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:-.6681,-.3791,2.3543;1.7608,-4.1131,-.569;-1.8108,1.4911,.3146;-.5986,2.0317,-1.4637;1.7479,2.1909,.524;2.3729,2.5008,-.6118;3.7798,1.4906,.8075;-.5091,1.4839,-.1838;-2.7093,1.3004,-.7772;-1.8426,1.6202,-2.0066;-3.3014,-.0966,-.8139;.338,2.4126,.6968;.0723,.0688,-.2416;-4.1457,-.449,.4024;.0149,-.8256,.8252;.7146,-.3654,-1.3972;-4.7171,-1.8554,.3166;.5284,-2.1103,.7356;1.2394,-1.6411,-1.5159;2.5936,1.5788,1.356;1.131,-2.509,-.4446;3.5876,2.0663,-.395;-3.5116,2.0339,-.6575;-1.7224,.7443,-2.654;-2.2427,2.4364,-2.608;-2.5017,-.8341,-.9417;-3.9191,-.1611,-1.7167;.1027,2.2476,1.7458;.0992,3.45,.4627;-4.962,.273,.5026;-3.5428,-.3589,1.3084;.8111,.3064,-2.2382;-5.3266,-2.0921,1.1899;-5.3476,-1.9799,-.5662;-3.9236,-2.6033,.26;.4611,-2.7854,1.5775;1.7244,-1.9454,-2.433;2.3061,1.2318,2.3362;4.3688,2.1709,-1.1317; 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 2236.1221105487 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 5.762e-06 Time for diagonalization 0.503 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.272 sec Total time needed 0.778 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:-.6681,-.3791,2.3543;1.7608,-4.1131,-.569;-1.8108,1.4911,.3146;-.5986,2.0317,-1.4637;1.7479,2.1909,.524;2.3729,2.5008,-.6118;3.7798,1.4906,.8075;-.5091,1.4839,-.1838;-2.7093,1.3004,-.7772;-1.8426,1.6202,-2.0066;-3.3014,-.0966,-.8139;.338,2.4126,.6968;.0723,.0688,-.2416;-4.1457,-.449,.4024;.0149,-.8256,.8252;.7146,-.3654,-1.3972;-4.7171,-1.8554,.3166;.5284,-2.1103,.7356;1.2394,-1.6411,-1.5159;2.5936,1.5787,1.356;1.131,-2.509,-.4446;3.5876,2.0663,-.395;-3.5116,2.0339,-.6575;-1.7224,.7443,-2.654;-2.2427,2.4364,-2.608;-2.5017,-.8341,-.9417;-3.9191,-.1611,-1.7167;.1027,2.2476,1.7458;.0992,3.45,.4627;-4.962,.273,.5026;-3.5428,-.3589,1.3084;.8111,.3064,-2.2382;-5.3266,-2.0921,1.1899;-5.3476,-1.9799,-.5662;-3.9236,-2.6033,.26;.4611,-2.7854,1.5775;1.7244,-1.9454,-2.433;2.3061,1.2318,2.3362;4.3688,2.1709,-1.1317; 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:-.6681,-.3791,2.3543;1.7608,-4.1131,-.569;-1.8108,1.4911,.3146;-.5986,2.0317,-1.4637;1.7479,2.1909,.524;2.3729,2.5008,-.6118;3.7798,1.4906,.8075;-.5091,1.4839,-.1838;-2.7093,1.3004,-.7772;-1.8426,1.6202,-2.0066;-3.3014,-.0966,-.8139;.338,2.4126,.6968;.0723,.0688,-.2416;-4.1457,-.449,.4024;.0149,-.8256,.8252;.7146,-.3654,-1.3972;-4.7171,-1.8554,.3166;.5284,-2.1103,.7356;1.2394,-1.6411,-1.5159;2.5936,1.5788,1.356;1.131,-2.509,-.4446;3.5876,2.0663,-.395;-3.5116,2.0339,-.6575;-1.7224,.7443,-2.654;-2.2427,2.4364,-2.608;-2.5017,-.8341,-.9417;-3.9191,-.1611,-1.7167;.1027,2.2476,1.7458;.0992,3.45,.4627;-4.962,.273,.5026;-3.5428,-.3589,1.3084;.8111,.3064,-2.2382;-5.3266,-2.0921,1.1899;-5.3476,-1.9799,-.5662;-3.9236,-2.6033,.26;.4611,-2.7854,1.5775;1.7244,-1.9454,-2.433;2.3061,1.2318,2.3362;4.3688,2.1709,-1.1317; 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 1600 GEPOL Volume 2522.0856 GEPOL Surface-area 1181.0284 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 1.0s -1817.04290263 2236.12211055 -4053.16501318 -6937.85476041 2884.68974723 -0.02511901 -3628.96852686 1811.92562423 2.00282422 89.000154240334 89.000154240334 178.000308480667 -128.818578592005 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 -2765.4816 -2765.4765 -523.9907 -523.9010 -394.9963 -393.1981 -392.3490 -283.1601 -281.8899 -281.7760 -281.4843 -281.1272 -281.0340 -280.9558 -280.9063 -280.4989 -280.3557 -280.2087 -280.1692 -279.3758 -279.2754 -279.0430 -260.7842 -260.7767 -199.6226 -199.6121 -199.3909 -199.3816 -199.3747 -199.3724 -33.6617 -33.1675 -30.7812 -28.3241 -28.1596 -27.2765 -26.4756 -25.9644 -25.3561 -24.4145 -23.7687 -23.3835 -22.9602 -21.6710 -20.7181 -20.2982 -20.0492 -19.8078 -19.5456 -19.0832 -18.5932 -18.0295 -17.5244 -17.0498 -16.5378 -16.2817 -15.9839 -15.8506 -15.4969 -15.1908 -15.0475 -14.8018 -14.6711 -14.4440 -14.2929 -14.0883 -13.9848 -13.7323 -13.5801 -13.1541 -13.0878 -12.9032 -12.7372 -12.4992 -12.4009 -11.9265 -11.7996 -11.6348 -11.4184 -11.2612 -11.2362 -11.1185 -10.8253 -10.6127 -10.3004 -10.1397 -9.8256 -9.5438 -9.1789 0.9982 1.1363 2.1545 2.5268 3.1270 3.3659 3.7278 3.8005 3.8108 3.9371 4.3616 4.5968 4.6253 4.7264 4.8256 5.0082 5.0733 5.1458 5.2350 5.2967 5.4606 5.5284 5.7661 5.8802 6.0950 6.1641 6.2204 6.3033 6.4621 6.6031 6.7014 6.9846 7.1551 7.3173 7.3820 7.4683 7.7591 7.8609 7.9499 8.2316 8.4074 8.5494 8.5946 8.6912 8.8546 8.8986 9.0865 9.1747 9.2982 9.3997 9.5369 9.6966 9.8368 9.9249 10.0357 10.2704 10.3498 10.5058 10.7001 10.9402 10.9892 11.1657 11.2193 11.3392 11.5233 11.5829 11.6424 11.7055 11.7660 11.8375 12.0447 12.1786 12.3288 12.3821 12.5142 12.6144 12.8426 12.8862 13.0323 13.1182 13.2658 13.3974 13.4794 13.6214 13.7012 13.7921 13.8656 14.1068 14.1432 14.1985 14.2408 14.4237 14.4652 14.5740 14.5937 14.8073 14.8265 14.9691 15.0782 15.2846 15.3020 15.4116 15.4752 15.6409 15.7119 15.9055 16.0629 16.1139 16.3264 16.4042 16.6069 16.6425 16.7299 16.8788 17.1474 17.1833 17.3057 17.4487 17.6505 17.8218 17.8966 18.1646 18.2831 18.3968 18.5324 18.6415 18.6961 18.8390 19.1467 19.3205 19.3686 19.7770 19.8753 20.1797 20.3659 20.4533 20.5912 20.7187 21.0019 21.1830 21.2955 21.5673 21.6678 21.8988 22.0437 22.1263 22.3801 22.6075 22.7113 22.9423 23.0072 23.1348 23.2842 23.4323 23.5832 23.9036 24.0871 24.2564 24.4265 24.5969 24.6406 25.1388 25.1858 25.3313 25.4760 25.5265 25.7207 25.8625 25.9581 26.3296 26.5081 26.7792 27.1121 27.4021 27.6536 27.8968 27.9813 28.0649 28.3213 28.5234 28.6776 28.7976 29.0062 29.1360 29.2397 29.4064 29.5254 29.6857 29.9190 30.1181 30.2099 30.4203 30.4731 30.6520 30.8210 31.0217 31.2168 31.3937 31.5777 31.7195 31.8906 31.9578 32.1610 32.2889 32.5801 32.6146 32.7597 32.9318 33.0448 33.3900 33.4865 33.6887 33.9191 34.1411 34.6003 34.6690 34.9668 35.0817 35.3045 35.6827 35.7420 35.8631 36.1031 36.1564 36.4058 36.6044 36.7659 36.8343 36.9805 37.1896 37.2603 37.5977 37.6836 37.9276 37.9858 38.3735 38.4585 38.6402 38.8912 38.9648 39.1460 39.2812 39.4328 39.6023 39.8416 40.1714 40.1936 40.3583 40.4139 40.6205 40.8099 41.0674 41.1872 41.4249 41.5999 41.7021 41.7706 41.9987 42.0349 42.3339 42.4464 42.5723 42.7531 42.8215 42.8577 43.0721 43.1739 43.2986 43.5589 43.7484 43.8296 44.1721 44.2820 44.4517 44.5786 44.7035 44.9350 45.0213 45.2652 45.5646 45.7361 45.8350 46.0046 46.1787 46.3858 46.5023 46.7264 46.8465 47.2129 47.3332 47.6301 47.7445 47.7807 47.9448 48.1343 48.3830 48.7620 49.0055 49.2118 49.3815 49.6074 49.9345 50.2279 50.2834 50.3998 50.5504 50.8468 51.1582 51.2818 51.5990 51.8285 52.0289 52.2217 52.5166 52.6189 52.8289 53.1136 53.1686 53.4641 53.6350 53.9243 53.9418 54.2771 54.4809 54.6766 55.3173 55.6348 55.7966 55.8982 56.1117 56.4673 56.7531 56.9065 57.2023 57.4997 57.7439 57.8298 58.4057 58.4339 58.6120 58.7530 58.7751 58.9913 59.1666 59.3530 59.4744 59.7073 59.7740 59.9912 60.0967 60.4520 60.6192 60.8312 61.2110 61.3476 61.5435 61.9008 61.9483 62.2963 62.6208 62.6585 62.8302 62.9240 63.2496 63.9007 64.0775 64.3245 64.4405 64.6585 64.7345 65.2258 65.3743 65.5406 65.7709 65.9955 66.1452 66.3488 66.8162 66.8468 67.2095 67.4944 67.7532 67.9917 68.1887 68.4660 68.5647 68.9544 69.2401 69.4113 69.7640 70.4719 70.5573 70.7418 71.2012 71.5649 72.1241 72.1474 72.2400 72.4635 72.9091 73.3685 73.5515 73.7129 74.1670 74.4849 74.7252 74.9419 75.3113 75.4594 75.4863 75.9318 75.9582 76.3557 76.6939 76.8352 77.1114 77.2907 77.4717 77.6057 77.8340 78.2502 78.3574 78.7124 78.8167 79.1579 79.4602 79.6932 79.8281 79.8862 80.0810 80.1942 80.4796 80.6170 80.7977 80.9430 81.1938 81.2829 81.3968 81.6189 81.7438 81.8427 81.9191 82.0969 82.3103 82.3752 82.4533 82.8826 83.0764 83.1367 83.3634 83.5620 83.8045 83.9473 83.9906 84.2967 84.4216 84.7917 84.9417 85.0203 85.3111 85.3812 85.5305 85.6257 85.9452 86.1046 86.2742 86.3413 86.8636 86.9424 86.9902 87.2065 87.4241 87.5872 87.7932 87.8340 87.8896 88.1269 88.2445 88.4085 88.6450 88.7543 88.9152 89.0050 89.1102 89.2614 89.4463 89.8306 89.9770 90.0555 90.1295 90.2461 90.5229 90.6572 90.8376 90.9414 91.1589 91.2181 91.7124 91.8121 91.9506 92.0583 92.2600 92.3059 92.5655 92.8001 92.8961 93.1199 93.3348 93.5160 93.6008 93.9230 94.2880 94.4443 94.6076 94.6322 94.9195 94.9394 95.2191 95.3236 95.4202 95.7946 96.0342 96.1989 96.3122 96.4865 96.8403 97.1376 97.3187 97.4913 97.6029 97.8145 98.2136 98.4432 98.8582 98.9277 98.9914 99.2568 99.4876 99.5526 99.8406 99.9306 100.0877 100.4313 100.4971 100.6376 100.8441 101.0886 101.1245 101.3825 101.4547 101.6053 101.7329 101.7481 102.0116 102.2021 102.4562 102.7217 102.9576 103.2655 103.3937 103.7219 103.9168 104.1164 104.3279 104.4429 104.7676 104.9800 105.1494 105.2322 105.5675 105.7367 105.8926 106.1887 106.3617 106.6581 106.6989 107.0333 107.0986 107.3987 107.6464 107.6835 107.8807 107.9627 108.0719 108.2639 108.8414 109.0073 109.1603 109.2277 109.4894 109.5549 109.7913 109.8571 110.1789 110.2638 110.3317 110.6439 110.9507 111.1311 111.2556 111.3713 111.5574 111.8143 112.0078 112.0588 112.4098 112.6813 112.8059 113.1522 113.2719 113.4980 113.5579 113.7601 113.9382 114.2130 114.5099 114.5970 114.8581 115.0215 115.0739 115.4169 115.5228 115.7763 115.8262 116.1422 116.5279 116.6813 116.7419 116.9907 117.2839 117.4145 117.5960 117.9769 118.1828 118.2396 118.3975 118.9273 119.0523 119.2357 119.3973 119.4299 119.6898 119.8252 120.3048 120.4073 120.5502 120.7400 120.9205 121.2284 121.3576 121.6964 122.0192 122.1783 122.3543 122.7708 122.9439 123.2817 123.4521 123.8037 124.4672 124.6125 124.6776 125.1613 125.6617 126.0253 126.3760 126.9502 127.1306 127.3351 127.4191 128.0452 128.3181 128.4818 128.7382 129.4862 129.7663 130.1182 130.2460 130.7535 131.0941 131.3408 131.5938 131.6804 132.0871 132.1524 132.2938 132.4434 132.7053 132.8068 133.5090 133.6427 133.9132 134.0737 134.1949 134.4103 134.6080 135.0199 135.3023 135.5233 135.5981 135.6791 136.3466 136.6274 136.7382 136.7817 136.9150 137.3224 137.6065 137.6793 137.7601 138.1506 138.2636 138.5720 138.7997 138.8506 139.1580 139.8150 140.1141 141.0051 141.1695 141.5918 141.7746 141.9090 142.2625 142.4412 142.7687 142.9488 143.1807 143.3639 143.9527 144.1475 144.8046 144.9333 145.1358 145.2872 145.8347 146.1050 146.5541 146.8987 147.1932 147.4754 147.9252 148.2816 148.7776 148.8812 148.9978 149.3179 149.6186 149.9617 150.0664 150.3310 150.6381 151.2627 151.7885 152.0672 152.4840 152.8228 153.1746 153.2942 153.4493 153.5611 154.0290 154.2763 154.6289 154.6776 155.0572 155.3502 155.7959 155.8413 156.2869 156.7379 157.2540 157.6358 157.7070 157.9171 158.1553 158.2600 158.8387 159.0714 159.2479 159.2755 159.3310 160.0749 160.3091 160.4990 161.0242 161.7339 162.9148 164.2032 165.1983 166.4777 166.8926 167.9608 168.9893 169.3648 170.9353 171.6374 173.0100 174.5878 175.1837 175.9720 177.7008 178.7992 183.3170 188.4985 189.2685 190.2330 192.6735 195.3010 197.1313 198.0515 201.2286 205.0205 205.7616 208.2917 221.4480 222.8405 223.3161 223.3639 224.8911 225.2963 227.3213 228.3640 229.2372 230.6855 294.7202 297.1113 297.2939 300.1383 312.3899 313.6683 614.6337 622.9963 627.6035 632.8481 634.2154 634.4705 635.6907 638.8290 639.5338 640.5964 643.1257 643.1979 646.1388 649.0895 652.1114 713.1018 718.4997 878.9698 883.4415 902.0344 1215.2717 1218.6395 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 -0.073534 -0.081638 -0.369010 -0.373680 0.129599 -0.349234 -0.400659 0.618831 0.232666 -0.057435 -0.225629 -0.143202 -0.151997 -0.087408 -0.055498 -0.148433 -0.277538 -0.106789 -0.165910 0.078190 0.099296 0.061881 0.100034 0.095154 0.108870 0.069712 0.093211 0.140970 0.123535 0.064503 0.060625 0.149756 0.091617 0.079264 0.078068 0.120783 0.146869 0.164569 0.159594 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 17.0735 17.0816 8.3690 8.3737 6.8704 7.3492 7.4007 5.3812 5.7673 6.0574 6.2256 6.1432 6.1520 6.0874 6.0555 6.1484 6.2775 6.1068 6.1659 5.9218 5.9007 5.9381 0.9000 0.9048 0.8911 0.9303 0.9068 0.8590 0.8765 0.9355 0.9394 0.8502 0.9084 0.9207 0.9219 0.8792 0.8531 0.8354 0.8404 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 -0.0735 -0.0816 -0.3690 -0.3737 0.1296 -0.3492 -0.4007 0.6188 0.2327 -0.0574 -0.2256 -0.1432 -0.1520 -0.0874 -0.0555 -0.1484 -0.2775 -0.1068 -0.1659 0.0782 0.0993 0.0619 0.1000 0.0952 0.1089 0.0697 0.0932 0.1410 0.1235 0.0645 0.0606 0.1498 0.0916 0.0793 0.0781 0.1208 0.1469 0.1646 0.1596 1.2426 1.2226 2.0202 1.9896 3.3515 2.8825 3.0369 3.7676 3.8127 3.9753 3.9404 3.8761 3.5085 3.8564 3.9839 3.8846 3.9451 4.0561 4.0514 4.0452 3.8785 4.0490 0.9970 0.9941 0.9995 0.9987 1.0139 1.0073 1.0291 1.0082 1.0250 1.0262 1.0040 1.0019 1.0010 1.0234 1.0045 1.0013 0.9958 1.2426 1.2226 2.0202 1.9896 3.3515 2.8825 3.0369 3.7676 3.8127 3.9753 3.9404 3.8761 3.5085 3.8564 3.9839 3.8846 3.9451 4.0561 4.0514 4.0452 3.8785 4.0490 0.9970 0.9941 0.9995 0.9987 1.0139 1.0073 1.0291 1.0082 1.0250 1.0262 1.0040 1.0019 1.0010 1.0234 1.0045 1.0013 0.9958 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.0731 1.0159 1.0585 0.9315 0.9817 0.9463 1.0556 0.8753 1.3426 1.6330 1.5898 1.3772 0.8584 0.8422 0.9118 0.9407 0.9810 1.0250 0.9760 0.9368 0.9971 0.9867 1.0205 0.9868 1.2766 1.2693 0.9391 1.0015 1.0001 1.4402 1.4787 0.9844 1.0003 0.9947 0.9951 1.3874 0.9666 1.3862 0.9774 0.9557 0.9646 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 -0.024087492 -1817.066990127192 -26.88390 24.86100 -2.02290 8.35161 -8.27241 0.07920 -7.94135 7.48124 -0.46012 2.07607 5.27696