307 21.8890 22.0009 22.1786 22.3217 22.4705 22.6067 22.6633 22.8107 22.8891 23.0104 23.3497 23.4697 23.6411 23.6687 23.9375 23.9891 24.2320 24.3300 24.4074 24.6769 24.7830 24.9193 25.0906 25.2545 25.3982 25.4746 25.7634 25.9150 25.9840 26.0953 26.3393 26.4170 26.5524 26.7246 26.7287 26.9430 27.2903 27.4344 27.9343 28.1012 28.1660 28.3319 28.5024 28.6319 28.7264 28.8223 29.0050 29.1276 29.1979 29.3015 29.4322 29.5661 29.6616 29.8463 30.0249 30.0619 30.2748 30.3958 30.6778 30.7938 30.9058 30.9392 31.0586 31.1419 31.3776 31.4361 31.7392 31.7922 32.0377 32.1164 32.2059 32.4709 32.5040 32.6166 32.8354 32.9190 32.9865 33.0995 33.3224 33.5355 33.5699 33.7087 33.8855 34.0788 34.2248 34.4709 34.5784 34.6170 34.8423 34.9231 35.0945 35.1871 35.3594 35.4744 35.7794 35.8606 36.1011 36.2861 36.4227 36.6433 36.7445 36.8299 37.0065 37.1083 37.1709 37.4777 37.5007 37.6939 37.8156 37.9919 38.0952 38.2807 38.4157 38.4827 38.5971 38.7663 38.8510 38.9368 39.1295 39.1896 39.3842 39.5740 39.6810 39.6990 39.7657 39.9532 40.0179 40.2393 40.4018 40.6457 40.7393 40.7961 41.1668 41.2926 41.4077 41.5278 41.5838 41.6161 41.8293 42.0840 42.1531 42.2312 42.3894 42.5280 42.6434 42.8252 43.1243 43.1715 43.3470 43.4033 43.4466 43.6936 43.7685 43.8079 43.8871 44.1629 44.2242 44.4362 44.4539 44.6274 44.8152 44.9053 45.0506 45.1770 45.3143 45.3765 45.4803 45.6184 45.7523 46.1304 46.2542 46.4139 46.4723 46.6923 46.8319 46.8841 46.9896 47.1266 47.2785 47.4284 47.6246 47.7776 47.9013 48.1076 48.1658 48.3483 48.4707 48.5641 48.8134 48.9174 49.0660 49.1645 49.3143 49.4243 49.6237 49.7437 50.0527 50.2428 50.3908 50.6071 50.9228 51.1330 51.1924 51.2409 51.4389 51.5832 51.9127 52.0179 52.3023 52.3754 52.5869 52.6799 52.9705 53.1517 53.2350 53.5763 53.8989 54.1358 54.4354 54.7322 55.1719 55.3263 55.3831 55.4609 56.0161 56.1662 56.4578 56.6362 56.9673 57.1658 57.3436 57.5180 57.7058 57.9561 58.1604 58.5062 58.5923 58.7605 58.7831 58.9746 59.0465 59.4331 59.5570 59.6818 59.9696 60.1162 60.7357 60.9266 61.1499 61.2944 61.3642 61.5948 62.2603 62.5083 62.5984 62.8457 62.9354 63.2074 63.2556 63.5385 63.9088 64.0066 64.1615 64.2134 64.2540 64.5966 64.7883 64.9104 65.1859 65.3563 65.4592 65.5980 66.0968 66.3387 66.4002 66.7901 66.8975 67.0164 67.1554 67.6076 67.7223 68.0717 68.1302 68.2233 68.5715 68.9223 68.9251 69.6617 70.5365 70.5519 70.8361 71.0371 71.4444 71.5995 71.8975 72.3365 72.6157 73.0702 73.2781 73.5177 73.6230 73.8268 74.0987 74.4168 74.4992 74.6255 74.7057 74.9357 75.1491 75.4663 75.6404 75.8250 76.0208 76.2311 76.6269 76.7223 76.8668 76.9930 77.1219 77.2753 77.3430 77.5052 77.6656 77.9903 78.1344 78.2149 78.4334 78.6725 78.8100 78.8976 79.1927 79.2520 79.4528 79.5583 79.6132 79.7287 79.7648 79.9567 80.0696 80.5266 80.6114 80.7145 80.9223 81.0077 81.0447 81.3066 81.4298 81.5297 81.6654 81.7575 81.9486 82.1485 82.2525 82.3715 82.4365 82.5712 82.6610 82.7858 82.8432 83.0023 83.1154 83.2979 83.4937 83.6886 83.7567 83.8572 84.1290 84.3232 84.4081 84.5440 84.7727 84.8343 85.0287 85.0581 85.1926 85.2739 85.6189 85.7157 85.7450 85.8019 85.9340 86.3380 86.4208 86.7449 86.8371 86.9291 87.0984 87.1151 87.1689 87.2970 87.5878 87.9236 88.1219 88.2416 88.3539 88.4893 88.6428 88.6950 88.7724 88.9271 89.2128 89.3794 89.4679 89.6541 89.6625 89.9585 90.0276 90.2254 90.2871 90.3301 90.3885 90.4949 90.6748 90.8011 90.9211 90.9486 91.1631 91.2087 91.2591 91.4165 91.5607 91.6945 91.8443 92.0323 92.1316 92.3271 92.3533 92.5363 92.6259 92.6774 92.7442 92.8186 93.0084 93.1341 93.3716 93.4793 93.7241 93.8159 93.9288 94.0181 94.1591 94.2652 94.3586 94.5938 94.7522 94.8539 95.0591 95.1599 95.2958 95.4342 95.6313 95.8159 96.0276 96.2528 96.3814 96.5325 96.5887 96.6255 96.9597 97.1370 97.2943 97.5828 97.6129 97.7319 97.9731 98.1574 98.3682 98.4148 98.6043 98.7029 98.9437 98.9936 99.0299 99.0871 99.2552 99.4106 99.5024 99.5676 99.6848 99.7983 100.0043 100.2238 100.3790 100.4730 100.8793 100.9644 101.2076 101.4001 101.4385 101.7424 101.9041 102.0527 102.3239 102.5979 102.7174 102.9019 102.9654 103.1172 103.3593 103.6006 103.7374 103.9021 104.0722 104.2902 104.3716 104.4953 104.5873 104.7825 105.0185 105.1918 105.2935 105.4156 105.5070 105.5935 105.7910 105.8483 106.1772 106.3385 106.4794 106.6488 106.7061 106.8729 106.9425 107.3892 107.3951 107.6305 107.7645 107.9109 108.0771 108.2332 108.5176 108.7119 108.8784 108.9126 109.0391 109.2433 109.3491 109.5919 109.7102 109.8583 109.9545 110.1844 110.3225 110.6706 110.8594 111.0530 111.2721 111.3893 111.6016 111.7494 111.9323 112.1901 112.2866 112.3971 112.5231 112.6990 112.8866 113.0321 113.1774 113.3266 113.5192 113.5419 113.6308 113.9293 114.1112 114.2719 114.3880 114.4918 114.7992 114.9037 115.0086 115.1353 115.2211 115.3181 115.4557 115.6675 115.8602 115.9805 116.0794 116.4267 116.4580 116.7399 116.7561 116.9511 117.0695 117.1933 117.3011 117.3695 117.4473 117.6132 117.7607 117.8261 118.0374 118.2441 118.3003 118.3932 118.5144 118.6580 118.9894 119.1428 119.3518 119.3903 119.7955 119.8855 120.1350 120.1956 120.2960 120.6769 120.8809 121.0409 121.1027 121.4093 121.5607 121.6902 121.7725 121.9005 122.0051 122.2112 122.5670 122.8312 123.0188 123.2183 123.3349 123.6524 123.7257 123.7592 124.0543 124.4408 124.5593 124.9523 125.5573 125.9906 126.2633 126.3782 126.6392 126.8835 127.0127 127.2718 127.4134 127.6399 127.9240 128.1478 128.4514 128.4719 128.7371 129.0229 129.3263 129.6151 129.8967 130.0040 130.1336 130.5031 130.5783 130.7142 130.9003 131.2309 131.5486 131.6022 131.6715 131.8723 131.9640 132.3655 132.5661 132.6061 132.8105 132.8732 133.0998 133.3266 133.4864 133.5264 133.9147 133.9951 134.1669 134.3956 134.5134 134.7127 134.9253 135.0685 135.4079 135.5283 135.6247 135.8015 136.2459 136.3732 136.8779 137.0121 137.5665 137.9658 138.2308 138.2712 138.3677 138.8088 138.9327 139.0173 139.2071 139.4580 139.6993 139.8469 140.1054 140.1420 140.4450 140.7103 141.1037 141.4704 141.7290 142.0486 142.1257 142.2095 142.4510 142.6608 143.3637 143.5235 143.9658 144.0396 144.1283 144.3834 144.7647 144.9951 145.3534 145.4996 145.8023 145.9128 145.9780 146.1558 146.2754 146.3915 146.7766 146.9391 147.1764 147.3400 147.7739 147.9787 148.0713 148.1053 148.2103 148.4162 148.5489 149.1636 149.3529 149.4495 149.5852 149.8100 150.0554 150.3857 150.7216 150.7959 151.0293 151.2999 151.4300 151.5348 151.6960 151.9431 152.0300 152.4250 152.6328 152.6952 153.2733 153.7174 153.8523 153.9264 154.4167 154.6722 154.9134 154.9573 155.1242 155.4677 155.5410 155.7468 155.9898 156.0881 156.3947 156.9885 157.1339 157.2016 157.4374 157.7170 158.1733 158.1896 158.4864 158.7350 158.9721 159.2871 159.4399 160.1052 160.3063 160.6980 160.8766 161.0739 161.5693 161.7556 162.3816 162.6603 162.8615 162.9013 163.1157 164.2266 165.0128 166.1284 167.0936 168.0051 168.8969 170.0687 170.6538 171.2883 171.4526 173.0054 175.7461 176.8233 177.2455 178.3428 178.8437 178.8894 184.3957 184.9602 188.7678 189.4165 191.1393 194.2347 196.2113 196.6273 198.7184 204.3019 205.8707 221.6091 222.9444 223.4682 227.2099 229.5195 294.8653 297.3342 312.4998 615.9318 626.4040 626.9546 627.5118 630.5395 633.9784 635.0023 636.8358 638.2265 640.7784 641.6979 642.9747 645.2052 646.4753 647.9938 648.5764 650.7122 652.0604 655.7285 711.5923 883.3709 902.8382 909.3743 1201.8468 1216.8980 -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 -0.105736 -0.372649 -0.458180 -0.067569 -0.030992 -0.371920 0.319789 0.114000 0.070055 -0.234960 -0.345908 -0.331931 -0.343393 -0.122781 0.363320 -0.045292 0.025500 -0.155144 0.040095 -0.218241 -0.217489 -0.126262 -0.142877 -0.143307 0.081755 0.083408 0.108467 0.100974 0.086549 0.117438 0.108104 0.106218 0.102624 0.110706 0.119912 0.112189 0.112211 0.106977 0.083706 0.083445 0.090893 0.090386 0.191543 0.173350 0.140251 0.140576 0.165535 0.142103 0.142555 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 17.1057 8.3726 8.4582 7.0676 7.0310 7.3719 5.6802 5.8860 5.9299 6.2350 6.3459 6.3319 6.3434 6.1228 5.6367 6.0453 5.9745 6.1551 5.9599 6.2182 6.2175 6.1263 6.1429 6.1433 5.9182 0.9166 0.8915 0.8990 0.9135 0.8826 0.8919 0.8938 0.8974 0.8893 0.8801 0.8878 0.8878 0.8930 0.9163 0.9166 0.9091 0.9096 0.8085 0.8266 0.8597 0.8594 0.8345 0.8579 0.8574 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 -0.1057 -0.3726 -0.4582 -0.0676 -0.0310 -0.3719 0.3198 0.1140 0.0701 -0.2350 -0.3459 -0.3319 -0.3434 -0.1228 0.3633 -0.0453 0.0255 -0.1551 0.0401 -0.2182 -0.2175 -0.1263 -0.1429 -0.1433 0.0818 0.0834 0.1085 0.1010 0.0865 0.1174 0.1081 0.1062 0.1026 0.1107 0.1199 0.1122 0.1122 0.1070 0.0837 0.0834 0.0909 0.0904 0.1915 0.1734 0.1403 0.1406 0.1655 0.1421 0.1426 1.1999 1.9721 2.0527 3.1422 3.2577 3.1155 4.0071 3.9185 3.9211 3.8672 3.9419 3.9448 3.9435 3.8055 4.2655 3.7545 3.5994 3.9199 4.0398 3.9808 3.9820 4.0451 3.9705 3.9695 3.8286 1.0023 0.9918 1.0277 1.0170 1.0167 1.0050 1.0050 0.9960 1.0017 1.0041 1.0029 1.0071 1.0035 1.0124 1.0352 1.0095 1.0103 0.9797 0.9988 1.0039 1.0040 1.0029 1.0052 1.0048 1.1999 1.9721 2.0527 3.1422 3.2577 3.1155 4.0071 3.9185 3.9211 3.8672 3.9419 3.9448 3.9435 3.8055 4.2655 3.7545 3.5994 3.9199 4.0398 3.9808 3.9820 4.0451 3.9705 3.9695 3.8286 1.0023 0.9918 1.0277 1.0170 1.0167 1.0050 1.0050 0.9960 1.0017 1.0041 1.0029 1.0071 1.0035 1.0124 1.0352 1.0095 1.0103 0.9797 0.9988 1.0039 1.0040 1.0029 1.0052 1.0048 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9984 0.9640 0.9614 1.9155 0.8883 0.9238 1.3157 0.9749 1.0875 1.2003 1.7124 1.3447 0.9303 0.9567 0.9396 0.9182 0.9631 1.0023 0.9697 0.8973 1.0196 1.0098 0.9986 0.9880 0.9761 0.9907 0.9958 0.9832 0.9826 0.9840 0.9900 0.9045 1.0066 1.0166 0.8466 1.0133 1.0123 1.3498 1.3520 1.6859 0.9589 0.9585 1.4621 0.9904 1.4611 0.9911 0.9716 1.3679 0.9808 1.3689 0.9805 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 -0.027043545 -1513.550938915263 30.12660 -28.98373 1.14286 -10.39623 11.78551 1.38928 -4.87572 3.79588 -1.07984 2.09816 5.33311