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 33 34 35 Cl Cl O O N 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 H 1 1 2 2 3 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 5 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/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 1198 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 883 ENuc 2067.4011976619 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 6.604e-06 Time for diagonalization 0.294 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.196 sec Total time needed 0.493 sec 17 17 8 8 7 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 1 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/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" 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/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 1354 GEPOL Volume 2356.9887 GEPOL Surface-area 1140.6561 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -1777.72480435 2067.40119766 -3845.12600201 -6548.93284383 2703.80684182 -0.02452521 -3550.54437596 1772.81957161 2.00276691 84.999993099001 84.999993099001 169.999986198002 -124.641501371316 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.4504 -2765.2941 -523.9967 -523.9397 -394.9441 -393.1598 -392.2711 -283.1342 -281.8232 -281.7238 -281.4014 -281.1723 -281.0478 -280.9652 -280.8386 -280.4603 -280.2693 -280.1752 -280.1242 -279.5029 -279.2204 -260.7509 -260.5986 -199.5858 -199.4367 -199.3559 -199.3470 -199.2065 -199.1875 -33.7202 -33.0957 -30.8262 -28.2378 -28.0966 -27.1836 -26.4469 -25.9190 -25.3132 -24.1529 -23.6408 -23.2292 -22.4856 -20.9634 -20.5143 -20.2548 -19.9664 -19.4785 -19.0866 -18.9359 -17.9446 -17.4179 -16.9222 -16.6660 -16.3935 -15.9419 -15.8099 -15.4556 -15.1204 -14.9424 -14.6237 -14.5479 -14.2972 -14.2771 -14.0763 -13.9346 -13.7576 -13.2710 -12.8393 -12.7876 -12.5823 -12.5098 -12.4476 -12.0213 -11.8621 -11.5018 -11.3998 -11.3284 -11.1859 -10.7750 -10.5615 -10.2816 -10.1018 -9.7856 -9.4919 -9.0907 1.0592 1.1918 2.1969 2.6290 3.3585 3.4405 3.6672 3.8032 3.9362 4.1781 4.4826 4.5887 4.6514 4.7849 5.0061 5.0295 5.1317 5.2388 5.3045 5.4827 5.7053 5.8189 5.9292 6.0419 6.2441 6.4491 6.4999 6.6130 6.7354 6.8229 7.0970 7.4130 7.5392 7.7909 7.8767 7.9659 8.0683 8.2041 8.3478 8.5090 8.6346 8.7447 8.8343 8.9214 8.9929 9.1260 9.2280 9.3444 9.5018 9.7420 9.8541 10.0365 10.3349 10.4046 10.5380 10.6350 10.7908 10.8279 10.9823 11.1423 11.2039 11.4043 11.7281 11.7531 11.9300 12.0435 12.1727 12.2024 12.3520 12.5411 12.5755 12.6424 12.7969 12.9362 13.0226 13.1063 13.2674 13.3614 13.4998 13.5249 13.5981 13.7955 13.8799 13.9857 14.0628 14.1297 14.2517 14.3536 14.5050 14.6069 14.6571 14.7138 14.8594 15.0845 15.2962 15.3472 15.5036 15.5733 15.7581 15.7951 15.9855 16.1651 16.2552 16.3230 16.3871 16.5972 16.9145 17.0243 17.1146 17.4202 17.6033 17.7140 17.8051 17.9243 18.0152 18.2382 18.3855 18.5543 18.7973 18.9586 19.2149 19.4463 19.6085 19.7014 19.8778 20.2115 20.3429 20.5847 20.7899 20.8654 21.0688 21.1634 21.3415 21.6504 21.8549 22.0641 22.1164 22.3223 22.5704 22.7521 22.8118 23.1029 23.1860 23.3951 23.5531 23.6139 23.7527 23.9843 24.2207 24.3179 24.4880 24.6345 25.0945 25.2418 25.3280 25.4054 25.7556 25.9029 26.1198 26.5789 26.8032 26.8758 27.0246 27.1483 27.4781 27.8367 27.9111 28.1311 28.2961 28.3917 28.5564 28.8213 28.9280 29.0223 29.1726 29.2746 29.4846 29.6909 29.8588 30.1080 30.1645 30.4469 30.5489 30.8224 31.0943 31.2105 31.2400 31.4554 31.6635 31.9410 31.9667 32.2008 32.5523 32.6599 32.7527 33.2288 33.4385 33.6257 33.7657 34.0540 34.1419 34.3129 34.5406 34.6563 34.8001 35.2611 35.4172 35.7373 35.9090 35.9585 36.1900 36.2894 36.4996 36.6203 36.9442 37.2147 37.4173 37.6197 37.7323 37.8081 37.9435 38.0709 38.1425 38.4820 38.6080 38.8629 39.2415 39.4843 39.5567 39.8349 39.8720 40.1258 40.2548 40.3816 40.6249 40.9492 40.9895 41.1642 41.3649 41.6306 41.7812 41.9075 42.0139 42.1414 42.3934 42.4580 42.7378 42.9227 42.9442 43.0992 43.3430 43.4247 43.5525 43.6950 43.8721 44.1236 44.5944 44.7405 44.9158 45.1839 45.3460 45.4373 45.6350 45.8116 45.9671 46.2509 46.3557 46.5938 46.8150 46.9540 47.1292 47.2323 47.3460 47.5084 47.7516 48.0440 48.3020 48.4770 48.5312 49.0677 49.2388 49.3132 49.6470 49.6985 50.1243 50.4618 50.5849 51.1950 51.2470 51.3178 51.7153 51.8298 52.0698 52.2087 52.3206 52.5253 52.6921 52.8429 53.0672 53.4397 53.7632 54.1331 54.4346 54.7943 54.9536 55.3690 55.3905 55.5890 55.7514 56.2403 56.3745 56.5579 56.7936 56.9156 57.4964 57.5990 58.1968 58.2990 58.5934 58.6866 58.7245 59.0744 59.3457 59.3896 59.5346 59.7631 59.9449 60.0408 60.1549 60.3443 60.8550 60.9367 61.2411 61.3343 61.4816 61.7016 61.8828 62.6083 62.7798 62.9616 63.2272 63.4220 64.0233 64.3888 64.5227 64.7110 64.8315 65.2909 65.4038 65.5703 65.7936 66.1022 66.1959 66.4567 66.6817 66.8017 66.8087 67.0783 67.3942 67.7000 68.1452 68.2764 68.6571 68.9995 69.0961 69.2175 69.8437 70.0600 70.3100 70.7777 70.9604 71.7867 71.9448 72.2510 72.8960 73.1585 73.7496 73.7905 73.9873 74.1530 74.2642 74.4701 74.7365 74.9107 75.5635 75.7799 75.8830 76.0940 76.4750 76.5782 77.0433 77.1830 77.9380 78.0280 78.3849 78.4442 78.5933 78.6145 79.0305 79.2260 79.5328 79.6631 79.7774 80.1049 80.1461 80.3333 80.4252 80.7898 80.8815 81.2735 81.4004 81.4869 81.6078 81.7390 81.9467 82.0836 82.1878 82.6147 82.6956 82.9065 83.0987 83.3570 83.5125 83.5775 83.6615 83.7229 84.0115 84.1738 84.2476 84.5135 84.6292 84.9479 85.0811 85.3501 85.5383 85.6379 85.9587 86.2439 86.3140 86.4599 86.8279 86.9673 87.1642 87.2898 87.5765 87.7851 87.9303 88.0202 88.2934 88.3500 88.6055 88.7355 88.8371 89.0922 89.2813 89.3635 89.5162 89.7932 89.9201 90.1579 90.3113 90.3699 90.6054 90.7583 90.9558 91.1174 91.2768 91.3851 91.6324 91.9060 92.0628 92.1429 92.4953 92.6419 92.9220 93.2501 93.3678 93.6991 93.8266 94.0169 94.1195 94.3558 94.5704 94.8091 94.8772 95.2728 95.4743 95.5728 95.7417 95.8798 96.4078 96.7137 96.8189 96.9649 97.0233 97.4255 97.6045 97.8282 98.0170 98.1555 98.4817 98.7453 98.9639 99.1521 99.2915 99.5605 99.7691 99.9371 100.0374 100.3331 100.6020 100.7328 100.8912 101.1390 101.3363 101.4378 101.6371 101.9023 102.2390 102.4225 102.7398 102.7995 103.1193 103.2197 103.5600 103.6675 103.7884 104.0718 104.2593 104.4083 104.6393 104.8187 104.9551 105.2765 105.3924 105.8757 106.0667 106.3187 106.3957 106.7201 106.8224 106.8977 107.3198 107.5048 107.7214 107.8311 108.0021 108.1213 108.3481 108.5118 108.7785 109.1077 109.1695 109.4123 109.4917 109.7109 109.8674 110.2165 110.3941 110.7214 110.9902 111.1438 111.3632 111.4719 111.8269 111.9027 112.1463 112.2599 112.4687 112.8069 112.9453 113.2137 113.4172 113.7614 113.9732 114.1733 114.1876 114.4449 114.7725 115.0214 115.1126 115.5901 115.7509 115.9951 116.1082 116.3635 116.6577 116.8725 116.8954 117.1240 117.3254 117.6185 117.8909 118.0568 118.2405 118.5633 118.9630 119.3710 119.5542 119.7239 119.9527 120.1024 120.2875 120.4398 120.7021 120.8894 121.4467 121.5625 121.9613 122.2097 122.4318 122.4867 122.7957 123.1805 123.3648 123.9085 124.0497 124.5408 124.9983 125.1916 125.5950 126.6187 126.7792 126.8511 126.9351 127.5122 127.9025 128.5584 128.6420 128.9017 129.3697 129.6519 130.1818 130.4691 130.7697 130.9871 131.2988 131.8474 131.9577 132.2030 132.3066 132.4600 132.7922 133.2209 133.5270 133.7476 133.8567 133.9235 134.3785 134.6840 134.9029 135.3272 135.4461 135.5535 135.7244 135.9073 136.1576 136.5750 137.0965 137.2657 137.4872 137.5504 137.9453 138.0834 138.3428 138.4228 138.8754 139.4362 139.6805 139.9172 140.0331 140.9919 141.3028 141.7633 141.8756 142.6232 142.6980 142.9615 143.2760 143.4628 143.7210 144.1593 144.8017 145.0039 145.7868 146.0751 146.3003 146.4816 146.6052 147.0106 147.2555 147.6267 148.0117 148.5671 148.6347 148.7415 149.0062 149.1804 149.6648 149.7648 150.4733 150.8602 151.1711 151.5949 151.7013 152.5148 152.7706 152.8663 153.1851 153.5829 153.9410 154.1015 154.3340 154.7813 155.1515 156.0353 156.2809 156.5065 156.6572 157.1662 157.3142 157.7225 157.8434 157.9706 158.4679 158.8197 159.0426 159.4755 159.7077 159.9501 160.3695 161.2568 161.6331 162.2472 164.4938 165.2587 166.1307 166.8932 167.9097 168.9420 169.8664 170.6595 172.2980 172.7418 173.7272 174.8655 175.7947 177.1589 178.7558 183.5977 188.3341 189.2461 190.5077 193.2119 195.1008 196.6694 197.2848 201.0426 205.5229 206.6635 208.1479 221.4703 222.8544 223.3010 223.7916 224.6706 225.6320 227.3373 228.4519 229.2481 230.8226 294.7300 297.1072 297.3193 300.8286 312.3925 313.8741 612.9464 622.9259 627.9513 632.5232 633.2372 634.4288 635.8207 639.5492 640.7489 641.1627 643.3944 646.0667 649.1086 651.9280 712.9081 718.6148 878.9689 884.0279 902.3481 1214.2498 1219.1856 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 33 34 35 Cl Cl O O N 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 H -0.073117 -0.083857 -0.365558 -0.388635 0.096884 -0.345262 -0.398531 0.590941 0.118027 0.007371 -0.059440 -0.051480 -0.111999 -0.272822 -0.071800 -0.202863 -0.106882 -0.167813 0.062823 0.094038 0.058685 0.083892 0.096974 0.100011 0.129228 0.123800 0.070951 0.064491 0.079609 0.095975 0.086695 0.145269 0.119548 0.145879 0.168674 0.160293 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 Cl Cl O O N 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 H 17.0731 17.0839 8.3656 8.3886 6.9031 7.3453 7.3985 5.4091 5.8820 5.9926 6.0594 6.0515 6.1120 6.2728 6.0718 6.2029 6.1069 6.1678 5.9372 5.9060 5.9413 0.9161 0.9030 0.9000 0.8708 0.8762 0.9290 0.9355 0.9204 0.9040 0.9133 0.8547 0.8805 0.8541 0.8313 0.8397 17.0000 17.0000 8.0000 8.0000 7.0000 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 1.0000 -0.0731 -0.0839 -0.3656 -0.3886 0.0969 -0.3453 -0.3985 0.5909 0.1180 0.0074 -0.0594 -0.0515 -0.1120 -0.2728 -0.0718 -0.2029 -0.1069 -0.1678 0.0628 0.0940 0.0587 0.0839 0.0970 0.1000 0.1292 0.1238 0.0710 0.0645 0.0796 0.0960 0.0867 0.1453 0.1195 0.1459 0.1687 0.1603 1.2415 1.2207 2.0163 1.9782 3.3656 2.8670 3.0282 3.8333 3.8547 3.9135 3.8381 3.5201 3.9397 3.9444 3.9853 4.0216 4.0306 4.0182 4.0752 3.8806 4.0521 1.0034 0.9973 0.9940 1.0123 1.0199 1.0119 1.0133 1.0035 1.0030 1.0012 1.0244 1.0257 1.0058 0.9994 0.9962 1.2415 1.2207 2.0163 1.9782 3.3656 2.8670 3.0282 3.8333 3.8547 3.9135 3.8381 3.5201 3.9397 3.9444 3.9853 4.0216 4.0306 4.0182 4.0752 3.8806 4.0521 1.0034 0.9973 0.9940 1.0123 1.0199 1.0119 1.0133 1.0035 1.0030 1.0012 1.0244 1.0257 1.0058 0.9994 0.9962 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0768 1.0088 1.0234 0.9231 0.9751 0.9428 1.0494 0.8738 1.3439 1.6332 1.5933 1.3742 0.8979 0.9033 0.9236 0.9526 1.0050 0.9862 0.9927 0.9970 0.9978 1.2483 1.3204 0.9392 1.0000 0.9991 0.9895 0.9943 0.9906 1.4149 1.4834 0.9714 1.3930 0.9671 1.3731 0.9776 0.9587 0.9650 0 14 1 19 2 7 2 8 3 7 3 9 4 5 4 10 4 18 5 20 6 18 6 20 7 10 7 11 8 9 8 12 8 21 9 22 9 23 10 24 10 25 11 14 11 15 12 13 12 26 12 27 13 28 13 29 13 30 14 16 15 17 15 31 16 19 16 32 17 19 17 33 18 34 20 35 -0.021021418 -1777.745825769265 -31.73766 29.81717 -1.92049 -6.04504 4.26201 -1.78303 4.65202 -4.01825 0.63377 2.69613 6.85302