Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 Cl Cl F F O N N N 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 1 1 2 2 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 383.11490639999977 AuxInfo=1/0/N:26,20,17,19,12,11,24,15,10,9,22,16,14,13,23,18,25,21,1,2,3,4,6,8,7,5/E:(19,20)(21,22)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,24.2,26.1/rA:41nClClFFO1NNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s9;s10s11;s9s10;s9;s10s14;s6s14;s15;s1s2s13;s16;s17s19;s5s6;s21;s8s22;s7s22;s3s4s23;s7;s9;s10;s11;s11;s12;s12;s17;s19;s20;s6;s24;s25;s26;s26;s26;/rC:-2.7359,-2.7752,.0048;-5.2206,-1.3036,.2197;3.0174,.305,2.7249;3.8007,-1.7308,2.8175;1.3611,.698,-1.8087;1.1381,1.0452,.4204;5.0556,-.9147,-.825;4.8255,-1.2128,.4482;-1.5158,.0445,-1.0736;-3.4679,1.2061,-.902;-1.7793,.5406,-2.5222;-3.108,1.3298,-2.4048;-2.9447,-.1843,-.6401;-1.2239,1.2687,-.2363;-2.4249,1.9822,-.136;-.0862,1.739,.3974;-2.5195,3.1595,.5744;-3.5497,-1.2695,-.204;-.1808,2.9268,1.1311;-1.3738,3.6234,1.2186;1.7914,.5745,-.6722;3.0731,-.0977,-.4179;3.6334,-.7251,.7172;4.0397,-.2595,-1.3903;3.0391,-.904,2.0698;6.295,-1.3035,-1.464;-.8265,-.7896,-.9868;-4.5028,1.4217,-.6506;-1.889,-.3141,-3.19;-.9538,1.1455,-2.8884;-3.0137,2.373,-2.7048;-3.8918,.8798,-3.0142;-3.455,3.698,.6511;.6957,3.3026,1.6449;-1.4117,4.5343,1.801;1.6798,1.1718,1.2617;4.0637,.0569,-2.4202;2.0188,-1.287,2.0486;6.8181,-.4262,-1.8361;6.0978,-1.9821,-2.2903;6.918,-1.805,-.7315; 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 1443 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 204 Dim 1038 ENuc 2635.7211479388 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 3.652e-06 Time for diagonalization 0.429 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.266 sec Total time needed 0.699 sec 17 17 9 9 8 7 7 7 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 1 383.11490639999977 AuxInfo=1/0/N:26,20,17,19,12,11,24,15,10,9,22,16,14,13,23,18,25,21,1,2,3,4,6,8,7,5/E:(19,20)(21,22)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,24.2,26.1/rA:41nClClFFO1NNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s9;s10s11;s9s10;s9;s10s14;s6s14;s15;s1s2s13;s16;s17s19;s5s6;s21;s8s22;s7s22;s3s4s23;s7;s9;s10;s11;s11;s12;s12;s17;s19;s20;s6;s24;s25;s26;s26;s26;/rC:-2.7359,-2.7752,.0048;-5.2206,-1.3036,.2197;3.0174,.305,2.7249;3.8007,-1.7308,2.8175;1.3611,.698,-1.8087;1.1381,1.0452,.4204;5.0556,-.9147,-.825;4.8255,-1.2128,.4482;-1.5158,.0445,-1.0736;-3.4679,1.2061,-.902;-1.7793,.5406,-2.5222;-3.108,1.3298,-2.4048;-2.9447,-.1843,-.6401;-1.2239,1.2687,-.2363;-2.4249,1.9822,-.136;-.0862,1.739,.3974;-2.5195,3.1595,.5744;-3.5497,-1.2695,-.204;-.1808,2.9268,1.1311;-1.3738,3.6234,1.2186;1.7914,.5745,-.6722;3.0731,-.0977,-.4179;3.6334,-.7251,.7172;4.0397,-.2595,-1.3903;3.0391,-.904,2.0698;6.295,-1.3035,-1.464;-.8265,-.7896,-.9868;-4.5028,1.4217,-.6506;-1.889,-.3141,-3.19;-.9538,1.1455,-2.8884;-3.0137,2.373,-2.7048;-3.8918,.8798,-3.0142;-3.455,3.698,.6511;.6957,3.3026,1.6449;-1.4117,4.5343,1.801;1.6798,1.1718,1.2617;4.0637,.0569,-2.4202;2.0188,-1.287,2.0486;6.8181,-.4262,-1.8361;6.0978,-1.9821,-2.2903;6.918,-1.805,-.7315; 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" 383.11490639999977 AuxInfo=1/0/N:26,20,17,19,12,11,24,15,10,9,22,16,14,13,23,18,25,21,1,2,3,4,6,8,7,5/E:(19,20)(21,22)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,24.2,26.1/rA:41nClClFFO1NNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s9;s10s11;s9s10;s9;s10s14;s6s14;s15;s1s2s13;s16;s17s19;s5s6;s21;s8s22;s7s22;s3s4s23;s7;s9;s10;s11;s11;s12;s12;s17;s19;s20;s6;s24;s25;s26;s26;s26;/rC:-2.7359,-2.7752,.0048;-5.2206,-1.3036,.2197;3.0174,.305,2.7249;3.8007,-1.7308,2.8175;1.3611,.698,-1.8087;1.1381,1.0452,.4204;5.0556,-.9147,-.825;4.8255,-1.2128,.4482;-1.5158,.0445,-1.0736;-3.4679,1.2061,-.902;-1.7793,.5406,-2.5222;-3.108,1.3298,-2.4048;-2.9447,-.1843,-.6401;-1.2239,1.2687,-.2363;-2.4249,1.9822,-.136;-.0862,1.739,.3974;-2.5195,3.1595,.5744;-3.5497,-1.2695,-.204;-.1808,2.9268,1.1311;-1.3738,3.6234,1.2186;1.7914,.5745,-.6722;3.0731,-.0977,-.4179;3.6334,-.7251,.7172;4.0397,-.2595,-1.3903;3.0391,-.904,2.0698;6.295,-1.3035,-1.464;-.8265,-.7896,-.9868;-4.5028,1.4217,-.6506;-1.889,-.3141,-3.19;-.9538,1.1455,-2.8884;-3.0137,2.373,-2.7048;-3.8918,.8798,-3.0142;-3.455,3.698,.6511;.6957,3.3026,1.6449;-1.4117,4.5343,1.801;1.6798,1.1718,1.2617;4.0637,.0569,-2.4202;2.0188,-1.287,2.0486;6.8181,-.4262,-1.8361;6.0978,-1.9821,-2.2903;6.918,-1.805,-.7315; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 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! ( 0.4s) GEPOL surface points 1782 GEPOL Volume 2754.8260 GEPOL Surface-area 1376.9634 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.7s -2054.63805288 2635.72114794 -4690.35920082 -8063.28903714 3372.92983633 -0.03367490 -4103.38115898 2048.74310610 2.00287735 102.000077394049 102.000077394049 204.000154788097 -148.630426806935 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.6186 -2765.6157 -674.9839 -674.9669 -522.8488 -395.1085 -393.5877 -393.4493 -284.3525 -283.0829 -282.6401 -281.1157 -280.9524 -280.9300 -280.4961 -280.4743 -280.2501 -280.1778 -280.1660 -280.0504 -279.9968 -279.7841 -279.7675 -279.7084 -279.5731 -279.5382 -260.9129 -260.9101 -199.7568 -199.7544 -199.5098 -199.5083 -199.5072 -199.5050 -37.6946 -36.0544 -32.7188 -32.0441 -29.1516 -28.5456 -27.7639 -26.8588 -26.1516 -25.9439 -25.3585 -24.0701 -23.6125 -23.5400 -23.2455 -22.8164 -22.0447 -21.0901 -20.7055 -19.8765 -19.5046 -19.0765 -18.7303 -18.5268 -18.1583 -18.0943 -17.7950 -17.6810 -17.2422 -16.7406 -16.4810 -16.3156 -16.0490 -15.9032 -15.4848 -15.3663 -15.1068 -15.0234 -14.8582 -14.6558 -14.5647 -14.3341 -14.3194 -14.1560 -13.8221 -13.7013 -13.6457 -13.5287 -13.1545 -12.8521 -12.7848 -12.5496 -12.3864 -12.2439 -11.9916 -11.8264 -11.6627 -11.6459 -11.5133 -11.2158 -11.0197 -10.8009 -10.3030 -9.8903 -9.7187 -9.2763 -8.8717 -8.7200 0.8854 1.5927 1.7634 2.0072 2.4779 2.5441 3.2946 3.5478 3.6977 3.8891 4.0129 4.2528 4.4584 4.4917 4.6734 4.7325 4.8209 4.9599 5.0949 5.2464 5.3388 5.5189 5.6823 5.7971 5.9638 6.0935 6.1047 6.3298 6.4102 6.4844 6.8089 6.8833 7.0365 7.1728 7.2412 7.3263 7.5120 7.5602 7.6025 7.7222 7.8020 7.9498 8.0896 8.2417 8.3732 8.4632 8.5217 8.6168 8.7750 8.8105 8.9674 9.1651 9.2926 9.3911 9.4414 9.6162 9.7010 9.8045 9.8870 9.9763 10.0927 10.1627 10.2993 10.4985 10.6042 10.7036 10.8997 11.0446 11.2365 11.3466 11.4964 11.5490 11.5751 11.6492 11.6734 11.8465 11.9161 12.0533 12.1485 12.2357 12.3590 12.4442 12.5158 12.5791 12.6029 12.7617 12.8340 12.9631 13.1794 13.3512 13.4396 13.5020 13.6732 13.7186 13.8012 13.8669 14.0334 14.1672 14.2447 14.4161 14.4404 14.5206 14.7053 14.8249 14.9300 15.0088 15.0675 15.1311 15.2548 15.3434 15.4287 15.4708 15.6364 15.7934 15.8280 15.9379 16.0267 16.2215 16.3070 16.4919 16.6667 16.7344 16.8330 17.1257 17.2707 17.3861 17.4466 17.6400 17.7827 17.8578 17.9711 18.1258 18.3999 18.5299 18.6647 18.8877 18.9932 19.1272 19.2843 19.4218 19.4731 19.6058 19.6852 20.1281 20.2068 20.4031 20.4573 20.5715 20.6437 20.8576 21.0277 21.0729 21.2778 21.3499 21.5175 21.6260 21.7000 21.7676 22.0097 22.0798 22.1484 22.4089 22.4712 22.5897 22.6144 22.8546 23.0106 23.0805 23.2721 23.3140 23.6304 23.6617 23.9102 24.1472 24.4505 24.6398 24.6559 24.8212 25.0032 25.1185 25.3757 25.5736 25.7718 25.9766 26.0495 26.2244 26.3075 26.5498 26.6502 26.7977 26.8967 27.0848 27.4342 27.5509 27.7485 27.9155 27.9309 27.9838 28.1629 28.2712 28.5770 28.6732 28.8020 28.9222 29.0465 29.1177 29.2736 29.6822 29.7519 30.0171 30.0558 30.1243 30.4624 30.5398 30.6470 30.9704 31.1240 31.1604 31.2236 31.3705 31.6500 31.7677 31.8592 32.0825 32.1828 32.3123 32.3552 32.5151 32.6405 32.7997 32.9270 33.1190 33.1492 33.3402 33.4839 33.6415 33.8731 33.9898 34.2200 34.3326 34.5600 34.7133 34.8742 35.2018 35.3581 35.4697 35.8011 35.8591 36.0493 36.3052 36.4770 36.5436 36.8632 36.9044 37.1800 37.5055 37.6268 37.8136 37.9527 38.1341 38.2656 38.3695 38.3991 38.6198 38.8395 39.0062 39.1849 39.3515 39.7227 39.9545 40.0360 40.1454 40.3104 40.4522 40.7425 40.7665 40.9258 41.1414 41.2568 41.2890 41.4828 41.6645 41.8085 41.9784 42.2472 42.2536 42.4559 42.5477 42.7360 42.8127 42.8664 43.0753 43.1795 43.6041 43.8468 43.9299 43.9579 44.1224 44.3411 44.3715 44.6986 44.8825 45.1561 45.3030 45.4648 45.6306 45.9080 46.1387 46.3430 46.4317 46.6376 46.8568 47.0896 47.3101 47.5708 47.8701 47.9357 48.4100 48.4505 48.6364 48.8686 48.9547 49.2174 49.3735 49.5915 49.8257 49.8996 50.1991 50.5849 50.5939 50.8020 50.8835 50.9250 51.0228 51.0862 51.2932 51.4637 51.6218 52.0721 52.1470 52.2256 52.2987 52.3965 52.5935 52.7595 52.8274 53.0216 53.1378 53.3382 53.7075 53.8313 53.8835 54.0092 54.3591 54.4430 54.4714 54.6535 54.8638 55.2069 55.6464 56.1462 56.3652 56.6979 56.8470 57.0357 57.1190 57.2708 57.5011 57.9395 58.2375 58.3912 58.5637 58.7757 59.0002 59.1478 59.2127 59.5225 59.6704 59.7186 59.8846 59.9386 60.2283 60.3178 60.6114 60.7252 61.0649 61.1056 61.4328 61.6035 61.9507 62.0375 62.4256 62.7776 62.8949 63.1649 63.3468 63.5136 63.6298 63.6777 63.9209 64.1300 64.1680 64.3679 64.7819 64.8780 65.1249 65.2040 65.3616 65.6419 65.9918 66.0147 66.0529 66.1871 66.3542 66.6845 66.8016 67.0629 67.3958 67.6114 67.8916 68.0136 68.4611 68.8148 69.1366 69.2574 69.2790 69.6035 69.7076 69.9508 70.3305 70.5606 70.8463 71.1918 71.3664 71.6422 71.7975 71.9472 72.3578 72.4697 72.7697 73.0991 73.3333 73.6194 73.8634 73.9185 74.1557 74.4641 74.6299 74.7195 75.0734 75.1590 75.5380 75.7443 75.8989 76.1353 76.7366 76.7728 77.0226 77.1448 77.3762 77.5927 77.8141 78.0024 78.2151 78.4103 78.6334 78.6946 78.8350 78.8727 78.9581 79.2974 79.5107 79.7976 79.9369 80.0433 80.1318 80.1618 80.3652 80.6013 80.9269 81.2115 81.5671 81.6841 81.7748 81.8908 82.0368 82.3393 82.4678 82.5330 82.6708 82.8802 82.9456 83.2300 83.4420 83.6672 83.7666 83.8629 83.9703 84.2569 84.2994 84.5287 84.5876 84.7710 85.0386 85.0781 85.4120 85.4803 85.5722 85.7229 85.9587 86.1424 86.4222 86.5674 86.6139 86.8915 87.1827 87.2445 87.3080 87.4438 87.5861 87.8980 88.0506 88.1222 88.4394 88.4759 88.6272 88.9551 89.0176 89.1076 89.3004 89.4808 89.5175 89.6193 89.8560 89.8833 90.2064 90.3766 90.4633 90.5037 90.5489 90.6985 91.0147 91.2997 91.4192 91.5201 91.7889 91.9573 92.1374 92.3376 92.3902 92.4726 92.5494 92.7267 92.7888 93.1080 93.2569 93.3455 93.4380 93.6505 93.7703 94.0360 94.2434 94.4160 94.4844 94.7253 94.7943 94.9972 95.0714 95.2493 95.3292 95.7410 95.7910 95.9538 96.1336 96.2835 96.5417 96.6900 96.8758 96.9954 97.0937 97.2141 97.3159 97.3936 97.4897 97.6893 97.8171 98.0786 98.1047 98.4216 98.4934 98.6317 98.8157 98.8990 99.0353 99.1435 99.5721 99.7429 99.9935 100.2318 100.3731 100.4549 100.6504 100.8524 101.1442 101.2087 101.4016 101.6297 101.7024 102.1030 102.1988 102.3677 102.5220 102.6018 102.8781 103.0853 103.4137 103.4879 103.7920 103.8454 103.9930 104.1922 104.4986 104.7570 104.9924 105.4789 105.5211 105.6117 105.7145 105.7879 106.0423 106.3676 106.4264 106.5217 106.6591 106.9086 107.1124 107.2972 107.4068 107.6307 107.7936 107.9845 108.0479 108.2752 108.3305 108.5393 108.5977 108.9470 109.0045 109.1789 109.3438 109.3871 109.5865 109.7319 110.0843 110.2052 110.2948 110.5489 110.6209 110.9346 111.1022 111.3287 111.5435 111.7183 111.8448 112.2960 112.5267 112.6334 112.8616 112.9846 113.2450 113.4456 113.6083 113.6591 114.0037 114.0989 114.1908 114.2414 114.4470 114.6916 115.0068 115.0386 115.1736 115.6734 115.8706 115.9626 116.2347 116.3675 116.9183 117.3085 117.3996 117.5863 117.6141 117.8257 117.9584 118.4712 118.6104 118.6853 118.7476 118.9583 119.0677 119.3133 119.5369 119.8213 119.9713 120.1354 120.2344 120.5144 120.6993 120.7900 120.9542 121.1214 121.3934 121.8517 122.1302 122.2365 122.3547 122.5102 123.0032 123.2283 123.5882 123.7362 124.2027 124.2898 124.6277 124.9058 124.9902 125.4024 125.6461 125.9229 126.3034 126.4484 126.6549 127.0333 127.4027 127.6787 128.0983 128.4100 128.8008 128.9858 129.3009 129.5574 129.9461 130.0536 130.2285 130.6743 130.7491 130.9178 131.0592 131.2757 131.5943 131.9367 132.2209 132.4627 132.7617 133.3483 133.5752 133.6412 134.0253 134.4037 134.8084 134.9802 135.4936 135.5769 135.6725 136.0871 136.1398 136.4750 136.7076 137.0618 137.2297 137.5543 137.9098 138.0547 138.4416 138.7304 138.9613 139.1858 139.4285 139.9511 140.1473 140.3616 140.6211 141.0628 141.2347 141.5046 141.8851 142.1806 142.4578 142.5423 142.7054 143.0177 143.2972 143.6114 143.7796 144.1363 144.3969 144.4531 144.5696 145.2004 145.4195 145.4516 145.8536 146.3301 146.6263 146.7359 147.1998 147.4410 147.6932 147.8861 147.9146 148.2992 148.3616 148.7949 148.8480 149.5375 149.6625 149.7705 150.3355 150.5084 150.8345 150.9459 151.7508 151.8764 152.3480 152.4555 152.5731 153.4640 154.0930 154.4568 155.2228 155.3421 155.4114 155.5935 155.7870 156.5678 156.8618 157.4324 157.6007 157.9726 158.2117 158.4822 159.0064 159.3164 159.5114 160.4901 161.6642 162.3082 162.4366 163.0077 164.4318 165.5018 166.2997 167.3390 168.6193 170.0505 170.4044 171.8053 173.6541 174.2751 177.3032 178.7691 179.4420 181.7861 183.6592 185.0026 189.1327 189.3358 189.3889 189.9377 190.2029 190.3498 190.8285 192.1217 192.7613 195.3337 195.9726 196.6021 196.9075 199.4773 200.6141 202.3570 203.5740 203.9425 207.5077 221.8802 221.9351 222.9793 223.0749 223.2119 223.8599 225.9364 226.6880 228.1396 228.7577 229.2696 231.0363 233.2977 234.8845 239.8289 243.4562 245.9235 246.6243 248.2312 249.1809 294.5962 294.7709 296.2064 297.3226 308.6468 313.8279 610.1399 621.4420 628.8529 629.2255 630.4969 632.1017 633.7511 635.4963 636.5407 638.8114 641.0825 641.7256 642.0594 644.4262 645.1882 647.1237 648.5278 659.9152 702.8633 708.6773 882.4230 900.5357 902.7750 1200.7760 1560.5068 1562.6657 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 Cl Cl F F O N N N 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 -0.063818 -0.063990 -0.220962 -0.203245 -0.516447 -0.211876 0.113280 -0.310014 0.273060 0.233810 -0.196717 -0.179870 -0.238941 -0.182346 -0.104986 0.135483 -0.194496 0.009717 -0.221684 -0.113478 0.404346 -0.116873 0.027897 -0.033801 0.239279 -0.153456 0.091890 0.085012 0.097219 0.094269 0.091710 0.097507 0.151612 0.140260 0.162397 0.194634 0.178948 0.132409 0.129969 0.130470 0.111822 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 Cl Cl F F O N N N 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 17.0638 17.0640 9.2210 9.2032 8.5164 7.2119 6.8867 7.3100 5.7269 5.7662 6.1967 6.1799 6.2389 6.1823 6.1050 5.8645 6.1945 5.9903 6.2217 6.1135 5.5957 6.1169 5.9721 6.0338 5.7607 6.1535 0.9081 0.9150 0.9028 0.9057 0.9083 0.9025 0.8484 0.8597 0.8376 0.8054 0.8211 0.8676 0.8700 0.8695 0.8882 17.0000 17.0000 9.0000 9.0000 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 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 -0.0638 -0.0640 -0.2210 -0.2032 -0.5164 -0.2119 0.1133 -0.3100 0.2731 0.2338 -0.1967 -0.1799 -0.2389 -0.1823 -0.1050 0.1355 -0.1945 0.0097 -0.2217 -0.1135 0.4043 -0.1169 0.0279 -0.0338 0.2393 -0.1535 0.0919 0.0850 0.0972 0.0943 0.0917 0.0975 0.1516 0.1403 0.1624 0.1946 0.1789 0.1324 0.1300 0.1305 0.1118 1.2604 1.2593 1.0290 1.0801 1.9943 3.2223 3.4175 2.9569 3.7696 3.8339 3.9052 3.9157 3.6444 3.9078 3.7735 3.7283 3.9485 4.0719 3.9868 3.8824 4.1079 3.5579 3.9042 4.0340 4.2196 3.8644 1.0300 1.0238 1.0072 1.0331 1.0122 1.0094 0.9990 1.0065 0.9876 1.0210 1.0001 0.9782 0.9879 0.9872 1.0085 1.2604 1.2593 1.0290 1.0801 1.9943 3.2223 3.4175 2.9569 3.7696 3.8339 3.9052 3.9157 3.6444 3.9078 3.7735 3.7283 3.9485 4.0719 3.9868 3.8824 4.1079 3.5579 3.9042 4.0340 4.2196 3.8644 1.0300 1.0238 1.0072 1.0331 1.0122 1.0094 0.9990 1.0065 0.9876 1.0210 1.0001 0.9782 0.9879 0.9872 1.0085 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.2250 1.2219 1.0155 1.1086 1.8995 0.9277 1.2333 0.9505 1.0957 1.3750 0.8885 1.6655 0.8643 0.9156 0.9760 0.9811 0.8797 0.9448 0.9657 1.0041 0.9299 0.9961 1.0126 1.0029 0.9965 1.6778 1.3605 1.3098 1.3724 0.1025 1.3901 1.4118 0.9853 1.4571 0.9824 0.9808 0.9485 1.2735 1.4626 0.9387 0.9403 1.0431 0.9740 0.9732 0.9791 0 17 1 17 2 24 3 24 4 20 5 15 5 20 5 35 6 7 6 23 6 25 7 22 8 10 8 12 8 13 8 26 9 11 9 12 9 14 9 27 10 11 10 28 10 29 11 30 11 31 12 17 13 14 13 15 14 16 15 16 15 18 16 19 16 32 18 19 18 33 19 34 20 21 21 22 21 23 22 24 23 36 24 37 25 38 25 39 25 40 -0.021765501 -2054.659818379609 12.17056 -10.92170 1.24886 18.03055 -17.16217 0.86837 -17.94608 16.83008 -1.11600 1.88658 4.79531