Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 Cl Cl Cl S N N N N 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 1 1 1 2 3 3 3 3 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 5 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38nClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:-1.7068,.7544,3.2197;2.2066,1.4692,-3.8931;-.3963,4.9987,.2115;.8132,-1.1564,2.2647;-1.6464,-3.489,.0956;-1.332,-.8115,.6343;-.9836,-3.8664,-1;-3.1833,-3.7848,-1.4019;-.9363,-3.082,1.2737;2.1202,-1.7937,1.1449;-.5972,-1.6111,1.2666;2.1876,-1.0046,-.1236;2.7215,.2817,-.127;1.6711,-1.5181,-1.3073;-1.1051,.56,.5864;2.7412,1.0428,-1.2817;1.6864,-.769,-2.4764;-2.9541,-3.4303,-.1611;-1.24,1.4037,1.6881;-.7883,1.1315,-.6423;2.2172,.5087,-2.4499;-1.0344,2.77,1.5793;-.5582,2.4878,-.768;-.6799,3.2978,.3498;-1.9449,-4.0397,-1.8689;-.0443,-3.6979,1.3687;-1.5468,-3.283,2.1564;1.9667,-2.8566,.9566;3.0381,-1.7031,1.7275;3.1194,.7053,.7871;1.2373,-2.5109,-1.3274;3.1522,2.0431,-1.2679;1.2765,-1.1789,-3.3897;-3.6864,-3.1371,.5746;-.7111,.4889,-1.5086;-1.1421,3.4068,2.4465;-.2916,2.9046,-1.7292;-1.7471,-4.3692,-2.8772; 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 1376 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 1001 ENuc 2819.9439747617 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 5.998e-06 Time for diagonalization 0.277 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.191 sec Total time needed 0.472 sec 17 17 17 16 7 7 7 7 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 1 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38nClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:-1.7068,.7544,3.2197;2.2066,1.4692,-3.8931;-.3963,4.9987,.2115;.8132,-1.1564,2.2647;-1.6464,-3.489,.0956;-1.332,-.8115,.6343;-.9836,-3.8664,-1;-3.1833,-3.7848,-1.4019;-.9363,-3.082,1.2737;2.1202,-1.7937,1.1449;-.5972,-1.6111,1.2666;2.1876,-1.0046,-.1236;2.7215,.2817,-.127;1.6711,-1.5181,-1.3073;-1.1051,.56,.5864;2.7412,1.0428,-1.2817;1.6864,-.769,-2.4764;-2.9541,-3.4303,-.1611;-1.24,1.4037,1.6881;-.7883,1.1315,-.6423;2.2172,.5087,-2.4499;-1.0344,2.77,1.5793;-.5582,2.4878,-.768;-.6799,3.2978,.3498;-1.9449,-4.0397,-1.8689;-.0443,-3.6979,1.3687;-1.5468,-3.283,2.1564;1.9667,-2.8566,.9566;3.0381,-1.7031,1.7275;3.1194,.7053,.7871;1.2373,-2.5109,-1.3274;3.1522,2.0431,-1.2679;1.2765,-1.1789,-3.3897;-3.6864,-3.1371,.5746;-.7111,.4889,-1.5086;-1.1421,3.4068,2.4465;-.2916,2.9046,-1.7292;-1.7471,-4.3692,-2.8772; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "1-OCTANOL" 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38nClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:-1.7068,.7544,3.2197;2.2066,1.4692,-3.8931;-.3963,4.9987,.2115;.8132,-1.1564,2.2647;-1.6464,-3.489,.0956;-1.332,-.8115,.6343;-.9836,-3.8664,-1;-3.1833,-3.7848,-1.4019;-.9363,-3.082,1.2737;2.1202,-1.7937,1.1449;-.5972,-1.6111,1.2666;2.1876,-1.0046,-.1236;2.7215,.2817,-.127;1.6711,-1.5181,-1.3073;-1.1051,.56,.5864;2.7412,1.0428,-1.2817;1.6864,-.769,-2.4764;-2.9541,-3.4303,-.1611;-1.24,1.4037,1.6881;-.7883,1.1315,-.6423;2.2172,.5087,-2.4499;-1.0344,2.77,1.5793;-.5582,2.4878,-.768;-.6799,3.2978,.3498;-1.9449,-4.0397,-1.8689;-.0443,-3.6979,1.3687;-1.5468,-3.283,2.1564;1.9667,-2.8566,.9566;3.0381,-1.7031,1.7275;3.1194,.7053,.7871;1.2373,-2.5109,-1.3274;3.1522,2.0431,-1.2679;1.2765,-1.1789,-3.3897;-3.6864,-3.1371,.5746;-.7111,.4889,-1.5086;-1.1421,3.4068,2.4465;-.2916,2.9046,-1.7292;-1.7471,-4.3692,-2.8772; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl S N C H 2.3800 2.4900 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.6s) GEPOL surface points 1666 GEPOL Volume 3131.9752 GEPOL Surface-area 1357.4667 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.9s -2653.53801540 2819.94397476 -5473.48199017 -9255.59493462 3782.11294445 -0.02589571 -5300.77231267 2647.23429727 2.00238125 104.999873323366 104.999873323366 209.999746646733 -168.230116773175 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5396 -2765.4078 -2765.3255 -2420.7895 -395.0003 -393.2451 -393.1367 -392.3468 -282.3632 -281.7681 -281.6427 -281.4887 -281.4795 -281.3283 -281.2833 -280.9259 -280.7970 -280.3482 -280.2296 -280.1812 -280.1234 -280.0140 -280.0126 -279.9420 -279.9238 -260.8386 -260.7070 -260.6252 -219.2911 -199.6754 -199.5424 -199.4574 -199.4420 -199.4347 -199.3108 -199.3044 -199.2318 -199.2231 -163.6297 -163.5291 -163.3653 -33.1985 -29.8830 -28.2684 -27.9398 -27.7134 -27.1734 -26.4762 -26.4152 -25.8965 -25.1581 -24.1560 -23.8787 -23.7045 -23.0333 -22.9353 -21.2177 -20.3795 -20.2301 -20.0770 -19.9723 -19.4764 -19.0214 -18.4898 -17.9254 -16.9356 -16.8761 -16.6328 -16.4081 -16.0728 -15.7613 -15.4716 -15.2591 -15.2201 -14.9330 -14.7833 -14.6919 -14.4654 -14.4561 -14.2694 -14.1484 -13.9197 -13.6740 -13.3990 -13.2913 -13.0114 -12.8766 -12.5035 -12.3250 -11.8854 -11.8058 -11.6179 -11.4645 -11.3336 -11.2682 -11.2192 -10.9124 -10.6149 -10.4755 -9.9795 -9.6667 -9.5406 -9.2950 -8.8363 -8.6394 0.4417 1.1375 1.1644 1.5345 1.7493 2.0726 2.5135 2.9687 3.1191 3.3770 3.5581 3.7416 3.8747 3.9981 4.0544 4.4617 4.5566 4.6890 4.8094 4.9756 5.0195 5.2550 5.3896 5.4980 5.5905 5.6171 5.6961 5.8884 6.0256 6.1165 6.2527 6.4049 6.6596 6.8239 7.0360 7.1758 7.2723 7.3102 7.5623 7.5869 7.6332 8.0452 8.1525 8.2146 8.3228 8.4292 8.5592 8.5946 8.6941 8.8138 8.8971 8.9401 9.0120 9.2518 9.3403 9.3971 9.6042 9.7580 9.8562 9.9520 10.0208 10.1026 10.3169 10.3813 10.5864 10.6997 10.8656 10.9405 11.0431 11.1017 11.1389 11.2272 11.3039 11.4550 11.4755 11.5926 11.7494 11.8367 11.8449 11.9417 12.0333 12.0856 12.3293 12.3677 12.5475 12.5851 12.6785 12.8267 12.8647 12.9979 13.0124 13.2415 13.4266 13.5246 13.6264 13.7012 13.8207 13.8562 13.9108 14.0005 14.0681 14.2811 14.3747 14.4609 14.5602 14.6669 14.7895 14.8853 14.9096 15.1563 15.2693 15.3343 15.4509 15.5891 15.6621 15.7926 15.9057 16.2163 16.2649 16.3855 16.4769 16.6076 16.7600 16.9145 16.9736 17.1450 17.2134 17.3782 17.5644 17.6644 17.7002 17.8199 18.0168 18.1823 18.2890 18.3921 18.4760 18.7297 18.7944 18.8200 18.8883 19.2117 19.3500 19.4137 19.6041 19.6432 19.8040 20.0179 20.0962 20.1406 20.2701 20.6612 20.8407 20.9436 20.9822 21.1712 21.3516 21.4444 21.5354 21.6968 21.8662 21.9497 22.1306 22.2083 22.3684 22.5021 22.5744 22.6945 22.9154 22.9968 23.1571 23.1707 23.2774 23.4955 23.6745 23.7369 23.8383 23.9762 24.2452 24.2650 24.4179 24.6783 24.7829 25.0644 25.1115 25.3178 25.4120 25.8366 25.9580 26.1237 26.2672 26.3667 26.6152 26.7785 27.0182 27.2559 27.4608 27.6418 27.7454 28.0389 28.2670 28.3216 28.4271 28.6021 28.9104 29.1053 29.3232 29.4379 29.5418 29.7993 29.9164 30.1268 30.1808 30.3478 30.4147 30.6988 30.8071 30.8760 31.1349 31.1711 31.4591 31.7653 31.9331 31.9992 32.1608 32.2101 32.4696 32.7139 32.9089 33.0508 33.2435 33.3700 33.6914 33.8255 33.8875 34.1617 34.2899 34.5365 34.6941 34.9897 35.1285 35.2443 35.4567 35.6644 35.9784 36.1473 36.3257 36.4675 36.7510 36.8753 36.9386 37.2139 37.3087 37.3504 37.6387 37.7110 37.7938 37.9085 38.0361 38.2247 38.3226 38.4735 38.5766 38.7572 38.9550 38.9802 39.1999 39.2708 39.4537 39.6809 39.8771 40.0446 40.1385 40.2216 40.3570 40.4082 40.6992 41.1293 41.3172 41.4116 41.9944 42.1566 42.2291 42.4834 42.6133 42.6831 42.8411 42.9862 43.2121 43.3794 43.5614 43.7115 43.9500 44.0780 44.1972 44.3978 44.4675 44.5325 44.7760 44.9140 45.0411 45.4375 45.5409 45.9153 45.9750 46.0419 46.3211 46.5142 46.5645 46.6591 46.8662 47.0300 47.2525 47.3291 47.4773 47.6049 47.7531 47.7697 48.0537 48.2592 48.4009 48.5289 48.5577 48.8043 48.9327 49.2279 49.2942 49.4192 49.6646 49.7828 49.9861 50.0884 50.1614 50.2923 50.6323 50.8906 50.9785 51.1674 51.2449 51.4402 51.5788 51.7645 51.9641 52.0155 52.0659 52.3376 52.4176 52.4562 52.6600 52.7252 53.0088 53.0773 53.2426 53.3390 53.6089 53.7041 54.0751 54.2358 54.5089 54.6327 54.7318 54.8991 55.0550 55.3349 55.6585 55.7507 55.8021 56.0097 56.1711 56.2702 56.5150 56.6667 56.9080 57.1117 57.2404 57.7008 57.8414 58.0165 58.1570 58.2767 58.3721 58.6178 58.6786 59.1329 59.2244 59.3985 59.4660 59.7132 59.7703 59.8775 59.9716 60.0157 60.2656 60.4968 60.6274 60.7792 61.0932 61.3016 61.5355 61.8792 62.1068 62.3266 62.5067 62.7440 62.8648 63.1659 63.3902 63.5003 63.7113 63.7915 63.8535 64.2498 64.4014 64.5540 64.7412 64.8584 65.1020 65.2534 65.2653 65.3736 65.4327 65.6786 65.7094 65.9559 66.1968 66.4835 66.5457 66.5801 66.6937 66.8505 67.0787 67.3355 67.5476 67.7017 67.8862 68.0817 68.5878 68.8288 68.9662 69.6684 69.9859 70.2098 70.3998 70.5990 71.5941 71.9628 72.2109 72.5736 73.1765 73.4131 74.0073 74.1257 74.6890 74.7224 74.9641 75.1491 75.5272 75.8704 76.1266 76.2584 76.5236 76.7925 77.0649 77.3400 77.6366 77.8072 77.9741 78.2130 78.2423 78.3950 78.5628 78.6698 78.7612 79.1236 79.2242 79.3689 79.6592 79.6693 79.8163 80.0029 80.0514 80.5892 80.7307 80.8437 81.0303 81.2206 81.3431 81.4979 81.5838 81.7144 82.0395 82.2923 82.3746 82.4967 82.5632 82.6694 82.9088 83.1397 83.2473 83.3813 83.4992 83.6048 83.7203 83.9293 84.1138 84.2589 84.3704 84.5244 84.5732 84.9044 84.9937 85.1392 85.2812 85.3851 85.5148 85.9137 86.0798 86.2513 86.2928 86.6541 86.7640 86.8501 87.1433 87.3059 87.5275 87.5592 87.6687 88.0066 88.2082 88.2208 88.4768 88.5178 88.8333 89.0412 89.2546 89.4020 89.7537 89.8305 89.9181 89.9951 90.2205 90.2926 90.5101 90.7017 90.7406 90.8898 91.1127 91.1390 91.2413 91.5723 91.8047 92.0632 92.2144 92.3418 92.5722 92.6908 92.8578 92.9560 92.9869 93.1223 93.2881 93.4501 93.6567 93.7520 93.9172 94.1261 94.1861 94.4079 94.5319 94.6468 94.8974 95.0033 95.0845 95.5176 95.6485 95.7592 95.8871 96.1226 96.1905 96.3079 96.6297 96.8441 97.0206 97.3208 97.5300 97.6395 97.9083 98.1938 98.2084 98.4835 98.5846 98.7844 98.8579 99.0358 99.2202 99.4044 99.5692 99.7909 99.9352 100.3255 100.4589 100.6537 100.7271 100.9057 101.1344 101.2468 101.4155 101.8937 102.1019 102.4019 102.5516 102.8559 102.8743 103.0831 103.4357 103.5053 103.5938 103.8103 103.9956 104.1799 104.4216 104.4912 104.6349 104.8108 104.9368 105.3941 105.6031 105.7700 105.8943 106.2951 106.3538 106.5412 106.6802 106.9975 107.0706 107.1168 107.2663 107.3226 107.8199 107.9717 108.0818 108.1841 108.2435 108.2987 108.7621 108.9317 109.2544 109.4402 109.7590 109.8710 109.9347 110.2000 110.3566 110.4062 110.6923 110.9219 111.2063 111.2803 111.6246 111.7972 112.1130 112.3519 112.5667 112.6217 112.8694 113.1559 113.5248 113.8256 113.8835 114.0401 114.3668 114.4868 114.6496 115.1629 115.2961 115.4393 115.8023 116.0340 116.5051 116.6442 116.8411 116.9025 117.0534 117.4612 117.4680 117.6918 117.9591 118.0656 118.1969 118.4594 118.5541 118.8809 118.9537 119.2374 119.3872 119.4704 119.5576 119.8275 120.0566 120.3108 120.5520 120.8996 121.2476 121.5952 121.9498 122.1004 122.1393 122.4226 122.7531 122.8491 123.0071 123.2287 123.7668 124.1554 124.3956 125.2543 125.4554 126.3197 126.4464 126.6515 127.2366 127.6032 128.0140 128.5343 128.5607 129.1438 129.4792 130.1701 130.6568 130.7381 131.0227 131.1376 131.5799 131.6720 131.8016 131.9738 132.1107 132.2789 132.6387 132.6931 132.8583 133.3378 133.5043 133.5529 133.8969 134.0683 134.2019 134.6371 134.6875 135.2069 135.4791 135.5397 135.8131 136.0993 136.2131 136.6288 136.9406 137.1861 137.8544 138.0936 138.4743 138.6417 139.2313 139.5476 139.5989 140.0608 140.3070 140.6557 141.1926 141.5203 141.7359 141.9155 142.0284 142.7398 142.8347 143.2792 143.8508 144.0872 144.5760 144.7415 145.0509 145.7890 145.8717 146.0008 146.6372 146.9463 147.1654 147.6128 148.1651 148.3775 148.5292 148.8044 148.8795 149.2439 149.7574 150.0259 150.2337 150.9100 151.0445 151.1381 151.5454 151.9286 152.0235 152.4680 153.1463 153.5476 154.3969 154.5537 155.0777 155.2616 155.6521 156.3840 156.4628 157.0003 157.0929 157.3104 157.5092 158.0834 158.4318 159.3172 159.5674 160.0486 160.5636 161.2638 162.1992 162.5589 162.6832 164.5043 165.0470 167.1932 168.8172 170.7487 171.3993 172.3892 175.2686 176.2832 178.9248 183.4162 189.7611 190.0923 191.3672 191.6619 196.3644 200.3407 221.5591 221.7171 222.6541 222.8428 222.9730 223.3932 223.8603 224.1495 224.6082 227.2691 227.3029 227.7901 229.1408 229.7283 230.4729 251.0233 257.5710 262.2666 294.7632 295.3966 295.4423 297.2919 297.4938 298.8240 312.2786 312.7970 313.0845 543.1487 612.6486 618.1382 622.6283 626.1277 627.5623 631.9455 633.0896 634.3168 635.2135 635.5433 636.7273 637.8571 640.2615 641.0736 648.8130 650.8062 655.9676 712.5455 713.0136 716.5954 878.0197 882.9011 895.5368 902.0896 -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 Cl Cl Cl S N N N N 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 -0.074457 -0.099942 -0.088492 -0.104028 0.134368 -0.227824 -0.374105 -0.413236 -0.069236 -0.119043 0.089662 0.034181 -0.168449 -0.131649 0.247154 -0.139785 -0.200120 0.068283 -0.069931 -0.217119 0.110977 -0.087173 -0.114744 0.058617 0.083734 0.139380 0.142664 0.134060 0.151188 0.131621 0.146156 0.138562 0.140490 0.175426 0.150993 0.126381 0.135101 0.160333 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 Cl Cl Cl S N N N N 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 17.0745 17.0999 17.0885 16.1040 6.8656 7.2278 7.3741 7.4132 6.0692 6.1190 5.9103 5.9658 6.1684 6.1316 5.7528 6.1398 6.2001 5.9317 6.0699 6.2171 5.8890 6.0872 6.1147 5.9414 5.9163 0.8606 0.8573 0.8659 0.8488 0.8684 0.8538 0.8614 0.8595 0.8246 0.8490 0.8736 0.8649 0.8397 17.0000 17.0000 17.0000 16.0000 7.0000 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 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 -0.0745 -0.0999 -0.0885 -0.1040 0.1344 -0.2278 -0.3741 -0.4132 -0.0692 -0.1190 0.0897 0.0342 -0.1684 -0.1316 0.2472 -0.1398 -0.2001 0.0683 -0.0699 -0.2171 0.1110 -0.0872 -0.1147 0.0586 0.0837 0.1394 0.1427 0.1341 0.1512 0.1316 0.1462 0.1386 0.1405 0.1754 0.1510 0.1264 0.1351 0.1603 1.2474 1.2050 1.2163 2.2559 3.3189 2.9822 2.8416 3.0251 3.8826 3.8949 4.0216 3.5541 3.9692 3.8580 3.6942 3.9163 4.0012 4.0672 4.0123 3.9797 3.7739 4.0057 3.9425 3.8909 4.0179 1.0021 1.0006 1.0083 0.9956 1.0072 1.0268 1.0067 1.0093 0.9939 1.0034 1.0166 1.0132 0.9939 1.2474 1.2050 1.2163 2.2559 3.3189 2.9822 2.8416 3.0251 3.8826 3.8949 4.0216 3.5541 3.9692 3.8580 3.6942 3.9163 4.0012 4.0672 4.0123 3.9797 3.7739 4.0057 3.9425 3.8909 4.0179 1.0021 1.0006 1.0083 0.9956 1.0072 1.0268 1.0067 1.0093 0.9939 1.0034 1.0166 1.0132 0.9939 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.0743 1.0013 1.0128 0.9618 1.0823 1.0176 0.9092 1.3426 1.8653 1.0337 0.1023 1.6149 1.5837 1.3692 0.9317 1.0091 0.9528 0.9033 1.0110 0.9707 1.3401 1.3221 1.4432 1.0054 1.4332 0.9660 1.2843 1.3433 1.3228 0.9968 1.3765 0.9982 0.9525 1.3939 1.4264 0.9754 1.3904 0.9642 1.3648 0.9868 0.9640 0 18 1 20 2 23 3 9 3 10 4 6 4 8 4 17 5 10 5 14 6 17 6 24 7 17 7 24 8 10 8 25 8 26 9 11 9 27 9 28 11 12 11 13 12 15 12 29 13 16 13 30 14 18 14 19 15 20 15 31 16 20 16 32 17 33 18 21 19 22 19 34 21 23 21 35 22 23 22 36 24 37 -0.026170111 -2653.564185516136 4.60059 -3.40837 1.19222 -21.96144 20.91531 -1.04612 -1.22741 2.73835 1.51094 2.19059 5.56804