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 1688.3399781928 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 6.466e-06 Time for diagonalization 0.232 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.167 sec Total time needed 0.403 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 1197 GEPOL Volume 2268.7107 GEPOL Surface-area 1098.6459 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.4s -1647.09589193 1688.33997819 -3335.43587013 -5613.04258060 2277.60671047 -0.02914958 -3289.69140339 1642.59551146 2.00273980 77.000122592844 77.000122592844 154.000245185688 -113.423329559172 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 -2765.5464 -2765.4444 -523.8145 -394.0478 -391.9930 -281.8141 -281.7089 -281.5720 -280.9831 -280.9314 -280.8543 -280.4913 -280.3234 -280.1982 -280.1319 -280.1147 -279.8398 -279.7506 -279.3001 -260.8472 -260.7452 -199.6823 -199.5797 -199.4526 -199.4429 -199.3501 -199.3417 -32.0471 -31.1801 -28.2592 -27.5317 -27.2542 -25.9706 -25.0545 -24.1631 -23.7153 -23.4656 -22.8869 -21.8817 -20.7225 -19.9708 -19.3131 -19.1418 -18.6003 -18.1174 -17.3878 -17.2100 -16.6510 -16.3819 -16.0554 -15.4392 -15.4106 -15.3353 -14.7257 -14.6352 -14.5033 -14.3108 -14.1870 -13.9289 -13.7327 -13.6303 -13.3538 -12.8757 -12.7915 -12.7055 -12.0146 -11.7251 -11.5977 -11.4301 -11.2295 -10.5797 -10.3440 -9.9243 -9.5534 -9.5289 -9.0907 -8.6834 1.1618 1.1941 2.4013 2.5227 2.6049 3.4034 3.6287 3.7626 3.9790 4.0345 4.5097 4.5471 4.6366 4.8130 4.9777 5.0725 5.2185 5.3151 5.5807 5.6888 5.7839 5.8784 6.0661 6.1133 6.3447 6.7505 6.8300 7.1224 7.2478 7.5411 7.6034 7.6889 7.8494 7.9851 8.1026 8.3158 8.3328 8.5115 8.5839 8.8124 8.8430 9.0908 9.1615 9.4173 9.5120 9.6367 9.8898 10.1578 10.2341 10.2679 10.3776 10.6747 10.7451 10.8004 10.8539 11.2591 11.3057 11.3504 11.5364 11.5676 11.6527 11.8706 11.9830 12.0499 12.1924 12.2404 12.3252 12.4811 12.7546 12.8050 13.0998 13.1789 13.2082 13.2655 13.5105 13.6535 13.7615 13.8481 13.9132 14.2252 14.3120 14.3956 14.5198 14.5361 14.6538 14.7904 14.9259 15.0282 15.2300 15.3009 15.5769 15.6414 15.7301 15.8750 16.1142 16.3055 16.4908 16.6811 16.7968 17.0232 17.1797 17.2478 17.4518 17.5396 17.6859 17.8730 17.9634 18.2081 18.3709 18.6170 18.7209 18.8538 19.1331 19.2800 19.4092 19.7386 20.0240 20.1216 20.1419 20.2585 20.6950 21.0557 21.0957 21.1715 21.2297 21.4087 21.5865 21.8671 21.9762 22.0919 22.3213 22.4033 22.5031 22.8073 23.1675 23.2255 23.4348 23.4878 23.7493 23.9408 24.0886 24.3361 24.7250 24.9401 24.9710 25.6833 25.7233 26.0833 26.2169 26.4879 26.7407 26.8659 27.3259 27.4494 27.5389 27.9555 28.0132 28.3541 28.3917 28.8869 28.9817 29.1317 29.2791 29.3718 29.6631 29.6844 30.0810 30.0830 30.3057 30.4390 30.5174 30.6625 30.9123 31.0247 31.2223 31.3057 31.6811 31.7599 32.1051 32.5275 32.6436 32.8578 33.0907 33.3201 33.4409 33.5233 33.7532 33.9317 34.1045 34.3097 34.7381 34.7697 35.0357 35.2060 35.3253 35.6364 35.6709 35.9481 36.0772 36.4681 36.5789 36.9611 37.1550 37.5745 37.5979 37.9169 37.9457 38.1320 38.3037 38.5506 38.7537 38.8974 39.0564 39.1618 39.3309 39.6436 39.6515 40.0327 40.2230 40.3042 40.8464 40.8805 41.0350 41.2768 41.5528 41.7360 42.0792 42.1925 42.3160 42.8763 42.9181 43.1095 43.2665 43.3293 43.4880 43.6348 43.7946 44.0323 44.3487 44.6563 44.7240 44.8618 45.0038 45.3471 45.6040 45.6897 45.9249 46.0997 46.2909 46.3215 46.6388 46.8842 47.1511 47.6073 47.8683 48.1173 48.2249 48.4202 48.6769 48.8177 48.8877 49.1604 49.4715 49.8882 50.0569 50.2001 50.6372 50.7309 50.8834 51.1646 51.3334 51.5167 51.6226 51.9478 52.1563 52.2959 52.6455 52.7794 52.9407 53.1114 53.2802 53.8182 54.0929 54.1173 54.6073 54.8497 54.9867 55.5307 55.7385 55.9335 56.4093 56.7929 56.8440 57.2078 57.3608 57.6684 58.0876 58.2605 58.3953 58.5102 58.6005 59.0473 59.3307 59.4766 59.4945 59.7429 59.9397 60.1087 60.3102 60.5549 60.7564 61.3252 61.4534 61.7704 62.1899 62.2782 62.6515 62.8561 63.0759 63.7008 63.8042 63.9793 64.3287 64.5025 64.8028 64.9227 65.0100 65.4561 65.5554 65.7678 65.9250 66.1784 66.4583 66.4827 66.6617 66.9540 67.3955 67.6679 67.9537 68.2330 68.7836 69.1071 70.1182 70.1867 70.7004 70.8822 71.9624 72.0720 72.1760 72.4361 72.7668 73.3364 73.7152 73.9291 74.1176 74.3874 74.8935 75.0364 75.2497 75.5154 75.9871 76.2413 76.4616 76.7771 77.0375 77.3728 77.4656 77.6711 77.9500 78.1413 78.5246 78.8297 78.9728 79.2995 79.6252 79.7743 80.1167 80.3286 80.3702 80.4647 80.6549 80.8866 80.9946 81.1334 81.2657 81.4763 81.6298 81.9007 82.0720 82.1923 82.3434 82.6135 82.8262 83.3388 83.3729 83.5349 83.6219 83.8502 83.9457 84.3400 84.4422 84.5274 84.7196 84.9397 85.0066 85.2708 85.3068 85.7205 85.9005 86.0048 86.2646 86.3226 86.7777 87.0415 87.1126 87.3608 87.6274 87.7140 87.9228 88.1368 88.5450 88.8159 89.0043 89.0925 89.3897 89.5013 89.5224 89.8938 89.9647 90.2007 90.4287 90.5299 90.8230 90.8859 91.0700 91.2405 91.4139 91.4469 91.7041 91.9661 92.1283 92.2360 92.5182 92.6421 92.8893 93.0086 93.2897 93.6081 93.7316 93.8434 93.9594 94.2934 94.4919 94.7040 94.9384 95.2695 95.4162 95.6415 95.9688 96.0994 96.6656 96.7643 96.8964 97.1097 97.2519 97.5330 97.7156 97.9821 98.2136 98.2875 98.4470 98.8593 99.1125 99.2811 99.4404 99.4784 99.7153 99.8908 100.0435 100.3268 100.6570 101.1352 101.2635 101.5939 101.6808 102.1533 102.3278 102.5340 102.6776 103.2978 103.4047 103.5066 103.7858 103.9873 104.0729 104.2518 104.6143 104.6845 104.8645 105.1319 105.3278 105.7176 105.7931 106.0873 106.1568 106.4720 106.6301 106.9291 107.0249 107.4859 107.8035 107.8717 108.0837 108.1769 108.6237 108.6809 109.0321 109.3060 109.4211 109.7283 109.7917 110.1525 110.1958 110.4731 110.7125 110.9065 111.1759 111.6480 111.6589 111.8482 112.0470 112.4904 112.6420 112.9306 112.9605 113.0781 113.5207 113.6443 114.0494 114.3580 114.5866 114.9339 115.2510 115.6502 115.9020 116.2396 116.6409 116.6550 116.7996 116.9630 117.3132 117.6514 117.7279 117.9308 118.1603 118.4336 118.6453 118.9466 119.2297 119.5571 119.7694 119.9540 120.0774 120.5593 120.8725 120.8958 121.3108 121.5997 121.8826 122.3866 122.5732 122.5926 122.9951 123.1583 123.3875 123.7908 123.9460 124.2863 124.5241 124.9049 124.9777 126.0398 126.3102 126.9806 127.3501 127.6513 128.1432 128.8636 128.9363 129.5108 130.1649 130.5956 130.7042 130.8978 131.2032 131.3381 131.6407 131.7865 132.0242 132.3433 132.8573 132.9255 133.3538 133.8721 134.1445 134.4127 134.6328 135.1902 135.3513 135.7852 135.9923 136.2391 136.3814 136.7114 136.8335 137.4917 137.5848 138.2840 138.5506 138.8976 139.1867 139.4673 139.7428 140.3378 140.7529 141.0987 141.7209 142.0951 142.6881 142.8909 143.0693 143.5027 143.7769 144.0689 144.4373 144.9024 145.1457 145.5801 146.3883 146.5023 147.1500 147.2667 147.5042 147.7722 148.2811 148.7148 149.0449 149.2590 149.7023 150.2036 150.9315 151.0857 151.5094 151.8763 152.1725 152.4665 153.1833 153.3966 153.6400 154.3404 154.4068 154.8410 155.1797 155.8211 156.2988 156.5418 157.0859 157.6057 157.6764 158.1380 158.6927 159.6214 159.7451 159.9530 160.9965 161.9602 163.9024 164.9345 165.7114 166.5194 168.1770 169.0763 170.5716 171.5052 172.8276 174.6834 175.8303 176.3096 179.0418 186.0686 189.9557 191.2329 196.1906 205.3214 207.4456 221.4667 222.4479 222.8589 223.3293 223.9687 224.2569 227.2670 227.8497 229.0421 230.2730 294.7127 295.2408 297.2783 298.9164 312.2974 313.1019 613.3263 622.6686 626.2431 630.7003 632.2422 633.9034 634.7365 635.5394 639.5998 643.5830 645.7709 646.0410 647.3278 651.9190 712.5633 715.4615 883.6685 906.4306 1216.5037 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 -0.080916 -0.087071 -0.354874 -0.010347 -0.391228 0.218513 -0.148641 0.015255 -0.008500 -0.134085 -0.133872 0.028896 0.080983 -0.134529 -0.193372 0.110371 -0.159261 -0.185014 -0.311472 0.105504 0.135765 0.134079 0.150486 0.170548 0.158261 0.101963 0.093350 0.124327 0.146308 0.164387 0.137976 0.134688 0.121520 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 17.0809 17.0871 8.3549 7.0103 7.3912 5.7815 6.1486 5.9847 6.0085 6.1341 6.1339 5.9711 5.9190 6.1345 6.1934 5.8896 6.1593 6.1850 6.3115 0.8945 0.8642 0.8659 0.8495 0.8295 0.8417 0.8980 0.9067 0.8757 0.8537 0.8356 0.8620 0.8653 0.8785 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 -0.0809 -0.0871 -0.3549 -0.0103 -0.3912 0.2185 -0.1486 0.0153 -0.0085 -0.1341 -0.1339 0.0289 0.0810 -0.1345 -0.1934 0.1104 -0.1593 -0.1850 -0.3115 0.1055 0.1358 0.1341 0.1505 0.1705 0.1583 0.1020 0.0933 0.1243 0.1463 0.1644 0.1380 0.1347 0.1215 1.2472 1.2165 1.9732 3.2608 3.0951 3.8209 3.8311 3.5003 3.9754 3.8932 3.9145 4.0499 3.9217 4.0678 4.0776 3.8438 4.0506 3.8030 3.9471 1.0148 1.0003 1.0124 1.0049 0.9958 1.0005 0.9930 0.9817 1.0203 1.0044 1.0024 1.0021 1.0035 1.0084 1.2472 1.2165 1.9732 3.2608 3.0951 3.8209 3.8311 3.5003 3.9754 3.8932 3.9145 4.0499 3.9217 4.0678 4.0776 3.8438 4.0506 3.8030 3.9471 1.0148 1.0003 1.0124 1.0049 0.9958 1.0005 0.9930 0.9817 1.0203 1.0044 1.0024 1.0021 1.0035 1.0084 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0867 1.0047 0.9735 0.9622 0.8514 1.1391 1.2519 1.6801 1.3666 0.8901 0.8856 1.0227 1.0000 0.9964 1.3137 1.2738 1.4314 1.4737 0.9936 1.6625 0.9649 0.9673 0.9710 0.9690 0.9658 1.3903 0.9650 1.3775 0.9811 0.9721 1.8826 0.9845 0.9962 1.0035 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 -0.019004509 -1647.114896442774 -20.77813 20.05269 -0.72544 21.19413 -18.87702 2.31711 8.82258 -10.49323 -1.67065 2.94726 7.49134