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 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 1 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 5 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 1309 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 194 Dim 970 ENuc 2531.4440520189 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 6.938e-06 Time for diagonalization 0.364 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.243 sec Total time needed 0.611 sec 17 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 1 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 8 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -2276.63547208 2531.44405202 -4808.07952410 -8161.46830525 3353.38878115 -4547.50897778 2270.87350570 2.00253733 97.000240153901 97.000240153901 194.000480307802 -149.630716017799 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.7568 -2765.7243 -2765.5898 -524.6912 -523.1092 -394.4756 -393.9718 -392.1611 -283.8918 -282.2375 -282.0871 -282.0707 -281.9984 -281.7312 -281.3577 -281.2793 -280.9789 -280.7378 -280.6786 -280.6155 -280.2465 -279.9512 -279.6460 -261.0526 -261.0209 -260.8871 -199.8933 -199.8627 -199.7261 -199.6578 -199.6433 -199.6232 -199.6133 -199.4903 -199.4813 -33.0569 -32.9071 -31.2038 -29.6315 -28.6106 -27.6063 -27.5302 -27.4060 -25.6846 -25.1599 -24.5757 -23.9065 -23.7169 -23.3695 -22.6531 -21.5757 -20.6270 -20.2523 -19.8099 -19.6638 -19.4974 -18.7393 -18.1434 -18.0284 -17.4408 -16.8340 -16.5376 -16.2917 -16.0657 -15.8027 -15.7028 -15.5646 -15.3079 -15.1078 -15.0695 -14.8099 -14.6691 -14.3158 -14.1201 -14.0420 -13.9586 -13.8879 -13.6105 -13.3794 -13.2501 -13.0350 -12.8401 -12.7768 -12.4452 -12.0298 -11.7522 -11.7005 -11.3640 -11.2866 -11.1192 -11.0058 -10.4866 -10.2797 -9.8028 -9.5110 -9.1168 -9.0836 0.7315 0.9545 1.3988 1.9050 2.7741 2.9170 3.1644 3.2672 3.4419 3.4950 3.5917 3.6934 3.8857 4.1669 4.2762 4.5633 4.7534 4.7749 4.9078 5.0373 5.1953 5.2357 5.3716 5.4261 5.6687 5.8024 6.0333 6.1164 6.2882 6.3225 6.4608 6.7351 6.7597 6.9902 7.2220 7.2649 7.3632 7.5416 7.8460 7.9096 8.0437 8.0480 8.2263 8.3207 8.4897 8.5197 8.6714 8.6786 8.8789 9.0735 9.1590 9.2408 9.3604 9.5157 9.6647 9.8268 9.8549 9.9047 10.1656 10.2500 10.3971 10.4386 10.6328 10.7268 10.8769 10.9256 11.2543 11.2788 11.4789 11.5425 11.6313 11.7173 11.8152 11.8485 11.9383 12.0775 12.2070 12.3057 12.3903 12.5466 12.6370 12.8097 12.9163 13.1233 13.1674 13.2569 13.2736 13.4404 13.5205 13.6036 13.7136 13.8568 13.9038 13.9926 14.1179 14.2085 14.2894 14.4407 14.4873 14.5537 14.8587 14.8732 14.9240 15.0636 15.1331 15.2226 15.4146 15.4683 15.6524 15.6900 16.0003 16.1722 16.3149 16.5096 16.7409 16.8184 16.8766 17.1490 17.2250 17.3997 17.4367 17.5646 17.7318 17.7839 17.9403 18.0781 18.2291 18.2827 18.5385 18.6155 18.8348 19.0909 19.2049 19.3264 19.4225 19.6266 19.8111 19.9558 20.0007 20.1584 20.3902 20.4706 20.5747 20.8063 21.1722 21.3667 21.4430 21.5392 21.6899 21.7974 21.9313 22.1529 22.2959 22.4550 22.5289 22.5815 22.8826 23.0687 23.1969 23.4062 23.6140 23.6741 23.6981 23.9416 24.0250 24.3491 24.4256 24.4863 24.7952 24.8594 25.0365 25.2724 25.4669 25.6383 25.9685 26.1217 26.2810 26.3414 26.5815 26.7106 27.0026 27.2673 27.4839 27.6531 27.8448 27.9090 28.1005 28.2502 28.4472 28.6205 28.8192 28.8643 29.1024 29.2152 29.3517 29.4809 29.7257 30.0020 30.2459 30.4554 30.5385 30.6238 30.8232 31.0602 31.1368 31.3351 31.5694 31.6535 31.7301 31.8759 31.9618 32.2134 32.2926 32.5204 32.6954 32.9554 33.0894 33.2580 33.4830 33.5723 33.7753 33.8759 34.0173 34.0376 34.2892 34.5947 34.6601 34.9401 35.1709 35.3001 35.3578 35.7677 36.0773 36.1378 36.1960 36.5001 36.9751 37.0514 37.2428 37.4500 37.5693 37.7443 37.8087 37.8996 38.0776 38.2036 38.3259 38.4325 38.5569 38.8503 39.0612 39.1933 39.4303 39.5412 39.7892 40.0802 40.2992 40.3561 40.5574 40.7747 40.8420 41.0096 41.1782 41.4802 41.7253 41.8782 42.0613 42.2578 42.4494 42.6723 42.7903 42.9279 43.1476 43.2745 43.4705 43.6019 43.9235 44.0704 44.4104 44.5633 44.6439 44.7311 44.7962 45.0236 45.1697 45.2605 45.4000 45.6212 45.7745 45.8128 45.9018 46.2180 46.2507 46.4776 46.6015 46.7710 46.9278 47.1217 47.3449 47.6381 47.7456 48.0078 48.1432 48.3653 48.6911 48.9575 49.2777 49.2985 49.6578 49.8083 50.3247 50.6529 50.8405 50.9720 51.1574 51.2056 51.3759 51.5567 51.7329 51.9442 52.1334 52.2944 52.4720 52.6309 52.7520 52.9871 53.1150 53.2435 53.3832 53.6363 53.6802 53.9478 54.2277 54.3231 54.5722 54.6709 54.7492 54.9981 55.2884 55.7531 55.7899 55.9827 56.2953 56.6644 56.8179 57.0798 57.2371 57.4681 57.5864 57.6148 57.8592 57.9046 58.1422 58.2769 58.4375 58.6622 58.7618 59.3396 59.4035 59.5457 59.7387 59.8365 59.8562 59.9654 60.0208 60.2620 60.6859 60.9219 60.9915 61.1314 61.2703 61.5790 62.0582 62.3582 62.5447 62.7451 62.9104 63.1850 63.1928 63.6273 63.7332 63.7978 63.9729 64.0835 64.3263 64.5183 64.8153 64.9202 65.4103 65.6303 65.7660 65.8578 66.1131 66.2676 66.3492 66.5666 66.6320 67.0070 67.1328 67.2107 67.4497 67.7904 68.0302 68.2081 68.2819 68.6530 68.8655 69.3183 69.9060 70.3732 70.6545 70.9137 71.3002 71.4125 71.5254 71.8506 72.0643 72.5988 73.0306 73.0798 73.3818 73.5750 73.6671 74.0348 74.3828 74.6798 74.9245 75.0920 75.2979 75.6758 76.0106 76.2662 76.4150 76.4715 76.6436 76.7938 77.2277 77.5607 77.6661 77.9079 78.3803 78.5100 78.7498 79.0270 79.1473 79.3411 79.5245 79.7249 79.8332 79.9388 80.1676 80.2920 80.4080 80.7829 80.8288 81.1417 81.1730 81.4310 81.4612 81.5427 81.7168 81.9606 82.1994 82.3410 82.4414 82.5895 82.7877 82.9121 83.2029 83.4756 83.7621 83.7842 83.8057 84.1021 84.2099 84.4839 84.5550 84.8329 84.9465 85.3351 85.4467 85.4680 85.7398 85.7866 86.0655 86.1500 86.2658 86.4256 86.4831 86.8967 87.0279 87.3256 87.3900 87.6169 87.6728 88.0553 88.2786 88.4258 88.4553 88.6223 88.7382 88.8144 88.9158 88.9817 89.0646 89.3307 89.5408 89.6373 89.8623 89.9457 90.0468 90.1540 90.3630 90.3879 90.5888 90.7085 90.9264 91.0110 91.2159 91.6361 91.7318 91.9084 91.9493 92.3430 92.5520 92.7236 92.8804 92.9384 93.1181 93.2571 93.2883 93.6014 93.9469 94.1481 94.2803 94.4233 94.5740 94.6147 94.8185 95.3059 95.4292 95.7806 95.8586 96.0423 96.4149 96.5674 96.6762 96.8579 97.0594 97.1229 97.2493 97.4694 97.6175 97.7158 97.7681 98.0456 98.1831 98.2994 98.5211 98.6634 99.1206 99.3260 99.5895 99.9291 100.1715 100.3170 100.4934 100.6903 100.7748 101.0473 101.1964 101.3548 101.5460 101.6880 101.8734 102.0229 102.1682 102.5124 102.6348 102.8915 103.0183 103.2102 103.3475 103.5186 104.0669 104.2954 104.6500 104.8299 105.0703 105.3026 105.5006 105.8490 105.8847 106.1585 106.2396 106.3970 106.5960 106.8125 107.0603 107.1744 107.5062 107.7445 107.9168 108.1988 108.4145 108.4958 108.7766 108.9824 109.0909 109.3582 109.7268 109.7768 109.9257 110.2092 110.3993 110.5813 110.6777 111.1121 111.2978 111.5677 111.6906 111.9073 112.0989 112.1542 112.3850 112.8115 112.8277 113.1055 113.2848 113.5896 113.6771 114.0710 114.1870 114.3181 114.4458 114.5748 114.7001 114.8934 115.0515 115.1356 115.3038 115.3410 115.7864 115.8941 115.9537 116.0217 116.4613 116.8419 117.0206 117.3635 117.6479 117.8653 118.1183 118.3853 118.5887 118.8406 119.2143 119.3137 119.6803 119.7414 120.1281 120.2357 120.6283 120.9158 121.0432 121.2085 121.2781 121.4295 121.7019 122.1865 122.3797 122.4092 122.6844 123.1539 123.2359 123.6281 123.9401 124.1328 124.1962 124.8421 125.5853 125.9716 126.1380 126.3761 126.6877 127.2167 127.3376 127.5832 127.9152 127.9777 128.4974 128.7889 129.0220 129.7853 130.2622 130.5222 130.6439 131.2039 131.3774 131.7019 131.7655 132.3227 132.6379 133.0443 133.2122 133.5569 133.7547 134.0724 134.2421 134.3915 134.5701 135.1185 135.2104 135.2859 135.6599 135.9639 136.2654 136.4226 136.7855 137.0548 137.6782 137.8652 138.1953 138.5473 138.8473 138.9581 139.3023 139.7260 139.9335 140.3911 140.4761 141.0032 141.3340 141.5811 141.9146 142.5170 143.0470 143.4632 143.6181 143.9224 144.0439 144.4787 144.5509 144.8709 145.0747 145.4610 145.7528 146.1100 146.2364 146.5450 146.8910 147.1743 147.3818 147.6645 147.8322 148.3185 148.4392 148.6275 148.8049 149.7914 149.8884 150.1853 150.4970 150.7884 150.8882 151.2529 151.5591 151.6759 151.8983 152.2959 152.4299 152.6836 152.9698 152.9982 153.1256 153.4353 153.8353 154.2164 154.4407 154.6735 155.1991 155.4111 155.7627 156.1533 156.1998 156.6666 156.9837 157.3592 157.6122 158.1912 158.4935 158.6507 159.5859 159.7232 159.8899 160.4239 160.9692 162.2554 163.0523 163.4231 164.2654 164.9275 166.0858 167.1743 167.9129 170.0080 170.9373 172.1263 172.5873 173.0817 176.4766 177.5045 177.7267 178.2999 179.3243 183.1193 184.2587 188.1987 188.9441 189.2093 192.6896 196.4004 196.6359 198.6777 201.0632 203.5761 221.5184 222.5955 222.7143 222.9265 223.4311 223.9997 224.0906 224.4149 224.7327 227.2948 227.4995 227.9384 229.0864 229.3477 230.7839 295.2284 295.3282 296.4349 297.3187 297.9547 298.4688 312.0586 313.1638 313.3512 612.1572 622.7800 623.5720 630.9905 631.9974 634.9053 637.6282 639.5646 641.0585 641.5625 645.4276 645.7938 646.2399 646.7783 647.4418 714.6229 715.6066 717.0245 884.9530 901.4210 904.5698 1199.9860 1211.1584 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 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 -0.059647 -0.059982 -0.061212 -0.314603 -0.358565 -0.156499 -0.012258 -0.301381 -0.075789 -0.111313 -0.091997 0.001836 0.313976 -0.262943 0.244364 -0.169510 0.034652 -0.041840 0.016566 -0.065222 -0.081446 -0.073254 0.025565 0.099111 0.092226 0.094860 0.115930 0.088322 0.056547 0.089485 0.102490 0.090280 0.088111 0.073019 0.162634 0.142779 0.129763 0.117235 0.117711 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 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 17.0596 17.0600 17.0612 8.3146 8.3586 7.1565 7.0123 7.3014 6.0758 6.1113 6.0920 5.9982 5.6860 6.2629 5.7556 6.1695 5.9653 6.0418 5.9834 6.0652 6.0814 6.0733 5.9744 0.9009 0.9078 0.9051 0.8841 0.9117 0.9435 0.9105 0.8975 0.9097 0.9119 0.9270 0.8374 0.8572 0.8702 0.8828 0.8823 17.0000 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 -0.0596 -0.0600 -0.0612 -0.3146 -0.3586 -0.1565 -0.0123 -0.3014 -0.0758 -0.1113 -0.0920 0.0018 0.3140 -0.2629 0.2444 -0.1695 0.0347 -0.0418 0.0166 -0.0652 -0.0814 -0.0733 0.0256 0.0991 0.0922 0.0949 0.1159 0.0883 0.0565 0.0895 0.1025 0.0903 0.0881 0.0730 0.1626 0.1428 0.1298 0.1172 0.1177 1.2553 1.2477 1.2392 2.0848 2.1443 3.1261 3.2350 3.0764 3.8818 3.8181 3.8259 3.8483 4.2926 3.9671 3.8230 3.8826 4.0323 3.9508 3.8944 4.0066 4.0100 3.9739 3.9253 1.0160 1.0025 1.0129 1.0088 1.0165 1.0150 1.0192 1.0158 1.0045 1.0028 1.0026 0.9956 1.0129 1.0090 1.0224 1.0263 1.2553 1.2477 1.2392 2.0848 2.1443 3.1261 3.2350 3.0764 3.8818 3.8181 3.8259 3.8483 4.2926 3.9671 3.8230 3.8826 4.0323 3.9508 3.8944 4.0066 4.0100 3.9739 3.9253 1.0160 1.0025 1.0129 1.0088 1.0165 1.0150 1.0192 1.0158 1.0045 1.0028 1.0026 0.9956 1.0129 1.0090 1.0224 1.0263 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0793 1.0498 1.0270 0.9285 1.0884 2.0025 0.9089 0.8990 1.2540 0.9727 1.0918 1.1767 1.7116 1.2768 0.9134 0.9893 1.0072 0.8559 1.0001 0.9878 0.9434 0.9966 1.0032 1.0377 0.9843 0.9957 0.9997 0.9908 1.3098 1.3109 1.6579 0.9693 0.9789 1.3979 1.3753 0.9878 1.3862 0.9607 1.3620 0.9699 0 17 1 18 2 22 3 11 3 14 4 12 5 8 5 9 5 12 6 12 6 15 6 16 7 16 7 19 8 10 8 23 8 24 9 11 9 25 9 26 10 13 10 27 10 28 11 29 11 30 13 31 13 32 13 33 14 17 14 18 15 19 15 34 16 35 17 20 18 21 19 36 20 22 20 37 21 22 21 38 -0.027138558 -2276.662610635854 -41.85823 41.22693 -0.63130 -13.67793 12.34985 -1.32809 4.66958 -5.44902 -0.77944 1.66430 4.23030