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 1631.2610165292 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 7.695e-06 Time for diagonalization 0.383 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.166 sec Total time needed 0.551 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1647.08270777 1631.26101653 -3278.34372430 -5498.46273490 2220.11901060 -3289.70664531 1642.62393754 2.00271442 76.999948123716 76.999948123716 153.999896247433 -113.420792279851 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 -2765.8325 -2765.6042 -524.0226 -394.1046 -391.7608 -282.1265 -281.9985 -281.9164 -281.3208 -281.2704 -280.8999 -280.7987 -280.6597 -280.5054 -280.4888 -280.2182 -279.9845 -279.7880 -279.7614 -261.1326 -260.9035 -199.9675 -199.7416 -199.7373 -199.7290 -199.5064 -199.4984 -32.2739 -31.1624 -28.5488 -27.5980 -27.4619 -26.2618 -25.3637 -24.5148 -24.0046 -23.6142 -23.0302 -22.0131 -21.0080 -20.2359 -19.4405 -19.2728 -18.6978 -18.5657 -17.7409 -17.3859 -17.3484 -16.6614 -16.1431 -15.9434 -15.5672 -15.4783 -15.0528 -14.9259 -14.7860 -14.4946 -14.3584 -14.1248 -13.8577 -13.5796 -13.4547 -13.2788 -13.2271 -13.0150 -12.4466 -11.8907 -11.8405 -11.6775 -11.4546 -10.5379 -10.1405 -10.0011 -9.8849 -9.8411 -9.3131 -8.6564 0.8485 0.8679 1.8888 2.2408 2.5714 3.1974 3.4771 3.5465 3.6065 3.7349 4.0512 4.2281 4.3290 4.3664 4.4214 4.7303 4.9451 5.0409 5.1594 5.2233 5.3452 5.4621 5.7991 5.9567 6.0581 6.2118 6.4687 6.5086 6.8491 7.1853 7.2757 7.4250 7.6649 7.8586 8.0126 8.1056 8.2481 8.3300 8.4545 8.5190 8.6786 8.8301 8.9125 8.9535 9.1720 9.3123 9.4616 9.6233 9.7879 9.9378 9.9759 10.1921 10.4137 10.5042 10.6952 10.7682 10.9929 11.0924 11.2678 11.3581 11.4155 11.5961 11.7271 11.8578 11.8821 12.0668 12.1264 12.2390 12.3281 12.4759 12.6371 12.7564 12.8525 13.0992 13.1334 13.3728 13.3882 13.5801 13.7998 13.8412 13.9883 14.0221 14.1799 14.2506 14.3059 14.4730 14.6119 14.6613 15.0143 15.0793 15.2753 15.5735 15.6576 15.7026 15.9551 16.0692 16.2670 16.3907 16.5035 16.6721 16.7674 16.9469 17.1254 17.3065 17.4373 17.5564 17.6440 18.0032 18.0457 18.2274 18.2850 18.6263 18.7598 18.9411 19.1858 19.2895 19.4592 19.6771 19.7427 19.9349 20.1310 20.1808 20.3756 20.4670 20.7624 21.1401 21.3132 21.4835 21.5941 21.6995 21.9759 22.0806 22.1875 22.4332 22.5350 22.9662 23.0449 23.1144 23.2558 23.3945 23.8416 24.0933 24.2346 24.4389 24.5051 24.6552 24.9268 25.2482 25.4745 25.7247 26.0975 26.4454 26.4856 26.7882 27.0865 27.4879 27.5833 27.7827 27.9827 28.3411 28.3895 28.5626 28.6949 28.8429 28.9312 29.1212 29.3436 29.6798 29.8201 29.9314 30.0658 30.1920 30.4202 30.6382 30.7703 31.1211 31.2146 31.5534 31.6299 31.9133 32.1150 32.3463 32.4736 32.6594 32.7549 33.2070 33.3101 33.4207 33.6625 34.0054 34.0845 34.2876 34.4984 34.8788 35.1598 35.2185 35.6171 35.7268 36.0694 36.2291 36.4790 36.7092 36.8561 36.9677 37.0325 37.3488 37.4435 37.6396 37.8285 37.8622 38.1611 38.2796 38.5709 38.7834 38.9928 39.2511 39.5316 39.5657 39.7594 39.8573 40.1401 40.1979 40.3972 40.5136 40.8178 41.0430 41.5115 41.7846 41.9517 42.0427 42.3465 42.5236 42.8597 42.9947 43.1880 43.3789 43.4652 43.5599 43.6784 44.0110 44.1637 44.4610 44.5977 44.7792 44.9111 44.9862 45.1146 45.4921 45.6598 45.8951 46.2787 46.3086 46.4935 46.6719 46.9766 47.2759 47.4551 47.8654 47.9233 48.1515 48.3237 48.6433 48.8430 49.1017 49.1648 49.2558 49.6245 50.0727 50.4798 50.5776 50.7195 51.1348 51.3598 51.3882 51.6816 51.7843 51.8125 52.2338 52.5423 52.7834 52.9084 53.0126 53.3581 53.6081 53.9113 54.4013 54.7254 54.9251 55.2271 55.3888 55.8519 56.0342 56.4159 56.5926 56.9915 57.0683 57.3046 57.4760 57.7975 57.9671 58.0799 58.4682 58.6267 58.8447 59.1065 59.2509 59.5624 59.6424 59.9513 60.1699 60.5755 60.8102 61.0560 61.3791 61.7006 61.9060 62.5652 62.5926 62.8885 63.3028 63.5396 63.8757 64.1228 64.2558 64.3733 64.4315 64.6030 65.0971 65.2555 65.4084 65.6585 65.9882 66.1741 66.5376 66.5475 66.7817 67.4451 67.5793 67.8217 68.2021 68.4587 68.6766 69.0159 69.1104 69.8161 70.5707 71.2287 71.2746 71.6103 72.4696 72.7918 73.1101 73.4371 73.5644 74.1953 74.5910 74.8090 75.0427 75.2846 75.7128 76.1129 76.1430 76.4355 76.6644 76.8911 77.3476 77.4101 77.6276 77.8008 78.1767 78.4252 78.7876 78.8472 79.1356 79.2512 79.5194 79.7132 79.8883 79.9405 79.9781 80.1716 80.3403 80.4719 80.6779 80.9977 81.2508 81.4479 81.6540 81.7824 81.9979 82.0398 82.1265 82.4706 82.5622 82.7010 82.9800 83.2203 83.4207 83.6297 83.7129 83.8130 84.0678 84.2314 84.3400 84.4821 84.8336 84.9607 85.2670 85.4745 85.7201 85.8279 85.9756 86.3788 86.6320 86.9201 87.0023 87.2774 87.6829 87.6897 87.9404 88.1339 88.1956 88.6137 88.7023 88.9230 89.2200 89.2607 89.3839 89.6042 89.7620 89.8512 89.9512 90.1380 90.2808 90.4883 90.5748 90.9299 91.1311 91.2826 91.5675 91.6619 91.9504 92.1496 92.2293 92.3535 92.5631 92.6414 92.9774 93.1775 93.2230 93.6424 93.7947 94.1124 94.1766 94.4458 94.7056 94.9028 95.2955 95.4526 95.6226 95.9873 96.0531 96.1436 96.2614 96.4973 96.8394 97.0268 97.4943 97.8365 98.1031 98.2086 98.2779 98.5842 98.7182 98.8517 99.1939 99.3039 99.4208 99.7448 100.0949 100.6127 100.8831 101.0675 101.3511 101.5942 101.7551 102.0266 102.2057 102.7632 102.8121 103.0211 103.2873 103.3023 103.6038 103.7794 103.8388 104.0404 104.3965 104.5318 104.7088 105.1224 105.3188 105.5657 105.7781 105.9343 106.1474 106.2590 106.4744 106.6209 106.9308 106.9439 107.3138 107.8264 107.9114 108.1132 108.2959 108.3866 108.6550 108.9716 109.2953 109.4047 109.6132 109.8001 110.1009 110.1687 110.3845 110.8565 111.0341 111.1849 111.2405 111.3340 111.7338 112.1337 112.1496 112.6642 112.8511 113.3829 113.5993 113.8299 114.0269 114.4623 114.6391 114.8200 115.0361 115.2854 115.4800 115.7972 115.9299 116.1823 116.2668 116.4915 117.0007 117.4381 117.6269 117.8179 117.8495 118.1584 118.3531 118.8460 119.0699 119.2016 119.4160 119.7578 120.0992 120.3156 120.6587 120.8762 121.1548 121.3885 121.5217 122.0090 122.1703 122.2041 122.6108 122.7125 123.3070 123.6885 123.8412 124.0781 124.5632 124.8714 126.0121 126.2803 126.6498 126.9313 127.6077 127.8768 128.2564 128.4703 128.7036 129.1478 129.5009 130.0197 130.2917 130.7288 131.2107 131.3878 131.4558 131.8223 131.9508 132.3537 132.6519 132.7590 133.1175 133.7100 134.1895 134.4233 134.7898 134.9460 135.0884 135.3162 135.7788 136.0631 136.1335 136.6302 136.7038 137.0633 137.9650 138.3443 138.6310 139.0850 139.3460 139.8796 140.3120 140.7120 140.7853 141.2418 141.7566 142.5415 142.9469 143.0922 143.2600 143.6392 144.1493 144.3212 144.5786 145.0273 145.7413 145.9378 146.3579 146.5440 146.7229 147.1841 147.7045 147.8816 148.2968 148.9624 149.2731 149.4920 150.2840 150.4082 150.7847 151.1018 151.1997 151.8201 152.0879 152.2458 152.7306 153.6347 153.7279 153.8402 154.2572 154.9743 155.3898 155.8132 156.0381 156.7678 156.9396 157.2171 157.8043 158.5977 158.8372 159.4743 160.0075 161.7416 162.4511 163.6367 164.2176 165.1677 166.2169 168.0324 168.7425 169.2862 171.6155 172.7029 174.5130 175.3123 176.3106 176.9820 186.1353 189.2750 190.6508 197.0193 202.1638 207.3206 221.2865 222.3369 222.6800 223.1474 223.4112 224.0395 227.0523 227.5163 228.8553 230.0144 294.5603 294.9971 297.1250 299.1250 312.1693 312.8347 610.4708 622.3038 625.1249 631.0053 631.4283 633.7167 634.7773 635.4699 638.3725 643.1574 645.8629 646.1044 647.2587 651.3870 712.9977 715.5794 883.6468 905.9445 1215.7102 -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 -0.072356 -0.065430 -0.354595 -0.035385 -0.302776 0.193960 -0.147637 0.041193 -0.030435 -0.160372 -0.123214 0.026624 0.063517 -0.126706 -0.135342 0.085910 -0.114639 -0.175500 -0.194379 0.103310 0.123705 0.124538 0.133762 0.147695 0.126810 0.098635 0.091025 0.117317 0.125748 0.126827 0.107834 0.106570 0.093785 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 17.0724 17.0654 8.3546 7.0354 7.3028 5.8060 6.1476 5.9588 6.0304 6.1604 6.1232 5.9734 5.9365 6.1267 6.1353 5.9141 6.1146 6.1755 6.1944 0.8967 0.8763 0.8755 0.8662 0.8523 0.8732 0.9014 0.9090 0.8827 0.8743 0.8732 0.8922 0.8934 0.9062 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 -0.0724 -0.0654 -0.3546 -0.0354 -0.3028 0.1940 -0.1476 0.0412 -0.0304 -0.1604 -0.1232 0.0266 0.0635 -0.1267 -0.1353 0.0859 -0.1146 -0.1755 -0.1944 0.1033 0.1237 0.1245 0.1338 0.1477 0.1268 0.0986 0.0910 0.1173 0.1257 0.1268 0.1078 0.1066 0.0938 1.2591 1.2397 1.9376 3.2754 3.1339 3.7687 3.8262 3.5776 4.0150 3.9975 3.8845 4.0480 3.8881 4.0440 4.0218 3.9372 4.0500 3.8844 3.9614 1.0075 1.0215 1.0087 1.0298 1.0118 1.0085 0.9929 0.9826 1.0209 1.0123 1.0106 1.0117 1.0089 1.0173 1.2591 1.2397 1.9376 3.2754 3.1339 3.7687 3.8262 3.5776 4.0150 3.9975 3.8845 4.0480 3.8881 4.0440 4.0218 3.9372 4.0500 3.8844 3.9614 1.0075 1.0215 1.0087 1.0298 1.0118 1.0085 0.9929 0.9826 1.0209 1.0123 1.0106 1.0117 1.0089 1.0173 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0968 1.0234 0.9323 0.8931 0.8658 1.1413 1.2244 1.6999 1.3568 0.8551 0.8934 1.0221 1.0150 0.9977 1.3156 1.3571 1.4298 1.4646 0.9574 1.6332 0.9694 0.9712 0.9738 0.9630 0.9947 1.3963 0.9576 1.3927 0.9719 0.9927 1.9097 0.9801 0.9929 1.0017 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 -0.017284386 -1647.099992158875 -25.15607 26.18500 1.02893 18.06528 -17.52955 0.53573 4.76302 -4.27390 0.48912 1.25894 3.19998