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:-.6098,-.2864,2.4656;1.7342,-4.0911,-.4318;-1.8483,1.5483,.4227;-.6719,1.9971,-1.4364;1.7266,2.1715,.4769;2.3134,2.4621,-.6867;3.6837,1.2322,.5981;-.5663,1.4988,-.1295;-2.7942,1.5335,-.6447;-2.0333,2.2887,-1.7232;-3.2097,.1288,-1.0541;.3311,2.4248,.7138;-.0016,.0773,-.1792;-3.7729,-.7034,.0895;.0082,-.7769,.9213;.5754,-.3991,-1.353;-4.0955,-2.1263,-.3389;.5324,-2.0589,.8544;1.1125,-1.671,-1.4485;2.5473,1.4248,1.2187;1.0789,-2.4954,-.3387;3.4791,1.8836,-.5621;-3.6667,2.0926,-.3008;-2.2687,1.9494,-2.7327;-2.2108,3.3662,-1.6671;-2.3694,-.3977,-1.5186;-3.9672,.2344,-1.8369;.1455,2.2727,1.7745;.0982,3.4642,.4851;-4.674,-.2215,.4808;-3.0581,-.7319,.9141;.6024,.2341,-2.2268;-4.8131,-2.1468,-1.1612;-3.1969,-2.6485,-.6737;-4.5211,-2.7022,.4836;.5173,-2.7009,1.7239;1.5476,-2.0075,-2.3789;2.288,1.0698,2.2041;4.2215,1.9404,-1.3425; 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 2254.4921171704 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 5.350e-06 Time for diagonalization 0.904 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.418 sec Total time needed 1.329 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:-.6098,-.2864,2.4656;1.7342,-4.0911,-.4318;-1.8483,1.5483,.4227;-.6719,1.9971,-1.4364;1.7266,2.1715,.4769;2.3134,2.4621,-.6867;3.6837,1.2322,.5981;-.5663,1.4988,-.1295;-2.7942,1.5335,-.6447;-2.0333,2.2887,-1.7232;-3.2097,.1288,-1.0541;.331,2.4248,.7138;-.0016,.0773,-.1792;-3.7729,-.7034,.0895;.0082,-.7769,.9213;.5754,-.3991,-1.353;-4.0955,-2.1263,-.3389;.5324,-2.0589,.8544;1.1125,-1.671,-1.4485;2.5473,1.4248,1.2187;1.0789,-2.4954,-.3387;3.4791,1.8836,-.5621;-3.6667,2.0926,-.3008;-2.2687,1.9494,-2.7327;-2.2108,3.3662,-1.6671;-2.3694,-.3977,-1.5186;-3.9672,.2344,-1.8369;.1455,2.2727,1.7745;.0982,3.4642,.4851;-4.674,-.2215,.4808;-3.0581,-.7319,.9141;.6024,.2341,-2.2268;-4.8131,-2.1468,-1.1612;-3.1969,-2.6485,-.6737;-4.5211,-2.7022,.4836;.5173,-2.7009,1.7239;1.5476,-2.0075,-2.3789;2.288,1.0698,2.2041;4.2215,1.9404,-1.3425; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 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:-.6098,-.2864,2.4656;1.7342,-4.0911,-.4318;-1.8483,1.5483,.4227;-.6719,1.9971,-1.4364;1.7266,2.1715,.4769;2.3134,2.4621,-.6867;3.6837,1.2322,.5981;-.5663,1.4988,-.1295;-2.7942,1.5335,-.6447;-2.0333,2.2887,-1.7232;-3.2097,.1288,-1.0541;.3311,2.4248,.7138;-.0016,.0773,-.1792;-3.7729,-.7034,.0895;.0082,-.7769,.9213;.5754,-.3991,-1.353;-4.0955,-2.1263,-.3389;.5324,-2.0589,.8544;1.1125,-1.671,-1.4485;2.5473,1.4248,1.2187;1.0789,-2.4954,-.3387;3.4791,1.8836,-.5621;-3.6667,2.0926,-.3008;-2.2687,1.9494,-2.7327;-2.2108,3.3662,-1.6671;-2.3694,-.3977,-1.5186;-3.9672,.2344,-1.8369;.1455,2.2727,1.7745;.0982,3.4642,.4851;-4.674,-.2215,.4808;-3.0581,-.7319,.9141;.6024,.2341,-2.2268;-4.8131,-2.1468,-1.1612;-3.1969,-2.6485,-.6737;-4.5211,-2.7022,.4836;.5173,-2.7009,1.7239;1.5476,-2.0075,-2.3789;2.288,1.0698,2.2041;4.2215,1.9404,-1.3425; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES 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! ( 0.7s) GEPOL surface points 1667 GEPOL Volume 2530.4909 GEPOL Surface-area 1170.4052 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 1.1s -1817.03234684 2254.49211717 -4071.52446401 -6974.83928019 2903.31481618 -0.02843547 -3628.97325334 1811.94090650 2.00280994 88.999710299549 88.999710299549 177.999420599097 -128.823314560603 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 -2765.4893 -2765.4712 -523.9850 -523.8948 -394.9757 -393.2218 -392.3898 -283.1907 -281.8727 -281.7467 -281.4858 -281.0964 -280.9604 -280.9194 -280.8894 -280.4976 -280.3302 -280.1596 -280.1328 -279.3150 -279.2475 -279.0126 -260.7926 -260.7719 -199.6303 -199.6068 -199.3993 -199.3839 -199.3771 -199.3677 -33.5982 -33.1715 -30.7400 -28.3336 -28.1717 -27.2802 -26.4927 -25.9667 -25.3249 -24.4164 -23.7195 -23.3148 -22.9482 -21.7264 -20.6746 -20.2721 -20.0625 -19.8003 -19.4816 -19.0682 -18.6334 -17.9190 -17.5053 -17.0276 -16.3993 -16.3388 -16.1340 -15.6646 -15.4696 -15.2245 -14.8461 -14.7940 -14.6439 -14.4298 -14.3586 -14.1734 -14.0440 -13.7186 -13.6390 -13.0651 -12.9923 -12.8909 -12.6618 -12.4697 -12.2517 -11.9688 -11.8794 -11.6524 -11.4104 -11.3445 -11.2111 -11.1354 -10.8646 -10.7041 -10.2307 -10.1668 -9.6821 -9.5139 -9.1694 1.0389 1.1551 2.1314 2.5382 3.1363 3.3609 3.7240 3.7413 3.9171 4.0421 4.4761 4.5498 4.6639 4.7668 4.8925 4.9864 5.0491 5.2033 5.2772 5.3376 5.5192 5.5916 5.8598 5.9361 5.9425 6.2234 6.3119 6.4280 6.5339 6.6541 6.7307 7.1098 7.1671 7.3293 7.4845 7.5671 7.6514 7.8619 7.9760 8.2585 8.3508 8.4206 8.5887 8.6536 8.8075 8.8868 9.1374 9.3275 9.3728 9.6090 9.6818 9.7437 9.8809 10.1204 10.1634 10.2957 10.4748 10.5923 10.7313 10.8606 10.9431 10.9953 11.1831 11.3241 11.4612 11.5784 11.6981 11.8193 11.9592 12.0400 12.1047 12.2095 12.4095 12.5700 12.5789 12.6959 12.8126 13.0235 13.0665 13.1321 13.1848 13.4182 13.5399 13.6233 13.7001 13.7498 13.9459 14.1163 14.2358 14.3254 14.3847 14.4708 14.5166 14.6089 14.6681 14.8013 14.9036 15.0571 15.1816 15.2581 15.3173 15.4024 15.5356 15.5591 15.7633 15.9485 16.0159 16.0540 16.3380 16.5165 16.5960 16.6788 16.7942 17.1620 17.3042 17.4095 17.5973 17.7223 17.7667 17.9356 17.9929 18.2077 18.3256 18.4202 18.5982 18.6428 18.8790 19.0740 19.2327 19.5596 19.6265 19.9010 20.1233 20.2806 20.4501 20.5850 20.7021 20.9777 21.0309 21.2917 21.5228 21.7125 21.9062 21.9491 22.0834 22.3129 22.4091 22.7098 22.7416 22.9322 23.0776 23.2389 23.4111 23.5077 23.9299 24.0974 24.1959 24.2050 24.3299 24.7353 24.8619 24.9583 25.1907 25.2166 25.3921 25.6979 26.0365 26.1093 26.3923 26.6420 26.8787 27.1299 27.2070 27.3253 27.6382 27.8982 27.9402 28.1243 28.3271 28.6081 28.7748 28.8729 28.9664 29.1308 29.3001 29.4015 29.5616 29.7645 29.8438 30.2381 30.3327 30.4323 30.6396 30.7035 30.9572 30.9940 31.2251 31.4971 31.5896 31.8148 31.9006 32.1399 32.2825 32.6000 32.7124 32.7684 32.9128 32.9361 33.1278 33.2911 33.9764 34.0856 34.4262 34.4627 34.5264 34.7713 34.8892 35.0751 35.2180 35.5994 35.6434 35.9895 36.0266 36.5380 36.6620 36.7222 36.8143 37.0329 37.2173 37.2523 37.4705 37.6724 37.7488 37.9686 38.0530 38.2740 38.3370 38.4522 38.7803 39.0663 39.2161 39.4203 39.5794 39.7271 40.0741 40.2303 40.3395 40.6481 40.7667 40.8948 41.2527 41.4340 41.4855 41.5213 41.8034 41.9365 42.1679 42.2230 42.4380 42.5535 42.6481 42.7903 42.9677 43.0012 43.1587 43.2169 43.3948 43.8393 43.8417 43.8935 43.9998 44.2949 44.4616 44.6828 44.8084 44.9619 45.1540 45.2320 45.3662 45.5666 45.7495 45.8847 46.0640 46.5472 46.6572 46.7443 47.0271 47.0733 47.2850 47.4537 47.5751 47.8460 47.9609 48.2542 48.5155 48.7230 48.9151 49.1412 49.2987 49.3819 49.7593 49.8446 50.0818 50.2249 50.4929 50.6752 51.1671 51.1955 51.3653 51.7686 52.0496 52.2193 52.3832 52.4761 52.7522 52.9543 53.1786 53.2597 53.5515 53.7796 54.0734 54.1427 54.4702 54.8572 55.3338 55.3885 55.5708 55.8353 55.9652 56.4090 56.6973 56.9386 56.9897 57.2270 57.5792 57.9318 57.9867 58.3726 58.4464 58.6453 58.8410 58.9706 59.1237 59.3579 59.4501 59.6012 59.6624 59.8642 59.9263 60.0145 60.3001 60.3973 60.8389 61.1295 61.2584 61.4691 61.7099 62.1732 62.2346 62.5241 62.7713 62.8949 63.1430 63.3800 63.9815 64.0729 64.3505 64.4918 64.7093 64.9492 65.5021 65.5659 65.7525 65.8507 66.0539 66.1762 66.4753 66.5939 66.9008 67.2319 67.4493 67.6936 67.8200 68.2214 68.2865 68.5762 68.7864 69.0528 69.2946 69.8023 70.2490 70.4970 70.8980 71.3794 71.6558 72.0104 72.2881 72.5429 72.7402 73.0121 73.4636 73.5713 73.9365 74.0655 74.4771 74.6972 74.8395 75.1525 75.4888 75.7416 76.0974 76.3109 76.4109 76.6324 76.7987 77.0759 77.2471 77.5927 77.6401 77.9187 78.4271 78.4761 78.8715 78.9458 79.2854 79.3142 79.5490 79.6515 80.1002 80.1274 80.3743 80.6034 80.6809 80.8153 81.1061 81.3335 81.4670 81.6750 81.7710 81.8031 81.9327 82.0432 82.1705 82.5560 82.5763 82.6823 82.8322 83.2140 83.3906 83.5747 83.6450 83.7867 83.9446 84.1647 84.3517 84.5219 84.6146 84.8834 85.1238 85.4854 85.5320 85.6417 85.8292 86.0823 86.2937 86.3651 86.5766 86.6874 87.0142 87.1853 87.2738 87.5119 87.6469 87.8765 88.0184 88.0398 88.1470 88.2339 88.4997 88.7626 88.8442 88.9519 89.0984 89.1508 89.4585 89.6707 89.7909 89.9173 90.0438 90.2735 90.2848 90.5733 90.8035 91.1328 91.2593 91.4735 91.5720 91.6520 91.7194 92.0468 92.1962 92.2313 92.3436 92.7293 92.9536 92.9815 93.2401 93.6073 93.7163 93.8665 94.1034 94.3186 94.3894 94.5080 94.8384 94.9720 95.0849 95.2586 95.5443 95.7399 95.8907 96.0221 96.5269 96.6228 96.7470 96.8355 97.0397 97.2342 97.3219 97.6662 97.7297 98.0200 98.4375 98.6412 99.0368 99.1726 99.2780 99.4082 99.5529 99.6833 99.8988 100.1734 100.2946 100.6418 100.6742 100.9054 101.1715 101.3313 101.4852 101.5946 101.9350 102.0653 102.1246 102.3057 102.3572 102.7017 102.8044 102.9466 103.1693 103.5516 103.7240 103.9412 104.0347 104.4084 104.6965 104.9172 104.9644 105.2550 105.4051 105.8056 105.8272 106.1417 106.2002 106.3716 106.6207 107.1430 107.2657 107.4611 107.5936 107.7935 107.8311 107.9538 108.2353 108.3106 108.4796 108.6171 108.9616 109.1752 109.5092 109.7139 109.7762 109.9383 110.1338 110.2864 110.3569 110.6499 110.8053 110.9196 111.1663 111.4950 111.6508 111.7504 111.8167 112.2333 112.4689 112.6427 112.8362 112.9235 113.1435 113.4493 113.5663 113.7898 113.8328 114.0377 114.1994 114.4593 114.7797 115.0008 115.1285 115.2756 115.4928 115.5881 115.7980 115.9857 116.1073 116.7182 116.8639 116.9991 117.2846 117.3901 117.4724 117.8195 118.0714 118.1417 118.2872 118.4081 118.7723 119.1617 119.2630 119.4652 119.7408 119.8956 120.0463 120.1409 120.3666 120.6581 120.7024 121.2007 121.3303 121.6569 121.9375 122.1608 122.4474 122.5547 122.9380 123.2112 123.6133 123.8675 124.0087 124.1438 124.6934 124.8393 125.6547 125.8938 126.3098 126.6902 126.8780 127.2088 127.3633 127.9345 128.0502 128.3609 128.7454 129.0509 129.6295 130.1247 130.2071 130.6443 130.9160 130.9795 131.2157 131.6975 131.8109 131.9481 132.1061 132.2539 132.4968 132.9583 133.2443 133.4758 133.6026 133.7978 134.1822 134.2852 134.6687 134.7233 134.9304 135.4694 135.5827 135.6532 135.9352 136.0657 136.4835 136.7063 136.8311 136.9586 137.0936 137.1532 137.4573 137.7856 137.8938 138.3448 138.4115 138.6239 139.0609 139.2530 139.5566 139.8139 140.8610 141.1891 141.4430 141.7316 141.9209 142.2825 142.4913 142.9427 143.1086 143.3102 143.6212 143.8282 144.7856 144.9370 145.0627 145.2909 145.5993 145.9138 146.4943 146.6896 147.2295 147.3262 147.8176 147.9044 148.3524 148.7285 148.9658 149.1364 149.2804 149.5288 149.6921 150.0653 150.1283 150.8408 151.2918 151.9132 152.1631 152.4889 152.7510 153.1157 153.3062 153.4750 153.8231 154.1406 154.4208 154.6179 154.7927 155.0322 155.4481 155.8487 156.3202 156.4385 156.7233 156.9988 157.3711 157.6849 157.9896 158.0552 158.1696 158.6764 158.9484 159.3771 159.5987 159.9502 160.1038 160.3275 160.6665 161.4328 161.7596 162.9346 163.9726 165.3976 166.6097 167.1311 167.2646 168.5941 169.9782 170.8560 171.1801 172.7321 173.9886 175.3250 175.6973 177.1316 178.6520 182.8654 188.0955 189.3695 190.0428 193.4411 195.8998 197.0828 199.0967 201.4540 202.2184 205.1872 209.1577 221.4468 222.8691 223.3541 223.4235 225.1549 225.8417 227.3191 228.3137 229.2696 230.7176 294.7264 297.2465 297.3236 300.2205 312.4453 313.9204 615.2798 623.1754 627.8828 632.8705 634.4469 634.9455 635.8079 638.9744 640.5997 640.6919 643.3006 644.2563 646.2833 649.5789 652.2457 713.2697 719.0691 879.0373 883.2781 901.4475 1215.2573 1217.1673 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 -0.075944 -0.084038 -0.379418 -0.397756 0.133398 -0.348680 -0.400704 0.575837 0.203344 0.007942 -0.214823 -0.154485 -0.006149 -0.099731 -0.115302 -0.198571 -0.280807 -0.096602 -0.140393 0.068221 0.089546 0.055480 0.112312 0.094815 0.092284 0.077752 0.094861 0.138822 0.125838 0.072807 0.055952 0.142989 0.082797 0.077487 0.092521 0.120959 0.149291 0.167426 0.160721 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 17.0759 17.0840 8.3794 8.3978 6.8666 7.3487 7.4007 5.4242 5.7967 5.9921 6.2148 6.1545 6.0061 6.0997 6.1153 6.1986 6.2808 6.0966 6.1404 5.9318 5.9105 5.9445 0.8877 0.9052 0.9077 0.9222 0.9051 0.8612 0.8742 0.9272 0.9440 0.8570 0.9172 0.9225 0.9075 0.8790 0.8507 0.8326 0.8393 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 -0.0759 -0.0840 -0.3794 -0.3978 0.1334 -0.3487 -0.4007 0.5758 0.2033 0.0079 -0.2148 -0.1545 -0.0061 -0.0997 -0.1153 -0.1986 -0.2808 -0.0966 -0.1404 0.0682 0.0895 0.0555 0.1123 0.0948 0.0923 0.0778 0.0949 0.1388 0.1258 0.0728 0.0560 0.1430 0.0828 0.0775 0.0925 0.1210 0.1493 0.1674 0.1607 1.2399 1.2200 2.0091 1.9704 3.3436 2.8880 3.0295 3.8078 3.8845 3.9906 3.9285 3.9152 3.4406 3.8658 3.9915 3.9046 3.9467 4.0460 4.0198 4.0549 3.8811 4.0581 0.9930 0.9914 0.9969 0.9981 1.0123 1.0080 1.0167 1.0085 1.0270 1.0366 1.0014 1.0004 1.0034 1.0228 1.0023 1.0011 0.9963 1.2399 1.2200 2.0091 1.9704 3.3436 2.8880 3.0295 3.8078 3.8845 3.9906 3.9285 3.9152 3.4406 3.8658 3.9915 3.9046 3.9467 4.0460 4.0198 4.0549 3.8811 4.0581 0.9930 0.9914 0.9969 0.9981 1.0123 1.0080 1.0167 1.0085 1.0270 1.0366 1.0014 1.0004 1.0034 1.0228 1.0023 1.0011 0.9963 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0738 1.0133 1.0162 0.9488 0.9478 0.9501 1.0535 0.8739 1.3463 1.6425 1.5863 1.3752 0.8707 0.8656 0.9655 0.9330 0.9650 0.9752 0.9975 0.9411 1.0035 0.9801 1.0154 0.9813 1.2705 1.2846 0.9382 1.0000 0.9974 1.4364 1.4686 0.9973 0.9951 0.9952 0.9997 1.3900 0.9674 1.3793 0.9788 0.9545 0.9645 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 -0.024911638 -1817.057258480932 -25.27999 23.04199 -2.23800 8.87087 -8.34494 0.52593 -10.25862 9.92302 -0.33560 2.32333 5.90543