Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl O O N N N 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 3 3 3 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 5 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39nClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:-.7441,-.5649,2.4711;1.6598,-4.2381,-.5427;-1.7811,1.4475,.5335;-.5375,1.9654,-1.2644;1.7899,2.1951,.4915;2.2312,2.9479,-.5181;3.8586,1.5992,.2218;-.4895,1.3906,.0105;-2.6977,1.6055,-.5477;-1.8589,2.4108,-1.5271;-3.1871,.2789,-1.1081;.4186,2.2328,.9247;.0294,-.0422,-.1064;-3.8593,-.6181,-.0771;-.0451,-.9652,.9354;.6493,-.4615,-1.2803;-4.2318,-1.976,-.6521;.4477,-2.2557,.8098;1.1551,-1.7408,-1.4317;2.7687,1.3903,.9171;1.0437,-2.6324,-.3801;3.4739,2.5601,-.642;-3.5417,2.1844,-.1657;-2.1002,2.2102,-2.572;-1.9461,3.4873,-1.3507;-2.3605,-.2581,-1.5855;-3.8977,.5093,-1.9084;.377,1.8694,1.9499;.076,3.2674,.9255;-4.7557,-.1217,.3077;-3.1975,-.7607,.7796;.7402,.2265,-2.1084;-4.8966,-1.8816,-1.5131;-3.3445,-2.521,-.9811;-4.7397,-2.5959,.0881;.368,-2.9521,1.6331;1.6285,-2.0308,-2.3593;2.6451,.692,1.7307;4.1331,2.9923,-1.3789; 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 1269 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 942 ENuc 2230.7137969727 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 5.734e-06 Time for diagonalization 0.601 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.279 sec Total time needed 0.883 sec 17 17 8 8 7 7 7 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 1 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39nClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:-.7441,-.5649,2.4711;1.6598,-4.2381,-.5427;-1.7811,1.4475,.5335;-.5375,1.9654,-1.2644;1.7899,2.1951,.4915;2.2312,2.9479,-.5181;3.8586,1.5992,.2218;-.4895,1.3906,.0105;-2.6977,1.6055,-.5477;-1.8589,2.4108,-1.5271;-3.1871,.2789,-1.1081;.4186,2.2328,.9247;.0294,-.0422,-.1064;-3.8593,-.6181,-.0771;-.0451,-.9652,.9354;.6493,-.4615,-1.2803;-4.2318,-1.976,-.6521;.4477,-2.2557,.8098;1.1551,-1.7408,-1.4317;2.7687,1.3903,.9171;1.0437,-2.6324,-.3801;3.4739,2.5601,-.642;-3.5417,2.1844,-.1657;-2.1002,2.2102,-2.572;-1.9461,3.4873,-1.3507;-2.3605,-.2581,-1.5855;-3.8977,.5093,-1.9084;.377,1.8694,1.9499;.076,3.2674,.9255;-4.7557,-.1217,.3077;-3.1975,-.7607,.7796;.7402,.2265,-2.1084;-4.8966,-1.8816,-1.5131;-3.3445,-2.521,-.9811;-4.7397,-2.5959,.0881;.368,-2.9521,1.6331;1.6285,-2.0308,-2.3593;2.6451,.692,1.7307;4.1331,2.9923,-1.3789; 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" 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39nClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:-.7441,-.5649,2.4711;1.6598,-4.2381,-.5427;-1.7811,1.4475,.5335;-.5375,1.9654,-1.2644;1.7899,2.1951,.4915;2.2312,2.9479,-.5181;3.8586,1.5992,.2218;-.4895,1.3906,.0105;-2.6977,1.6055,-.5477;-1.8589,2.4108,-1.5271;-3.1871,.2789,-1.1081;.4186,2.2328,.9247;.0294,-.0422,-.1064;-3.8593,-.6181,-.0771;-.0451,-.9652,.9354;.6493,-.4615,-1.2803;-4.2318,-1.976,-.6521;.4477,-2.2557,.8098;1.1551,-1.7408,-1.4317;2.7687,1.3903,.9171;1.0437,-2.6324,-.3801;3.4739,2.5601,-.642;-3.5417,2.1844,-.1657;-2.1002,2.2102,-2.572;-1.9461,3.4873,-1.3507;-2.3605,-.2581,-1.5855;-3.8977,.5093,-1.9084;.377,1.8694,1.9499;.076,3.2674,.9255;-4.7557,-.1217,.3077;-3.1975,-.7607,.7796;.7402,.2265,-2.1084;-4.8966,-1.8816,-1.5131;-3.3445,-2.521,-.9811;-4.7397,-2.5959,.0881;.368,-2.9521,1.6331;1.6285,-2.0308,-2.3593;2.6451,.692,1.7307;4.1331,2.9923,-1.3789; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 1.6280 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! ( 0.7s) GEPOL surface points 1694 GEPOL Volume 2547.0872 GEPOL Surface-area 1188.3560 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 1.1s -1817.04238568 2230.71379697 -4047.75618266 -6927.02051499 2879.26433234 -0.02477286 -3628.95530624 1811.91292056 2.00283097 89.000035940454 89.000035940454 178.000071880909 -128.817023949350 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4781 -2765.4771 -523.9559 -523.9045 -394.9720 -393.1799 -392.3286 -283.1711 -281.8971 -281.7711 -281.4671 -281.1380 -280.9760 -280.9377 -280.8718 -280.5155 -280.3613 -280.1974 -280.1685 -279.3637 -279.2855 -279.0484 -260.7808 -260.7775 -199.6190 -199.6129 -199.3875 -199.3823 -199.3732 -199.3717 -33.6325 -33.1124 -30.7648 -28.3113 -28.1327 -27.2812 -26.4720 -25.9653 -25.3486 -24.4356 -23.7383 -23.3233 -22.9688 -21.7658 -20.7111 -20.2134 -20.1014 -19.8155 -19.4469 -19.0778 -18.6787 -17.8446 -17.5314 -17.1140 -16.4157 -16.2739 -16.1346 -15.6831 -15.4623 -15.2684 -14.9097 -14.8077 -14.6186 -14.5274 -14.3267 -14.2007 -14.0718 -13.7435 -13.7021 -13.0687 -12.9977 -12.8735 -12.6839 -12.4744 -12.2729 -11.9672 -11.8591 -11.6787 -11.4124 -11.3850 -11.2084 -11.1690 -10.8248 -10.5967 -10.2223 -10.1481 -9.6833 -9.4745 -9.1930 1.0278 1.1217 2.1584 2.5293 3.1067 3.3773 3.6766 3.7330 3.8402 4.0404 4.4067 4.5159 4.6394 4.6795 4.8793 4.9988 5.0842 5.1498 5.2030 5.2930 5.3889 5.5902 5.8536 5.8879 5.9557 6.1644 6.2295 6.3783 6.5230 6.6174 6.7340 7.0559 7.1264 7.3194 7.4089 7.4945 7.5913 7.8598 8.0000 8.1745 8.3088 8.5103 8.6026 8.7449 8.7860 8.9178 9.0413 9.2773 9.3994 9.5957 9.6028 9.6460 9.7912 9.9649 10.1460 10.3142 10.3751 10.5379 10.7033 10.7528 10.8688 10.9053 11.0901 11.2355 11.3749 11.4481 11.6246 11.7037 11.7694 11.9438 12.1526 12.2837 12.3741 12.4430 12.5853 12.7174 12.8035 12.8728 12.9944 13.0977 13.1962 13.3342 13.3621 13.5886 13.6656 13.7490 13.8084 14.0851 14.1796 14.2941 14.3526 14.3757 14.4002 14.5135 14.5931 14.7313 14.8190 14.8915 15.0470 15.1401 15.3244 15.3582 15.4822 15.6601 15.7724 15.8116 15.9020 15.9846 16.2513 16.4479 16.5587 16.6145 16.9148 17.0651 17.1986 17.2209 17.4469 17.5194 17.7559 17.9486 18.0273 18.1265 18.3185 18.3973 18.5865 18.7667 18.8283 18.9773 19.1160 19.1903 19.4385 19.6611 19.8666 20.0847 20.3815 20.4930 20.6676 20.7770 20.9929 21.2129 21.3674 21.5595 21.6341 21.8085 22.0390 22.1176 22.2814 22.3042 22.8233 22.9061 23.1221 23.3897 23.4756 23.7255 23.8627 23.9701 24.1075 24.3171 24.4230 24.6438 24.7018 24.8774 24.9768 25.1875 25.4208 25.5016 25.6503 26.1423 26.1756 26.4876 26.6293 26.8695 26.9695 27.1285 27.2770 27.6213 27.6997 28.0295 28.2888 28.4268 28.7201 28.8365 28.9558 29.0805 29.1459 29.4137 29.4436 29.4788 29.6917 29.9703 30.0593 30.3168 30.4882 30.6320 30.7800 30.8543 31.0197 31.3410 31.6461 31.7297 31.9232 31.9720 32.2030 32.3385 32.6239 32.6739 32.9133 33.0957 33.1965 33.3573 33.5930 33.7872 34.0745 34.1314 34.3293 34.6275 34.7413 34.9842 35.2857 35.3992 35.7176 35.8525 36.1079 36.2282 36.4257 36.4986 36.7100 37.0028 37.1541 37.1663 37.3498 37.4540 37.7971 37.9587 38.1094 38.2502 38.3262 38.4742 38.6119 38.8245 39.0046 39.4940 39.5669 39.7659 39.9545 40.0312 40.2387 40.4731 40.6209 40.8457 41.0072 41.2361 41.4742 41.5581 41.8346 41.8439 42.0046 42.1758 42.2648 42.3655 42.6192 42.6602 42.7960 42.9056 43.0918 43.2336 43.4386 43.5554 43.7779 43.9060 43.9855 44.1842 44.4116 44.4198 44.8976 44.9675 45.0003 45.2501 45.2913 45.4428 45.6268 45.7721 45.9711 46.2930 46.4582 46.5877 46.6869 46.9684 47.0820 47.2798 47.4717 47.9715 48.0033 48.3341 48.3397 48.6055 48.8085 49.0096 49.2384 49.3536 49.4493 49.8556 50.0143 50.1102 50.2774 50.6731 50.9215 51.1801 51.3796 51.6844 51.9531 52.0444 52.1248 52.2635 52.6032 52.9617 53.0158 53.0380 53.3002 53.5971 53.8005 53.9174 54.2922 54.6625 55.1374 55.4111 55.4766 55.7792 56.0473 56.1520 56.4598 56.8776 56.9403 57.3800 57.5762 57.6873 57.9728 58.0535 58.3618 58.4522 58.5199 58.8670 58.9273 59.1056 59.2210 59.4207 59.6434 59.7625 59.9275 60.0638 60.1686 60.3968 60.6208 61.1278 61.1807 61.4417 61.9114 62.0201 62.2739 62.4765 62.6920 62.8271 63.2993 63.3337 63.7279 63.9490 64.2074 64.4888 64.5668 64.9259 65.1650 65.4674 65.4907 65.7283 66.0119 66.0447 66.2224 66.3776 66.6193 66.9889 67.1978 67.5543 67.7556 67.9617 68.0418 68.4074 68.6741 68.9595 69.0985 69.6797 69.8899 70.2751 70.4021 71.2059 71.5819 71.6778 72.0882 72.1881 72.5672 72.7121 73.2869 73.4471 73.6193 73.9026 74.3715 74.6908 74.7891 74.8932 75.4326 75.7320 76.0149 76.3311 76.4987 76.7836 76.8443 77.1081 77.1753 77.3973 77.7272 78.1709 78.2813 78.4305 78.8198 79.0459 79.1722 79.2949 79.4219 79.6844 80.0380 80.1420 80.2654 80.4864 80.6119 80.7083 80.9456 81.2042 81.3561 81.4190 81.4706 81.6312 81.8207 81.9732 82.1267 82.3205 82.5116 82.7335 82.8343 82.9582 83.2037 83.3143 83.5702 83.6196 83.9362 84.0494 84.2320 84.4134 84.5047 84.7697 85.1063 85.2239 85.3694 85.5355 85.7830 85.8991 85.9760 86.2880 86.4496 86.5755 86.8315 86.9761 87.1009 87.5443 87.6754 87.8091 87.9812 88.0399 88.1712 88.2773 88.3832 88.5599 88.6406 89.0671 89.0898 89.3872 89.4845 89.6314 89.8083 89.8557 90.0992 90.2067 90.3599 90.4453 90.7737 90.9063 91.1085 91.2490 91.4443 91.5847 91.6595 91.8890 92.0325 92.2060 92.3496 92.5479 92.7039 92.9234 93.2317 93.2794 93.5817 93.6735 93.9853 94.1908 94.3092 94.5277 94.6106 94.6830 94.8351 95.0946 95.5940 95.7930 96.0365 96.0745 96.2292 96.4928 96.6057 96.8802 96.9647 97.2517 97.3280 97.7191 97.8037 98.0298 98.4277 98.6113 98.8003 99.0368 99.1186 99.3064 99.4079 99.6364 99.7536 100.0381 100.3273 100.4888 100.6011 100.7550 101.0546 101.2345 101.3788 101.6175 101.7585 101.9542 102.0627 102.3394 102.3926 102.5638 102.6560 102.8498 103.1992 103.2878 103.5055 103.7730 104.0111 104.3015 104.4314 104.8717 105.1022 105.3547 105.4226 105.7238 105.7960 105.9393 106.1417 106.4875 106.6825 107.0355 107.1615 107.2480 107.3715 107.6842 107.7556 107.8640 108.0673 108.2406 108.2888 108.5299 108.9431 109.0988 109.3376 109.5252 109.5767 109.8065 110.1335 110.2449 110.3470 110.5010 110.6939 110.8669 111.1821 111.2850 111.5043 111.7660 111.9026 112.0201 112.1614 112.5127 112.7114 112.9694 113.0445 113.2151 113.4654 113.6585 113.7879 113.8546 114.0581 114.3449 114.4218 114.6284 115.0380 115.2270 115.4019 115.5248 115.7900 115.9479 116.1029 116.6036 116.7482 116.9103 117.1806 117.2022 117.3991 117.4667 117.7508 117.9812 118.1292 118.3299 118.4613 119.0301 119.2136 119.3945 119.6369 119.7725 119.9299 120.0524 120.3051 120.6052 120.6825 121.0549 121.0878 121.5801 121.8591 122.0402 122.3338 122.6061 122.8221 123.2874 123.5564 123.8001 123.9480 123.9858 124.3737 124.8448 125.5382 125.8921 126.3111 126.4954 126.8091 126.9737 127.2859 127.8384 128.0686 128.3637 128.9376 128.9631 129.6006 129.8021 130.0386 130.4357 130.7902 130.8366 131.0352 131.6053 131.7182 131.9677 132.0771 132.2499 132.3359 132.7227 133.1882 133.3519 133.5617 133.7450 133.8948 134.0820 134.5335 134.6772 135.0525 135.2708 135.3998 135.5774 135.8254 135.9879 136.2822 136.5746 136.8037 137.0313 137.1115 137.3088 137.3820 137.7518 137.8347 138.2432 138.5098 138.8400 138.9096 139.3980 139.4907 140.0228 140.4702 141.0903 141.1373 141.5526 141.6743 142.3285 142.7200 142.8086 142.9946 143.3203 143.5436 143.9929 144.4371 144.8564 144.9535 145.3466 145.5148 146.1930 146.4441 146.6231 147.0888 147.2387 147.3452 147.5978 148.2720 148.5061 148.9288 149.1027 149.1917 149.4578 149.5865 149.8245 150.3216 150.8003 151.2674 151.6109 152.3536 152.4338 152.7691 152.9222 153.1142 153.4516 153.7333 153.9305 154.0397 154.3724 154.7613 154.9041 155.3387 155.8746 156.1082 156.4129 156.6580 156.7552 156.9360 157.4584 157.8341 158.0683 158.2920 158.6748 158.8116 159.2280 159.4496 159.7162 159.9046 160.1073 160.9088 161.1578 161.7674 163.1236 164.1151 165.6017 166.8753 166.9460 167.4115 168.3754 170.1022 170.6590 170.9970 172.2239 174.1381 175.5094 175.7621 177.1287 178.8352 183.3007 187.6856 189.1820 190.2604 193.6991 196.0714 196.5845 199.3500 201.4589 202.1842 205.0323 209.1568 221.4372 222.8550 223.0654 223.3322 224.7538 225.2958 227.2807 228.2473 229.2296 230.5679 294.7110 296.7617 297.3004 299.9974 312.3950 313.7334 614.1387 622.8248 628.4276 632.7665 634.2465 634.6514 635.6470 638.9212 640.3594 640.4269 643.4591 644.0007 646.1303 649.0940 652.0496 713.0536 718.2380 878.2333 883.1975 901.7665 1215.3848 1217.6935 -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 Cl Cl O O N N N 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 -0.078170 -0.081559 -0.374726 -0.384553 0.130025 -0.346211 -0.400866 0.558996 0.201280 0.004571 -0.216651 -0.138180 -0.086506 -0.097204 -0.057632 -0.151450 -0.278201 -0.110720 -0.156319 0.056793 0.103228 0.060786 0.109283 0.093330 0.091361 0.076697 0.091491 0.142711 0.119904 0.070329 0.059703 0.143873 0.081148 0.077547 0.092002 0.119870 0.146945 0.166109 0.160965 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 Cl Cl O O N N N 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 17.0782 17.0816 8.3747 8.3846 6.8700 7.3462 7.4009 5.4410 5.7987 5.9954 6.2167 6.1382 6.0865 6.0972 6.0576 6.1514 6.2782 6.1107 6.1563 5.9432 5.8968 5.9392 0.8907 0.9067 0.9086 0.9233 0.9085 0.8573 0.8801 0.9297 0.9403 0.8561 0.9189 0.9225 0.9080 0.8801 0.8531 0.8339 0.8390 17.0000 17.0000 8.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.0782 -0.0816 -0.3747 -0.3846 0.1300 -0.3462 -0.4009 0.5590 0.2013 0.0046 -0.2167 -0.1382 -0.0865 -0.0972 -0.0576 -0.1514 -0.2782 -0.1107 -0.1563 0.0568 0.1032 0.0608 0.1093 0.0933 0.0914 0.0767 0.0915 0.1427 0.1199 0.0703 0.0597 0.1439 0.0811 0.0775 0.0920 0.1199 0.1469 0.1661 0.1610 1.2368 1.2223 2.0145 1.9836 3.3354 2.8947 3.0345 3.8867 3.8835 4.0018 3.9335 3.8978 3.4743 3.8657 3.9448 3.8805 3.9469 4.0634 4.0425 4.0722 3.8749 4.0504 0.9929 0.9912 0.9961 0.9980 1.0127 1.0118 1.0226 1.0083 1.0251 1.0327 1.0013 1.0008 1.0037 1.0246 1.0039 0.9962 0.9957 1.2368 1.2223 2.0145 1.9836 3.3354 2.8947 3.0345 3.8867 3.8835 4.0018 3.9335 3.8978 3.4743 3.8657 3.9448 3.8805 3.9469 4.0634 4.0425 4.0722 3.8749 4.0504 0.9929 0.9912 0.9961 0.9980 1.0127 1.0118 1.0226 1.0083 1.0251 1.0327 1.0013 1.0008 1.0037 1.0246 1.0039 0.9962 0.9957 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0658 1.0126 1.0084 0.9524 0.9542 0.9634 1.0607 0.8545 1.3446 1.6460 1.5938 1.3720 0.8987 0.8536 0.9671 0.9360 0.9649 0.9735 0.9986 0.9426 1.0030 0.9808 1.0106 0.9802 1.2823 1.2861 0.9384 0.9996 0.9978 1.4411 1.4702 0.9916 0.9944 0.9960 0.9994 1.3935 0.9669 1.3818 0.9777 0.9603 0.9626 0 14 1 20 2 7 2 8 3 7 3 9 4 5 4 11 4 19 5 21 6 19 6 21 7 11 7 12 8 9 8 10 8 22 9 23 9 24 10 13 10 25 10 26 11 27 11 28 12 14 12 15 13 16 13 29 13 30 14 17 15 18 15 31 16 32 16 33 16 34 17 20 17 35 18 20 18 36 19 37 21 38 -0.024081364 -1817.066467048451 -24.65640 22.59172 -2.06468 10.69134 -10.41985 0.27148 -10.61645 10.38770 -0.22875 2.09498 5.32502