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:33nClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/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:.2962,.6629,-2.9197;3.8824,-2.0595,-.0327;-1.4964,1.7838,.9174;-2.5279,-.8878,.4573;-2.9218,-1.8564,2.4001;-1.2433,1.102,-.2802;-2.4163,.1493,-.5334;.0607,.3394,-.2342;.8144,.0772,-1.371;.5177,-.1883,.9698;-2.0107,-2.1537,.3763;-3.0561,-.7659,1.7016;-.981,3.0988,.9678;1.9916,-.6533,-1.3252;1.6842,-.9264,1.0466;2.4191,-1.149,-.1065;-2.2703,-2.7321,1.5832;.5106,3.1777,.8718;1.1475,3.8702,-.0621;-1.2252,1.8055,-1.1236;-3.3439,.7241,-.5591;-2.2955,-.3137,-1.513;-.0564,-.0186,1.871;-1.5151,-2.5152,-.5089;-3.5292,.1447,2.0348;-1.4302,3.7176,.1783;-1.3175,3.5013,1.9259;2.5625,-.8302,-2.2255;2.0142,-1.3301,1.9931;-2.0248,-3.7318,1.9043;1.0781,2.6417,1.6253;2.2267,3.9244,-.093;.6139,4.4099,-.8356; 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 1703.8655681324 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 6.402e-06 Time for diagonalization 0.361 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.204 sec Total time needed 0.568 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:33nClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/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:.2962,.6629,-2.9197;3.8824,-2.0595,-.0327;-1.4964,1.7838,.9174;-2.5279,-.8878,.4573;-2.9218,-1.8564,2.4001;-1.2433,1.102,-.2802;-2.4163,.1493,-.5334;.0607,.3394,-.2342;.8144,.0772,-1.371;.5177,-.1883,.9698;-2.0107,-2.1537,.3763;-3.0561,-.7659,1.7016;-.981,3.0988,.9678;1.9916,-.6533,-1.3252;1.6842,-.9264,1.0466;2.4191,-1.149,-.1065;-2.2703,-2.7321,1.5832;.5106,3.1777,.8718;1.1475,3.8702,-.0621;-1.2252,1.8055,-1.1236;-3.3439,.7241,-.5591;-2.2955,-.3137,-1.513;-.0564,-.0186,1.871;-1.5151,-2.5152,-.5089;-3.5292,.1447,2.0348;-1.4302,3.7176,.1783;-1.3175,3.5013,1.9259;2.5625,-.8302,-2.2255;2.0142,-1.3301,1.9931;-2.0248,-3.7318,1.9043;1.0781,2.6417,1.6253;2.2267,3.9244,-.093;.6139,4.4099,-.8356; 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:33nClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/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:.2962,.6629,-2.9197;3.8824,-2.0595,-.0327;-1.4964,1.7838,.9174;-2.5279,-.8878,.4573;-2.9218,-1.8564,2.4001;-1.2433,1.102,-.2802;-2.4163,.1493,-.5334;.0607,.3394,-.2342;.8144,.0772,-1.371;.5177,-.1883,.9698;-2.0107,-2.1537,.3763;-3.0561,-.7659,1.7016;-.981,3.0988,.9678;1.9916,-.6533,-1.3252;1.6842,-.9264,1.0466;2.4191,-1.149,-.1065;-2.2703,-2.7321,1.5832;.5106,3.1777,.8718;1.1475,3.8702,-.0621;-1.2252,1.8055,-1.1236;-3.3439,.7241,-.5591;-2.2955,-.3137,-1.513;-.0564,-.0186,1.871;-1.5151,-2.5152,-.5089;-3.5292,.1447,2.0348;-1.4302,3.7176,.1783;-1.3175,3.5013,1.9259;2.5625,-.8302,-2.2255;2.0142,-1.3301,1.9931;-2.0248,-3.7318,1.9043;1.0781,2.6417,1.6253;2.2267,3.9244,-.093;.6139,4.4099,-.8356; -1647.08162354 1703.86556813 -3350.94719167 -5644.03137949 2293.08418781 -3289.71600603 1642.63438249 2.00270738 77.000050785892 77.000050785892 154.000101571784 -113.426959406519 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 -2765.7301 -2765.4894 -524.0825 -394.0197 -391.6501 -281.9824 -281.8678 -281.8499 -281.4263 -281.2913 -280.7735 -280.6080 -280.5234 -280.3362 -280.3193 -280.1703 -280.0807 -279.8981 -279.7027 -261.0298 -260.7887 -199.8644 -199.6345 -199.6269 -199.6262 -199.3920 -199.3839 -32.2952 -31.0836 -28.4154 -27.5207 -27.3579 -26.0946 -25.2676 -24.6037 -23.8956 -23.5284 -22.9909 -22.1228 -20.8695 -20.1839 -19.4045 -19.1766 -18.7801 -18.4699 -17.7412 -17.4714 -17.0021 -16.4821 -16.2926 -15.7140 -15.5668 -15.4034 -14.9211 -14.8565 -14.6712 -14.5794 -14.5016 -14.0358 -13.8653 -13.5437 -13.4020 -13.2496 -12.9539 -12.8810 -12.6190 -11.8744 -11.7163 -11.5961 -11.3678 -10.6134 -10.2254 -9.9057 -9.8264 -9.6485 -9.1968 -8.5370 0.9063 0.9980 1.9144 2.3512 2.5353 3.1035 3.4981 3.5960 3.6333 3.7321 3.8824 4.2948 4.4410 4.5590 4.6254 4.7765 4.8871 5.0973 5.2119 5.3476 5.3819 5.4727 5.5360 5.6696 5.9229 6.1591 6.5833 6.6863 6.8968 6.9552 7.1541 7.3137 7.6889 7.8345 7.9657 8.1480 8.1721 8.3784 8.4954 8.6336 8.8209 8.8921 9.0110 9.2609 9.3521 9.5097 9.6553 9.9864 10.0392 10.1187 10.2906 10.3713 10.4399 10.6133 10.6827 10.7544 11.1161 11.2710 11.3060 11.4522 11.6298 11.7984 11.9248 11.9315 12.0828 12.1344 12.3746 12.4099 12.5615 12.7621 12.8646 12.8991 13.2159 13.2924 13.3187 13.4440 13.5934 13.6714 13.8242 13.9432 14.0341 14.1754 14.2809 14.3152 14.4548 14.4954 14.5766 14.6785 14.7926 15.0145 15.1904 15.2873 15.5689 15.6742 15.7035 15.9689 16.1673 16.4466 16.5553 16.6275 17.0405 17.1139 17.2358 17.3132 17.4740 17.7358 17.7847 18.0279 18.0944 18.2099 18.3515 18.6589 18.6909 19.0735 19.2970 19.4137 19.4506 19.7719 20.0195 20.2782 20.4803 20.7071 20.9306 21.0884 21.3478 21.5657 21.6445 21.7544 21.9830 22.0515 22.2133 22.4925 22.6242 22.7279 22.8862 22.9899 23.1298 23.4513 23.6307 23.8137 24.0584 24.3861 24.6265 24.8876 25.0156 25.3589 25.6606 25.6852 26.2616 26.4090 26.7369 26.9087 27.2117 27.3485 27.6153 27.7682 28.0683 28.2276 28.3364 28.4864 28.7760 28.9426 29.2046 29.3511 29.4314 29.7041 29.9579 29.9923 30.2639 30.3327 30.5308 30.8494 30.9840 31.1024 31.2538 31.3373 31.4552 31.7507 31.8906 32.0458 32.1760 32.5132 32.5411 32.8590 33.1212 33.2143 33.4929 33.6485 33.8484 34.1048 34.5068 34.6390 34.8629 34.9426 35.0991 35.3825 35.6340 35.7346 35.9535 36.3865 36.5174 36.6960 36.9733 37.1730 37.2931 37.5450 37.8093 37.9435 38.1268 38.3833 38.5093 38.7690 38.8779 39.0814 39.4057 39.5176 39.7624 39.8328 40.0301 40.0764 40.5052 40.6333 40.8051 41.2893 41.6749 41.7694 42.0757 42.1499 42.2401 42.5538 42.6444 42.9659 43.0775 43.1757 43.3595 43.6795 43.7625 44.0867 44.3143 44.4166 44.5844 44.6196 44.8377 45.1085 45.3181 45.5666 45.6342 45.7437 46.2987 46.3191 46.6613 47.0096 47.1251 47.3538 47.6426 47.9263 47.9684 48.2718 48.3863 48.4514 48.7342 49.2482 49.3118 49.3959 49.6311 49.9773 50.2103 50.4640 50.7006 51.0785 51.2475 51.2832 51.4531 51.8445 51.9317 52.1222 52.2053 52.6534 52.7075 52.8613 53.0491 53.5594 54.0007 54.2187 54.3528 54.5757 54.9331 55.1815 55.5833 55.7239 55.9150 56.0988 56.3199 56.5940 57.1095 57.5331 57.7621 57.9421 58.0551 58.2112 58.4095 58.8490 59.0017 59.3932 59.6715 59.7378 59.9016 60.0793 60.4037 60.4972 60.7844 61.3985 61.6170 61.6239 62.1301 62.3314 62.7526 62.8632 63.2593 63.5948 63.8361 64.0203 64.2530 64.4609 64.7136 64.9263 65.0451 65.3396 65.6135 65.8058 65.8973 66.0698 66.2909 66.7596 66.9859 67.0572 67.4455 67.6016 68.1437 68.4417 68.6749 68.9105 69.5768 69.8663 70.4921 70.7669 71.1098 71.9022 72.2583 72.3375 72.7819 73.5508 73.5961 73.8112 74.1129 74.6225 74.7508 74.8934 75.2379 75.5668 75.9019 76.0717 76.2967 76.5087 76.6066 76.9256 77.1446 77.4433 77.8378 78.1800 78.3719 78.7417 78.9379 79.2428 79.4776 79.5032 79.5910 79.8463 79.9747 80.0218 80.4475 80.7275 80.8250 80.9682 81.0378 81.3912 81.5766 81.8370 81.9892 82.0984 82.3258 82.4718 82.7507 82.8119 83.0654 83.2853 83.3921 83.5884 83.7997 83.9619 84.2350 84.3464 84.6132 84.7534 84.8706 85.1579 85.3046 85.4572 85.9698 86.0267 86.0909 86.2790 86.5157 86.9022 86.9546 87.3769 87.3999 87.7735 87.9023 88.1249 88.1495 88.4107 88.8478 88.8966 89.1247 89.2014 89.4578 89.7992 89.8568 90.0893 90.1200 90.3237 90.6440 90.8462 90.9707 91.1334 91.2663 91.5426 91.8666 92.1068 92.1677 92.3201 92.5544 92.6886 92.8239 92.9669 92.9878 93.2849 93.6134 94.0627 94.1707 94.3568 94.5884 94.5943 94.9076 94.9967 95.5551 95.7413 95.9052 96.0572 96.2926 96.4349 96.9452 97.0653 97.1176 97.1823 97.2966 97.5559 97.7429 97.9626 98.2683 98.6450 98.7581 99.0085 99.2910 99.5903 99.6918 99.7402 100.0761 100.6002 100.8097 100.8389 101.1440 101.2473 101.5223 101.6844 101.9780 102.5133 102.6738 102.8100 102.9597 103.4044 103.5633 103.6711 103.8402 104.3069 104.5401 104.6650 105.0047 105.1165 105.3651 105.5888 105.7011 105.8434 106.1104 106.1844 106.5169 106.6898 106.7145 107.0365 107.2620 107.5371 107.6622 107.9887 108.2498 108.7296 108.7914 109.0840 109.3208 109.3923 109.8028 109.8990 110.0251 110.1396 110.4678 110.6802 110.8023 111.0028 111.3703 111.6402 111.7591 112.0548 112.0763 112.2992 112.6603 112.8320 113.5035 113.6219 113.9366 113.9646 114.2699 114.5532 115.0564 115.2235 115.6121 115.7637 116.0160 116.1881 116.4493 116.7129 116.8183 117.1091 117.2709 117.7473 117.7793 117.9257 118.1360 118.2809 118.5781 118.9218 119.2372 119.4200 119.7719 120.1321 120.2532 120.5719 121.1532 121.2013 121.5979 121.7704 122.1332 122.1801 122.5347 122.8624 123.2053 123.7923 123.9600 124.2721 124.4954 125.0081 125.4508 125.8049 126.2168 126.7414 126.9295 127.1643 127.4547 127.9049 128.4866 128.7570 129.3929 129.5998 129.6481 130.2304 130.6289 130.9285 131.7473 131.8560 131.8735 132.1816 132.3962 132.9591 133.0742 133.7822 134.2376 134.4811 134.5879 134.9040 135.0691 135.2318 135.5870 135.7766 135.9244 136.4498 136.8227 136.9186 137.6336 138.1557 138.4931 138.8505 139.0822 139.3292 139.3899 139.9721 140.2228 140.9133 141.2494 141.5498 142.3400 142.9644 143.3121 143.4834 143.7524 143.9847 144.2966 144.6971 144.9731 145.3357 145.7092 146.2245 146.5401 146.9636 147.1131 147.4392 147.7155 148.2937 148.4565 149.1561 149.2270 149.9764 150.2160 150.5411 151.3625 151.5974 151.9635 152.8107 153.1397 153.3801 153.7444 154.1515 154.3065 154.6373 155.1773 155.5528 155.6550 155.8651 156.3493 157.2071 157.2507 157.8690 158.8186 159.1921 159.5670 160.7216 161.9782 162.7172 163.0475 164.2063 164.8754 165.6311 168.0413 168.2331 170.1390 171.7613 174.2337 174.6518 175.6127 175.9489 177.8822 186.3444 188.8877 190.5543 196.0758 203.5057 206.5103 221.4354 222.2204 222.8329 223.2877 223.7730 224.1097 227.2310 227.6712 229.0064 230.1879 294.6981 295.1106 297.2393 298.7617 312.2947 313.0094 613.2577 622.5857 628.4559 631.0148 633.0088 634.0597 635.3066 636.5724 637.6362 643.1729 645.6818 645.9169 647.5604 651.8633 713.1792 715.3114 883.8448 906.4303 1214.6911 -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 -0.078359 -0.068475 -0.337003 -0.039306 -0.305999 0.223334 -0.122773 0.037885 -0.023253 -0.178522 -0.127442 0.038290 0.025818 -0.140024 -0.130485 0.093042 -0.101873 -0.140298 -0.201106 0.092854 0.110825 0.113142 0.143902 0.141863 0.127652 0.071546 0.092304 0.113971 0.128572 0.124252 0.117563 0.110176 0.087925 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 17.0784 17.0685 8.3370 7.0393 7.3060 5.7767 6.1228 5.9621 6.0233 6.1785 6.1274 5.9617 5.9742 6.1400 6.1305 5.9070 6.1019 6.1403 6.2011 0.9071 0.8892 0.8869 0.8561 0.8581 0.8723 0.9285 0.9077 0.8860 0.8714 0.8757 0.8824 0.8898 0.9121 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 -0.0784 -0.0685 -0.3370 -0.0393 -0.3060 0.2233 -0.1228 0.0379 -0.0233 -0.1785 -0.1274 0.0383 0.0258 -0.1400 -0.1305 0.0930 -0.1019 -0.1403 -0.2011 0.0929 0.1108 0.1131 0.1439 0.1419 0.1277 0.0715 0.0923 0.1140 0.1286 0.1243 0.1176 0.1102 0.0879 1.2515 1.2362 1.9841 3.2786 3.1328 3.7910 3.9360 3.4260 3.9610 3.8713 3.8886 4.0507 3.9684 4.0789 4.0573 3.9268 4.0572 3.7825 3.9489 1.0209 1.0103 1.0094 1.0176 1.0000 1.0171 0.9983 0.9947 1.0226 1.0097 1.0106 1.0076 1.0089 1.0134 1.2515 1.2362 1.9841 3.2786 3.1328 3.7910 3.9360 3.4260 3.9610 3.8713 3.8886 4.0507 3.9684 4.0789 4.0573 3.9268 4.0572 3.7825 3.9489 1.0209 1.0103 1.0094 1.0176 1.0000 1.0171 0.9983 0.9947 1.0226 1.0097 1.0106 1.0076 1.0089 1.0134 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0660 1.0159 0.9235 0.9882 0.8881 1.1334 1.2256 1.6979 1.3588 0.8881 0.8740 1.0225 1.0063 1.0052 1.2925 1.2534 1.4376 1.4699 1.0043 1.6452 0.9684 0.9712 0.9299 1.0089 0.9823 1.4027 0.9593 1.3943 0.9717 0.9901 1.8818 0.9748 0.9907 1.0030 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 -0.019495971 -1647.101119511090 -13.58917 13.85597 0.26680 13.55447 -12.29127 1.26320 8.44627 -9.46448 -1.01820 1.64426 4.17937