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 1622.1246233300 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 7.430e-06 Time for diagonalization 0.222 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 0.390 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 "1-OCTANOL" 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 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.3s) GEPOL surface points 1434 GEPOL Volume 2265.7740 GEPOL Surface-area 1155.8186 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -1647.10783374 1622.12462333 -3269.23245707 -5480.01541952 2210.78296244 -0.02375813 -3289.69931121 1642.59147746 2.00274953 77.000105828117 77.000105828117 154.000211656235 -113.415341307308 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 -2765.5885 -2765.4773 -523.8562 -394.0638 -391.9529 -281.8598 -281.7662 -281.5891 -280.9835 -280.9403 -280.9172 -280.5197 -280.3850 -280.2165 -280.1983 -280.1746 -279.8182 -279.7781 -279.5009 -260.8887 -260.7778 -199.7233 -199.6133 -199.4946 -199.4846 -199.3822 -199.3739 -32.0526 -31.1734 -28.2961 -27.5235 -27.2985 -26.0040 -25.1183 -24.3049 -23.7631 -23.5083 -22.9331 -21.7100 -20.7281 -19.9984 -19.2558 -19.1190 -18.6065 -18.2980 -17.6166 -17.1816 -17.0889 -16.2380 -15.9277 -15.6401 -15.4884 -15.1286 -14.7762 -14.6793 -14.5912 -14.3711 -14.2326 -13.9514 -13.6460 -13.4747 -13.2108 -13.0855 -12.8137 -12.7323 -12.2197 -11.6886 -11.6191 -11.5247 -11.3402 -10.3642 -10.2857 -10.0814 -9.8271 -9.5864 -9.1193 -8.7078 1.0715 1.1165 2.1653 2.4801 2.6439 3.4506 3.6351 3.7649 3.8738 4.0942 4.2709 4.5734 4.7334 4.7533 4.7861 5.0658 5.0745 5.3230 5.4286 5.5108 5.5590 5.7800 6.0236 6.1838 6.2654 6.4193 6.5936 6.7982 6.8865 7.1362 7.5833 7.7082 7.8529 7.9172 8.1094 8.2302 8.4129 8.5737 8.6005 8.7282 8.7367 8.9962 9.0171 9.1191 9.3245 9.3827 9.5325 9.7794 9.8985 10.0370 10.1125 10.3301 10.4316 10.5030 10.7150 10.8446 11.0941 11.2504 11.3651 11.4209 11.5697 11.6310 11.7545 11.9549 12.0444 12.2108 12.2523 12.3902 12.5433 12.7307 12.7977 12.9325 13.1182 13.2077 13.3598 13.5178 13.6315 13.7239 13.9119 14.0757 14.2200 14.3089 14.4606 14.6254 14.6625 14.6792 14.7466 14.9728 15.1033 15.2296 15.3390 15.5797 15.6700 15.7578 15.8823 16.1900 16.3056 16.4151 16.5290 16.6750 16.7554 16.8575 17.2599 17.3254 17.3828 17.6546 17.6840 17.8834 18.1153 18.2179 18.3830 18.4922 18.8459 18.8979 19.0834 19.3210 19.5674 19.8144 19.8671 20.0286 20.1768 20.3652 20.4734 20.6745 21.0487 21.2357 21.4383 21.6358 21.6800 21.9375 22.1105 22.1957 22.2396 22.4515 22.5700 22.8667 23.0313 23.1340 23.3265 23.6414 23.8802 23.9798 24.1805 24.4334 24.8360 24.9335 25.1213 25.4361 25.8446 26.0364 26.3555 26.5024 26.6777 27.0895 27.2909 27.5931 27.8477 27.9986 28.1478 28.2779 28.3859 28.5009 28.7801 29.0244 29.0641 29.1657 29.4704 29.5925 29.7484 30.0802 30.1582 30.4153 30.6154 30.7236 31.0587 31.1287 31.1858 31.5971 31.6781 31.7770 32.2151 32.4086 32.7174 32.8803 32.9597 33.2014 33.5589 33.7035 33.8433 34.0301 34.1256 34.6052 34.8052 35.1124 35.3396 35.4389 35.6964 35.9690 36.0932 36.2190 36.3830 36.6152 36.9186 37.1975 37.3607 37.6000 37.6460 37.8571 37.9226 38.1603 38.3872 38.6776 38.7202 38.8651 39.0613 39.2380 39.6753 39.7855 39.9642 40.0021 40.3131 40.4812 40.6574 40.8591 41.3280 41.5539 41.5643 41.7724 42.1764 42.3570 42.5340 42.5981 42.9325 43.0303 43.3661 43.4149 43.5866 43.6728 43.9286 44.1144 44.2444 44.3385 44.5048 44.7207 44.7850 45.0818 45.1937 45.6063 45.6970 45.9253 46.2127 46.4744 46.6632 46.8377 46.9852 47.4149 47.6629 47.8353 47.9955 48.3640 48.4540 48.7119 48.8492 49.3390 49.4387 49.5470 49.9810 50.1410 50.3048 50.4604 50.8781 50.9798 51.1627 51.2074 51.6985 51.8808 51.9854 52.3349 52.4398 52.7544 52.9681 53.0517 53.3453 53.5941 54.1654 54.5255 54.8112 55.1385 55.2033 55.4276 55.8615 56.0927 56.4443 56.8986 57.0290 57.3545 57.5004 57.9005 58.0472 58.2622 58.4992 58.7606 58.8473 59.0401 59.3431 59.5830 59.7467 59.8040 60.1984 60.6217 60.7807 61.1251 61.4242 61.6559 61.9309 62.1252 62.5221 62.7039 62.9715 63.2353 63.6783 63.7512 64.1253 64.2072 64.4431 64.7043 64.8673 65.0814 65.3909 65.4247 65.6855 65.9339 65.9988 66.5282 66.6259 66.7639 66.9285 67.2758 67.8455 68.0601 68.3511 68.6787 69.7551 69.8212 70.3315 70.7272 71.4675 71.8322 72.1022 72.4173 73.1120 73.3649 73.7706 73.8911 74.0631 74.2638 74.7946 75.1414 75.3613 75.7406 75.9643 76.1321 76.3489 76.5535 76.9211 77.1599 77.3580 77.7792 78.1187 78.3658 78.4966 78.8905 78.9497 79.2141 79.3851 79.7011 79.7839 79.8209 80.0609 80.1732 80.2293 80.4599 80.6759 80.8020 81.0048 81.3634 81.4055 81.6388 81.8790 81.9588 82.1284 82.4945 82.5048 82.6257 82.8822 83.1304 83.1685 83.4971 83.7138 83.7645 83.9184 84.0114 84.3434 84.3655 84.4753 84.7994 85.0960 85.1388 85.3925 85.6918 85.8263 86.1513 86.2728 86.3415 86.6941 86.7961 87.2340 87.2838 87.5353 87.9322 88.1983 88.4482 88.5615 88.7757 88.9618 88.9892 89.3504 89.5250 89.7056 89.9249 90.0623 90.2136 90.2989 90.5354 90.5704 90.6637 90.7372 91.0152 91.2172 91.5759 91.6546 92.0092 92.0272 92.2079 92.5604 92.6977 92.8717 93.0530 93.1489 93.2965 93.5188 93.9351 94.1951 94.4726 94.7669 94.9988 95.1955 95.2218 95.7057 95.8002 96.1125 96.3770 96.5645 96.6634 96.8333 96.9860 97.2657 97.5295 97.7380 97.8621 98.2005 98.3265 98.7437 98.8776 99.0350 99.3131 99.5698 99.9883 99.9928 100.4627 100.8184 100.9831 101.3500 101.5117 101.6771 102.0411 102.1486 102.5100 103.0795 103.2336 103.3554 103.3949 103.6745 103.7877 103.9459 104.1132 104.4085 104.5676 104.9050 104.9289 105.0279 105.3588 105.6423 105.7298 106.2408 106.2664 106.4895 106.5886 106.9057 107.1999 107.3517 107.5393 107.7275 107.9395 108.3207 108.4891 108.6830 109.0301 109.1778 109.6080 109.7062 109.7819 110.0603 110.1792 110.5124 110.7117 110.8278 111.1896 111.3862 111.5227 111.7918 112.1032 112.4180 112.5174 112.8489 113.1388 113.4845 113.6162 113.7610 114.1849 114.4460 114.6609 114.9067 115.0936 115.4297 115.7609 116.0058 116.3070 116.4550 116.6131 117.0910 117.2422 117.5104 117.7195 117.9748 118.0366 118.1092 118.6147 119.0320 119.1036 119.4390 119.7064 119.9761 120.4227 120.4692 120.9123 120.9768 121.4310 121.6395 121.9280 122.1786 122.4963 122.9876 123.3008 123.4181 123.5522 123.9237 124.1489 124.5168 124.7866 125.2195 125.7715 126.5161 126.6370 127.1922 127.5135 127.8359 128.2481 128.3735 129.0262 129.4190 129.5969 130.3863 130.4631 130.5532 130.8230 131.4165 131.7177 131.9767 132.1137 132.4278 132.9288 133.2383 133.6656 134.0697 134.3156 134.5156 134.8362 135.0191 135.4076 135.5017 135.8179 136.0791 136.4213 136.7746 137.0880 137.4447 138.0016 138.1468 138.7513 138.8632 139.4086 139.8875 140.3630 140.6140 141.2326 141.4754 141.8311 142.6674 142.8137 142.9909 143.2263 143.3830 143.7865 144.1415 144.3374 145.0013 145.5263 146.2332 146.3341 146.3891 146.9682 147.0971 147.6875 148.1480 148.6103 149.0017 149.6271 150.1013 150.4250 150.6432 150.8794 151.1409 151.4636 151.8364 152.2263 152.5891 153.0772 153.5647 153.7249 154.0704 154.3905 155.2542 155.3207 155.5726 155.9771 156.8777 157.0412 157.3550 158.1002 158.6419 158.9865 159.6605 160.8260 161.6883 162.1533 163.9203 164.2713 165.1273 165.9834 167.9512 169.1738 169.7700 171.3627 173.0653 174.4377 175.4419 175.9502 177.1059 186.2196 189.0271 191.8404 195.4993 203.6757 207.7365 221.4185 222.6349 222.8090 223.2581 223.7514 224.2198 227.1447 227.7689 228.9923 230.1795 294.6686 295.1929 297.2218 299.3361 312.2233 313.0145 611.0680 622.5274 625.1669 630.0485 631.7286 633.7544 634.9869 635.7627 637.7542 643.4020 645.5474 646.1020 646.5231 651.6772 712.5925 715.4570 882.9028 906.1509 1214.2773 -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 -0.079296 -0.084196 -0.363685 -0.034797 -0.402067 0.212833 -0.132245 0.046099 -0.041600 -0.189365 -0.127575 0.052696 0.064870 -0.124100 -0.159763 0.092742 -0.154094 -0.201673 -0.256997 0.111662 0.132303 0.138370 0.149390 0.166533 0.153942 0.111392 0.102057 0.125414 0.146513 0.161668 0.136271 0.131154 0.115544 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 17.0793 17.0842 8.3637 7.0348 7.4021 5.7872 6.1322 5.9539 6.0416 6.1894 6.1276 5.9473 5.9351 6.1241 6.1598 5.9073 6.1541 6.2017 6.2570 0.8883 0.8677 0.8616 0.8506 0.8335 0.8461 0.8886 0.8979 0.8746 0.8535 0.8383 0.8637 0.8688 0.8845 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 -0.0793 -0.0842 -0.3637 -0.0348 -0.4021 0.2128 -0.1322 0.0461 -0.0416 -0.1894 -0.1276 0.0527 0.0649 -0.1241 -0.1598 0.0927 -0.1541 -0.2017 -0.2570 0.1117 0.1323 0.1384 0.1494 0.1665 0.1539 0.1114 0.1021 0.1254 0.1465 0.1617 0.1363 0.1312 0.1155 1.2520 1.2195 1.9487 3.2866 3.1075 3.7460 3.8103 3.4077 4.0162 3.9773 3.9195 4.0220 3.8331 4.0399 4.0226 3.8694 4.0492 3.8530 3.9523 1.0070 1.0109 1.0078 1.0200 1.0049 1.0028 0.9811 1.0047 1.0195 1.0051 1.0028 1.0028 1.0023 1.0116 1.2520 1.2195 1.9487 3.2866 3.1075 3.7460 3.8103 3.4077 4.0162 3.9773 3.9195 4.0220 3.8331 4.0399 4.0226 3.8694 4.0492 3.8530 3.9523 1.0070 1.0109 1.0078 1.0200 1.0049 1.0028 0.9811 1.0047 1.0195 1.0051 1.0028 1.0028 1.0023 1.0116 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.1000 1.0103 0.9910 0.8814 0.8599 1.1525 1.2534 1.6796 1.3673 0.8726 0.8424 1.0464 1.0173 0.9899 1.3064 1.3064 1.4338 1.4756 0.9752 1.6645 0.9622 0.9605 0.9590 0.9712 0.9825 1.3849 0.9641 1.3776 0.9776 0.9719 1.9120 0.9721 0.9955 0.9979 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 -0.016327798 -1647.124161540862 -21.60285 23.39921 1.79636 18.71395 -17.64453 1.06942 3.89854 -3.23241 0.66613 2.19415 5.57709