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 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 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 5 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;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 1067 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 779 ENuc 1606.8869529258 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 7.268e-06 Time for diagonalization 0.415 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.866 sec Total time needed 1.285 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 1 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;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:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1645.84632407 1606.88695293 -3252.73327700 -5448.98682524 2196.25354824 -3287.32351726 1641.47719319 2.00266171 75.999921188550 75.999921188550 151.999842377101 -112.970322225609 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.6496 -2765.5495 -524.7980 -394.0106 -392.3870 -282.0296 -281.9583 -281.2029 -280.9198 -280.7340 -280.6245 -280.6023 -280.5720 -280.4922 -280.4161 -280.3600 -280.3085 -280.2713 -280.0302 -260.9501 -260.8491 -199.7876 -199.6869 -199.5536 -199.5446 -199.4522 -199.4440 -33.5338 -29.1259 -28.5736 -27.7312 -27.2883 -26.0252 -25.6968 -24.5566 -24.1073 -23.7192 -22.7892 -21.8540 -20.4622 -20.3516 -19.9825 -19.7170 -18.5922 -17.4758 -17.3193 -16.6963 -16.5227 -16.4556 -16.0455 -15.8327 -15.5730 -15.3636 -14.9511 -14.5757 -14.5357 -14.3626 -13.9013 -13.8367 -13.7385 -13.2808 -13.1836 -13.0496 -12.8504 -12.7389 -12.3537 -11.7527 -11.5992 -11.4015 -10.6645 -10.3056 -9.8355 -9.6830 -9.5777 -9.4454 -9.0710 0.7332 0.9527 1.0418 1.3952 2.2060 2.4483 3.2398 3.5272 3.6582 3.9877 4.0986 4.2138 4.5183 4.6951 4.8075 4.9425 5.0531 5.2225 5.4511 5.5415 5.6527 5.7644 5.9881 6.2176 6.2892 6.3888 6.6923 6.9452 7.0370 7.1222 7.4898 7.7104 7.9371 8.0457 8.0933 8.3055 8.3250 8.3988 8.6396 8.7172 8.8182 8.8849 9.0439 9.2368 9.3915 9.7064 9.9087 9.9576 10.0624 10.3861 10.5311 10.6629 10.7059 10.8950 11.0410 11.1345 11.1703 11.2412 11.3634 11.4976 11.6099 11.7289 11.8385 12.1105 12.1319 12.4153 12.5233 12.8052 12.9423 13.0396 13.1284 13.1980 13.3375 13.3733 13.7007 13.7982 13.8512 13.9125 13.9725 14.1680 14.2103 14.3171 14.3916 14.6086 14.6583 14.7210 14.9432 15.0537 15.1527 15.2647 15.5803 15.6927 16.0080 16.0298 16.3201 16.4814 16.6036 16.6235 16.8471 17.1506 17.3893 17.6527 17.7142 17.8976 17.9250 18.3007 18.3959 18.6259 18.7527 18.8203 19.1206 19.3361 19.4400 19.5390 19.8139 19.9850 20.1903 20.3565 20.6283 20.7317 20.7836 20.9729 21.1623 21.4961 21.6277 21.8378 22.0137 22.0542 22.1566 22.3455 22.7511 22.8142 22.8806 23.0170 23.3360 23.7099 23.8583 23.9210 24.1350 24.2749 24.5036 24.7860 24.8846 25.4606 25.7704 25.9550 26.0269 26.3115 26.4773 26.7162 26.8797 27.1137 27.3331 27.5306 27.9228 28.1341 28.3132 28.4150 28.5599 28.9709 29.0401 29.2876 29.5154 29.7192 29.7954 30.0584 30.2933 30.4759 30.5729 30.7371 31.0071 31.1419 31.2032 31.4700 31.6679 32.0311 32.3182 32.4621 32.6869 32.8614 32.9404 33.0517 33.4371 33.6764 33.8694 34.3937 34.6165 34.7042 35.1235 35.2927 35.3003 35.5859 35.7872 35.9536 36.2590 36.4427 36.7830 37.1266 37.1643 37.4936 37.6608 37.9645 38.2952 38.3678 38.4482 38.6218 38.7411 38.8484 39.1590 39.2024 39.5284 39.6976 39.9865 40.1898 40.2835 40.4382 40.7529 40.9301 41.1013 41.2075 41.5914 41.9427 42.3570 42.3728 42.6494 42.8508 43.0898 43.3040 43.4121 43.5037 43.6786 44.0074 44.1181 44.2698 44.3967 44.5834 44.9889 45.2977 45.5553 45.7330 45.9561 46.1287 46.3299 46.7655 46.7945 47.0007 47.2021 47.7056 47.9072 47.9664 48.1190 48.3112 48.4592 48.8573 49.1993 49.2870 49.7681 49.8289 50.1459 50.4870 50.5507 50.8476 50.8987 51.1370 51.3093 51.5597 51.7394 52.0775 52.1461 52.3687 52.5634 52.7130 53.0009 53.1390 53.4197 53.9205 54.1149 54.4575 54.6377 55.1949 55.4104 55.6403 56.0034 56.4641 56.5901 56.9908 57.1617 57.5263 57.6118 57.8422 58.0259 58.2721 58.4368 58.9044 59.1472 59.2890 59.4072 59.5672 59.7823 59.9930 60.1206 60.5709 60.8616 61.1322 61.1541 61.3949 61.9801 62.6080 62.7295 63.0746 63.4147 63.6339 63.9571 64.3569 64.4146 64.5210 64.6271 65.0125 65.1339 65.3648 65.6658 65.7362 65.9191 66.1503 66.4463 66.9866 67.0915 67.2408 67.6100 67.8793 68.1851 68.5331 68.6673 69.5930 69.6704 70.0264 70.2597 71.0297 71.1085 71.4025 71.6676 72.2486 72.4089 73.1362 73.3693 73.8887 74.6872 74.8169 75.1216 75.3731 75.5051 75.7753 76.0795 76.4037 76.6594 76.8450 77.1734 77.7423 77.8349 78.0877 78.4100 78.5045 78.6087 78.7981 78.9800 79.1075 79.2277 79.4266 79.8190 80.0592 80.1033 80.6739 80.8044 81.0057 81.2385 81.3883 81.5943 81.6226 81.7092 81.8060 82.0950 82.3261 82.5226 82.7368 83.1090 83.2753 83.4696 83.6491 83.9067 84.0433 84.2505 84.4011 84.5174 84.6796 84.8115 85.1298 85.2342 85.5109 85.7507 85.8675 86.0525 86.3549 86.4270 86.8579 86.9269 87.4065 87.4307 87.5238 87.9283 88.0952 88.2372 88.4315 88.6514 88.8052 88.9235 89.1914 89.2805 89.6306 89.6539 90.1159 90.2251 90.6629 90.7370 91.0373 91.3406 91.5740 92.1269 92.4119 92.4510 92.5249 92.5923 92.7307 92.8487 93.1013 93.3449 93.8439 94.0002 94.1869 94.5431 94.6380 94.7117 94.9840 95.1661 95.2675 95.3257 95.6718 95.8649 95.9896 96.3308 96.3565 96.4376 96.9106 97.1485 97.3446 97.5986 97.6791 97.8525 98.2308 98.3872 98.6254 99.0421 99.0689 99.3673 99.5114 99.8618 100.0254 100.4260 100.5561 100.6893 100.8551 100.9920 101.2085 101.9448 102.0914 102.3865 102.5977 102.7451 103.1243 103.3067 103.8457 103.9746 104.1022 104.6484 104.8395 105.0224 105.2687 105.3470 105.5705 105.6157 106.0303 106.1868 106.3280 106.6577 106.9980 107.1108 107.3812 107.4990 107.5360 107.7107 108.1280 108.2541 108.5868 108.7789 109.2360 109.6477 109.9903 110.0610 110.3074 110.3800 110.4863 110.7540 111.0557 111.2858 111.6782 111.9356 112.3441 112.4634 112.7955 113.0558 113.4614 113.6008 113.8256 113.9014 114.3514 114.4231 114.6622 114.9016 115.4110 115.5889 115.7113 116.1638 116.3288 116.6222 116.7506 116.9693 117.1779 117.4182 117.8113 117.9093 118.2553 118.4162 118.6665 119.0316 119.2779 119.8316 119.9921 120.2224 120.3980 120.5787 121.1698 121.2699 121.5736 121.7438 122.1703 122.4665 122.8939 123.2364 123.4470 123.6068 123.7605 124.1151 124.4693 124.7049 125.3528 125.6513 125.8792 126.0675 126.1935 126.8109 127.6061 128.5414 129.2786 129.4652 129.7043 130.3822 130.6651 131.0054 131.2053 131.3069 132.1117 132.5457 132.8245 133.3220 133.6021 133.9242 134.3439 134.5230 134.8442 135.0926 135.3354 135.4799 135.7136 135.9468 136.7077 136.8435 137.1339 137.7748 137.9011 138.2372 138.6087 139.1036 139.4770 140.0242 140.3362 140.8019 141.0636 141.5767 142.4087 142.5611 142.8956 143.1013 143.3515 143.7899 144.2372 144.3953 144.8072 145.1386 145.5644 145.9087 145.9775 146.6495 147.1194 147.4368 147.7378 148.4568 148.7311 149.0133 149.2310 150.3245 150.4415 150.5063 151.0761 151.6082 152.3897 152.7277 152.8697 153.5080 153.9821 154.8327 155.3933 156.3238 156.6605 157.1998 157.4150 157.9139 158.6910 159.0806 159.6666 159.9728 160.5309 162.7944 163.5408 164.7855 164.8149 165.5801 168.0451 170.5676 171.4960 172.2732 173.7703 180.4566 184.0909 185.9476 187.5214 190.5301 196.1279 202.5957 214.8778 221.3589 222.4664 222.7262 223.2030 223.7697 224.1486 227.0060 227.6614 228.9928 230.2194 294.6208 295.1836 297.1517 298.5116 312.1564 313.0682 610.1642 622.2581 627.9953 631.2373 632.0941 633.1023 634.8131 634.8716 636.7339 639.0777 641.9857 643.9635 649.3813 651.5895 712.9091 715.4930 882.5068 888.3760 1205.8556 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 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 -0.061762 -0.066661 -0.210437 -0.093920 -0.286404 -0.088067 0.092785 0.013763 0.037596 0.057555 -0.141823 -0.183775 -0.012974 -0.171028 -0.145358 0.110014 -0.107524 0.003424 -0.113893 0.111502 0.104410 0.128600 0.121915 0.107056 0.118547 0.126401 0.125122 0.118835 0.099820 0.103155 0.103126 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 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 17.0618 17.0667 8.2104 7.0939 7.2864 6.0881 5.9072 5.9862 5.9624 5.9424 6.1418 6.1838 6.0130 6.1710 6.1454 5.8900 6.1075 5.9966 6.1139 0.8885 0.8956 0.8714 0.8781 0.8929 0.8815 0.8736 0.8749 0.8812 0.9002 0.8968 0.8969 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 -0.0618 -0.0667 -0.2104 -0.0939 -0.2864 -0.0881 0.0928 0.0138 0.0376 0.0576 -0.1418 -0.1838 -0.0130 -0.1710 -0.1454 0.1100 -0.1075 0.0034 -0.1139 0.1115 0.1044 0.1286 0.1219 0.1071 0.1185 0.1264 0.1251 0.1188 0.0998 0.1032 0.1031 1.2640 1.2380 1.9714 2.9244 3.1033 3.8332 3.8634 3.6695 3.5598 3.9037 3.9677 3.9997 4.0797 4.0908 4.0234 3.9223 3.8980 4.0286 3.9084 1.0202 1.0391 1.0125 1.0068 1.0234 1.0241 1.0108 1.0004 1.0008 0.9972 0.9966 0.9959 1.2640 1.2380 1.9714 2.9244 3.1033 3.8332 3.8634 3.6695 3.5598 3.9037 3.9677 3.9997 4.0797 4.0908 4.0234 3.9223 3.8980 4.0286 3.9084 1.0202 1.0391 1.0125 1.0068 1.0234 1.0241 1.0108 1.0004 1.0008 0.9972 0.9966 0.9959 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0934 1.0176 0.8847 0.9392 1.9082 1.5267 1.4738 0.9183 0.8287 1.0098 1.0212 0.9114 1.2930 1.3631 1.3694 1.3567 1.4317 1.4604 0.9789 1.4512 0.9939 1.0111 1.4065 0.9574 1.3922 0.9712 1.4062 0.9793 0.9938 0.9806 0.9806 0.9826 0 9 1 15 2 3 2 18 3 6 4 12 4 17 5 6 5 8 5 19 5 20 6 7 7 9 7 10 8 11 8 12 9 13 10 14 10 21 11 16 11 22 12 23 13 15 13 24 14 15 14 25 16 17 16 26 17 27 18 28 18 29 18 30 -0.015596437 -1645.861920510066 18.57899 -18.73241 -0.15341 8.44915 -8.45221 -0.00306 -12.19623 12.36573 0.16950 0.22864 0.58116