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 1658.0386698880 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 7.277e-06 Time for diagonalization 0.226 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.140 sec Total time needed 0.369 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 cpcm smd true smdsolvent "WATER" 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.3s) GEPOL surface points 1315 GEPOL Volume 2258.6451 GEPOL Surface-area 1109.0352 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.5s -1647.09421652 1658.03866989 -3305.13288641 -5552.14049725 2247.00761084 -0.02859421 -3289.69638340 1642.60216687 2.00273472 76.999765660586 76.999765660586 153.999531321171 -113.421624552258 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 -2765.4645 -2765.4025 -523.7468 -394.0717 -392.0228 -281.8147 -281.7444 -281.5107 -280.9344 -280.9211 -280.8541 -280.4506 -280.3213 -280.2087 -280.1850 -280.1472 -279.8545 -279.7144 -279.3223 -260.7655 -260.7064 -199.6006 -199.5436 -199.3702 -199.3618 -199.3121 -199.2985 -31.9590 -31.1917 -28.2188 -27.5238 -27.2249 -25.9793 -24.9503 -24.2377 -23.7091 -23.4898 -22.9302 -21.7937 -20.6204 -20.1332 -19.2882 -19.1323 -18.5738 -18.0729 -17.5575 -17.0932 -16.7683 -16.2787 -15.9263 -15.6926 -15.4235 -15.0772 -14.6755 -14.6440 -14.4428 -14.4049 -14.1055 -13.8631 -13.7108 -13.3526 -13.1106 -12.9953 -12.7898 -12.7666 -12.4936 -11.5967 -11.5625 -11.4569 -11.2558 -10.3676 -10.1224 -10.0009 -9.6425 -9.5217 -9.0974 -8.7390 1.0566 1.1520 2.2958 2.5164 2.6951 3.4626 3.5807 3.8221 3.9647 4.1803 4.4147 4.6111 4.7026 4.8829 4.9588 5.0759 5.1582 5.3519 5.5085 5.5873 5.6479 5.9918 6.0906 6.2206 6.2934 6.5006 6.7205 6.7917 7.0678 7.3868 7.6135 7.7907 7.9371 8.0302 8.2256 8.3226 8.4438 8.5597 8.6165 8.6880 8.8610 8.9314 9.1148 9.2729 9.3255 9.4632 9.6167 9.8557 10.1071 10.2456 10.4739 10.6082 10.7434 10.8728 11.0513 11.0907 11.2926 11.4156 11.4678 11.5596 11.8069 11.9936 12.1008 12.1560 12.2097 12.2839 12.3961 12.4736 12.5930 12.7157 12.8944 12.9516 13.1815 13.2360 13.4434 13.5544 13.6863 13.7875 13.8958 13.9700 14.0611 14.2620 14.3613 14.4851 14.6423 14.6593 14.7783 14.8243 15.1522 15.3107 15.5147 15.7159 15.8166 15.9694 16.0004 16.0816 16.2844 16.4781 16.6898 17.0402 17.0643 17.2178 17.3909 17.5399 17.6746 17.7841 17.9926 18.1208 18.2396 18.4233 18.6934 18.8331 18.9927 19.2638 19.3656 19.4756 19.8016 20.1139 20.4013 20.4686 20.6309 20.6827 21.1403 21.2004 21.3934 21.5239 21.8851 21.9820 22.0497 22.2022 22.2416 22.3571 22.6946 22.7458 22.9511 23.1897 23.4472 23.5066 23.7904 23.8105 23.9462 24.1708 24.3532 24.4909 24.8153 25.5000 25.6724 25.7227 25.9920 26.3338 26.5160 26.7614 26.9309 27.1607 27.5299 27.7640 27.9259 27.9983 28.4357 28.6471 28.8261 28.9247 28.9717 29.2182 29.5827 29.6171 29.7002 30.1612 30.2581 30.4777 30.7134 31.0017 31.1689 31.3613 31.5936 31.6478 31.8159 32.0443 32.1723 32.3276 32.3799 32.7082 32.7603 33.0728 33.1154 33.2541 33.6221 33.9556 34.1031 34.2356 34.6581 34.8537 35.1986 35.2514 35.4155 35.6654 35.9930 36.2274 36.3963 36.6890 36.7803 36.9252 37.0908 37.2973 37.7357 37.7810 37.9367 37.9982 38.2622 38.3506 38.6252 38.8723 39.0801 39.2189 39.2364 39.5786 39.7673 40.0847 40.1892 40.4503 40.6206 40.9472 41.1701 41.2873 41.3117 41.4560 41.5444 41.8081 42.3776 42.7100 42.7500 42.9908 43.2251 43.2937 43.5004 43.5739 43.7105 43.9322 44.1365 44.2484 44.3871 44.5548 44.8989 45.1790 45.4285 45.6063 45.6321 45.8429 45.8926 46.3746 46.5593 46.7887 47.0520 47.2147 47.2715 47.6903 48.0854 48.2166 48.3327 48.5113 48.8497 49.0768 49.2373 49.3542 49.6292 50.0774 50.3336 50.6702 50.7950 51.0263 51.4117 51.5016 51.6927 51.7580 51.8840 52.0906 52.3410 52.5696 52.7483 52.8582 53.3640 53.5195 53.8856 53.9617 54.3913 54.5442 55.0977 55.1377 55.3466 55.8826 56.1384 56.6288 56.7786 57.0487 57.1721 57.6492 57.9141 58.1523 58.2560 58.3310 58.4832 58.5800 58.9426 59.2156 59.3769 59.6802 59.8375 60.0909 60.5272 60.7934 61.1381 61.2745 61.9883 62.0629 62.4408 62.7926 62.8359 63.0956 63.2192 63.5880 63.9624 64.0219 64.2877 64.6292 64.6946 64.8861 65.1949 65.5080 65.8075 65.8409 66.1711 66.3894 66.6308 66.6760 66.9380 67.0546 67.4328 67.8903 68.0072 68.4045 68.9944 69.0899 69.5560 69.7992 70.8437 70.9335 71.4401 71.7052 72.2457 72.7133 73.4134 73.5429 73.8658 73.9900 74.1770 74.2730 74.8583 75.3715 75.5818 75.8590 76.3598 76.5436 76.8810 76.9532 77.1763 77.2685 77.4259 78.0778 78.4036 78.5099 78.8965 78.9142 79.2186 79.3246 79.5579 79.8093 79.9111 80.0778 80.3077 80.5168 80.6421 80.8221 81.1267 81.2726 81.4450 81.7113 81.8731 81.9846 82.0858 82.1857 82.3557 82.4857 82.7551 82.9789 83.0113 83.1958 83.3761 83.5484 83.7532 83.9759 84.1313 84.4719 84.7443 84.7985 84.9038 85.0154 85.2621 85.4827 85.6465 85.9932 86.0945 86.5346 86.6907 87.1013 87.2902 87.4120 87.6196 87.9406 88.0437 88.2491 88.4331 88.6221 88.8252 88.9219 88.9670 89.1660 89.3792 89.5424 89.7502 89.9278 90.1908 90.2284 90.6024 90.7013 90.8879 91.1488 91.2416 91.4775 91.6178 91.8159 91.9576 92.1749 92.4667 92.6628 93.1413 93.1580 93.2862 93.4439 93.8766 94.1412 94.2438 94.3555 94.5308 94.9268 95.2109 95.5062 95.5921 95.7357 95.9065 96.0144 96.2536 96.5190 96.7064 96.8583 96.9807 97.2599 97.6089 97.7714 98.0565 98.3942 98.4687 98.6813 98.8750 99.0809 99.1699 99.5020 99.9911 100.1015 100.1928 100.4151 100.7319 101.1727 101.3194 101.5533 101.7292 101.8769 102.3025 102.5032 102.7745 102.8614 103.2993 103.3983 103.6209 104.0900 104.1795 104.4195 104.7661 104.9762 105.1833 105.3282 105.5187 105.6295 105.9488 106.0641 106.3058 106.5798 106.7023 106.9884 107.0401 107.4149 107.5961 107.7345 107.9480 108.2691 108.4383 108.8942 108.9837 109.1198 109.4783 109.6008 109.9877 110.0688 110.1707 110.4526 110.5991 110.6299 111.2105 111.5200 111.5734 111.7232 112.1841 112.4305 112.6867 112.9520 113.2144 113.5122 113.5167 113.7218 114.0501 114.1942 114.4972 115.0015 115.0986 115.2235 115.7155 115.7610 116.0978 116.4374 116.5552 117.0043 117.3697 117.4452 117.6107 117.7466 117.9755 118.1316 118.5059 118.6771 119.0762 119.1883 119.5241 119.7099 120.2541 120.6221 121.0527 121.2108 121.3973 121.6336 121.7741 122.0843 122.4678 122.5999 122.8026 123.3667 123.5088 123.6661 124.1034 124.4203 124.6353 124.9388 125.1063 126.1445 126.4444 126.9764 127.4787 127.7649 128.4050 128.8220 129.1666 129.7230 130.2327 130.3166 130.5821 131.0563 131.3644 131.5509 132.0306 132.1608 132.4183 132.5584 133.2941 133.5867 133.7787 133.8535 134.1385 134.6084 134.8825 135.1209 135.3372 135.5110 135.8603 136.2402 136.5069 136.7621 136.9064 137.3010 137.5019 138.4356 138.5617 138.8977 139.2722 139.4919 139.8011 139.9072 140.6561 141.0344 141.8911 142.4825 142.5904 142.9795 143.2824 143.3886 143.6162 144.2847 144.4673 144.8380 144.8925 145.6266 146.2012 146.5799 146.8503 146.9895 147.9273 148.0374 148.3073 148.8403 149.1824 149.5201 149.7605 150.3275 150.6811 151.1302 151.3827 151.9525 152.3860 152.7351 153.1331 153.4416 153.8567 154.1882 154.6199 154.8706 155.3001 155.9510 155.9771 156.3268 156.9911 157.4246 158.0292 158.5393 158.7915 159.4243 160.0489 160.8939 161.5493 162.0474 164.0142 164.7972 165.4334 165.9426 168.1111 168.6198 170.7764 171.4861 173.9061 175.0839 175.4490 176.2692 178.4049 186.0757 189.6916 191.4492 196.2822 203.3513 207.8415 221.4174 222.8381 222.8533 223.2755 224.2887 224.6559 227.2326 228.1706 229.1779 230.4797 294.6822 295.7058 297.2691 299.7764 312.3416 313.4057 611.6997 622.5792 627.7851 630.7581 631.4963 634.0191 635.1574 635.6303 638.6031 643.6905 645.4335 646.2914 646.9377 651.9234 712.6671 717.0869 883.2560 906.1367 1215.3165 -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 -0.078969 -0.085514 -0.355281 -0.029817 -0.397050 0.210971 -0.105638 -0.091272 0.003102 -0.093775 -0.140178 0.025303 0.090603 -0.147986 -0.184259 0.117689 -0.151173 -0.182617 -0.286150 0.119580 0.131477 0.135442 0.146326 0.167433 0.168474 0.109728 0.094644 0.122716 0.147480 0.163558 0.137914 0.134906 0.102330 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 17.0790 17.0855 8.3553 7.0298 7.3970 5.7890 6.1056 6.0913 5.9969 6.0938 6.1402 5.9747 5.9094 6.1480 6.1843 5.8823 6.1512 6.1826 6.2861 0.8804 0.8685 0.8646 0.8537 0.8326 0.8315 0.8903 0.9054 0.8773 0.8525 0.8364 0.8621 0.8651 0.8977 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 -0.0790 -0.0855 -0.3553 -0.0298 -0.3970 0.2110 -0.1056 -0.0913 0.0031 -0.0938 -0.1402 0.0253 0.0906 -0.1480 -0.1843 0.1177 -0.1512 -0.1826 -0.2861 0.1196 0.1315 0.1354 0.1463 0.1674 0.1685 0.1097 0.0946 0.1227 0.1475 0.1636 0.1379 0.1349 0.1023 1.2404 1.2179 1.9427 3.2886 3.0935 3.7426 3.8177 3.5212 3.9937 3.9080 3.9069 4.0354 3.9025 4.0884 4.0363 3.8339 4.0280 3.8185 3.9454 0.9959 1.0084 1.0127 0.9990 1.0029 0.9971 0.9935 0.9931 1.0242 1.0054 1.0036 0.9977 1.0043 0.9933 1.2404 1.2179 1.9427 3.2886 3.0935 3.7426 3.8177 3.5212 3.9937 3.9080 3.9069 4.0354 3.9025 4.0884 4.0363 3.8339 4.0280 3.8185 3.9454 0.9959 1.0084 1.0127 0.9990 1.0029 0.9971 0.9935 0.9931 1.0242 1.0054 1.0036 0.9977 1.0043 0.9933 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0802 1.0062 0.9595 0.9573 0.8600 1.1429 1.2622 1.6762 1.3637 0.8996 0.8003 1.0321 1.0004 0.9934 1.2954 1.3346 1.4540 1.4576 0.9755 1.6573 0.9718 0.9598 0.9572 0.9611 0.9903 1.3826 0.9644 1.3755 0.9809 0.9734 1.9019 0.9771 0.9946 0.9951 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 -0.018180083 -1647.112396606364 -21.77174 23.77143 1.99969 6.06641 -5.78171 0.28470 -14.32291 14.31729 -0.00562 2.01987 5.13409