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 Cl Cl O 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 1 1 2 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 5 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/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 1514 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 1097 ENuc 2700.6029529063 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 6.252e-06 Time for diagonalization 0.379 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.259 sec Total time needed 0.643 sec 17 17 8 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 1 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/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" 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/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! ( 0.4s) GEPOL surface points 1650 GEPOL Volume 2875.4136 GEPOL Surface-area 1409.7294 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -2044.69805689 2700.60295291 -4745.30100980 -8171.55871635 3426.25770655 -0.02834346 -4083.39184790 2038.69379100 2.00294515 105.000203370834 105.000203370834 210.000406741669 -149.988660063718 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.3793 -2765.3237 -524.8854 -523.9160 -523.8801 -394.9056 -393.1621 -392.2923 -283.1095 -281.8859 -281.7853 -281.7648 -281.4709 -281.4017 -281.1740 -280.9283 -280.9144 -280.8423 -280.3244 -280.1741 -280.1567 -280.1222 -280.0714 -280.0706 -280.0075 -279.9665 -279.2102 -260.6843 -260.6240 -199.5207 -199.4577 -199.2906 -199.2764 -199.2284 -199.2221 -33.6241 -33.2373 -33.0278 -30.7381 -28.1173 -27.9196 -27.7186 -26.4288 -26.3994 -26.0620 -25.3080 -24.2615 -24.0512 -23.4837 -23.2843 -22.9202 -22.0065 -20.9633 -20.3914 -20.2445 -20.1351 -19.7288 -19.6461 -19.1410 -18.8718 -18.0089 -17.8228 -17.5883 -17.0297 -16.6768 -16.4591 -16.1958 -15.8360 -15.7506 -15.4453 -15.2005 -15.1766 -14.9867 -14.7095 -14.6138 -14.4678 -14.4299 -14.2583 -14.1966 -14.0982 -13.8923 -13.6806 -13.3829 -13.3561 -13.2144 -13.0834 -12.7445 -12.5499 -12.4399 -12.3098 -11.9689 -11.8388 -11.6243 -11.3967 -11.2499 -11.1790 -10.7784 -10.5685 -10.3316 -10.0133 -9.7961 -9.6730 -9.4618 -9.2619 -8.4776 1.0510 1.1952 1.5086 1.7764 2.2435 3.0142 3.0531 3.3143 3.4298 3.8873 4.0649 4.2355 4.3689 4.4128 4.5697 4.6790 4.8115 4.9233 4.9634 4.9676 5.1182 5.1867 5.3170 5.4394 5.5091 5.5493 5.6252 5.7947 5.8376 6.0001 6.0370 6.2546 6.3987 6.4464 6.7539 6.8057 7.0441 7.2731 7.3695 7.4922 7.6072 7.6408 7.8582 7.9514 7.9930 8.1434 8.2493 8.3912 8.5254 8.5652 8.6411 8.7805 8.8134 8.8443 8.9590 9.0743 9.2313 9.4192 9.5008 9.5231 9.6111 9.7318 10.0155 10.1292 10.2273 10.3395 10.4179 10.5391 10.6442 10.7661 10.8226 10.8988 10.9736 11.1721 11.2467 11.3355 11.4220 11.5209 11.6765 11.8044 11.8898 11.9630 12.0908 12.1369 12.1628 12.1839 12.3850 12.4014 12.4455 12.6272 12.7190 12.7836 12.9196 12.9651 13.0352 13.0759 13.2470 13.3196 13.3780 13.5544 13.6082 13.6645 13.8357 13.9249 14.0052 14.0685 14.0927 14.1724 14.3171 14.3561 14.5387 14.6415 14.7514 14.8171 14.8668 14.9376 15.1413 15.2305 15.2773 15.3898 15.4487 15.6525 15.7584 15.8698 15.9514 16.0301 16.0910 16.3952 16.4254 16.5611 16.7307 16.8454 16.9647 17.0042 17.2294 17.3014 17.3720 17.4424 17.5962 17.6768 17.9266 18.0147 18.0867 18.3027 18.3505 18.4313 18.7535 18.9058 19.0279 19.2397 19.3084 19.4929 19.5724 19.7211 19.9254 19.9609 20.0209 20.1618 20.4323 20.4639 20.5330 20.6808 20.9729 21.0059 21.0860 21.2197 21.3662 21.4158 21.5578 21.7380 21.9280 22.2963 22.4658 22.5447 22.5510 22.7473 22.8239 23.0408 23.1251 23.1284 23.2856 23.3673 23.4201 23.5778 23.7541 24.0036 24.1653 24.2962 24.3510 24.5507 24.6875 24.8815 24.9661 25.2233 25.4299 25.4814 25.7597 25.8412 26.0486 26.1078 26.2578 26.3629 26.7051 26.7691 26.9051 27.0923 27.1266 27.2961 27.4497 27.7010 27.9390 28.2446 28.3208 28.4439 28.6150 28.6446 28.8943 28.9480 28.9969 29.1669 29.2562 29.5497 29.6552 29.7890 29.8395 29.9590 30.1828 30.1917 30.4371 30.5488 30.5882 30.7162 31.0380 31.1586 31.3388 31.4364 31.7047 31.8769 32.0073 32.2838 32.3663 32.6299 32.7513 32.8217 33.0149 33.2362 33.4660 33.5847 33.6428 33.6874 34.0882 34.3046 34.4170 34.4617 34.6261 34.8000 35.1054 35.1191 35.3948 35.4853 35.6523 35.7538 35.8090 36.0531 36.1365 36.4280 36.4959 36.7404 36.8851 37.0167 37.1030 37.2142 37.3747 37.5054 37.5820 37.8466 38.0297 38.0558 38.1663 38.3128 38.4670 38.6975 38.7684 39.0359 39.1900 39.3844 39.5053 39.7882 39.8679 40.0062 40.2532 40.3158 40.3371 40.4966 40.6005 40.8859 41.0551 41.1706 41.4056 41.6827 41.7838 41.8980 41.9598 42.1634 42.2083 42.5185 42.6323 42.8203 42.8625 43.0329 43.0848 43.3655 43.4429 43.5143 43.5622 43.6330 43.8509 43.9484 44.0546 44.1783 44.3614 44.4709 44.5516 44.5632 44.9346 45.1194 45.1879 45.2124 45.2727 45.5355 45.8630 46.0205 46.2598 46.4115 46.4341 46.5762 46.7572 46.9158 47.1433 47.2883 47.3853 47.5288 47.7945 47.9818 48.1834 48.3595 48.4247 48.5257 48.7034 48.8741 49.0201 49.1624 49.4413 49.6229 49.7803 50.1441 50.2553 50.5642 50.7766 50.9219 50.9905 51.4570 51.7007 51.7744 51.9036 52.0196 52.1365 52.3486 52.5326 52.6215 52.6681 52.9774 53.0961 53.2215 53.3686 53.6917 53.7741 54.0289 54.2101 54.5094 54.6897 54.7241 55.0815 55.1086 55.3558 55.7312 55.9376 55.9698 56.0631 56.1501 56.5537 56.6319 56.9366 56.9955 57.0834 57.5941 57.7512 58.0242 58.2155 58.3017 58.6979 58.7121 58.9574 59.2546 59.3528 59.4600 59.6235 59.7690 59.9002 60.0406 60.2455 60.3737 60.7579 60.8791 61.2876 61.4471 61.6957 61.8416 61.9464 62.0810 62.3758 62.7470 62.7896 62.8962 63.1328 63.4689 63.7841 63.8886 64.0598 64.3038 64.5007 64.5386 64.7101 64.8100 64.9672 65.1177 65.3404 65.6794 65.6936 65.8358 65.8443 66.0590 66.2281 66.6442 66.6947 66.8327 66.9264 67.1149 67.1791 67.6441 67.7999 67.9928 68.1551 68.3077 68.5660 68.8309 68.9827 69.4928 69.7199 70.0850 70.4943 70.8816 71.2298 71.5618 72.0190 72.3175 72.5104 72.9215 73.0747 73.5844 73.6229 74.0002 74.2428 74.3229 74.4185 74.7303 75.1206 75.2824 75.4485 75.6085 76.0278 76.4714 76.5445 76.6101 76.7528 77.0059 77.1594 77.3464 77.4601 77.7232 77.7445 77.9675 78.1482 78.2805 78.6009 78.8176 78.9170 78.9266 79.0871 79.1855 79.3325 79.5101 79.6982 79.8528 79.9788 80.0354 80.2020 80.5244 80.7586 80.8713 80.9746 81.1189 81.2699 81.3323 81.4129 81.6702 81.8042 81.9794 82.1745 82.2210 82.2801 82.4647 82.6469 82.8156 82.9438 83.1816 83.2514 83.3331 83.3721 83.5039 83.7034 83.7851 83.9228 84.1824 84.3396 84.6086 84.7040 84.9098 85.0016 85.0780 85.1441 85.2214 85.3338 85.4839 85.6603 85.8641 85.9659 86.0404 86.4746 86.5099 86.7772 87.0192 87.0808 87.2087 87.3311 87.4134 87.7693 87.9117 88.0682 88.2885 88.3937 88.4685 88.6528 88.8114 88.8830 88.9861 89.0681 89.1968 89.2702 89.4131 89.5824 89.6320 89.6687 89.8102 90.0582 90.1978 90.3009 90.4780 90.5626 90.7772 90.9156 90.9288 91.1577 91.3495 91.5574 91.8255 91.8901 91.9471 91.9932 92.1609 92.4267 92.5294 92.6762 92.8091 92.9127 93.1107 93.1818 93.6061 93.7388 93.8151 93.9145 94.1205 94.2015 94.3255 94.5200 94.6230 94.7147 95.0207 95.1813 95.4058 95.4244 95.5696 95.7157 95.7547 95.9843 96.1851 96.3923 96.6579 96.6903 96.9282 97.1436 97.2722 97.4379 97.5797 97.6690 97.7775 97.8845 98.2231 98.5081 98.5828 98.7337 98.8468 98.9488 99.0597 99.2914 99.4001 99.4749 99.6018 99.7747 99.9912 100.2025 100.2640 100.6480 100.8740 100.9468 101.1391 101.4310 101.6239 101.6636 101.7540 101.8623 102.1062 102.3800 102.5442 102.8021 103.0936 103.2723 103.3363 103.4108 103.6730 103.9114 104.1736 104.2639 104.3184 104.4671 104.7429 104.9318 105.0880 105.1911 105.4522 105.6176 105.8395 105.8523 105.9925 106.3457 106.4287 106.6192 106.7569 106.8587 106.9277 107.1458 107.2539 107.3131 107.3999 107.6729 107.8057 107.9952 108.2170 108.5857 108.6251 108.7411 108.8341 109.1279 109.2061 109.3622 109.5660 109.8127 110.2866 110.3715 110.3948 110.5434 110.5979 110.8451 111.2711 111.4565 111.6169 111.8763 111.9661 112.0041 112.1619 112.4057 112.5594 112.7920 112.9618 113.1584 113.2649 113.3852 113.4897 113.8019 114.0114 114.2892 114.3586 114.7701 114.8032 114.9932 115.3174 115.4084 115.5157 115.6585 115.8510 116.1267 116.2045 116.4236 116.6268 116.8053 116.9680 117.1256 117.2885 117.6604 117.6965 117.9396 117.9621 118.1607 118.3333 118.5427 118.7390 118.9142 119.1453 119.2618 119.4529 119.6069 119.8944 120.0519 120.2050 120.2775 120.4972 120.8590 120.8742 121.1248 121.3967 121.5315 121.6422 121.8707 121.9383 122.3288 122.6244 123.0572 123.3011 123.3620 123.4955 123.5831 124.0728 124.3613 124.6476 125.3934 125.5210 126.0072 126.2584 126.3870 126.7653 127.0969 127.4933 127.7394 127.9850 128.1212 128.2280 128.7653 129.3390 129.5411 129.6626 129.9513 130.1435 130.4008 130.5554 130.8687 130.9904 131.2955 131.3635 131.5528 131.6824 131.8305 131.9505 132.0589 132.1912 132.5928 132.8013 132.9646 133.1411 133.4875 133.5937 133.8074 133.9528 134.1715 134.4161 135.1258 135.2980 135.5203 135.6622 135.9133 136.0739 136.4212 136.8089 136.8968 137.0364 137.2219 137.4868 137.7591 137.8883 138.1637 138.4679 138.6220 138.6547 139.0890 139.5041 139.7712 139.8294 140.0673 140.2618 140.6282 141.3303 141.5181 142.0899 142.2854 142.5139 142.8746 143.0163 143.2990 143.4882 144.0158 144.0863 144.2996 144.6467 144.8173 144.8927 145.8074 146.2052 146.4884 146.8330 146.9141 147.3319 147.5811 147.6319 147.8426 148.0032 148.0071 148.3783 148.7485 148.9823 149.3142 149.5335 149.5796 149.9126 150.0843 150.7151 151.1185 151.3922 151.5285 151.6244 151.9792 152.1660 153.1237 153.4780 153.7688 154.0674 154.4152 154.4796 154.8240 155.0935 155.3239 155.6183 155.8536 156.2127 156.4122 156.6164 156.7738 157.0016 157.3670 157.5906 157.6562 157.7954 158.1380 158.4676 158.7111 159.3287 159.8703 160.2113 160.5407 160.6760 161.5634 162.4411 163.9711 165.8868 166.3953 167.1225 167.1934 167.4672 168.9419 169.2762 169.6678 170.1440 170.8399 171.3634 172.3107 172.8123 173.6760 175.2682 175.9874 176.7614 179.0306 179.7909 182.4299 183.4852 186.2984 187.6878 189.2141 189.4837 190.5133 191.0143 193.8259 194.9950 196.0594 196.8466 199.2770 200.9450 201.9320 202.1127 204.8698 206.5686 209.2899 221.5464 222.8191 223.0436 223.4001 224.4090 224.8836 227.2076 228.2619 229.5329 230.2682 294.7878 295.6411 297.3042 299.8781 312.4083 313.3682 614.0709 614.9131 625.8658 628.1312 628.8392 631.7605 632.3524 634.1497 634.4545 635.6321 636.4951 636.6116 639.3182 640.5715 643.8401 648.6060 649.4469 653.5861 654.2712 712.0741 716.8052 878.6397 883.2848 901.8073 1214.5756 1216.3001 1217.1271 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 Cl Cl O 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 -0.081222 -0.099497 -0.377289 -0.390758 -0.320824 0.130530 -0.355432 -0.408521 0.566244 0.203864 -0.140109 -0.015032 -0.149772 -0.306660 0.056911 -0.135147 -0.246167 -0.208742 0.284820 0.063690 0.057101 0.311311 -0.263304 -0.216797 -0.099977 -0.120951 0.057695 0.094676 0.147284 0.129456 0.087791 0.098914 0.092685 0.091165 0.102874 0.148773 0.128102 0.157319 0.164604 0.160123 0.149387 0.158878 0.145772 0.146230 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 Cl Cl O 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 17.0812 17.0995 8.3773 8.3908 8.3208 6.8695 7.3554 7.4085 5.4338 5.7961 6.1401 6.0150 6.1498 6.3067 5.9431 6.1351 6.2462 6.2087 5.7152 5.9363 5.9429 5.6887 6.2633 6.2168 6.1000 6.1210 5.9423 0.9053 0.8527 0.8705 0.9122 0.9011 0.9073 0.9088 0.8971 0.8512 0.8719 0.8427 0.8354 0.8399 0.8506 0.8411 0.8542 0.8538 17.0000 17.0000 8.0000 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 -0.0812 -0.0995 -0.3773 -0.3908 -0.3208 0.1305 -0.3554 -0.4085 0.5662 0.2039 -0.1401 -0.0150 -0.1498 -0.3067 0.0569 -0.1351 -0.2462 -0.2087 0.2848 0.0637 0.0571 0.3113 -0.2633 -0.2168 -0.1000 -0.1210 0.0577 0.0947 0.1473 0.1295 0.0878 0.0989 0.0927 0.0912 0.1029 0.1488 0.1281 0.1573 0.1646 0.1601 0.1494 0.1589 0.1458 0.1462 1.2380 1.2042 1.9896 1.9876 2.0906 3.3659 2.8765 3.0307 3.8692 3.8469 3.8070 3.9944 3.5682 3.9694 3.9291 3.9261 4.1466 3.9786 3.7876 4.0687 4.0460 3.6800 4.0478 3.9675 3.9439 3.9590 3.8546 0.9983 1.0162 1.0240 0.9968 0.9977 0.9957 1.0112 1.0071 1.0275 1.0285 0.9969 1.0043 0.9960 1.0064 0.9945 1.0020 1.0031 1.2380 1.2042 1.9896 1.9876 2.0906 3.3659 2.8765 3.0307 3.8692 3.8469 3.8070 3.9944 3.5682 3.9694 3.9291 3.9261 4.1466 3.9786 3.7876 4.0687 4.0460 3.6800 4.0478 3.9675 3.9439 3.9590 3.8546 0.9983 1.0162 1.0240 0.9968 0.9977 0.9957 1.0112 1.0071 1.0275 1.0285 0.9969 1.0043 0.9960 1.0064 0.9945 1.0020 1.0031 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0553 0.1011 1.0054 0.9726 0.9191 0.9791 0.9420 0.9626 0.9336 1.0557 0.8659 1.3462 1.6407 1.5875 1.3747 0.8765 0.8584 0.9559 0.9410 0.9781 0.9978 0.9908 1.0025 0.9777 1.3024 1.3276 0.9846 0.9955 0.9863 1.4717 1.4725 0.9626 1.4153 0.9650 1.3608 0.9654 0.9586 0.9647 1.3803 1.3494 1.4408 0.9831 1.4366 0.9680 1.3665 0.9781 1.3784 0.9743 0 14 0 16 1 26 2 8 2 9 3 8 3 11 4 18 4 21 5 6 5 10 5 19 6 20 7 19 7 20 8 10 8 12 9 11 9 13 9 27 10 28 10 29 11 30 11 31 12 14 12 15 13 32 13 33 13 34 14 16 15 17 15 35 16 18 16 36 17 18 17 37 19 38 20 39 21 22 21 23 22 24 22 40 23 25 23 41 24 26 24 42 25 26 25 43 -0.024776545 -2044.722833436105 23.46361 -24.01039 -0.54678 -0.90854 -0.37370 -1.28223 -9.36697 8.71339 -0.65358 1.53956 3.91326