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 2811.2050656537 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 5.318e-06 Time for diagonalization 0.362 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.265 sec Total time needed 0.632 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 "WATER" 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 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.5s) GEPOL surface points 1888 GEPOL Volume 2884.8386 GEPOL Surface-area 1368.1193 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.9s -2044.68605718 2811.20506565 -4855.89112283 -8393.49731319 3537.60619035 -0.03112484 -4083.39896845 2038.71291127 2.00292986 104.999902683573 104.999902683573 209.999805367147 -149.991371543478 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 -2765.3316 -2765.3196 -524.8434 -524.0182 -523.8142 -394.9559 -393.2124 -392.3676 -283.0911 -281.8041 -281.7527 -281.7319 -281.4491 -281.4317 -281.1288 -280.9647 -280.9061 -280.8904 -280.2573 -280.1616 -280.1350 -280.0683 -280.0611 -280.0473 -279.9787 -279.9224 -279.2019 -260.6361 -260.6202 -199.4726 -199.4534 -199.2430 -199.2279 -199.2248 -199.2186 -33.5977 -33.1387 -33.1292 -30.7247 -28.2357 -27.8545 -27.6979 -26.4725 -26.3784 -26.0319 -25.2017 -24.2514 -24.0299 -23.4700 -23.2802 -22.9494 -21.8750 -20.9411 -20.3910 -20.2155 -20.0844 -19.8670 -19.5006 -19.1247 -18.8380 -17.9715 -17.8923 -17.3968 -17.1414 -16.7682 -16.4473 -16.2002 -16.0810 -15.9096 -15.2116 -15.1798 -15.0870 -14.7146 -14.6232 -14.5939 -14.5235 -14.4241 -14.2419 -14.2043 -14.1223 -13.9037 -13.6451 -13.4949 -13.3033 -13.1324 -12.9979 -12.6303 -12.5251 -12.4125 -12.2841 -11.9079 -11.8756 -11.6189 -11.3694 -11.2473 -11.2435 -10.8247 -10.6712 -10.2362 -10.1442 -9.7895 -9.7478 -9.4649 -9.2389 -8.4839 1.0450 1.1882 1.5577 1.7733 2.1668 2.9516 3.0775 3.3435 3.4518 3.9111 4.0260 4.1240 4.2275 4.4016 4.6272 4.6513 4.7127 4.9418 5.0386 5.1299 5.2459 5.2746 5.4493 5.6274 5.6571 5.7673 5.8295 5.8834 5.9989 6.0290 6.0814 6.2978 6.4306 6.4993 6.9106 6.9754 7.2036 7.2803 7.4316 7.5649 7.6902 7.8030 7.9212 8.0260 8.0655 8.1440 8.2729 8.3535 8.3806 8.5879 8.7095 8.8225 8.8719 8.9628 9.0390 9.1747 9.2421 9.3592 9.5193 9.6153 9.7540 9.9799 10.0119 10.1551 10.3242 10.3750 10.4735 10.5111 10.6652 10.7591 10.9473 10.9936 11.0291 11.1846 11.1944 11.3004 11.3929 11.5150 11.7447 11.8563 11.9229 12.0736 12.1007 12.1136 12.2076 12.3319 12.4020 12.5287 12.5704 12.7636 12.8475 12.9816 13.0500 13.1094 13.2056 13.3136 13.4165 13.4667 13.5441 13.6616 13.7204 13.8893 13.9859 14.0405 14.1079 14.1854 14.2919 14.3757 14.4254 14.5684 14.6505 14.7956 14.8473 14.8823 14.9628 15.0772 15.1857 15.3112 15.4318 15.5222 15.5843 15.6680 15.8561 15.9850 16.0800 16.1909 16.3302 16.4895 16.6393 16.8235 16.8481 17.0881 17.2224 17.3142 17.3818 17.4970 17.6109 17.7115 17.9272 18.0880 18.1377 18.2879 18.3901 18.4404 18.5529 18.7418 18.8290 19.1048 19.2797 19.4689 19.5504 19.7482 19.8367 19.8925 20.0471 20.0664 20.2840 20.3893 20.5562 20.6204 20.7712 20.9891 21.0469 21.2438 21.2974 21.4597 21.5850 21.7854 21.8844 21.9790 22.3038 22.4338 22.5222 22.7415 22.8834 22.9895 23.0477 23.0746 23.2420 23.2713 23.5072 23.6558 23.7516 24.0010 24.0486 24.1609 24.3507 24.5347 24.5783 24.6932 25.1411 25.2881 25.3630 25.4190 25.5968 25.7575 25.8686 25.9158 26.0382 26.3482 26.4294 26.5519 26.6294 26.9873 27.0592 27.3101 27.5374 27.6650 27.9081 27.9647 28.2311 28.5459 28.7056 28.8166 28.9076 28.9571 29.1557 29.2616 29.3497 29.5239 29.6722 29.7624 29.8083 30.0408 30.1246 30.2579 30.3906 30.4959 30.5379 30.7864 30.8282 31.0434 31.2967 31.3496 31.6133 31.8433 31.9086 32.0540 32.2943 32.4313 32.4580 32.5354 32.6370 32.7785 33.0113 33.2613 33.6011 33.7374 33.7495 33.9906 34.0793 34.2214 34.4544 34.5169 34.8706 34.9125 35.3328 35.4300 35.4990 35.5714 35.6788 35.8824 36.0941 36.3291 36.4157 36.5959 36.6712 36.8487 36.9896 37.2166 37.4499 37.5513 37.6039 37.8148 37.8965 38.1651 38.2342 38.3198 38.4774 38.5958 38.8220 38.9435 39.0217 39.3160 39.3497 39.5330 39.7113 39.9704 40.0144 40.1430 40.1846 40.4136 40.4889 40.5942 40.8187 41.0299 41.2717 41.3538 41.5023 41.5821 41.8382 41.9279 42.1779 42.2807 42.5024 42.5920 42.7918 42.8886 42.9867 43.1456 43.2856 43.4471 43.5528 43.5991 43.7710 43.9370 44.0788 44.1983 44.3506 44.5119 44.6041 44.7224 44.9296 45.0831 45.1748 45.3575 45.5775 45.7637 45.9795 46.1312 46.2427 46.2847 46.4959 46.5465 46.6518 46.8482 46.9900 47.1936 47.2519 47.5794 47.7525 47.8445 48.0351 48.2591 48.3259 48.4149 48.7271 48.9769 49.0840 49.1992 49.4012 49.5900 49.6912 49.8989 50.1728 50.4260 50.6089 50.7963 50.9056 51.0412 51.3045 51.5190 51.8691 51.9608 52.2000 52.2977 52.4622 52.6896 52.7371 52.7947 53.0166 53.2657 53.3761 53.5891 53.8501 53.8566 54.2016 54.2857 54.5873 54.7828 54.9967 55.2446 55.3376 55.4843 55.5754 55.8431 56.0423 56.0899 56.2810 56.6457 56.8520 56.8919 57.1050 57.2293 57.6290 57.6937 57.8524 58.2410 58.3176 58.5969 58.7907 58.8978 59.0527 59.3906 59.4948 59.6764 59.7965 59.8999 60.0701 60.2475 60.4759 60.6648 60.7965 61.1989 61.3258 61.4681 61.6228 61.8655 62.0170 62.4605 62.6139 62.7799 62.9029 63.1728 63.6283 63.7971 64.0349 64.1880 64.3117 64.5458 64.6150 64.7410 64.8011 65.0053 65.1663 65.3161 65.5772 65.7347 65.8697 66.0593 66.2655 66.4635 66.6989 66.7984 66.9025 67.1754 67.2993 67.4654 67.6660 67.7464 67.9495 68.2243 68.5289 68.6687 69.0387 69.3158 69.5722 69.8820 69.9819 70.2616 70.7299 71.1433 71.4834 72.0431 72.3229 72.5712 72.7631 72.9310 73.1485 73.7448 74.0060 74.2862 74.3790 74.5267 74.7201 75.0453 75.1101 75.2761 75.5747 75.6441 76.2052 76.4797 76.6227 76.6936 76.8373 76.9307 77.1820 77.3765 77.5372 77.7143 77.7860 77.9231 77.9929 78.1796 78.5142 78.5871 78.8299 79.1297 79.2718 79.3666 79.4610 79.5024 79.6390 79.8480 79.9822 80.2267 80.3998 80.6358 80.7177 80.9715 81.0312 81.1870 81.3275 81.4770 81.5007 81.8159 81.8259 81.9530 82.1321 82.4759 82.5364 82.6077 82.7579 82.9351 83.0017 83.1534 83.3288 83.4741 83.6089 83.6900 83.8088 83.9702 84.1060 84.1691 84.5240 84.6526 84.7940 84.9514 85.1065 85.1924 85.3720 85.5169 85.7346 85.7961 86.0295 86.0721 86.2948 86.4105 86.6582 86.8022 87.0037 87.0243 87.1439 87.2895 87.3813 87.7154 87.8463 87.9475 87.9746 88.2412 88.4185 88.4798 88.7104 88.7876 88.8940 89.1412 89.2359 89.3498 89.4841 89.6144 89.7368 89.9542 90.0464 90.1533 90.2356 90.4035 90.5164 90.6834 90.7445 90.8447 90.9467 91.5291 91.6194 91.8050 91.9065 91.9648 92.0297 92.1242 92.3432 92.4099 92.6701 92.7419 92.9110 93.0277 93.1329 93.2630 93.5114 93.7262 93.8533 93.9916 94.1960 94.3192 94.5473 94.6145 94.7030 94.9745 95.1266 95.2746 95.3521 95.5626 95.7977 95.9557 96.0330 96.2706 96.3750 96.5701 96.7053 96.8426 96.9632 97.0169 97.1364 97.2485 97.4846 97.6493 97.7202 97.8843 98.0196 98.2043 98.3338 98.4755 98.5780 98.7556 98.8767 99.1223 99.2792 99.3511 99.6753 99.8051 100.0006 100.1597 100.2713 100.5541 100.8381 100.8578 100.9928 101.2360 101.4741 101.7050 101.7255 101.8843 102.0975 102.2985 102.3536 102.7071 102.7579 102.9910 103.3307 103.5468 103.6820 103.9007 103.9177 104.2711 104.4123 104.5327 104.7970 105.0119 105.0918 105.2554 105.4381 105.5672 105.7804 105.8565 105.9581 105.9852 106.3847 106.4364 106.7123 106.8018 106.9898 107.1229 107.2453 107.4080 107.4738 107.6813 107.8627 108.0338 108.1734 108.4743 108.5602 108.7382 108.9554 109.0366 109.2576 109.4576 109.5701 109.6049 109.8631 110.1636 110.3125 110.4264 110.7388 110.8531 111.0577 111.3092 111.3679 111.5513 111.9356 112.2636 112.4004 112.4790 112.8228 112.9182 113.1732 113.1868 113.3572 113.5852 113.8688 114.0068 114.1378 114.2821 114.4470 114.6455 114.8045 114.8902 115.1196 115.2314 115.3753 115.5638 115.7526 115.9844 116.2375 116.4012 116.5060 116.6784 117.0377 117.0753 117.3155 117.3790 117.5438 117.7381 117.9538 118.1326 118.3642 118.6778 118.8031 119.0314 119.0856 119.2884 119.5850 119.6976 119.9268 120.0167 120.1525 120.4011 120.5372 120.7557 120.9062 120.9891 121.0438 121.1936 121.3976 121.5712 121.9142 122.0607 122.5959 122.6532 122.9991 123.1307 123.3372 123.5878 124.1537 124.4056 124.7744 125.3814 125.5857 126.0395 126.1584 126.2722 126.4256 126.6816 126.8489 127.2227 127.5958 128.2473 128.5250 128.5886 128.7121 128.9717 129.2908 129.6124 129.9583 130.4431 130.6609 130.6773 130.8585 131.0208 131.2749 131.6088 131.6904 131.7407 131.9420 131.9808 132.0707 132.2045 132.5606 132.7788 132.9977 133.3409 133.6650 133.8220 133.8898 134.2016 134.4173 134.5588 134.7338 134.9701 135.5782 135.7018 135.9206 136.0164 136.4410 136.6105 137.0822 137.2929 137.5695 137.7835 138.1030 138.1933 138.3808 138.7251 138.8224 139.0970 139.6631 139.7146 139.7806 139.8253 140.2000 140.6834 141.3579 141.5633 141.8525 142.0345 142.3991 142.8830 143.1549 143.4126 143.5571 143.7709 144.0161 144.5091 144.6322 144.7403 145.1451 145.2917 145.8690 146.0864 146.6573 146.7048 146.9953 147.3996 147.5043 147.6550 147.9232 148.0024 148.2861 148.3837 148.5310 148.7385 148.9110 149.4113 149.6084 150.2809 150.4391 150.7559 151.0632 151.2639 151.6793 151.9505 152.4582 152.6125 152.8472 153.0250 153.7011 153.8408 154.3633 154.6310 154.8291 154.9823 155.2023 155.8501 156.1444 156.3498 156.5588 156.5954 156.6357 157.1659 157.3025 157.4563 157.6346 158.1375 158.4090 158.7168 159.1223 159.5648 159.7515 160.4233 160.5739 160.9063 161.7770 162.3598 162.8731 164.5879 165.6816 166.7264 167.1437 168.4943 168.7494 169.6769 170.1260 170.5641 170.7705 171.8568 172.4684 172.8149 173.4248 174.6147 175.9367 177.0143 178.3642 179.3704 182.8344 183.2100 186.1606 188.2574 188.4320 189.2378 190.6968 191.0463 193.1760 194.5866 195.2642 196.7547 198.0943 201.3202 201.6952 203.9712 205.2392 206.2718 208.5419 221.5532 222.8430 223.0469 223.4019 224.6066 224.9175 227.2357 228.3295 229.5366 230.3432 294.7929 295.7384 297.3331 299.7156 312.4189 313.3357 614.2861 616.7082 625.9398 628.3425 628.5281 631.5684 632.0242 634.3463 634.5776 636.0964 636.5856 636.9303 639.6813 641.3098 643.0543 648.1839 649.8251 653.6738 654.5943 712.0769 716.6878 879.1315 884.6588 901.5349 1214.3302 1214.6639 1218.0627 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 -0.080766 -0.101636 -0.403398 -0.369329 -0.335208 0.114069 -0.333309 -0.403392 0.598173 0.134929 -0.093354 0.004560 -0.143192 -0.290991 0.052600 -0.160690 -0.227102 -0.222797 0.267705 0.055841 0.051872 0.268416 -0.243538 -0.165379 -0.116212 -0.145771 0.075224 0.083224 0.130039 0.131647 0.118690 0.084154 0.106764 0.084205 0.098887 0.163233 0.127994 0.156429 0.170641 0.161048 0.152727 0.151553 0.147645 0.143795 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 17.0808 17.1016 8.4034 8.3693 8.3352 6.8859 7.3333 7.4034 5.4018 5.8651 6.0934 5.9954 6.1432 6.2910 5.9474 6.1607 6.2271 6.2228 5.7323 5.9442 5.9481 5.7316 6.2435 6.1654 6.1162 6.1458 5.9248 0.9168 0.8700 0.8684 0.8813 0.9158 0.8932 0.9158 0.9011 0.8368 0.8720 0.8436 0.8294 0.8390 0.8473 0.8484 0.8524 0.8562 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 -0.0808 -0.1016 -0.4034 -0.3693 -0.3352 0.1141 -0.3333 -0.4034 0.5982 0.1349 -0.0934 0.0046 -0.1432 -0.2910 0.0526 -0.1607 -0.2271 -0.2228 0.2677 0.0558 0.0519 0.2684 -0.2435 -0.1654 -0.1162 -0.1458 0.0752 0.0832 0.1300 0.1316 0.1187 0.0842 0.1068 0.0842 0.0989 0.1632 0.1280 0.1564 0.1706 0.1610 0.1527 0.1516 0.1476 0.1438 1.2404 1.2020 1.9716 2.0066 2.0704 3.3631 2.8820 3.0259 3.8389 3.9293 3.8380 3.9387 3.5827 3.9502 3.9279 3.8364 4.1691 4.0327 3.7696 4.0725 4.0466 3.7259 4.0266 3.9251 3.9591 3.9943 3.8343 1.0021 1.0256 1.0184 0.9946 1.0032 1.0064 1.0013 1.0042 1.0125 1.0273 0.9973 1.0081 0.9960 1.0046 0.9990 1.0011 1.0064 1.2404 1.2020 1.9716 2.0066 2.0704 3.3631 2.8820 3.0259 3.8389 3.9293 3.8380 3.9387 3.5827 3.9502 3.9279 3.8364 4.1691 4.0327 3.7696 4.0725 4.0466 3.7259 4.0266 3.9251 3.9591 3.9943 3.8343 1.0021 1.0256 1.0184 0.9946 1.0032 1.0064 1.0013 1.0042 1.0125 1.0273 0.9973 1.0081 0.9960 1.0046 0.9990 1.0011 1.0064 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0520 0.1101 1.0002 0.9341 0.9518 1.0295 0.9536 0.9277 0.9360 1.0593 0.8642 1.3562 1.6365 1.5904 1.3698 0.8923 0.9021 0.9518 0.9607 0.9915 0.9988 0.9905 0.9700 1.0045 1.3233 1.2172 0.9848 0.9793 0.9929 1.4555 0.1020 1.4818 0.9884 1.4367 0.9683 1.3635 0.9766 0.9558 0.9663 1.3844 1.3572 1.4408 0.9850 1.4387 0.9569 1.3672 0.9796 1.3853 0.9742 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 14 17 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 -0.027001594 -2044.713058772770 21.85974 -20.00634 1.85340 -11.78611 9.94489 -1.84122 11.24894 -10.68181 0.56713 2.67335 6.79512