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 Cl Cl O 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 1 1 2 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 5 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/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 1089 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 807 ENuc 1642.6369491674 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 7.261e-06 Time for diagonalization 0.367 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.189 sec Total time needed 0.559 sec 17 17 8 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 1 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/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 8 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1647.08226026 1642.63694917 -3289.71920943 -5521.17825794 2231.45904851 -3289.70610617 1642.62384591 2.00271420 77.000046406900 77.000046406900 154.000092813800 -113.421603432221 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.8584 -2765.6199 -524.0764 -394.0223 -391.6400 -282.1416 -282.0165 -281.9188 -281.3716 -281.2708 -280.7949 -280.7854 -280.6792 -280.5139 -280.4975 -280.1791 -280.0707 -279.8867 -279.7411 -261.1581 -260.9192 -199.9929 -199.7632 -199.7573 -199.7545 -199.5220 -199.5140 -32.3041 -31.0913 -28.5635 -27.5915 -27.4283 -26.2560 -25.3204 -24.6306 -24.0146 -23.5671 -23.0420 -22.0791 -21.0024 -20.3062 -19.4658 -19.2223 -18.7215 -18.5372 -17.8942 -17.4902 -17.1222 -16.5216 -16.2173 -16.0478 -15.7769 -15.1672 -15.0486 -14.9531 -14.8862 -14.6215 -14.2745 -14.0256 -13.7983 -13.5914 -13.4783 -13.3030 -13.1081 -12.9091 -12.8098 -11.9982 -11.8148 -11.7157 -11.4942 -10.5332 -10.2431 -9.9033 -9.8360 -9.8048 -9.3258 -8.5990 0.8032 0.8443 1.8443 2.2181 2.6221 3.0817 3.4280 3.5843 3.6975 3.7596 3.8742 4.2180 4.2930 4.4129 4.5080 4.6183 4.9159 4.9800 5.1881 5.2696 5.3668 5.4979 5.6308 5.7722 5.9220 5.9932 6.6931 6.7119 6.8045 6.9630 7.1146 7.3571 7.5854 7.7881 7.9709 8.1873 8.2127 8.2968 8.4439 8.5756 8.5860 8.7468 8.8642 8.9915 9.1664 9.3327 9.4178 9.7004 9.8245 10.0760 10.1840 10.2137 10.3804 10.3975 10.7268 10.8560 10.9120 10.9745 11.1493 11.2019 11.4229 11.5094 11.6987 11.8805 12.0268 12.0559 12.1283 12.2630 12.3786 12.4248 12.5440 12.8810 12.9633 13.0919 13.3096 13.3561 13.5138 13.6752 13.8037 13.9414 14.0083 14.0541 14.1811 14.2951 14.3977 14.5820 14.6583 14.7821 14.9323 15.0104 15.1597 15.3644 15.5373 15.8594 15.8960 16.0973 16.1609 16.2960 16.5778 16.6406 16.8328 16.9111 17.0741 17.1288 17.3075 17.6283 17.7188 17.8589 17.9477 18.0887 18.1563 18.5172 18.6895 18.7164 19.0829 19.1913 19.2832 19.6492 19.7467 20.0110 20.2351 20.3365 20.3769 20.7654 20.9968 21.2325 21.3396 21.5782 21.5984 21.8279 21.9871 22.1179 22.3300 22.5158 22.7780 22.8362 23.0356 23.1411 23.3647 23.5539 23.8605 23.9103 24.0059 24.5750 24.7413 24.9475 25.0739 25.4971 25.6409 25.8801 26.1261 26.4275 26.5944 26.7405 26.9414 27.1867 27.4571 27.6786 27.9604 28.1617 28.3905 28.6228 28.6864 28.8317 29.0354 29.1492 29.2607 29.4783 29.8566 29.9690 30.1011 30.1218 30.5336 30.6569 30.7409 30.8985 31.1410 31.2667 31.4845 31.8838 32.3155 32.4950 32.6204 32.8676 32.8986 33.0056 33.2238 33.3945 33.6021 33.8804 34.0918 34.2173 34.7774 34.8739 35.0541 35.2528 35.5525 35.6581 35.8690 36.1326 36.3771 36.5331 36.5939 36.7900 37.1142 37.4183 37.4944 37.5683 37.8089 37.9762 38.1784 38.3041 38.4549 38.8844 39.0536 39.1654 39.3904 39.6407 39.9540 40.0060 40.1511 40.3619 40.7071 40.8255 41.0419 41.2380 41.7210 41.8503 42.2837 42.4024 42.6156 42.8640 43.0021 43.1370 43.1852 43.3731 43.4806 43.8570 43.8761 43.9524 44.0118 44.4410 44.6459 44.7398 44.8462 45.0441 45.2842 45.3860 45.8999 45.9522 46.1136 46.4110 46.6741 46.9429 47.1537 47.6403 47.6782 47.9911 48.1009 48.1886 48.2753 48.5207 48.6058 49.1827 49.2549 49.3578 49.7073 50.0258 50.1669 50.4401 50.8795 50.9854 51.0850 51.2378 51.4747 51.7077 51.7955 52.2788 52.4024 52.5457 52.7532 53.0826 53.4060 53.5857 54.0347 54.4443 54.7402 54.8258 55.0245 55.5083 55.7048 56.1159 56.2754 56.4473 57.0976 57.3006 57.4454 57.7849 57.8534 58.0455 58.2757 58.5466 59.0008 59.2369 59.2499 59.4278 59.6733 59.7557 60.1922 60.5396 60.8635 60.9184 61.1147 61.4110 61.5112 61.7689 62.2764 62.5692 62.7914 63.0287 63.3196 63.6685 64.1222 64.1889 64.4375 64.6414 64.7713 64.8225 65.2711 65.3754 65.7578 66.0102 66.0991 66.1777 66.6364 66.9367 67.4688 67.5047 67.6314 67.7696 68.7013 68.8504 69.0885 69.3566 69.7879 70.6818 71.2233 71.6385 72.0431 72.5122 72.7157 73.0207 73.5392 73.7523 73.9753 74.3668 74.8974 75.0958 75.3154 75.6194 75.7837 75.8900 76.1840 76.3263 76.4698 76.9982 77.0696 77.4112 77.7999 78.0529 78.4710 78.7210 78.7491 79.0808 79.1598 79.4129 79.6343 79.7089 79.8552 79.9448 80.0563 80.2768 80.7548 81.0134 81.2076 81.3316 81.5017 81.6207 81.8197 82.0287 82.0902 82.1802 82.4025 82.5595 82.6564 82.9240 83.0759 83.2573 83.6213 83.7527 83.9596 84.0274 84.1784 84.4451 84.5593 84.7612 84.9606 85.0933 85.3867 85.4292 85.8013 85.9205 86.1448 86.2645 86.4890 86.9598 87.0015 87.1851 87.3981 87.6401 88.0537 88.1049 88.5973 88.6495 88.7884 89.0434 89.1725 89.3074 89.4232 89.5842 89.7141 89.9899 90.1583 90.1883 90.3737 90.5953 90.8355 90.9146 91.2895 91.4018 91.5809 91.9278 91.9862 92.2455 92.7154 92.7915 92.8576 93.0333 93.1741 93.4858 93.7496 93.9300 94.1404 94.3472 94.6402 94.6922 94.8159 95.1676 95.4280 95.7772 95.9229 96.1340 96.3439 96.4593 96.8325 96.8934 96.9925 97.4341 97.4864 97.8195 98.1215 98.4556 98.5956 98.8655 99.1477 99.1866 99.2962 99.4549 100.0770 100.3587 100.4658 100.5746 101.0847 101.3707 101.4708 101.6807 101.9945 102.3037 102.5498 102.8703 103.0680 103.1094 103.4700 103.5879 103.6637 103.9799 104.2096 104.2621 104.5855 104.8490 105.1014 105.3567 105.6418 105.6975 105.8664 106.1428 106.2240 106.6112 106.8368 107.0517 107.3411 107.4530 107.5271 107.9186 108.1968 108.5199 108.7758 108.9246 109.1543 109.2515 109.4287 109.5331 109.7927 109.9829 110.2549 110.5918 110.6481 110.7931 111.1538 111.4140 111.6679 111.9137 112.2802 112.4928 112.5464 112.7435 113.0643 113.4241 113.5600 113.8488 114.1121 114.3655 114.7132 114.8486 115.1636 115.3695 115.5793 115.7453 115.9885 116.2893 116.3439 116.7065 116.8657 117.4515 117.7672 117.9900 118.1157 118.4124 118.5814 118.8848 119.2521 119.4649 119.8054 120.1708 120.4130 120.4845 121.0199 121.1953 121.3900 121.5850 121.8436 122.2457 122.6315 123.0439 123.3364 123.5889 123.8659 124.0509 124.4152 125.0385 125.3810 125.7634 126.2408 126.4032 126.9740 127.2179 127.6650 128.2919 128.6006 128.7708 128.9430 129.6772 129.9862 130.2126 130.6168 131.0350 131.3764 131.5504 131.6434 132.0130 132.4170 132.6021 133.0351 133.5397 133.8430 134.0956 134.4718 134.5300 134.8542 135.2944 135.4518 135.7780 136.0312 136.2911 136.4208 136.7427 137.5318 137.6739 138.5070 138.5880 138.9717 139.0683 139.2761 139.6299 140.4586 141.1342 141.3727 141.8507 142.2605 142.8438 143.0820 143.1498 143.5619 143.8556 144.3452 144.7598 144.8917 145.1179 145.9210 146.1673 146.8532 147.0075 147.3385 147.4158 147.6280 148.0159 148.6020 148.7357 149.3445 149.7936 150.6248 150.8564 151.0162 151.2330 151.6792 152.1735 152.7400 153.3095 153.5987 153.7655 153.9186 154.7326 154.9683 155.3079 155.7352 156.0000 156.4321 156.7435 157.4846 158.1907 158.3985 158.9829 159.4154 160.3407 161.3068 162.3205 163.2660 164.2651 165.0329 165.4249 167.5999 168.0594 169.4741 171.6352 173.3944 174.3429 175.7687 176.1613 178.3221 186.3486 187.9015 190.7544 196.7100 202.3906 206.6023 221.2913 222.3938 222.6802 223.1375 223.5042 224.0846 227.0293 227.5575 228.8696 230.0334 294.5628 294.9700 297.1037 299.1392 312.1547 312.8347 610.9866 622.3179 627.2337 630.4451 631.6496 633.7298 634.9325 636.0306 637.8481 643.2232 645.4695 646.0177 647.5703 651.4793 713.0865 715.5570 883.6187 906.1751 1214.2058 -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 Cl Cl O 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 -0.072130 -0.065076 -0.343781 -0.031108 -0.311320 0.243075 -0.165132 -0.041362 -0.026410 -0.131062 -0.122531 0.038814 0.055308 -0.128768 -0.145502 0.090744 -0.109573 -0.157547 -0.197794 0.107954 0.128680 0.126576 0.133283 0.142131 0.128352 0.085587 0.085876 0.116831 0.126848 0.123809 0.119958 0.107448 0.087823 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 Cl Cl O 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 17.0721 17.0651 8.3438 7.0311 7.3113 5.7569 6.1651 6.0414 6.0264 6.1311 6.1225 5.9612 5.9447 6.1288 6.1455 5.9093 6.1096 6.1575 6.1978 0.8920 0.8713 0.8734 0.8667 0.8579 0.8716 0.9144 0.9141 0.8832 0.8732 0.8762 0.8800 0.8926 0.9122 17.0000 17.0000 8.0000 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 -0.0721 -0.0651 -0.3438 -0.0311 -0.3113 0.2431 -0.1651 -0.0414 -0.0264 -0.1311 -0.1225 0.0388 0.0553 -0.1288 -0.1455 0.0907 -0.1096 -0.1575 -0.1978 0.1080 0.1287 0.1266 0.1333 0.1421 0.1284 0.0856 0.0859 0.1168 0.1268 0.1238 0.1200 0.1074 0.0878 1.2609 1.2399 1.9652 3.2776 3.1317 3.6888 3.8526 3.4499 4.0049 3.9549 3.8856 4.0568 3.9226 4.0477 4.0452 3.9320 4.0806 3.8150 3.9610 1.0073 1.0159 1.0100 1.0341 1.0053 1.0124 0.9977 1.0030 1.0219 1.0118 1.0102 0.9950 1.0085 1.0165 1.2609 1.2399 1.9652 3.2776 3.1317 3.6888 3.8526 3.4499 4.0049 3.9549 3.8856 4.0568 3.9226 4.0477 4.0452 3.9320 4.0806 3.8150 3.9610 1.0073 1.0159 1.0100 1.0341 1.0053 1.0124 0.9977 1.0030 1.0219 1.0118 1.0102 0.9950 1.0085 1.0165 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.1080 1.0243 0.9451 0.9412 0.8677 1.1409 1.2327 1.6910 1.3637 0.8560 0.8539 1.0284 1.0261 0.9971 1.3055 1.3118 1.4334 1.4759 0.9673 1.6533 0.9595 0.9719 0.9445 0.9951 0.9898 1.3949 0.9590 1.3955 0.9712 0.9891 1.9053 0.9709 0.9933 1.0000 0 8 1 15 2 5 2 12 3 6 3 10 3 11 4 11 4 16 5 6 5 7 5 19 6 20 6 21 7 8 7 9 8 13 9 14 9 22 10 16 10 23 11 24 12 17 12 25 12 26 13 15 13 27 14 15 14 28 16 29 17 18 17 30 18 31 18 32 -0.017303164 -1647.099563426144 -18.74981 20.07867 1.32885 13.97906 -13.63943 0.33963 5.90018 -6.14191 -0.24173 1.39271 3.53998