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:.4066,-1.0609,2.4275;.5842,-5.2857,-.8099;-.5507,1.1589,.7325;.1017,1.2939,-1.4079;1.8178,2.676,.3466;1.588,3.3289,1.4893;1.8235,4.7785,-.2063;.4148,.7248,-.1636;-1.7099,1.5333,.0131;-1.1105,2.0183,-1.3047;-2.7063,.3897,-.1283;1.7914,1.2425,.2816;.4538,-.7969,-.2945;-4.0633,.8545,-.6438;.4504,-1.6535,.8053;.5224,-1.3806,-1.5562;-5.059,-.2897,-.7655;.488,-3.032,.652;.5648,-2.7521,-1.7335;1.9507,3.5578,-.657;.5415,-3.573,-.6197;1.6041,4.5827,1.1126;-2.1738,2.3543,.5665;-1.7369,1.795,-2.1711;-.9073,3.0935,-1.29;-2.8301,-.0794,.8517;-2.3064,-.3843,-.7915;2.545,.8981,-.4283;2.0497,.8547,1.2646;-3.9526,1.3383,-1.6194;-4.4655,1.62,.0267;.5335,-.7435,-2.4287;-6.025,.0588,-1.13;-4.7009,-1.0536,-1.4569;-5.2243,-.7727,.1984;.475,-3.6732,1.5217;.6124,-3.1752,-2.7268;2.1421,3.2666,-1.6778;1.4568,5.3887,1.8138; 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 2172.3232327938 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 7.154e-06 Time for diagonalization 0.696 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.313 sec Total time needed 1.012 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:.4066,-1.0609,2.4275;.5842,-5.2857,-.8099;-.5507,1.1589,.7325;.1017,1.2939,-1.4079;1.8178,2.676,.3466;1.588,3.3289,1.4893;1.8235,4.7785,-.2063;.4148,.7248,-.1636;-1.7099,1.5333,.0131;-1.1105,2.0183,-1.3047;-2.7063,.3897,-.1283;1.7914,1.2425,.2816;.4538,-.7969,-.2945;-4.0633,.8545,-.6438;.4504,-1.6535,.8053;.5224,-1.3806,-1.5562;-5.059,-.2897,-.7655;.488,-3.032,.652;.5648,-2.7521,-1.7335;1.9507,3.5578,-.657;.5415,-3.573,-.6197;1.6041,4.5827,1.1126;-2.1738,2.3543,.5665;-1.7369,1.795,-2.1711;-.9073,3.0935,-1.29;-2.8301,-.0794,.8517;-2.3064,-.3843,-.7915;2.545,.8981,-.4283;2.0497,.8547,1.2646;-3.9526,1.3383,-1.6194;-4.4655,1.62,.0267;.5335,-.7435,-2.4287;-6.025,.0588,-1.13;-4.7009,-1.0536,-1.4569;-5.2243,-.7727,.1984;.475,-3.6732,1.5217;.6124,-3.1752,-2.7268;2.1421,3.2666,-1.6778;1.4568,5.3887,1.8138; 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 8 325.08539999999977 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:.4066,-1.0609,2.4275;.5842,-5.2857,-.8099;-.5507,1.1589,.7325;.1017,1.2939,-1.4079;1.8178,2.676,.3466;1.588,3.3289,1.4893;1.8235,4.7785,-.2063;.4148,.7248,-.1636;-1.7099,1.5333,.0131;-1.1105,2.0183,-1.3047;-2.7063,.3897,-.1283;1.7914,1.2425,.2816;.4538,-.7969,-.2945;-4.0633,.8545,-.6438;.4504,-1.6535,.8053;.5224,-1.3806,-1.5562;-5.059,-.2897,-.7655;.488,-3.032,.652;.5648,-2.7521,-1.7335;1.9507,3.5578,-.657;.5415,-3.573,-.6197;1.6041,4.5827,1.1126;-2.1738,2.3543,.5665;-1.7369,1.795,-2.1711;-.9073,3.0935,-1.29;-2.8301,-.0794,.8517;-2.3064,-.3843,-.7915;2.545,.8981,-.4283;2.0497,.8547,1.2646;-3.9526,1.3383,-1.6194;-4.4655,1.62,.0267;.5335,-.7435,-2.4287;-6.025,.0588,-1.13;-4.7009,-1.0536,-1.4569;-5.2243,-.7727,.1984;.475,-3.6732,1.5217;.6124,-3.1752,-2.7268;2.1421,3.2666,-1.6778;1.4568,5.3887,1.8138; -1817.01678619 2172.32323279 -3989.34001898 -6809.78254148 2820.44252250 -3628.93975825 1811.92297206 2.00281128 88.999966547439 88.999966547439 177.999933094878 -128.816012190463 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 -2765.5807 -2765.4750 -524.2264 -524.0452 -394.8454 -392.9604 -392.0780 -283.3548 -282.0525 -281.9657 -281.4913 -281.3819 -281.3350 -281.2129 -280.7044 -280.6752 -280.5568 -280.4888 -280.4451 -279.8495 -279.7517 -279.4865 -260.8803 -260.7770 -199.7181 -199.6179 -199.4836 -199.4749 -199.3824 -199.3653 -33.9134 -32.8771 -31.0384 -28.4412 -28.0013 -27.4000 -26.3998 -26.1028 -25.6367 -24.8027 -23.9333 -23.5264 -23.0721 -22.1426 -20.9073 -20.4127 -20.1370 -20.0416 -19.4162 -19.2728 -19.1081 -18.0173 -17.7710 -17.2635 -16.7207 -16.4309 -16.0571 -15.9144 -15.8072 -15.4918 -15.3336 -14.9422 -14.8441 -14.7292 -14.5420 -14.3477 -14.2295 -13.8872 -13.6816 -13.4874 -13.3422 -13.1059 -12.9532 -12.7715 -12.4957 -12.2241 -12.0684 -11.8209 -11.5859 -11.5211 -11.5129 -11.2054 -10.7052 -10.4184 -10.2320 -10.0902 -9.7301 -9.6340 -9.3007 0.8410 0.9072 2.2344 2.4421 2.8846 3.3761 3.4355 3.5776 3.6672 3.7239 3.9266 4.2383 4.2783 4.4598 4.4647 4.5592 4.7549 4.8826 4.9442 5.0742 5.2777 5.3665 5.4677 5.5391 5.7751 5.9045 6.0482 6.0663 6.4318 6.4667 6.6060 6.6885 6.9247 7.0817 7.3064 7.4854 7.6021 7.6081 7.8315 8.0231 8.1467 8.3038 8.3764 8.4369 8.5126 8.6299 8.9102 8.9642 8.9858 9.1310 9.2398 9.2954 9.4711 9.7419 9.9773 10.1849 10.2918 10.4175 10.5311 10.6047 10.7296 10.9057 10.9708 11.1012 11.2250 11.4096 11.5318 11.5761 11.7984 11.8341 11.9589 12.0135 12.0962 12.1802 12.2253 12.4699 12.6034 12.6285 12.7076 12.8387 12.9581 13.1070 13.1627 13.2643 13.2909 13.4094 13.5906 13.7403 13.7681 13.8595 13.9873 14.1193 14.2797 14.3761 14.4570 14.5543 14.6079 14.6209 14.8001 14.8942 14.9714 15.1110 15.2389 15.3624 15.4579 15.7235 15.7959 15.9398 16.0202 16.1487 16.2988 16.4848 16.6080 16.7993 16.8915 17.0187 17.2034 17.2917 17.3678 17.5039 17.6308 17.8544 17.9607 18.1840 18.3351 18.4572 18.7302 19.0006 19.0196 19.1001 19.1769 19.5777 19.6314 19.8306 19.9652 20.2346 20.5020 20.5552 20.6478 20.8176 21.0504 21.3775 21.5316 21.6918 21.7443 21.8287 21.8814 22.1364 22.2574 22.4918 22.6240 22.6749 23.0254 23.1961 23.3998 23.4450 23.5071 23.6806 23.7776 24.1479 24.2028 24.5366 24.7244 25.0180 25.1481 25.2829 25.4694 25.7031 25.8633 26.1834 26.4830 26.6425 26.6501 26.7774 27.2562 27.3658 27.4954 27.6590 27.7469 28.0134 28.0658 28.2338 28.4289 28.4834 28.8826 28.9780 29.1130 29.2039 29.3539 29.4294 29.7370 29.8632 30.0499 30.2405 30.3535 30.5726 30.7091 31.0232 31.0502 31.1348 31.4943 31.5554 31.8428 32.0755 32.2045 32.4782 32.5885 32.7137 32.8654 32.9782 33.2246 33.6560 33.6940 33.8198 33.9692 34.1957 34.3298 34.5290 34.7284 34.9876 35.3240 35.3514 35.5362 35.7123 36.0953 36.2508 36.3350 36.6049 36.7008 36.8561 36.9316 37.2093 37.3237 37.6084 37.7296 37.7638 38.0543 38.2064 38.4700 38.5521 38.8382 39.0872 39.0925 39.3393 39.5274 39.6633 39.7541 39.8018 40.2252 40.5313 40.6185 40.7322 40.8899 40.9765 41.1835 41.5517 41.6448 41.7850 41.9539 42.0040 42.0836 42.1898 42.3435 42.4598 42.6668 42.7913 42.8579 43.0411 43.2844 43.5410 43.6992 43.8099 43.9255 44.0385 44.2653 44.4547 44.5379 44.9600 45.1238 45.2410 45.2930 45.4431 45.7291 45.7877 45.9913 46.0917 46.2837 46.4134 46.7603 46.9296 47.0053 47.1721 47.3294 47.5381 47.8521 47.8934 48.2745 48.3611 48.4622 48.6542 48.8290 49.2375 49.4753 49.9040 50.2205 50.5150 50.7820 51.0407 51.1157 51.3090 51.4878 51.7763 51.8788 52.2162 52.4767 52.5860 52.7335 52.9131 52.9541 53.0331 53.3424 53.7659 53.9613 54.2175 54.2869 54.6921 54.9223 54.9928 55.6246 55.7879 55.9446 56.2319 56.3918 57.0171 57.1787 57.2567 57.6072 57.7663 58.0202 58.1826 58.2854 58.3263 58.6240 58.8872 59.1099 59.1877 59.2279 59.2912 59.6250 59.7677 60.1705 60.2826 60.5149 61.0748 61.2050 61.2548 61.6612 61.9065 62.0304 62.4261 62.6384 62.8131 62.8778 63.2032 63.5708 63.7856 64.0081 64.2168 64.3560 64.6530 64.8689 64.9899 65.1329 65.3652 65.5337 65.7742 65.8304 65.9123 66.3443 66.4753 66.7537 66.8601 67.0849 67.6116 67.7341 67.9894 68.1791 68.4241 68.7775 69.1713 69.3640 69.6507 70.1214 70.5182 71.1573 71.4420 71.5751 71.9952 72.1808 72.5771 72.9846 73.2467 73.3735 73.4877 73.9381 74.4634 74.8990 75.0230 75.3240 75.5292 75.5956 75.8190 76.2117 76.4466 76.4931 76.7143 77.0430 77.3179 77.5527 77.7627 78.1791 78.3646 78.4528 78.6098 78.7690 79.0019 79.1958 79.3187 79.6606 79.7514 79.9315 80.0671 80.2291 80.2883 80.6453 80.8241 80.9781 81.1472 81.1569 81.3937 81.5758 81.8049 81.9806 82.0079 82.1855 82.2670 82.5396 82.7616 82.9470 83.2010 83.4368 83.5219 83.6898 83.7291 83.8847 84.3073 84.3821 84.6289 84.7637 85.0590 85.1965 85.3212 85.3792 85.6557 85.8454 85.9777 86.2122 86.3848 86.5441 86.6654 86.7831 86.8437 87.0191 87.3343 87.5400 87.7074 87.7446 87.9247 88.0968 88.1775 88.5423 88.6360 88.7750 88.8340 89.0071 89.1857 89.2543 89.5844 89.6145 89.6624 89.7806 89.9967 90.3025 90.3852 90.4985 90.6409 90.9334 91.1265 91.2242 91.3672 91.3856 91.7965 91.9985 92.0270 92.2518 92.5042 92.7768 93.0883 93.2607 93.6898 93.8805 93.9452 94.0149 94.1819 94.2880 94.5200 94.5504 94.6559 95.0652 95.1909 95.3058 95.5488 95.6930 95.8057 96.0762 96.2777 96.4794 96.7002 97.0114 97.4826 97.8109 97.8388 98.1367 98.1720 98.4251 98.5678 98.7063 98.9813 99.3361 99.5747 99.6944 99.7967 100.0334 100.1050 100.2596 100.4983 100.6093 100.7921 101.0486 101.3448 101.5022 101.7266 101.9063 102.0655 102.1635 102.3560 102.6214 103.0040 103.0885 103.1564 103.3492 103.4853 103.7809 104.0007 104.4167 104.6377 104.6863 104.9755 105.0880 105.2188 105.4150 105.8490 106.0565 106.2763 106.5727 106.7206 106.8757 107.1772 107.2648 107.2742 107.3955 107.5307 107.8332 107.9241 108.1243 108.1641 108.3021 108.5136 108.6996 108.9848 109.0715 109.5567 109.6078 109.7103 109.9962 110.0093 110.2450 110.4400 110.6788 110.8554 110.9852 111.1203 111.2976 111.5243 111.8329 112.0298 112.0635 112.4762 112.6592 112.7750 112.9557 113.2342 113.4930 113.6011 113.8270 114.0924 114.1835 114.3523 114.5107 114.7832 114.9442 115.1235 115.5231 115.6044 115.7092 116.1247 116.1495 116.3415 116.4933 116.6635 116.8696 117.0617 117.1997 117.4747 117.6506 117.9188 118.2838 118.4843 118.8143 119.1654 119.3105 119.5265 119.5518 119.6553 119.9538 120.3340 120.4621 120.5668 121.0923 121.1610 121.3775 121.7295 122.0327 122.3327 122.3834 122.5652 123.1140 123.5020 123.5227 123.6601 123.8714 124.0818 124.9623 125.2614 125.4475 126.2771 126.3542 126.6052 127.4326 127.5732 127.8380 128.0975 128.1862 128.7537 129.3113 129.4083 129.7172 130.0532 130.3455 130.6130 130.7986 130.9926 131.3086 131.4044 131.5887 131.9656 132.1465 132.4169 132.5948 132.9710 133.2150 133.5265 133.7114 133.9902 134.1464 134.2825 134.8414 134.9075 135.1393 135.4185 135.5534 135.9364 135.9890 136.2027 136.4589 136.6707 137.0826 137.1996 137.3637 137.4415 137.7459 138.0623 138.1993 138.6602 138.7115 139.3459 139.6439 139.7944 140.1133 140.5993 141.0212 141.5189 141.7516 141.8552 142.2515 142.5637 142.6602 142.9919 143.5303 143.8090 144.1734 144.3015 144.7135 144.8965 145.5887 146.1053 146.1519 146.5250 146.6857 147.0715 147.5737 147.6321 148.0145 148.3450 148.5132 148.6374 148.8690 149.1044 149.3877 149.6225 150.0879 150.5088 150.9308 151.1574 151.4938 151.7682 152.6712 152.8664 153.1322 153.3303 153.6088 153.9024 153.9919 154.2668 154.4120 154.9708 155.1768 155.4155 155.6810 155.7771 156.2554 156.5619 156.6768 157.1026 157.6257 157.7358 157.9689 158.1083 158.4437 158.6891 158.8883 159.1444 159.5684 159.9861 160.5481 161.5021 161.7605 163.3572 164.1471 165.4575 166.4926 167.1728 167.4327 168.4719 169.9717 170.4315 171.6673 172.2772 174.2350 175.1012 176.3374 177.1719 179.0448 183.4079 188.1099 189.9102 190.2609 193.8231 196.0889 196.8570 199.0305 200.8918 202.7061 205.1732 209.1613 221.3187 222.7369 222.8720 223.2026 224.3205 224.7536 227.1739 228.1275 229.1264 230.4777 294.6198 295.7679 297.1861 299.8047 312.3529 313.4357 612.5526 622.3999 628.5788 631.7663 633.7797 634.3406 635.2891 638.0749 639.6217 640.3807 642.7125 643.3889 645.8872 649.4432 651.3165 713.3082 718.1384 878.3869 883.2254 901.8184 1216.4522 1217.5046 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 -0.046561 -0.065114 -0.326226 -0.384723 0.119490 -0.294669 -0.333242 0.545076 0.225191 -0.032599 -0.213597 -0.129166 -0.150096 -0.092557 0.016136 -0.146862 -0.251733 -0.158171 -0.153204 0.012015 0.109738 0.053774 0.090902 0.088712 0.095559 0.078830 0.074456 0.123741 0.136805 0.053518 0.063267 0.135122 0.087375 0.075221 0.078108 0.112999 0.125192 0.146823 0.130468 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 17.0466 17.0651 8.3262 8.3847 6.8805 7.2947 7.3332 5.4549 5.7748 6.0326 6.2136 6.1292 6.1501 6.0926 5.9839 6.1469 6.2517 6.1582 6.1532 5.9880 5.8903 5.9462 0.9091 0.9113 0.9044 0.9212 0.9255 0.8763 0.8632 0.9465 0.9367 0.8649 0.9126 0.9248 0.9219 0.8870 0.8748 0.8532 0.8695 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 -0.0466 -0.0651 -0.3262 -0.3847 0.1195 -0.2947 -0.3332 0.5451 0.2252 -0.0326 -0.2136 -0.1292 -0.1501 -0.0926 0.0161 -0.1469 -0.2517 -0.1582 -0.1532 0.0120 0.1097 0.0538 0.0909 0.0887 0.0956 0.0788 0.0745 0.1237 0.1368 0.0535 0.0633 0.1351 0.0874 0.0752 0.0781 0.1130 0.1252 0.1468 0.1305 1.2758 1.2403 2.0531 1.9801 3.3575 2.8787 3.0513 3.8874 3.8718 3.9836 3.9504 3.8189 3.5721 3.8826 4.0138 3.9441 3.9484 4.0913 4.0487 4.0710 3.9224 4.0486 0.9990 1.0023 0.9952 1.0242 1.0004 1.0055 1.0330 1.0126 1.0101 1.0323 1.0058 1.0042 1.0037 1.0301 1.0134 1.0091 1.0014 1.2758 1.2403 2.0531 1.9801 3.3575 2.8787 3.0513 3.8874 3.8718 3.9836 3.9504 3.8189 3.5721 3.8826 4.0138 3.9441 3.9484 4.0913 4.0487 4.0710 3.9224 4.0486 0.9990 1.0023 0.9952 1.0242 1.0004 1.0055 1.0330 1.0126 1.0101 1.0323 1.0058 1.0042 1.0037 1.0301 1.0134 1.0091 1.0014 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.1228 1.0221 1.0106 0.9572 0.9553 0.9464 1.0632 0.8938 1.2965 0.1095 1.6288 1.6184 1.3611 0.8793 0.8470 0.9359 0.9391 0.9735 0.9809 1.0061 0.9319 0.9962 0.9990 1.0048 0.9810 1.3025 1.3393 0.9441 1.0042 1.0019 1.4489 1.4702 0.9607 0.9985 0.9952 0.9942 1.4017 0.9597 1.3987 0.9723 0.9677 0.9762 0 14 1 20 2 7 2 8 3 7 3 9 4 5 4 11 4 19 5 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 -0.022138970 -1817.038925158195 -24.53476 23.75429 -0.78047 18.99495 -19.70754 -0.71259 -11.05272 10.13365 -0.91907 1.40058 3.55998