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:-.6725,-.4841,2.4442;1.7584,-4.1686,-.5341;-1.8,1.451,.4806;-.6099,1.9414,-1.3612;1.768,2.1827,.4863;2.2962,2.7545,-.5989;3.8287,1.4925,.4466;-.5169,1.4146,-.0681;-2.7393,1.5501,-.5781;-1.9406,2.3402,-1.6074;-3.2185,.1944,-1.0764;.3758,2.3119,.8096;.0459,-.0024,-.1544;-3.8752,-.6572,.0024;.0032,-.9057,.9047;.6759,-.4235,-1.3221;-4.3196,-2.0131,-.5257;.5207,-2.1876,.7944;1.2093,-1.6929,-1.4536;2.695,1.4247,1.0929;1.1175,-2.575,-.3915;3.5312,2.3167,-.5804;-3.5889,2.1222,-.1948;-2.2012,2.0958,-2.6389;-2.056,3.421,-1.4691;-2.3877,-.3571,-1.5287;-3.9366,.374,-1.8841;.2445,2.0463,1.8575;.0743,3.3518,.6831;-4.7366,-.1219,.4137;-3.1819,-.7988,.8332;.7525,.263,-2.1524;-4.7998,-2.6048,.2535;-5.0311,-1.911,-1.3467;-3.4698,-2.5878,-.8971;.4616,-2.8707,1.6296;1.6935,-1.9898,-2.3729;2.4969,.8579,1.9902;4.2482,2.6075,-1.332; 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 2234.2605325095 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 0.596 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.300 sec Total time needed 0.899 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:-.6725,-.4841,2.4442;1.7584,-4.1686,-.5341;-1.8,1.451,.4806;-.6099,1.9414,-1.3612;1.7681,2.1827,.4863;2.2962,2.7545,-.599;3.8287,1.4925,.4466;-.5169,1.4146,-.0681;-2.7393,1.5501,-.5781;-1.9406,2.3402,-1.6074;-3.2185,.1944,-1.0764;.3758,2.3119,.8096;.0459,-.0024,-.1544;-3.8752,-.6572,.0024;.0031,-.9057,.9047;.6759,-.4235,-1.3221;-4.3196,-2.0131,-.5257;.5207,-2.1876,.7944;1.2093,-1.6929,-1.4536;2.695,1.4247,1.0929;1.1175,-2.575,-.3915;3.5312,2.3167,-.5804;-3.5889,2.1222,-.1948;-2.2012,2.0958,-2.6389;-2.056,3.421,-1.4691;-2.3877,-.3571,-1.5287;-3.9366,.374,-1.8841;.2445,2.0463,1.8575;.0743,3.3518,.6831;-4.7366,-.1219,.4137;-3.1819,-.7988,.8332;.7525,.263,-2.1524;-4.7998,-2.6048,.2535;-5.0311,-1.911,-1.3467;-3.4698,-2.5878,-.8971;.4616,-2.8707,1.6296;1.6935,-1.9898,-2.3729;2.4969,.8579,1.9902;4.2482,2.6075,-1.332; 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:-.6725,-.4841,2.4442;1.7584,-4.1686,-.5341;-1.8,1.451,.4806;-.6099,1.9414,-1.3612;1.768,2.1827,.4863;2.2962,2.7545,-.5989;3.8287,1.4925,.4466;-.5169,1.4146,-.0681;-2.7393,1.5501,-.5781;-1.9406,2.3402,-1.6074;-3.2185,.1944,-1.0764;.3758,2.3119,.8096;.0459,-.0024,-.1544;-3.8752,-.6572,.0024;.0032,-.9057,.9047;.6759,-.4235,-1.3221;-4.3196,-2.0131,-.5257;.5207,-2.1876,.7944;1.2093,-1.6929,-1.4536;2.695,1.4247,1.0929;1.1175,-2.575,-.3915;3.5312,2.3167,-.5804;-3.5889,2.1222,-.1948;-2.2012,2.0958,-2.6389;-2.056,3.421,-1.4691;-2.3877,-.3571,-1.5287;-3.9366,.374,-1.8841;.2445,2.0463,1.8575;.0743,3.3518,.6831;-4.7366,-.1219,.4137;-3.1819,-.7988,.8332;.7525,.263,-2.1524;-4.7998,-2.6048,.2535;-5.0311,-1.911,-1.3467;-3.4698,-2.5878,-.8971;.4616,-2.8707,1.6296;1.6935,-1.9898,-2.3729;2.4969,.8579,1.9902;4.2482,2.6075,-1.332; -1817.01561891 2234.26053251 -4051.27615142 -6933.82887309 2882.55272167 -3628.93737536 1811.92175645 2.00281130 88.999915534954 88.999915534954 177.999831069907 -128.816166993928 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 -2765.5976 -2765.4907 -524.1516 -524.0720 -394.8828 -392.9875 -392.0880 -283.3380 -282.0274 -281.8837 -281.5333 -281.3795 -281.3716 -281.2040 -280.7264 -280.6377 -280.5118 -280.3573 -280.3355 -279.7767 -279.6023 -279.3507 -260.8994 -260.7902 -199.7382 -199.6280 -199.5062 -199.4893 -199.3937 -199.3848 -33.8646 -32.9451 -31.0036 -28.4166 -28.0397 -27.3703 -26.4197 -26.0533 -25.5936 -24.6742 -23.8916 -23.4970 -23.0952 -22.0807 -20.8743 -20.3436 -20.1222 -20.0073 -19.5456 -19.2419 -18.8889 -17.9827 -17.6900 -17.2163 -16.5912 -16.4426 -16.3112 -15.9061 -15.7270 -15.4150 -15.0920 -14.9481 -14.8619 -14.6319 -14.5810 -14.3374 -14.1765 -14.0354 -13.8078 -13.2703 -13.2152 -13.0302 -12.8930 -12.6516 -12.5579 -12.2044 -11.8474 -11.6832 -11.5946 -11.4679 -11.4548 -11.2873 -10.7188 -10.4567 -10.1969 -10.1495 -9.7006 -9.5761 -9.2711 0.9113 0.9914 2.2240 2.4123 2.8603 3.2320 3.4291 3.5271 3.6351 3.7268 4.0948 4.2235 4.2984 4.5251 4.5767 4.7332 4.8263 4.9121 5.0552 5.0648 5.2392 5.3077 5.5765 5.6537 5.7080 5.8967 6.0063 6.1475 6.3727 6.4420 6.6485 6.7334 6.9635 7.1468 7.2355 7.2761 7.5127 7.6726 7.9040 8.0267 8.1572 8.2853 8.4102 8.5037 8.5432 8.8839 9.0297 9.1351 9.3585 9.3738 9.4454 9.4878 9.6299 9.9342 9.9965 10.1958 10.2314 10.4095 10.5492 10.6087 10.6984 10.8530 10.9591 11.2045 11.2944 11.3746 11.5173 11.6510 11.7291 11.8094 11.9803 12.1947 12.2529 12.2867 12.4371 12.6136 12.7386 12.7985 12.8932 12.9804 13.0403 13.2067 13.2762 13.3958 13.5204 13.5241 13.7129 13.8941 14.0305 14.0721 14.1627 14.1904 14.2496 14.3450 14.4224 14.4461 14.6550 14.7150 14.8581 15.0216 15.0612 15.2418 15.3006 15.4421 15.5804 15.6476 15.9179 15.9933 16.1143 16.2711 16.3901 16.5555 16.6080 16.9242 17.0417 17.1954 17.2963 17.5433 17.6855 17.7478 17.8605 18.0539 18.1907 18.3066 18.5497 18.5929 18.7991 18.9442 19.0699 19.3025 19.3279 19.5725 19.8179 20.1142 20.3008 20.3968 20.5345 20.7444 20.9222 21.0785 21.3456 21.5126 21.6907 21.7533 21.9550 21.9648 22.1579 22.2064 22.6063 22.6511 23.0138 23.2433 23.3702 23.5199 23.7196 23.7617 24.0071 24.0599 24.2196 24.3822 24.4153 24.4930 24.7629 24.9840 25.2508 25.4149 25.7379 25.8123 25.9604 26.1545 26.5068 26.7409 26.7965 26.9252 27.1071 27.3812 27.4420 27.9352 28.0609 28.3733 28.5219 28.7166 28.8514 28.8811 29.0033 29.1803 29.1955 29.3159 29.5211 29.8984 29.9595 30.1409 30.2768 30.4215 30.5713 30.7258 30.8275 31.0583 31.4437 31.5653 31.6443 31.7610 31.9528 32.1807 32.3758 32.4863 32.6611 32.7724 32.8948 33.0075 33.5367 33.6403 33.9659 34.0317 34.2345 34.2980 34.5561 34.5995 34.9744 35.1583 35.4170 35.5940 35.8321 36.1515 36.2248 36.4011 36.5628 36.6645 36.8755 37.0124 37.1653 37.2981 37.5260 37.7441 37.9386 38.0268 38.1248 38.1406 38.3787 38.6929 38.9078 39.1489 39.2461 39.6026 39.8078 39.9398 40.1287 40.1518 40.4873 40.6951 40.7969 40.9436 41.0768 41.3538 41.5418 41.5596 41.6942 42.0232 42.0603 42.3645 42.4127 42.5295 42.6314 42.6746 42.8515 43.0452 43.2433 43.3932 43.5255 43.6778 43.7781 43.8134 44.0857 44.2145 44.5907 44.7638 44.7801 44.9986 45.1839 45.3485 45.4186 45.4766 45.7404 46.2104 46.3277 46.3921 46.5019 46.7314 46.8301 47.0527 47.2914 47.7128 47.7533 48.1940 48.3077 48.4934 48.6982 48.9154 49.0400 49.2099 49.4200 49.7616 49.9619 49.9891 50.0849 50.6158 50.7336 51.0787 51.2424 51.6966 51.8762 51.8982 52.0552 52.3253 52.5823 52.8833 52.9693 53.1408 53.1672 53.4540 53.6848 53.8516 54.3399 54.5875 55.0194 55.2566 55.3540 55.5823 56.0154 56.2098 56.4993 56.6445 56.8081 57.1709 57.4413 57.6427 57.8444 58.0059 58.2087 58.3792 58.5251 58.6620 58.7850 59.0093 59.2167 59.4084 59.5690 59.7458 59.8233 59.8981 60.0219 60.2768 60.5265 60.9735 61.1706 61.3827 61.5677 61.8602 62.1889 62.2411 62.4796 62.7975 63.0922 63.2015 63.5973 63.9328 64.0491 64.4333 64.5065 64.8026 65.1594 65.2893 65.3456 65.6092 65.8690 66.0212 66.2354 66.3610 66.7452 66.9580 67.1520 67.5295 67.6597 67.8190 67.9778 68.2990 68.4924 68.6976 68.9732 69.4423 69.7919 70.0221 70.4936 71.0181 71.2788 71.5721 72.0499 72.1353 72.3454 72.6199 73.0971 73.3000 73.4056 73.6317 74.2020 74.4446 74.5993 74.9126 75.3218 75.4830 75.7073 76.0762 76.1584 76.4062 76.5994 76.7171 76.9376 77.1441 77.5473 77.8826 78.1427 78.2909 78.7438 78.7748 79.1018 79.1453 79.2314 79.3829 79.7286 79.8644 80.1003 80.3601 80.5473 80.6201 80.8234 81.1046 81.2363 81.2700 81.3753 81.4944 81.6459 81.8457 81.9231 82.0329 82.3501 82.5419 82.7576 82.8268 83.1530 83.2092 83.4418 83.6117 83.6868 83.8270 84.2281 84.3498 84.4233 84.7245 84.9810 85.0431 85.1023 85.2743 85.5378 85.8705 85.9450 86.0828 86.2972 86.3203 86.6890 86.7279 86.8857 87.2017 87.4252 87.5833 87.7947 87.8157 87.9178 88.1386 88.2202 88.4564 88.6479 88.7786 88.8573 89.0466 89.2003 89.4398 89.6428 89.6702 89.8860 90.0477 90.0875 90.4735 90.5582 90.7230 90.8933 90.9821 91.1755 91.3611 91.4365 91.6951 91.7882 91.9986 92.0475 92.3762 92.5255 92.7951 92.8487 93.2673 93.4943 93.5264 93.8063 93.8649 94.0667 94.2610 94.4136 94.6616 94.9046 94.9408 95.2979 95.4594 95.6793 95.9274 96.0958 96.3227 96.4263 96.5380 96.6918 96.8585 97.0686 97.3059 97.4356 97.7227 98.1574 98.4558 98.7083 98.8608 98.9803 99.0933 99.2347 99.4031 99.5078 99.7654 100.1927 100.2859 100.4896 100.6382 100.8586 101.0209 101.2333 101.4625 101.4999 101.7022 101.8152 102.1437 102.2413 102.4298 102.5541 102.6512 102.8698 103.2502 103.3339 103.6449 103.8631 104.0954 104.3027 104.7167 104.7820 105.0306 105.1850 105.4072 105.5650 105.7358 105.9418 106.2139 106.6550 106.9759 107.0657 107.1814 107.2301 107.4172 107.5397 107.6549 107.9188 108.0361 108.1867 108.3822 108.7642 108.9356 109.2077 109.3453 109.4404 109.5970 109.8658 109.9643 110.0713 110.3502 110.4690 110.5392 110.9054 111.1141 111.2323 111.4914 111.5831 111.8194 112.0017 112.2811 112.5262 112.5398 112.7658 113.1099 113.2145 113.2314 113.4052 113.5801 113.7766 114.0903 114.3305 114.3885 114.7023 114.9436 115.0445 115.2775 115.4889 115.6407 115.7654 116.4204 116.4562 116.7566 116.7920 116.9603 117.2336 117.3631 117.5592 117.6596 117.8696 118.1458 118.2711 118.7088 118.8499 119.1343 119.3437 119.4394 119.6861 119.7013 119.8702 120.2541 120.3555 120.7104 120.7971 121.2767 121.6948 121.7845 122.0335 122.2526 122.6745 122.9311 123.2799 123.5748 123.7260 123.9545 124.2344 124.3846 125.2613 125.5328 125.9657 126.2587 126.3509 126.8146 127.1531 127.6140 127.8585 128.0922 128.5600 128.6526 129.3738 129.6578 129.9224 130.3038 130.5588 130.6875 130.7557 131.3095 131.4177 131.6244 131.7635 131.8897 132.3586 132.5721 132.8604 133.1230 133.3073 133.7005 133.7160 134.1013 134.2216 134.4762 134.7232 135.0162 135.2541 135.3882 135.5872 135.7071 136.0407 136.4291 136.6030 136.7001 136.9036 137.1928 137.2571 137.6324 137.8301 137.8657 138.5591 138.5952 138.7500 139.1598 139.4665 139.8140 140.5569 140.8475 141.0397 141.6354 141.7840 142.1005 142.4862 142.8089 142.8377 143.0390 143.4757 143.8557 144.4573 144.5155 144.7956 145.0220 145.2680 146.0108 146.2277 146.4155 146.7876 146.9597 147.3674 147.6813 147.9613 148.2840 148.7649 148.8861 148.9851 149.2293 149.4601 149.5483 150.1384 150.6869 150.9775 151.7131 151.9567 152.0886 152.6005 152.8274 153.0210 153.1225 153.5522 153.8027 154.0838 154.2374 154.5671 154.7631 155.1062 155.4930 155.9569 156.1558 156.5097 156.7065 156.9975 157.4827 157.5982 157.8448 157.9945 158.4794 158.6229 159.0263 159.3934 159.5660 159.7415 160.0722 160.8328 161.1052 161.5261 163.0441 163.9720 165.6352 166.9187 167.0802 167.4044 168.5336 170.0461 170.7756 170.8956 172.3711 174.0073 175.4546 175.6294 177.0191 178.7200 183.2429 187.7765 189.0540 190.0809 193.4939 196.0007 196.7640 199.2609 201.3214 202.0551 205.1340 209.0317 221.4328 222.8428 223.0438 223.3256 224.8115 225.3055 227.2902 228.1270 229.2526 230.5475 294.7224 296.8250 297.3096 299.9343 312.4613 313.6702 614.3630 622.7514 627.9377 632.6588 634.1557 634.5136 635.6329 638.5918 639.9678 640.2526 643.3563 643.4744 645.9660 648.9622 651.8842 713.7200 718.6189 878.8049 883.2719 901.7367 1215.2445 1217.3279 -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 -0.066880 -0.065033 -0.337954 -0.340090 0.117480 -0.301827 -0.322897 0.536861 0.185265 0.002268 -0.222659 -0.135769 -0.080188 -0.089513 -0.089028 -0.143457 -0.259115 -0.107207 -0.121434 0.040033 0.093494 0.054634 0.093939 0.077204 0.078315 0.081010 0.076031 0.128748 0.103658 0.058700 0.073658 0.135381 0.087880 0.072957 0.078158 0.112401 0.126122 0.139200 0.129653 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 17.0669 17.0650 8.3380 8.3401 6.8825 7.3018 7.3229 5.4631 5.8147 5.9977 6.2227 6.1358 6.0802 6.0895 6.0890 6.1435 6.2591 6.1072 6.1214 5.9600 5.9065 5.9454 0.9061 0.9228 0.9217 0.9190 0.9240 0.8713 0.8963 0.9413 0.9263 0.8646 0.9121 0.9270 0.9218 0.8876 0.8739 0.8608 0.8703 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 -0.0669 -0.0650 -0.3380 -0.3401 0.1175 -0.3018 -0.3229 0.5369 0.1853 0.0023 -0.2227 -0.1358 -0.0802 -0.0895 -0.0890 -0.1435 -0.2591 -0.1072 -0.1214 0.0400 0.0935 0.0546 0.0939 0.0772 0.0783 0.0810 0.0760 0.1287 0.1037 0.0587 0.0737 0.1354 0.0879 0.0730 0.0782 0.1124 0.1261 0.1392 0.1297 1.2492 1.2402 2.0441 2.0165 3.3181 2.8681 3.0655 3.8610 3.8969 4.0296 3.9368 3.9200 3.5289 3.8771 3.9686 3.9077 3.9506 4.0542 4.0315 4.0778 3.9460 4.0534 0.9933 0.9914 0.9946 1.0003 1.0152 1.0130 1.0244 1.0098 1.0245 1.0363 1.0059 1.0031 1.0032 1.0263 1.0111 1.0060 1.0021 1.2492 1.2402 2.0441 2.0165 3.3181 2.8681 3.0655 3.8610 3.8969 4.0296 3.9368 3.9200 3.5289 3.8771 3.9686 3.9077 3.9506 4.0542 4.0315 4.0778 3.9460 4.0534 0.9933 0.9914 0.9946 1.0003 1.0152 1.0130 1.0244 1.0098 1.0245 1.0363 1.0059 1.0031 1.0032 1.0263 1.0111 1.0060 1.0021 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0879 1.0215 1.0206 0.9780 0.9736 0.9942 1.0505 0.8819 1.2993 0.1096 1.6191 1.6264 1.3663 0.8869 0.8505 0.9646 0.9304 0.9689 0.9738 1.0014 0.9503 1.0014 0.9833 1.0193 0.9732 1.2754 1.3323 0.9440 0.9998 0.9930 1.4337 1.4601 0.9740 0.9992 0.9934 0.9955 1.4030 0.9604 1.4001 0.9693 0.9653 0.9767 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 -0.024137254 -1817.039756163720 -25.59101 23.94167 -1.64934 10.12449 -9.89423 0.23025 -10.23434 9.97508 -0.25926 1.68540 4.28394