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 Cl Cl Cl Cl O O N N N N 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 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/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 1244 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 220 Dim 944 ENuc 2981.7906156079 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 4.456e-05 Time for diagonalization 0.335 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.265 sec Total time needed 0.602 sec 17 17 17 17 17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/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" 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/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! ( 0.4s) GEPOL surface points 1316 GEPOL Volume 3114.2514 GEPOL Surface-area 1380.5221 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -3520.31258509 2981.79061561 -6502.10320070 -10786.47849563 4284.37529493 -0.03708781 -7033.42286165 3513.11027657 2.00205012 110.000223384919 110.000223384919 220.000446769837 -198.304945654575 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.8640 -2765.8608 -2765.7534 -2765.7529 -2765.7477 -2765.7473 -522.9297 -522.9263 -393.5149 -393.5087 -392.6976 -392.6940 -285.0218 -285.0217 -282.6774 -282.6740 -282.3433 -282.3431 -280.3268 -280.3196 -280.2987 -280.2940 -261.1754 -261.1722 -261.0595 -261.0588 -261.0568 -261.0565 -200.0234 -200.0202 -199.9121 -199.9115 -199.9070 -199.9067 -199.7684 -199.7650 -199.7644 -199.7612 -199.6533 -199.6526 -199.6472 -199.6469 -199.6463 -199.6459 -199.6439 -199.6432 -31.9857 -31.9800 -30.3133 -30.0864 -29.0324 -28.7394 -28.4107 -27.7976 -26.1510 -26.1463 -26.0631 -26.0504 -24.2535 -24.2339 -23.1942 -21.3448 -20.9633 -20.1687 -20.1557 -19.5496 -19.1039 -18.6626 -18.2308 -17.5874 -17.1852 -16.7841 -16.7066 -16.6277 -16.2290 -16.1718 -15.5798 -15.5034 -15.3682 -15.3287 -14.8385 -14.7819 -14.6533 -14.3463 -14.1092 -14.0074 -13.7370 -13.7289 -12.9237 -12.8726 -12.4946 -12.4587 -12.4051 -12.2382 -12.2139 -12.0503 -11.7843 -11.5815 -11.5123 -11.4182 -11.3340 -11.2407 -11.0005 -10.9536 -10.4461 -10.3103 -10.2290 -10.1733 -9.0270 -8.8515 1.4084 1.4173 2.1292 2.1780 2.3015 2.3102 2.8662 2.8691 3.3752 3.3984 3.7809 3.8901 4.2945 4.5431 4.7086 4.8864 5.0905 5.1729 5.2836 5.4269 5.6772 5.7185 5.8534 5.8839 6.1014 6.1816 6.4880 6.6517 6.6827 6.9304 7.3246 7.3451 7.4658 7.5293 7.7835 7.9220 8.0342 8.1376 8.2934 8.4114 8.4148 8.4504 8.9844 9.0083 9.2182 9.2691 9.2723 9.3688 9.4640 9.5100 9.6755 9.8115 9.9744 9.9900 10.1240 10.3147 10.4761 10.5984 10.8129 10.8469 10.9986 11.1323 11.1577 11.2685 11.3906 11.5623 11.6190 11.7411 11.7766 11.9043 11.9435 12.1257 12.2161 12.2499 12.3375 12.3957 12.4404 12.5721 12.6628 12.7064 12.7723 13.0158 13.0660 13.2701 13.3931 13.4316 13.5200 13.5381 13.7994 13.8892 14.0042 14.1825 14.1849 14.3012 14.5617 14.5937 14.7390 14.8234 14.8567 14.9535 15.0748 15.1789 15.4535 15.6163 15.6396 15.7713 15.9206 16.1057 16.1932 16.5180 16.5316 16.6626 16.6732 16.7861 16.8017 16.9814 17.0811 17.1809 17.4755 17.6636 18.0747 18.1596 18.5735 18.6984 18.7485 18.8199 19.0159 19.0722 19.4247 19.4297 19.5323 19.7805 19.9964 20.1871 20.1969 20.2995 20.4386 20.6288 20.9663 21.2885 21.3197 21.4661 21.4959 21.6303 21.9976 22.1027 22.1562 22.3827 22.3889 22.5400 22.5713 23.0656 23.2699 23.4422 23.4729 23.5387 23.7995 23.9090 24.2502 24.3459 24.5200 24.5916 24.9362 24.9371 25.1684 25.3596 25.7076 25.8337 25.9077 26.3437 26.3741 26.8290 26.8373 27.3148 27.5022 27.8708 28.1402 28.3000 28.5981 28.6107 28.7818 29.1685 29.8406 30.1010 30.1574 30.2797 30.3935 30.7459 30.8527 30.9734 31.1691 31.2251 31.5560 31.7019 31.7474 31.9709 32.2653 32.3064 32.4530 32.8270 32.9237 33.0757 33.0903 33.3610 33.7142 33.8158 34.1421 34.2915 34.3924 34.4722 34.5824 34.7517 34.9233 35.0285 35.7091 35.8899 35.9959 36.1674 36.2273 36.2606 36.4296 36.5554 36.9260 36.9359 37.2617 37.5410 37.7956 37.9599 38.0602 38.3231 38.6706 38.9077 39.0991 39.1071 39.6252 39.7062 39.9732 40.0785 40.4164 40.5659 40.9550 41.1113 41.2473 41.4988 41.6879 41.6977 41.9348 42.1395 42.1441 42.2447 42.4638 42.6595 42.7152 43.1241 43.3821 43.4182 43.6476 44.0765 44.0839 44.3162 44.4237 44.7248 44.7548 44.9791 45.0864 45.4486 45.5237 46.4770 46.7203 46.8880 46.8998 47.5332 47.5410 47.7117 47.7648 48.2356 48.2509 48.6593 49.3120 49.3756 49.5746 49.7019 49.9364 50.0046 50.0831 50.1357 50.1681 50.5377 50.5935 50.8258 50.9834 51.0028 51.0089 51.3815 51.3990 51.5686 51.7179 51.7855 52.2626 52.3668 52.3969 52.5830 52.5883 52.8053 52.9431 52.9500 53.0905 53.1252 53.3417 53.4510 53.5792 53.9953 54.4346 54.6496 54.6974 54.9070 55.0828 55.1612 55.2464 55.2725 55.5571 55.8742 55.9127 56.1537 56.2709 56.4350 56.4733 56.7644 56.7999 56.9732 57.1954 57.2307 57.3546 57.4354 57.8103 57.9004 58.0802 58.1244 58.2994 58.4047 58.5680 58.8726 58.9250 59.3093 59.4082 59.5006 59.6634 59.7182 59.8061 59.9306 60.1278 60.1913 60.3174 60.4039 60.8492 60.8729 61.0687 61.2797 61.3716 61.5060 61.7544 61.9603 62.0580 62.1541 62.2322 62.2405 62.4112 62.4776 62.7053 62.9861 63.0927 63.2113 63.3155 63.3772 63.4927 63.6007 63.8606 63.9312 64.0251 64.3386 64.3808 64.5895 64.6733 64.7576 64.7898 65.0335 65.1497 65.3601 65.5438 65.6915 65.8336 65.9333 65.9656 66.7771 66.8666 67.0020 67.2654 67.5531 67.5629 67.8029 68.6232 69.0386 69.7184 69.8373 70.1959 70.3271 70.8439 71.5153 71.7903 72.1451 72.3032 72.5757 72.9584 72.9891 73.5330 73.5454 74.3112 74.7408 74.8561 74.8856 74.9576 75.5178 75.5423 75.9152 75.9349 76.5324 76.6603 77.1427 77.9002 78.1330 78.1894 78.3237 78.3454 78.8351 79.0400 79.1025 79.6029 79.6885 79.7712 79.9680 80.5819 80.9532 81.0163 81.2220 81.7285 81.7833 81.8868 82.2397 82.4297 82.5278 82.8114 83.4509 83.4639 83.6695 83.7734 83.9361 84.0664 84.4393 84.5733 84.6444 84.9730 84.9864 85.1942 85.2245 85.3970 85.5242 85.8021 85.8635 85.9837 85.9973 86.1624 86.9485 87.3039 87.4674 87.6677 87.9849 88.1100 88.2818 88.3446 88.5081 88.6720 89.1791 89.4698 89.5863 89.7338 90.1274 90.2358 90.4996 90.9747 91.0008 91.1576 91.2054 91.4687 91.5242 92.0505 92.3106 92.6031 92.8996 93.3122 93.3876 93.4303 93.7402 93.8572 94.2310 94.8197 94.8804 94.9204 95.0904 95.2324 95.5994 95.7238 95.9035 96.1080 96.4181 96.8375 96.9746 97.1497 97.4636 97.5599 97.7943 98.4860 98.5746 98.7829 99.1237 99.2945 99.3632 99.4368 99.4876 99.7838 100.1893 100.3196 100.5570 100.7655 100.8474 101.4399 101.5578 101.7132 101.7298 102.0783 102.1547 102.3811 102.8083 103.2113 103.5122 103.6922 103.7126 103.7607 104.0267 104.1717 104.5283 104.6561 104.7220 105.0294 105.1609 105.2667 105.7345 106.1856 106.2066 106.9469 107.1797 107.3066 107.5002 107.9246 108.3248 108.3417 108.6009 108.9277 109.0772 109.5385 109.7078 109.8015 110.1310 110.2397 110.3522 110.7133 110.9924 110.9947 111.0858 111.2743 111.8188 112.1161 112.3133 112.5895 112.6722 113.0350 113.2849 113.6294 113.8115 114.0518 114.1119 114.2898 114.5037 114.5748 114.7107 115.1738 115.2340 115.4412 115.7841 115.9653 116.3456 116.6308 116.9475 117.1854 117.3491 117.5912 117.7961 117.9505 118.7438 118.7501 118.8763 119.3952 119.4142 119.5127 119.8442 120.2936 120.4371 120.8068 120.8977 121.0973 121.7005 121.9966 122.3314 122.5010 122.5422 123.2578 123.5614 123.7985 124.1736 124.3913 124.7347 125.2947 125.9526 126.2342 126.7417 127.3825 128.1187 128.1641 128.9713 129.0476 129.5873 129.7837 129.9297 130.2822 130.6562 130.7839 131.4897 131.7132 131.9553 132.8490 132.9853 133.4239 133.8620 133.9219 134.4372 134.7022 134.7858 135.1998 135.2969 136.3342 136.5117 136.6605 137.0633 137.4659 137.8222 138.3171 138.3410 138.9436 138.9660 139.6849 139.9897 140.0484 140.8720 140.9809 141.2354 141.6735 141.9136 142.2141 143.0049 143.5619 143.7729 143.9613 144.6499 144.6654 144.9824 145.0332 145.2246 145.5676 145.9275 146.1974 146.2744 146.8033 147.6868 148.0715 148.8239 148.9731 149.2647 149.5137 149.5665 150.6353 150.6443 150.7551 150.7711 151.2344 151.7748 152.3877 152.8999 153.4316 153.6130 153.9172 154.0089 154.1611 154.5986 154.8405 155.1972 155.4285 155.7524 155.9952 156.4098 156.6609 157.1734 157.4128 158.4511 158.7884 158.8130 159.2311 160.3007 160.3993 160.6730 161.0425 161.2191 161.4956 163.1386 163.2861 163.5987 163.8176 163.9641 166.1462 166.4323 167.5682 167.8445 168.9970 169.9222 170.2846 170.3241 171.7397 172.3862 173.9313 173.9592 176.8711 176.8798 178.0462 178.0765 181.4553 181.5287 182.3558 182.3684 187.9506 187.9786 192.2055 192.2087 195.5354 195.5611 199.3943 199.4298 221.4722 221.5728 221.6601 221.6802 222.3132 222.3594 222.7067 222.8317 223.4096 223.4386 224.3596 224.3983 224.4868 224.5000 224.8597 224.8780 225.8496 225.9111 225.9840 226.0043 226.3711 226.4394 226.8892 226.9792 227.7164 227.8370 228.7688 228.8498 229.0823 229.1112 294.7562 294.7698 295.1917 295.2037 295.7877 296.0254 296.9711 297.0276 297.2785 297.4149 298.1323 298.2463 310.4196 310.4538 310.9462 311.3165 312.0424 312.0493 599.4052 599.8103 635.1072 635.1781 640.9146 641.9826 644.7596 645.1462 646.2710 646.3063 697.9128 698.2838 700.1147 700.2626 701.9750 702.6613 900.2521 901.7191 902.9066 905.1530 1196.3364 1196.4961 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 Cl Cl Cl Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.061851 -0.037106 -0.051352 -0.062010 -0.051427 -0.036864 -0.487294 -0.487144 -0.140912 -0.139612 -0.223881 -0.224632 -0.106625 -0.104186 -0.104806 -0.105923 0.012556 0.011689 0.130560 0.130975 0.267398 0.267721 0.105589 0.084826 0.096627 0.084820 0.084964 0.095068 0.105101 0.085263 0.127680 0.128131 0.184926 0.184391 0.118623 0.118718 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 Cl Cl Cl Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H 17.0619 17.0371 17.0514 17.0620 17.0514 17.0369 8.4873 8.4871 7.1409 7.1396 7.2239 7.2246 6.1066 6.1042 6.1048 6.1059 5.9874 5.9883 5.8694 5.8690 5.7326 5.7323 0.8944 0.9152 0.9034 0.9152 0.9150 0.9049 0.8949 0.9147 0.8723 0.8719 0.8151 0.8156 0.8814 0.8813 17.0000 17.0000 17.0000 17.0000 17.0000 17.0000 8.0000 8.0000 7.0000 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 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 -0.0619 -0.0371 -0.0514 -0.0620 -0.0514 -0.0369 -0.4873 -0.4871 -0.1409 -0.1396 -0.2239 -0.2246 -0.1066 -0.1042 -0.1048 -0.1059 0.0126 0.0117 0.1306 0.1310 0.2674 0.2677 0.1056 0.0848 0.0966 0.0848 0.0850 0.0951 0.1051 0.0853 0.1277 0.1281 0.1849 0.1844 0.1186 0.1187 1.2438 1.2708 1.2465 1.2438 1.2464 1.2710 2.0002 2.0003 2.8607 2.8601 3.0944 3.0938 3.9249 4.0184 4.0167 3.9244 4.0392 4.0391 4.5016 4.5012 4.1607 4.1600 1.0252 1.0239 1.0075 1.0180 1.0179 1.0079 1.0253 1.0238 1.0524 1.0519 1.0090 1.0097 0.9957 0.9957 1.2438 1.2708 1.2465 1.2438 1.2464 1.2710 2.0002 2.0003 2.8607 2.8601 3.0944 3.0938 3.9249 4.0184 4.0167 3.9244 4.0392 4.0391 4.5016 4.5012 4.1607 4.1600 1.0252 1.0239 1.0075 1.0180 1.0179 1.0079 1.0253 1.0238 1.0524 1.0519 1.0090 1.0097 0.9957 0.9957 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0962 1.1964 1.1635 1.0956 1.1636 1.1966 1.8849 1.8850 0.9576 0.9044 1.0284 0.9043 0.9574 1.0283 0.8521 1.2389 0.9508 0.8511 1.2383 0.9514 0.9746 0.9792 0.9839 0.9988 0.9832 0.9746 0.9829 0.9988 0.9795 0.9835 0.9872 0.9916 0.9872 0.9916 0.9834 0.9833 0 18 1 18 2 18 3 19 4 19 5 19 6 20 7 21 8 13 8 15 8 16 9 12 9 14 9 17 10 16 10 20 10 32 11 17 11 21 11 33 12 13 12 22 12 23 13 26 13 27 14 15 14 24 14 25 15 28 15 29 16 18 16 30 17 19 17 31 20 34 21 35 -0.024535980 -3520.337121068429 -0.03210 0.02621 -0.00588 0.05499 -0.06489 -0.00990 -0.02600 0.02593 -0.00007 0.01151 0.02927