Orca 5.0.2 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 Cl Cl O O O O 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 2 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 5 377.11359999999974 AuxInfo=1/0/N:26,25,8,9,10,11,18,20,17,22,19,16,12,13,21,23,14,15,24,1,2,7,3,4,6,5/E:(3,4)(5,6)(13,14)(17,18)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:43nClClO1O1OO1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s3s7s12;s4s7s13;s7;s16;s16;s17;s18;s1s19s20;s19;s2s22;s5s6s23;s5;s25;s10;s10;s11;s11;s8;s8;s9;s9;s17;s18;s20;s22;s25;s25;s26;s26;s26;/rC:-2.7492,3.43,-.4816;-1.921,-1.0187,2.0247;3.3834,1.6193,1.451;1.9735,-1.0939,-1.9154;-5.0631,-.66,-.1964;-4.5004,-2.1407,1.3883;2.339,.4646,-.2527;6.4009,-1.6963,.702;6.2748,-2.0495,-.7795;5.7595,-.3459,1.0256;4.8143,-2.1692,-1.2185;4.4517,-.2434,.3345;4.033,-1.048,-.6428;3.3851,.7446,.6222;2.6733,-.6231,-1.0547;1.1207,1.1711,-.3035;-.0762,.4884,-.1545;1.1243,2.5457,-.5008;-1.2939,1.1624,-.2161;-.0744,3.2351,-.5431;-1.2665,2.5444,-.4138;-2.5717,.4527,-.139;-2.9298,-.4923,.7314;-4.2436,-1.196,.6844;-6.362,-1.256,-.3905;-6.3032,-2.439,-1.3262;6.403,.4785,.7016;5.6313,-.2219,2.1034;4.3832,-3.1171,-.8808;4.7323,-2.171,-2.3078;5.921,-2.4742,1.3022;7.4516,-1.6788,.9937;6.7671,-1.2782,-1.3784;6.7944,-2.9858,-.9859;-.0665,-.5824,-.0081;2.053,3.0834,-.6353;-.0765,4.3061,-.6903;-3.3112,.7296,-.881;-6.7965,-1.5232,.573;-6.9617,-.455,-.8178;-7.3179,-2.7981,-1.5;-5.8789,-2.1616,-2.291;-5.725,-3.2656,-.9148; 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 functions 1465 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 204 Dim 1066 ENuc 2532.9480780238 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 SHARK and LIBINT hybrid scheme 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 6.541e-06 Time for diagonalization 0.397 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.185 sec Total time needed 0.587 sec 17 17 8 8 8 8 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 1 377.11359999999974 AuxInfo=1/0/N:26,25,8,9,10,11,18,20,17,22,19,16,12,13,21,23,14,15,24,1,2,7,3,4,6,5/E:(3,4)(5,6)(13,14)(17,18)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:43nClClO1O1OO1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s3s7s12;s4s7s13;s7;s16;s16;s17;s18;s1s19s20;s19;s2s22;s5s6s23;s5;s25;s10;s10;s11;s11;s8;s8;s9;s9;s17;s18;s20;s22;s25;s25;s26;s26;s26;/rC:-2.7492,3.43,-.4816;-1.921,-1.0187,2.0247;3.3834,1.6193,1.451;1.9735,-1.0939,-1.9154;-5.0631,-.66,-.1964;-4.5004,-2.1407,1.3883;2.339,.4646,-.2527;6.4009,-1.6963,.702;6.2748,-2.0495,-.7795;5.7595,-.3459,1.0256;4.8143,-2.1692,-1.2185;4.4517,-.2434,.3345;4.033,-1.048,-.6428;3.3851,.7446,.6222;2.6733,-.6231,-1.0547;1.1207,1.1711,-.3035;-.0762,.4884,-.1545;1.1243,2.5457,-.5008;-1.2939,1.1624,-.2161;-.0744,3.2351,-.5431;-1.2665,2.5444,-.4138;-2.5717,.4527,-.139;-2.9298,-.4923,.7314;-4.2436,-1.196,.6844;-6.362,-1.256,-.3905;-6.3032,-2.439,-1.3262;6.403,.4785,.7016;5.6313,-.2219,2.1034;4.3832,-3.1171,-.8808;4.7323,-2.171,-2.3078;5.921,-2.4742,1.3022;7.4516,-1.6788,.9937;6.7671,-1.2782,-1.3784;6.7944,-2.9858,-.9859;-.0665,-.5824,-.0081;2.053,3.0834,-.6353;-.0765,4.3061,-.6903;-3.3112,.7296,-.881;-6.7965,-1.5232,.573;-6.9617,-.455,-.8178;-7.3179,-2.7981,-1.5;-5.8789,-2.1616,-2.291;-5.725,-3.2656,-.9148; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 377.11359999999974 AuxInfo=1/0/N:26,25,8,9,10,11,18,20,17,22,19,16,12,13,21,23,14,15,24,1,2,7,3,4,6,5/E:(3,4)(5,6)(13,14)(17,18)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:43nClClO1O1OO1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s3s7s12;s4s7s13;s7;s16;s16;s17;s18;s1s19s20;s19;s2s22;s5s6s23;s5;s25;s10;s10;s11;s11;s8;s8;s9;s9;s17;s18;s20;s22;s25;s25;s26;s26;s26;/rC:-2.7492,3.43,-.4816;-1.921,-1.0187,2.0247;3.3834,1.6193,1.451;1.9735,-1.0939,-1.9154;-5.0631,-.66,-.1964;-4.5004,-2.1407,1.3883;2.339,.4646,-.2527;6.4009,-1.6963,.702;6.2748,-2.0495,-.7795;5.7595,-.3459,1.0256;4.8143,-2.1692,-1.2185;4.4517,-.2434,.3345;4.033,-1.048,-.6428;3.3851,.7446,.6222;2.6733,-.6231,-1.0547;1.1207,1.1711,-.3035;-.0762,.4884,-.1545;1.1243,2.5457,-.5008;-1.2939,1.1624,-.2161;-.0744,3.2351,-.5431;-1.2665,2.5444,-.4138;-2.5717,.4527,-.139;-2.9298,-.4923,.7314;-4.2436,-1.196,.6844;-6.362,-1.256,-.3905;-6.3032,-2.439,-1.3262;6.403,.4785,.7016;5.6313,-.2219,2.1034;4.3832,-3.1171,-.8808;4.7323,-2.171,-2.3078;5.921,-2.4742,1.3022;7.4516,-1.6788,.9937;6.7671,-1.2782,-1.3784;6.7944,-2.9858,-.9859;-.0665,-.5824,-.0081;2.053,3.0834,-.6353;-.0765,4.3061,-.6903;-3.3112,.7296,-.881;-6.7965,-1.5232,.573;-6.9617,-.455,-.8178;-7.3179,-2.7981,-1.5;-5.8789,-2.1616,-2.291;-5.725,-3.2656,-.9148; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW 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! ( 0.0s) GEPOL surface points 2460 GEPOL Volume 2634.1286 GEPOL Surface-area 1449.7954 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.6s -2010.47587120 2532.94807802 -4543.42394922 -7792.47214340 3249.04819418 -0.03990273 -4015.07288505 2004.59701385 2.00293269 101.999946700825 101.999946700825 203.999893401650 -146.366518278775 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5098 -2765.5079 -524.9076 -523.6651 -523.6643 -523.3749 -394.0748 -283.8140 -283.4158 -283.4092 -281.9202 -281.8251 -281.3930 -281.1428 -280.8147 -280.7819 -280.4716 -280.4472 -280.3593 -280.2764 -280.2505 -279.7396 -279.7385 -279.4198 -279.4143 -279.2612 -260.7814 -260.7812 -199.6207 -199.6155 -199.3841 -199.3833 -199.3710 -199.3654 -33.9114 -33.0065 -32.4492 -31.4305 -29.9970 -28.2089 -27.5288 -27.0517 -26.2116 -25.1743 -24.6639 -24.4994 -23.8608 -23.5652 -23.1402 -21.6778 -21.3218 -21.0806 -20.5484 -19.9394 -19.6629 -19.4335 -18.4243 -17.9948 -17.8510 -17.4661 -17.2561 -16.6830 -16.4408 -16.4110 -16.1320 -16.0309 -15.9130 -15.4496 -15.2989 -15.1987 -15.0769 -14.7984 -14.6150 -14.4777 -14.3273 -14.0567 -14.0085 -13.9870 -13.7550 -13.5941 -13.4164 -13.1610 -13.1600 -12.9842 -12.8658 -12.6728 -12.3586 -11.8693 -11.6162 -11.6036 -11.4700 -11.4029 -11.3995 -11.2476 -11.0249 -10.9373 -10.8038 -10.4645 -10.3337 -9.8478 -9.3091 -8.9301 -0.4611 -0.1043 1.0954 1.7220 2.8174 3.1683 3.2736 3.5056 3.7315 3.9111 4.0438 4.1688 4.3137 4.4203 4.5106 4.5925 4.7332 4.8075 5.0085 5.1342 5.1678 5.3408 5.3498 5.6468 5.6704 5.7897 5.9057 6.0244 6.1771 6.2338 6.2612 6.4809 6.6351 6.7559 6.9832 7.0769 7.2846 7.2913 7.3882 7.4810 7.5179 7.6794 7.8564 7.8915 7.9871 8.1621 8.2519 8.3075 8.3410 8.5618 8.6299 8.7206 8.7844 8.8776 9.0960 9.1591 9.2715 9.4550 9.6173 9.6532 9.7789 9.8643 10.0161 10.1130 10.1743 10.2995 10.4467 10.5327 10.5844 10.6990 10.7208 10.8335 11.0286 11.3515 11.4950 11.6239 11.7578 11.7760 11.8395 11.9870 12.0555 12.1355 12.2238 12.3295 12.4744 12.5272 12.7689 12.8236 12.9141 13.0397 13.1446 13.2621 13.3827 13.4112 13.5164 13.5487 13.6320 13.6725 13.7590 13.8502 13.8735 13.9555 14.0045 14.2390 14.3396 14.3710 14.4084 14.4753 14.5925 14.6531 14.7179 14.7881 14.8605 14.9153 14.9840 15.1402 15.2513 15.4439 15.5410 15.5500 15.6629 15.8184 16.1048 16.2472 16.3059 16.4599 16.5044 16.5842 16.8059 16.8933 17.0878 17.1475 17.4462 17.4895 17.5464 17.7299 17.7630 17.8000 17.9843 18.1305 18.2027 18.4045 18.6009 18.7685 18.8519 18.9082 19.1509 19.2918 19.4697 19.6284 19.8256 19.9587 20.1865 20.3834 20.5167 20.6542 20.9663 20.9880 21.1284 21.2347 21.3564 21.3867 21.7213 21.8736 22.0110 22.0536 22.2073 22.5331 22.6165 22.7522 22.7715 22.9142 23.0545 23.1094 23.3132 23.3882 23.4750 23.5392 23.6981 23.8630 23.9969 24.0789 24.1690 24.2196 24.5618 24.6510 24.7402 24.8869 25.1485 25.2360 25.4131 25.6137 25.6525 25.9370 25.9746 26.1072 26.2227 26.3628 26.5537 26.7172 26.8286 26.8511 27.1837 27.4080 27.5546 27.6300 27.7614 27.8515 28.1456 28.2890 28.5005 28.6347 29.0060 29.0643 29.0995 29.2250 29.3725 29.5922 29.8522 29.9703 30.2324 30.3228 30.4359 30.6331 30.7092 30.8352 31.0686 31.1105 31.3716 31.4122 31.6867 31.7149 32.0371 32.1584 32.2857 32.4578 32.6388 32.7951 32.9778 33.1498 33.2252 33.3288 33.4053 33.6142 33.6287 33.7395 33.8855 34.0746 34.1766 34.3484 34.3939 34.6127 34.7368 34.7568 34.8866 35.1622 35.4684 35.5407 35.7419 35.8427 35.9599 36.2402 36.4705 36.5792 36.7339 36.7948 36.8610 37.1912 37.2991 37.4964 37.5437 37.6747 38.1180 38.2180 38.4095 38.5590 38.6216 38.6502 38.8832 39.2032 39.3485 39.4041 39.9643 40.1907 40.3058 40.4057 40.5622 40.8563 40.8907 40.9671 41.0927 41.2638 41.4998 41.5723 41.6529 41.8699 42.0088 42.1008 42.3352 42.4949 42.5175 42.7646 42.8897 42.9607 43.0985 43.1328 43.3185 43.5892 43.6590 43.7299 43.8898 44.0081 44.2855 44.3964 44.4745 44.7074 44.8473 44.9916 45.1984 45.2356 45.3832 45.9124 46.1907 46.2703 46.3825 46.5559 46.8215 46.9101 46.9691 47.1358 47.2786 47.4183 47.5632 47.7654 47.8060 47.9446 48.1855 48.3122 48.5853 48.9198 49.4534 49.7520 49.8142 50.0112 50.0883 50.3937 50.5266 50.5608 50.8137 51.0233 51.1462 51.2090 51.4392 51.6415 51.7078 51.7941 51.9452 52.2829 52.5232 52.7413 52.7579 53.0090 53.1750 53.1844 53.4097 53.6486 53.8438 54.2124 54.4176 54.8787 55.0367 55.0972 55.3635 55.5058 55.5592 55.8248 56.3049 56.5398 56.5959 56.8327 56.9511 57.0361 57.2898 57.5661 57.7152 58.2175 58.4948 58.7238 58.8654 58.9436 59.2684 59.4467 59.5146 59.6954 59.9590 59.9976 60.0856 60.1457 60.4762 60.6008 60.7454 60.9172 61.3003 61.6718 61.8919 62.0903 62.1906 62.7110 62.7678 62.8018 62.9300 63.0935 63.1952 63.2901 63.3694 63.4390 63.8309 64.0963 64.2944 64.4138 64.7747 65.0504 65.1415 65.3042 65.3743 65.6743 65.9501 66.1636 66.3255 66.4450 66.4508 66.6830 66.8264 67.2858 67.7460 67.9086 68.0474 68.1372 68.5000 68.9197 69.1059 69.3089 69.6077 69.9834 70.1504 70.5039 70.5074 71.0079 71.0831 71.6071 71.8174 71.9370 72.3157 72.6216 72.7205 72.7838 72.8379 73.3169 73.5135 73.6109 73.9574 74.0952 74.2578 74.4957 74.7465 75.0383 75.1127 75.7783 75.8519 76.0550 76.2428 76.3862 76.4505 76.8768 77.1243 77.1636 77.2823 77.5508 77.7752 77.9635 78.1423 78.2906 78.5616 78.8033 78.9477 79.1596 79.3278 79.4104 79.4423 79.5829 79.8648 80.0493 80.2202 80.4485 80.5801 80.7719 80.8307 80.9152 81.2002 81.4046 81.5085 81.6433 81.8074 81.9928 82.1094 82.3777 82.4557 82.6756 82.7308 82.8833 83.0624 83.0948 83.3021 83.4832 83.6695 83.8205 83.9220 84.0803 84.2319 84.3545 84.4365 84.7089 84.8595 84.9947 85.1341 85.3798 85.4713 85.6394 85.8278 85.8649 85.9949 86.1589 86.2849 86.4351 86.6328 86.7616 86.8412 87.0093 87.1343 87.2780 87.3016 87.4810 87.6767 87.8201 87.9695 88.0021 88.1640 88.3671 88.5153 88.6124 88.7465 88.8633 89.0198 89.1236 89.2068 89.3343 89.3689 89.5940 89.7911 89.8563 89.9481 90.0684 90.3120 90.4089 90.4588 90.6102 90.7410 90.8986 91.0405 91.1946 91.2665 91.5645 91.6887 91.7967 91.8293 92.0164 92.1508 92.2704 92.5885 92.8457 92.9513 93.2898 93.4102 93.4560 93.5276 93.6909 94.1185 94.3024 94.4230 94.4997 94.6424 94.7342 94.8228 94.9792 95.0594 95.2007 95.3923 95.4347 95.6163 95.9379 95.9905 96.2160 96.4465 96.5371 96.6329 96.8159 96.9769 97.2003 97.2738 97.7364 97.7526 97.8565 98.0242 98.0431 98.2041 98.5603 98.5810 98.7349 99.0013 99.2890 99.3734 99.6434 99.8110 100.1387 100.2042 100.4180 100.4722 100.5303 100.7045 100.7637 100.9571 101.1984 101.3613 101.5511 101.9638 102.0817 102.1632 102.3289 102.5281 102.7177 102.8214 103.2020 103.5263 103.6819 103.8316 103.9868 104.1176 104.2976 104.5499 104.7079 104.7560 105.0433 105.5179 105.6379 105.7937 106.0260 106.1180 106.3569 106.4922 106.8732 106.9342 107.0213 107.3054 107.4613 107.8012 108.0139 108.2112 108.2860 108.5423 108.5743 108.6492 108.9586 109.0833 109.3568 109.5482 109.6516 109.8189 109.9688 110.2017 110.5634 110.7338 110.8572 111.0111 111.0701 111.1721 111.2887 111.5568 111.5987 111.8562 112.1135 112.2637 112.7118 112.9381 113.1707 113.2031 113.3363 113.7108 113.9163 113.9263 113.9852 114.4034 114.4497 114.5888 114.6688 114.8256 114.9049 115.0411 115.2531 115.3728 115.5398 115.9139 116.0602 116.2473 116.4658 116.6224 116.7517 116.9825 117.3048 117.4800 117.5657 117.7018 118.1883 118.2104 118.4337 118.6977 118.7779 118.9809 119.1509 119.4145 119.6276 119.6453 119.8276 120.1736 120.3402 120.5267 120.6014 120.6860 121.1143 121.4475 121.5255 121.9204 122.0655 122.2403 122.3637 122.4338 122.7324 123.2197 123.3337 123.4700 124.0571 124.3683 124.4315 124.7029 124.9536 125.2768 126.0060 126.2450 126.4523 126.5179 126.6691 126.9971 127.1019 127.2008 127.3851 127.6442 127.9330 128.4142 128.5402 128.6526 129.1989 129.5127 129.5807 129.7775 130.3672 130.6981 131.1254 131.4644 131.6542 131.9990 132.0509 132.2588 132.4879 132.8341 133.6583 133.8401 134.0802 134.2589 134.4123 134.4907 135.2166 135.3424 135.5006 135.6706 135.9290 136.1930 136.3771 137.0255 137.3609 137.7954 137.9148 137.9807 138.0151 138.4010 138.4298 139.0551 139.2540 139.3700 139.8651 140.0207 140.1129 140.3413 141.3409 141.8095 142.0977 142.4325 142.6360 143.1214 143.5054 143.6831 143.8301 143.9115 144.0836 144.2861 144.5853 144.6698 145.0174 145.5169 145.6852 145.9790 146.0755 146.4755 146.8647 147.2091 147.4972 147.5861 148.1616 148.3294 148.4014 148.7238 148.8087 148.9892 149.3987 149.7723 149.8421 150.3553 150.5744 150.6755 151.0274 151.1320 151.2909 151.6211 152.0507 152.1677 152.6781 152.8073 153.1247 153.1617 153.8124 153.8963 154.4625 154.6754 154.8218 155.0698 155.5074 155.8042 156.0822 156.3521 156.4414 156.6199 156.6974 156.8625 157.8679 158.0391 158.4867 158.5924 159.2057 159.4082 160.2259 160.4814 161.1983 161.3209 161.9636 162.2138 162.8094 164.1711 166.0108 167.5017 168.2972 168.8325 171.3308 171.6529 171.6887 172.2669 173.1325 174.6793 176.0162 176.0674 176.2556 176.7992 179.1272 179.7610 180.3709 180.6446 181.7752 181.8512 185.3224 186.0995 187.1067 187.7417 188.0201 188.1210 191.9996 192.5921 192.9168 194.8155 195.6095 196.5970 196.6280 197.8519 199.2969 204.1930 206.3508 222.0341 222.5339 223.2823 223.5800 223.7834 224.1119 227.1743 227.6171 229.2753 229.8846 295.0004 295.3277 298.1153 298.6837 312.2619 313.1093 614.7596 616.6378 618.0568 628.5343 632.8003 634.5366 634.6362 636.0741 637.3087 638.2604 640.0171 641.1315 642.4269 642.9736 643.1146 646.5931 646.9620 650.0763 653.6383 711.4422 714.2694 906.3489 1197.2995 1199.5987 1200.3817 1208.8018 -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 Cl Cl O O O O 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 -0.070531 -0.069264 -0.430790 -0.432035 -0.271178 -0.461350 -0.054430 -0.135085 -0.135896 -0.074656 -0.072569 -0.083229 -0.066153 0.348063 0.341258 0.099113 -0.186035 -0.195134 0.107008 -0.125772 0.029948 -0.077100 -0.048339 0.467673 0.033681 -0.247818 0.102324 0.093823 0.102409 0.093877 0.078784 0.080836 0.078744 0.081142 0.160513 0.161620 0.144980 0.148471 0.095017 0.111021 0.098058 0.090241 0.088758 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 Cl Cl O O O O 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 17.0705 17.0693 8.4308 8.4320 8.2712 8.4614 7.0544 6.1351 6.1359 6.0747 6.0726 6.0832 6.0662 5.6519 5.6587 5.9009 6.1860 6.1951 5.8930 6.1258 5.9701 6.0771 6.0483 5.5323 5.9663 6.2478 0.8977 0.9062 0.8976 0.9061 0.9212 0.9192 0.9213 0.9189 0.8395 0.8384 0.8550 0.8515 0.9050 0.8890 0.9019 0.9098 0.9112 17.0000 17.0000 8.0000 8.0000 8.0000 8.0000 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 -0.0705 -0.0693 -0.4308 -0.4320 -0.2712 -0.4614 -0.0544 -0.1351 -0.1359 -0.0747 -0.0726 -0.0832 -0.0662 0.3481 0.3413 0.0991 -0.1860 -0.1951 0.1070 -0.1258 0.0299 -0.0771 -0.0483 0.4677 0.0337 -0.2478 0.1023 0.0938 0.1024 0.0939 0.0788 0.0808 0.0787 0.0811 0.1605 0.1616 0.1450 0.1485 0.0950 0.1110 0.0981 0.0902 0.0888 1.2585 1.2600 2.0820 2.0797 2.1445 2.0426 3.1034 3.9168 3.9164 3.9197 3.9181 3.7102 3.7003 4.1620 4.1627 3.7377 4.0464 4.0595 3.6273 4.0015 3.9825 3.8369 3.9892 4.2187 3.8346 3.9222 1.0041 1.0152 1.0041 1.0154 1.0066 1.0093 1.0065 1.0090 1.0195 1.0028 1.0068 1.0283 1.0090 0.9957 1.0068 1.0038 1.0121 1.2585 1.2600 2.0820 2.0797 2.1445 2.0426 3.1034 3.9168 3.9164 3.9197 3.9181 3.7102 3.7003 4.1620 4.1627 3.7377 4.0464 4.0595 3.6273 4.0015 3.9825 3.8369 3.9892 4.2187 3.8346 3.9222 1.0041 1.0152 1.0041 1.0154 1.0066 1.0093 1.0065 1.0090 1.0195 1.0028 1.0068 1.0283 1.0090 0.9957 1.0068 1.0038 1.0121 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1124 1.1456 2.0037 2.0000 1.2247 0.8455 1.9163 1.1099 1.1097 0.8907 0.9257 0.9292 1.0064 1.0072 0.9286 1.0064 1.0070 0.9768 0.9809 1.0016 0.9768 0.9807 1.0012 1.7476 0.9655 0.9635 1.4413 1.3792 1.3920 0.9344 1.4690 0.9720 1.3269 0.9625 1.4050 0.9788 1.8180 0.9462 1.0100 0.9592 0.9936 0.9825 0.9828 0.9870 0.9895 0 20 1 22 2 13 3 14 4 23 4 24 5 23 6 13 6 14 6 15 7 8 7 9 7 30 7 31 8 10 8 32 8 33 9 11 9 26 9 27 10 12 10 28 10 29 11 12 11 13 12 14 15 16 15 17 16 18 16 34 17 19 17 35 18 20 18 21 19 20 19 36 21 22 21 37 22 23 24 25 24 38 24 39 25 40 25 41 25 42 -0.020917112 -2010.496788311674 19.58724 -18.08720 1.50004 -19.22370 19.25181 0.02811 -9.61684 8.11355 -1.50329 2.12386 5.39843