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 Cl Cl O O N N N 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 1 1 2 2 3 3 3 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 5 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/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 1198 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 883 ENuc 2084.6106055694 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 6.099e-06 Time for diagonalization 0.414 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.452 sec Total time needed 0.870 sec 17 17 8 8 7 7 7 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 1 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/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 8 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1777.69963210 2084.61060557 -3862.31023767 -6582.85993949 2720.54970182 -3550.50982488 1772.81019278 2.00275802 85.000035967119 85.000035967119 170.000071934237 -124.639653177534 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4197 -2765.4110 -524.2465 -524.2183 -394.8789 -393.0065 -392.0888 -283.3721 -281.8936 -281.7919 -281.6243 -281.5099 -281.3600 -281.1991 -280.7137 -280.5430 -280.3881 -280.2996 -280.2580 -279.8868 -279.4231 -260.7193 -260.7136 -199.5564 -199.5536 -199.3231 -199.3185 -199.3143 -199.3041 -33.9425 -32.9365 -31.1156 -28.3157 -28.0224 -27.2542 -26.4082 -25.9748 -25.5258 -24.3539 -23.7439 -23.2809 -22.9407 -21.1773 -20.8274 -20.1619 -20.0091 -19.6851 -19.3848 -18.9869 -18.0475 -17.7476 -17.1510 -16.5840 -16.3345 -16.2467 -15.8205 -15.7388 -15.2314 -15.1533 -15.0815 -14.7402 -14.5173 -14.4291 -14.2208 -14.0084 -13.8431 -13.4604 -13.3739 -13.0019 -12.8734 -12.6476 -12.4615 -12.2157 -12.0128 -11.6101 -11.4796 -11.3958 -11.1953 -10.7702 -10.5283 -10.2295 -10.1519 -9.6573 -9.5621 -9.1523 0.9996 1.0914 2.2117 2.5211 2.8804 3.3318 3.4779 3.6559 3.6728 3.7898 4.2050 4.3895 4.4693 4.5819 4.6377 4.7335 4.9476 5.0527 5.1704 5.1948 5.3798 5.5780 5.6764 5.8387 5.9152 6.0360 6.2314 6.4802 6.6633 6.6995 6.7795 6.9616 7.2368 7.5517 7.6469 7.7646 7.8556 8.2116 8.2814 8.4348 8.5245 8.7014 8.7873 8.9003 9.1133 9.2584 9.3734 9.4435 9.5094 9.6907 10.0642 10.1030 10.3209 10.4633 10.5323 10.7114 10.7570 10.9465 11.0167 11.1676 11.2468 11.3438 11.5753 11.6714 11.7005 11.7697 11.9756 12.1043 12.1930 12.2636 12.3694 12.5521 12.6066 12.7503 12.9675 13.0507 13.0986 13.2502 13.4170 13.6377 13.7272 13.7472 13.8313 13.9497 13.9904 14.1301 14.2614 14.3450 14.3499 14.5134 14.5977 14.7127 14.8396 14.9360 14.9840 15.0876 15.2575 15.4507 15.6614 15.9720 16.0859 16.1037 16.3303 16.3476 16.3952 16.6228 16.8485 16.9373 17.2017 17.3910 17.4031 17.5774 17.8077 17.9772 18.2240 18.2357 18.5204 18.6701 18.8820 19.0474 19.1324 19.2781 19.6704 19.8859 20.0546 20.1928 20.3277 20.4195 20.6396 20.7546 20.9017 21.2100 21.2621 21.3703 21.6883 21.9400 22.0601 22.0970 22.3662 22.6670 22.7061 23.0406 23.2194 23.3025 23.4425 23.6446 23.6896 24.0096 24.1876 24.3049 24.5299 24.6483 24.7342 24.9309 25.2064 25.2714 25.6699 25.7773 26.1935 26.4952 26.6952 26.8688 27.0903 27.3145 27.4389 27.6782 27.7596 28.0795 28.3116 28.4944 28.6776 28.7847 28.8539 29.1819 29.2474 29.4159 29.6420 29.7949 29.9421 30.1044 30.2539 30.4100 30.4930 30.6471 30.7525 30.9301 31.2854 31.7053 31.7998 31.9322 32.1110 32.2378 32.5174 32.7116 32.8468 33.0470 33.2059 33.3074 33.5472 33.5886 34.0944 34.1920 34.4379 34.5046 34.7502 34.9697 35.3183 35.5214 35.5738 35.8984 36.1236 36.2495 36.6593 36.7926 36.8423 37.1552 37.4217 37.4824 37.5262 37.6965 38.0187 38.0545 38.3825 38.5005 38.6451 38.8887 39.1902 39.3579 39.5111 39.8460 39.9304 40.1440 40.2478 40.4345 40.8125 41.0389 41.0802 41.3808 41.4784 41.7216 41.8345 42.1228 42.2874 42.3547 42.5795 42.7002 42.7567 42.8093 43.1063 43.2441 43.4595 43.6455 43.7637 43.8484 44.1758 44.4298 44.5881 44.7220 44.7833 44.9711 45.4330 45.4947 45.7263 45.9316 46.0452 46.0852 46.1849 46.4611 46.5846 46.7874 47.0903 47.2138 47.5929 47.7637 48.0374 48.3661 48.6912 48.8071 48.9327 49.2186 49.2516 49.4803 49.7884 49.9118 50.0867 50.2955 50.5367 51.2881 51.3920 51.6415 51.8084 52.0744 52.3623 52.4762 52.5772 52.7405 52.9391 53.1825 53.4132 53.5947 53.7464 54.1393 54.6574 54.8307 55.0246 55.2630 55.3656 55.6532 55.8981 56.2360 56.5815 56.7878 57.0960 57.2831 57.3835 57.6333 58.3179 58.4115 58.5584 58.6164 58.6902 58.9873 59.3776 59.4486 59.5599 59.6458 59.8773 59.9807 60.1978 60.3862 60.4602 61.0503 61.1476 61.3078 61.5279 61.6919 61.9595 62.4355 62.5905 62.9203 63.0816 63.6749 63.9086 64.0970 64.4256 64.5484 64.8997 65.1818 65.3410 65.5044 65.7155 65.9042 65.9558 66.0569 66.3912 66.7247 66.9750 67.0343 67.2958 67.5418 67.9580 68.3101 68.4623 68.6656 68.9709 69.3222 69.4159 69.9216 70.5358 70.6989 70.8393 71.3569 71.8262 72.3372 72.3920 72.5941 73.4799 73.8673 73.9269 74.0946 74.4645 74.5031 74.7634 74.9968 75.4170 75.7977 76.1709 76.2669 76.5345 76.6945 77.1243 77.1896 77.5591 77.6913 78.0278 78.0822 78.4873 78.6278 78.6890 78.8923 79.1874 79.4052 79.5740 80.0361 80.1816 80.5315 80.6087 80.7751 80.8021 80.9446 81.1726 81.3164 81.4739 81.6991 81.9199 82.2730 82.2777 82.4905 82.7492 83.1416 83.1714 83.2534 83.5459 83.5655 83.6918 83.9317 83.9933 84.3436 84.4553 84.5587 84.6924 84.9684 85.0806 85.2884 85.5416 85.6225 85.8549 86.1745 86.4536 86.6439 86.7315 86.8765 87.1908 87.3133 87.5198 87.7212 87.8119 88.1430 88.2234 88.3708 88.4920 88.7939 88.9559 89.1498 89.2368 89.4785 89.6104 89.7092 89.7849 90.0680 90.3113 90.4202 90.7202 90.9329 91.0948 91.1567 91.3903 91.4144 91.7034 92.2375 92.2600 92.3731 92.6079 92.7525 92.9624 93.0977 93.2335 93.6811 93.8026 94.0965 94.2107 94.2973 94.6311 94.7638 95.0441 95.2315 95.4702 95.5146 95.8690 95.9507 96.2781 96.5029 96.5782 96.8706 97.0056 97.2972 97.5131 97.6842 97.9178 98.2697 98.4379 98.6986 98.7636 98.9256 98.9630 99.3783 99.4735 99.8567 99.9554 100.3793 100.4735 100.6615 100.8036 101.0879 101.1628 101.2782 101.3700 101.5551 101.9378 102.0303 102.3414 102.4457 102.6604 103.1162 103.1216 103.2638 103.5969 103.8886 104.1558 104.1835 104.4491 104.7726 104.9996 105.2139 105.4676 105.5812 105.8080 105.9922 106.3248 106.5601 106.9039 107.1103 107.2005 107.3903 107.7687 107.9817 108.0287 108.1689 108.5413 108.8219 109.0177 109.1400 109.3103 109.4041 109.5358 109.7720 109.9490 109.9823 110.3654 110.5317 110.8854 110.9750 111.1207 111.3186 111.7826 111.9988 112.2402 112.3527 112.5638 112.8045 112.9371 113.2274 113.4335 113.4857 113.9135 114.0424 114.1292 114.4307 114.6088 114.7263 115.1416 115.2218 115.4192 115.9982 116.1514 116.3222 116.5180 116.7407 117.0154 117.0864 117.3591 117.4700 117.5920 117.6616 118.0532 118.2208 118.4285 118.6716 119.1941 119.4146 119.6387 119.7227 120.1333 120.6021 120.6873 120.7941 121.2756 121.4106 121.7909 121.9193 122.1735 122.4490 122.7483 123.0090 123.3520 123.6224 123.7614 124.5374 125.4847 125.7457 125.8968 126.1373 126.7502 126.8479 127.5152 127.5521 127.9732 128.3821 128.8525 129.0793 129.1346 129.7018 130.1808 130.5040 130.5588 130.9862 131.3787 131.6674 131.7992 132.0113 132.1942 132.3876 132.7583 132.8843 133.4663 133.5974 133.7370 133.9504 134.2178 134.5453 134.6238 135.0799 135.2968 135.4585 135.5465 135.8749 136.2156 136.3334 136.5646 136.7970 137.0869 137.3690 137.6763 137.7726 138.4100 138.4967 138.6863 139.4454 139.5168 139.6419 140.1106 140.5082 141.1530 141.5249 141.8570 142.1376 142.4086 142.9075 143.1392 143.2756 143.5462 144.0179 144.4767 144.7308 145.3121 145.6876 146.2170 146.4274 146.8928 147.0277 147.5702 147.7674 147.8009 148.0156 148.4348 148.7664 148.8658 149.0993 149.1660 149.5853 150.1108 150.6661 151.0551 151.7326 151.9461 152.1626 152.6204 152.9209 153.5333 153.7634 153.9083 154.0786 154.3178 154.6868 155.3411 155.5799 155.9559 156.3963 156.5319 156.9233 157.1757 157.3663 157.5763 157.9737 158.1969 158.5674 158.9097 159.3003 159.6327 159.8901 160.2414 160.6230 161.9738 163.2426 163.6067 165.0016 166.4147 167.2594 167.6828 168.3584 170.1676 170.4925 171.1432 172.2799 173.9213 175.3449 175.5945 177.2086 178.6275 183.4646 187.8960 188.9602 189.9839 193.1601 195.7717 196.7915 198.9959 200.9784 202.8127 205.2654 208.5053 221.5040 222.9086 223.0624 223.3806 224.7625 225.2483 227.3774 228.3573 229.3377 230.6622 294.7857 296.8454 297.3786 300.0500 312.5134 313.7513 613.7788 622.7904 628.1523 632.6795 634.1020 634.4967 635.7483 638.5146 640.6251 643.1180 643.3841 646.4097 649.1259 651.8977 713.5914 718.5837 878.8860 883.7297 901.7290 1216.1326 1216.4483 -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 Cl Cl O O N N N 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 -0.066101 -0.068726 -0.333398 -0.371996 0.113882 -0.302708 -0.328317 0.547593 0.181030 -0.014742 -0.121892 -0.141121 -0.185202 -0.251381 0.004660 -0.125753 -0.128879 -0.154622 0.038340 0.107049 0.060289 0.091642 0.077659 0.081179 0.133354 0.108519 0.070293 0.084717 0.087935 0.093468 0.072952 0.133841 0.109868 0.125014 0.140645 0.130913 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 Cl Cl O O N N N 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 17.0661 17.0687 8.3334 8.3720 6.8861 7.3027 7.3283 5.4524 5.8190 6.0147 6.1219 6.1411 6.1852 6.2514 5.9953 6.1258 6.1289 6.1546 5.9617 5.8930 5.9397 0.9084 0.9223 0.9188 0.8666 0.8915 0.9297 0.9153 0.9121 0.9065 0.9270 0.8662 0.8901 0.8750 0.8594 0.8691 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 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 -0.0661 -0.0687 -0.3334 -0.3720 0.1139 -0.3027 -0.3283 0.5476 0.1810 -0.0147 -0.1219 -0.1411 -0.1852 -0.2514 0.0047 -0.1258 -0.1289 -0.1546 0.0383 0.1070 0.0603 0.0916 0.0777 0.0812 0.1334 0.1085 0.0703 0.0847 0.0879 0.0935 0.0730 0.1338 0.1099 0.1250 0.1406 0.1309 1.2549 1.2369 2.0471 1.9820 3.3150 2.8573 3.0660 3.8734 3.8906 4.0156 3.8804 3.5803 3.9272 3.9458 3.9819 3.8792 4.0952 4.0760 4.0863 3.9270 4.0460 0.9909 0.9903 0.9940 1.0298 1.0185 1.0118 0.9977 1.0068 1.0220 1.0052 1.0302 1.0280 1.0122 1.0140 1.0021 1.2549 1.2369 2.0471 1.9820 3.3150 2.8573 3.0660 3.8734 3.8906 4.0156 3.8804 3.5803 3.9272 3.9458 3.9819 3.8792 4.0952 4.0760 4.0863 3.9270 4.0460 0.9909 0.9903 0.9940 1.0298 1.0185 1.0118 0.9977 1.0068 1.0220 1.0052 1.0302 1.0280 1.0122 1.0140 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 1.0800 1.0158 1.0387 0.9726 0.9021 0.9898 1.0394 0.8710 1.3088 0.1100 1.6229 1.6279 1.3656 0.8956 0.8545 0.9555 0.9230 0.9716 0.9817 0.9967 0.9965 0.9964 1.2979 1.2900 0.9590 0.9873 0.9963 0.9979 0.9812 0.9927 1.4482 1.4738 0.9773 1.4000 0.9564 1.4066 0.9702 0.9638 0.9767 0 14 1 19 2 7 2 8 3 7 3 9 4 5 4 10 4 18 5 18 5 20 6 18 6 20 7 10 7 11 8 9 8 12 8 21 9 22 9 23 10 24 10 25 11 14 11 15 12 13 12 26 12 27 13 28 13 29 13 30 14 16 15 17 15 31 16 19 16 32 17 19 17 33 18 34 20 35 -0.022412691 -1777.722044791137 -23.77240 22.05113 -1.72127 -1.85648 2.33884 0.48236 10.51437 -9.79803 0.71634 1.92577 4.89492