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:-2.993,-2.5197,2.0139;-5.4159,-.9484,1.8069;5.4811,1.5996,-1.2309;4.2027,.6715,-2.7355;2.5516,2.0553,-.6197;.8669,.6405,-.0273;4.0759,-1.9698,.6969;4.9188,-1.4728,-.1983;-1.907,-.5895,-.3711;-3.8072,.6507,-.5341;-2.3429,-.7922,-1.8472;-3.638,.0536,-1.9578;-3.2659,-.4989,.2783;-1.5011,.8626,-.2409;-2.6672,1.6212,-.3401;-.2577,1.4666,-.123;-2.6326,3,-.3165;-3.8142,-1.2206,1.2335;-.2175,2.8661,-.0674;-1.3876,3.606,-.1653;2.1681,.9545,-.2611;3.0997,-.1613,-.0432;4.3529,-.3743,-.6521;2.9717,-1.2256,.8262;5.0509,.3991,-1.7073;4.4121,-3.1537,1.4584;-1.2226,-1.3445,.0093;-4.8011,1.0223,-.3014;-2.5447,-1.847,-2.0333;-1.563,-.4773,-2.5395;-3.5755,.8368,-2.7123;-4.4953,-.5735,-2.2019;-3.534,3.5926,-.4007;.7166,3.3879,.0626;-1.3206,4.6848,-.116;.6681,-.3377,.1106;2.199,-1.4839,1.5331;5.9102,-.1431,-2.1001;4.7325,-2.8859,2.4623;5.2167,-3.676,.9531;3.5479,-3.8082,1.5196; 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 2591.0530626566 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 3.612e-06 Time for diagonalization 0.430 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.283 sec Total time needed 0.717 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:-2.993,-2.5197,2.0139;-5.4159,-.9484,1.8069;5.4811,1.5996,-1.2309;4.2027,.6715,-2.7355;2.5516,2.0553,-.6197;.8669,.6405,-.0273;4.076,-1.9698,.6969;4.9188,-1.4728,-.1983;-1.907,-.5895,-.3711;-3.8072,.6507,-.5341;-2.3429,-.7922,-1.8472;-3.638,.0536,-1.9578;-3.2659,-.4989,.2783;-1.5011,.8626,-.2409;-2.6672,1.6212,-.3401;-.2577,1.4666,-.123;-2.6326,3,-.3165;-3.8142,-1.2206,1.2335;-.2175,2.8661,-.0674;-1.3876,3.606,-.1653;2.1681,.9545,-.2611;3.0997,-.1613,-.0432;4.3529,-.3743,-.6521;2.9717,-1.2256,.8262;5.0509,.3991,-1.7073;4.4121,-3.1537,1.4584;-1.2226,-1.3445,.0093;-4.8011,1.0223,-.3014;-2.5447,-1.847,-2.0333;-1.563,-.4773,-2.5395;-3.5755,.8368,-2.7123;-4.4953,-.5735,-2.2019;-3.534,3.5926,-.4007;.7166,3.3879,.0626;-1.3206,4.6848,-.116;.6681,-.3377,.1106;2.199,-1.4839,1.5331;5.9102,-.1431,-2.1001;4.7325,-2.8859,2.4623;5.2167,-3.676,.9531;3.5479,-3.8082,1.5196; 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:-2.993,-2.5197,2.0139;-5.4159,-.9484,1.8069;5.4811,1.5996,-1.2309;4.2027,.6715,-2.7355;2.5516,2.0553,-.6197;.8669,.6405,-.0273;4.0759,-1.9698,.6969;4.9188,-1.4728,-.1983;-1.907,-.5895,-.3711;-3.8072,.6507,-.5341;-2.3429,-.7922,-1.8472;-3.638,.0536,-1.9578;-3.2659,-.4989,.2783;-1.5011,.8626,-.2409;-2.6672,1.6212,-.3401;-.2577,1.4666,-.123;-2.6326,3,-.3165;-3.8142,-1.2206,1.2335;-.2175,2.8661,-.0674;-1.3876,3.606,-.1653;2.1681,.9545,-.2611;3.0997,-.1613,-.0432;4.3529,-.3743,-.6521;2.9717,-1.2256,.8262;5.0509,.3991,-1.7073;4.4121,-3.1537,1.4584;-1.2226,-1.3445,.0093;-4.8011,1.0223,-.3014;-2.5447,-1.847,-2.0333;-1.563,-.4773,-2.5395;-3.5755,.8368,-2.7123;-4.4953,-.5735,-2.2019;-3.534,3.5926,-.4007;.7166,3.3879,.0626;-1.3206,4.6848,-.116;.6681,-.3377,.1106;2.199,-1.4839,1.5331;5.9102,-.1431,-2.1001;4.7325,-2.8859,2.4623;5.2167,-3.676,.9531;3.5479,-3.8082,1.5196; 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 1819 GEPOL Volume 2762.0260 GEPOL Surface-area 1392.7229 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.8s -2054.63982809 2591.05306266 -4645.69289075 -7973.37273813 3327.67984739 -0.04499067 -4103.40213124 2048.76230315 2.00286882 101.999886719186 101.999886719186 203.999773438372 -148.635172042232 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 -2765.6483 -2765.6393 -674.7332 -674.6822 -522.8422 -395.1143 -393.6789 -393.4842 -284.1280 -283.0867 -282.6807 -281.2172 -281.0353 -280.8188 -280.5246 -280.5068 -280.3781 -280.2204 -280.1702 -279.9991 -279.9818 -279.7501 -279.6999 -279.6564 -279.6528 -279.6292 -260.9426 -260.9340 -199.7868 -199.7784 -199.5399 -199.5375 -199.5310 -199.5288 -37.4466 -35.7984 -32.7382 -32.0354 -29.2629 -28.5807 -27.7963 -26.8668 -26.1822 -25.9752 -25.3925 -24.0776 -23.5394 -23.5060 -23.2980 -22.8461 -22.0527 -21.2038 -20.5996 -19.9112 -19.5503 -19.0609 -18.6647 -18.3988 -18.0772 -17.8747 -17.6815 -17.5263 -17.4167 -16.7766 -16.5539 -16.3474 -16.0297 -15.7856 -15.4708 -15.4144 -15.2383 -14.9928 -14.7368 -14.5317 -14.4326 -14.3228 -14.1981 -14.1115 -13.9402 -13.7098 -13.6001 -13.5526 -13.1758 -12.9487 -12.7977 -12.5835 -12.3650 -12.1847 -12.0422 -11.9243 -11.7006 -11.6849 -11.3643 -11.3499 -11.0794 -10.9079 -10.2558 -9.9684 -9.7093 -9.2915 -8.8860 -8.4884 0.8389 1.6160 1.8390 2.0181 2.4838 2.5365 3.1702 3.5104 3.6871 4.0173 4.1079 4.2354 4.2841 4.4935 4.5558 4.7080 4.8756 5.0187 5.1604 5.2652 5.4469 5.6008 5.6558 5.7574 6.0045 6.0728 6.1740 6.3339 6.3849 6.4832 6.5593 6.9015 7.0197 7.0805 7.2857 7.3449 7.4311 7.5121 7.5970 7.6738 7.8220 7.9585 8.1090 8.2560 8.3703 8.4157 8.5378 8.6224 8.6608 8.8524 8.9934 9.1565 9.3052 9.3337 9.4903 9.5908 9.6830 9.8456 9.9328 9.9923 10.1716 10.2230 10.2824 10.4185 10.5397 10.6275 10.8618 10.9272 11.1501 11.2064 11.3625 11.4445 11.5801 11.6110 11.7254 11.9074 12.0088 12.1167 12.2581 12.3809 12.4143 12.4293 12.4910 12.5146 12.6706 12.8351 12.9071 13.1477 13.2297 13.3556 13.4319 13.5835 13.6074 13.7318 13.9171 13.9424 14.0189 14.1041 14.1790 14.4009 14.4683 14.4828 14.5567 14.6699 14.8366 14.8703 14.8906 15.0407 15.1113 15.1635 15.2699 15.3289 15.4832 15.6218 15.7771 15.8146 15.9666 16.0492 16.2631 16.4432 16.5577 16.7145 16.7859 16.9992 17.1997 17.3666 17.4083 17.4618 17.5908 17.7015 17.9100 18.0230 18.2388 18.2981 18.4163 18.5517 18.8721 18.9359 19.0669 19.2421 19.3002 19.3701 19.5704 19.6574 19.8924 20.0854 20.3641 20.6514 20.7940 20.9011 21.0158 21.0804 21.3477 21.4279 21.5522 21.5723 21.6708 21.7364 21.8968 22.1445 22.2749 22.3377 22.5140 22.6608 22.9079 22.9781 23.0770 23.1338 23.2665 23.4580 23.5461 23.6849 23.7637 24.0500 24.2061 24.2546 24.4276 24.6860 25.0090 25.0374 25.3859 25.5511 25.6964 25.8180 26.0555 26.1737 26.2654 26.4241 26.5219 26.6197 26.8023 27.1417 27.2554 27.4349 27.5282 27.5974 27.6948 27.8349 28.0336 28.1379 28.2550 28.5207 28.5695 28.8831 28.9877 29.2022 29.4107 29.4424 29.5399 29.6194 29.8638 30.1167 30.3400 30.3758 30.5114 30.5340 30.7101 30.8369 31.1141 31.2323 31.3115 31.3898 31.8031 31.8590 31.9395 32.2124 32.3534 32.4518 32.5565 32.6943 32.8295 33.0039 33.1435 33.4005 33.5312 33.6675 33.7124 33.9762 34.1109 34.2388 34.4064 34.6759 35.0730 35.2047 35.3697 35.4274 35.5341 35.6287 35.7888 36.0609 36.1642 36.3271 36.5968 36.7074 37.0023 37.2158 37.3849 37.4723 37.5283 37.7360 38.0638 38.3089 38.4118 38.4189 38.4942 38.6164 38.9988 39.1147 39.2759 39.5631 39.6225 39.8276 39.9790 40.2274 40.3608 40.4463 40.6997 40.8089 41.0398 41.2933 41.4456 41.5207 41.6792 41.8309 41.9206 42.2214 42.4608 42.5464 42.6385 42.7101 42.9342 43.2898 43.4237 43.5643 43.8027 43.8506 44.0543 44.1222 44.1393 44.2765 44.7482 44.8176 45.3384 45.4184 45.5608 45.6482 45.8699 45.9951 46.1960 46.2546 46.4342 46.8125 46.9977 47.0479 47.3880 47.4431 47.9532 48.1274 48.3116 48.4659 48.5193 48.9252 49.1305 49.2409 49.3742 49.7602 49.8217 50.0269 50.1662 50.5197 50.5960 50.7492 50.8318 50.9817 51.2516 51.3743 51.4426 51.6505 51.9158 51.9623 52.1912 52.3496 52.4028 52.4648 52.7271 52.7714 53.0175 53.1396 53.3547 53.7075 53.8828 54.0385 54.1132 54.2223 54.4933 54.8267 54.9794 55.4229 55.7012 56.0569 56.2000 56.2668 56.5044 56.7445 56.7959 57.0423 57.3459 57.4430 57.6776 58.1185 58.1709 58.3591 58.6381 58.7784 59.0156 59.1920 59.2279 59.5945 59.6028 59.8267 59.9374 60.0837 60.2570 60.5411 60.6263 60.7618 60.8989 61.1403 61.5808 61.7674 62.2446 62.3070 62.5350 62.6478 62.9733 63.2151 63.3332 63.4245 63.5579 63.8578 63.9897 64.2297 64.4141 64.5041 64.7611 64.8529 65.0269 65.1297 65.2795 65.5787 65.8788 66.0518 66.3461 66.4541 66.5687 66.8101 67.0923 67.4137 67.5368 67.8412 68.0201 68.5018 68.7462 68.8630 69.0226 69.1908 69.4179 69.5584 69.8912 69.9469 70.5135 70.6745 70.8803 71.0965 71.2449 71.6148 72.1603 72.2061 72.4654 72.7610 73.0258 73.0980 73.3641 73.5160 73.7154 74.0999 74.1695 74.5081 74.6648 74.8760 75.1336 75.1778 75.3863 75.8285 76.0059 76.4657 76.5823 76.8586 77.0148 77.1493 77.3903 77.6168 77.7430 78.1258 78.2978 78.3628 78.5683 78.7847 78.9162 79.1211 79.2979 79.5067 79.6842 79.7870 79.9765 80.2389 80.2884 80.5330 80.8103 80.9283 81.1796 81.2849 81.4283 81.7055 81.8136 81.8752 82.1356 82.3141 82.4471 82.6552 82.8932 83.0955 83.1249 83.3377 83.4960 83.5803 83.8956 84.0622 84.3400 84.5029 84.5842 84.7234 84.7697 84.9445 85.0670 85.2940 85.5203 85.5731 85.7148 85.9113 86.2298 86.2607 86.5660 86.5790 86.7490 86.8552 87.0453 87.1661 87.3988 87.4870 87.6471 87.6876 87.8301 88.0209 88.1654 88.4062 88.5847 88.6992 88.9739 89.3313 89.5051 89.6604 89.8032 89.8538 89.9478 90.1976 90.2822 90.4621 90.6107 90.7141 90.8447 91.0079 91.1024 91.2059 91.4543 91.5751 91.7527 91.8593 92.1035 92.1566 92.3325 92.5159 92.6051 92.8885 93.0285 93.1325 93.2212 93.2685 93.3925 93.5597 93.9301 94.0056 94.0191 94.2734 94.3073 94.7082 94.9386 95.0442 95.2050 95.2731 95.5401 95.7603 95.9514 96.0416 96.1839 96.2712 96.3627 96.7114 96.7788 96.8773 97.1281 97.2229 97.3713 97.4741 97.5095 97.7695 97.9982 98.1407 98.1799 98.4162 98.6414 98.7462 99.0825 99.1223 99.4382 99.4666 99.7271 99.7748 100.0385 100.1977 100.4077 100.7164 100.8745 100.9997 101.0519 101.3239 101.5052 101.5512 101.6883 101.9730 102.1979 102.3495 102.5291 102.8154 103.0428 103.2229 103.4237 103.5214 103.9940 104.0881 104.1809 104.3691 104.4585 104.7280 104.8506 105.2484 105.5899 105.7158 105.9675 106.0265 106.1219 106.3379 106.5156 106.5675 106.8090 106.8783 107.1161 107.3202 107.5311 107.6533 107.7563 107.9655 108.0303 108.1457 108.3791 108.5619 108.7164 108.8527 109.1023 109.2090 109.3649 109.5387 109.6463 109.7540 110.1757 110.4423 110.5840 110.5998 110.9224 111.1613 111.2300 111.5156 111.5581 111.7998 112.1642 112.2554 112.6687 112.7447 112.8280 113.1308 113.2554 113.3107 113.5406 113.8239 114.2585 114.3893 114.4096 114.7276 114.9814 115.1130 115.1686 115.4078 115.4854 115.7105 115.9597 116.3003 116.5865 116.9051 117.0574 117.1766 117.4658 117.5625 117.6367 117.6869 118.1877 118.3732 118.6047 118.7944 118.8999 118.9914 119.2391 119.5705 119.8503 120.0974 120.2011 120.3170 120.4664 120.6543 120.8302 120.9299 121.0522 121.3345 121.7162 122.0038 122.2713 122.4132 122.6587 123.0493 123.0922 123.4645 123.9084 124.0417 124.3068 124.5512 124.6685 124.8602 124.9627 125.2057 125.7752 126.0196 126.3474 126.8041 127.2991 127.4434 127.9721 128.0817 128.6451 128.7876 129.0917 129.5622 129.6396 129.7038 129.9678 130.0561 130.4026 130.5582 130.9382 131.4063 131.5512 131.5891 131.8750 132.3080 132.7734 132.8649 133.0156 133.5769 133.6823 134.2097 134.3986 134.6952 134.9057 135.0650 135.6645 136.1057 136.2277 136.3303 136.4841 136.7517 136.9691 137.0674 137.3755 137.5488 137.9041 138.0328 138.2413 138.3366 138.9263 138.9991 139.3478 139.5401 139.9210 140.0317 140.5916 140.7972 141.3008 141.5621 142.0247 142.1443 142.2854 142.5490 142.8661 143.1526 143.4374 143.8428 144.3024 144.6205 144.8001 144.9971 145.1295 145.5832 145.9829 146.0705 146.3099 146.3808 146.8140 147.2477 147.6469 147.7617 148.0585 148.1774 148.3474 148.5678 148.6736 149.2464 149.3718 149.7324 149.9516 150.2927 150.4084 150.6722 150.8957 151.2595 152.0557 152.0958 152.3830 152.6305 153.1099 153.6975 154.2593 154.3974 155.3192 155.3518 155.6478 155.7882 156.1721 157.2252 157.4026 157.7778 158.0916 158.2294 158.6216 158.8775 159.2609 159.9716 160.3364 160.8823 162.1784 162.4888 163.1224 164.7777 165.1446 166.1251 167.0879 169.4184 169.9999 170.5337 171.3648 173.7204 175.0344 177.2969 178.0050 179.8384 181.8471 184.6587 185.6411 189.1310 189.3230 189.5068 189.7940 190.1198 190.4043 190.8557 192.5929 193.4354 195.8046 196.2320 196.4196 196.6434 199.9360 201.5200 201.7344 203.1276 204.1119 207.3625 221.8658 221.9349 222.9557 223.0871 223.1965 223.8581 225.8803 226.6583 228.1060 228.7105 229.2531 230.4752 232.6752 235.8814 239.8447 243.8608 245.8347 246.6227 248.0181 249.3067 294.5742 294.7471 296.1371 297.2774 308.6165 313.7882 610.0538 621.7489 627.9453 629.2779 630.1951 631.9509 633.9876 635.3964 636.2420 639.7859 640.9885 641.3749 642.2002 644.1642 645.1227 647.2598 648.2241 659.4317 702.8505 708.7211 882.2911 900.3265 904.0840 1199.3690 1556.3161 1563.9533 -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 -0.062665 -0.061693 -0.222763 -0.222999 -0.497833 -0.163866 0.103199 -0.295793 0.228735 0.227344 -0.162916 -0.182428 -0.241399 -0.150282 -0.116974 0.146729 -0.208166 0.013635 -0.230388 -0.120063 0.411484 -0.173285 -0.001984 -0.028599 0.331966 -0.147954 0.075588 0.085926 0.096997 0.089427 0.091795 0.098187 0.150293 0.146438 0.160483 0.178230 0.179030 0.107641 0.129318 0.114156 0.125451 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 17.0627 17.0617 9.2228 9.2230 8.4978 7.1639 6.8968 7.2958 5.7713 5.7727 6.1629 6.1824 6.2414 6.1503 6.1170 5.8533 6.2082 5.9864 6.2304 6.1201 5.5885 6.1733 6.0020 6.0286 5.6680 6.1480 0.9244 0.9141 0.9030 0.9106 0.9082 0.9018 0.8497 0.8536 0.8395 0.8218 0.8210 0.8924 0.8707 0.8858 0.8745 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 -0.0627 -0.0617 -0.2228 -0.2230 -0.4978 -0.1639 0.1032 -0.2958 0.2287 0.2273 -0.1629 -0.1824 -0.2414 -0.1503 -0.1170 0.1467 -0.2082 0.0136 -0.2304 -0.1201 0.4115 -0.1733 -0.0020 -0.0286 0.3320 -0.1480 0.0756 0.0859 0.0970 0.0894 0.0918 0.0982 0.1503 0.1464 0.1605 0.1782 0.1790 0.1076 0.1293 0.1142 0.1255 1.2608 1.2616 1.0435 1.0493 2.0111 3.2895 3.4074 2.9552 3.8501 3.8638 3.9213 3.9245 3.6462 3.8626 3.7939 3.8311 3.9560 4.0714 3.9642 3.8870 4.1376 3.6984 4.0076 4.0064 4.1891 3.8670 1.0255 1.0223 1.0099 1.0141 1.0119 1.0092 0.9989 1.0301 0.9893 1.0083 0.9943 0.9945 0.9866 1.0063 0.9907 1.2608 1.2616 1.0435 1.0493 2.0111 3.2895 3.4074 2.9552 3.8501 3.8638 3.9213 3.9245 3.6462 3.8626 3.7939 3.8311 3.9560 4.0714 3.9642 3.8870 4.1376 3.6984 4.0076 4.0064 4.1891 3.8670 1.0255 1.0223 1.0099 1.0141 1.0119 1.0092 0.9989 1.0301 0.9893 1.0083 0.9943 0.9945 0.9866 1.0063 0.9907 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.2189 1.2220 1.0523 1.0550 1.8899 1.0373 1.2247 0.9624 1.0955 1.3621 0.8918 1.6732 0.8852 0.9081 0.9899 1.0021 0.8840 0.9478 0.9743 1.0045 0.9359 0.9979 1.0006 1.0003 0.9956 1.6786 1.3700 1.3305 1.3664 1.3701 1.4209 0.9910 1.4510 0.9694 0.9800 0.9530 1.3206 1.4669 0.9677 0.9491 0.9984 0.9723 0.9783 0.9748 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 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 -0.020707825 -2054.660535915176 2.34231 -3.41730 -1.07499 -0.30784 -2.83384 -3.14168 -6.68975 7.61580 0.92605 3.44722 8.76213