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 3060.7987123422 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 4.466e-05 Time for diagonalization 1.212 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 20.932 sec Total time needed 22.160 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! ( 0.9s) GEPOL surface points 1284 GEPOL Volume 3078.7009 GEPOL Surface-area 1327.1757 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 12.5s) Overall time for CPCM initialization 13.4s -3520.30701683 3060.79871234 -6581.10572917 -10944.68751917 4363.58179000 -0.03835802 -7033.40982933 3513.10281250 2.00205067 110.000245863374 110.000245863374 220.000491726749 -198.310656715314 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 -2765.8338 -2765.8295 -2765.8209 -2765.7371 -2765.7233 -2765.7216 -522.9712 -522.8899 -393.5570 -393.4684 -392.6989 -392.6151 -284.9572 -284.8980 -282.6927 -282.6360 -282.4056 -282.3789 -280.3871 -280.3573 -280.2678 -280.2449 -261.1451 -261.1391 -261.1300 -261.0458 -261.0314 -261.0284 -199.9928 -199.9864 -199.9795 -199.8944 -199.8809 -199.8798 -199.7381 -199.7348 -199.7326 -199.7293 -199.7222 -199.7184 -199.6383 -199.6352 -199.6227 -199.6213 -199.6211 -199.6151 -32.0144 -31.9435 -30.2888 -30.0520 -28.9584 -28.6832 -28.4329 -27.7918 -26.1450 -26.1279 -26.0565 -26.0242 -24.3069 -24.1049 -23.2334 -21.2163 -21.0671 -20.1687 -20.1450 -19.5015 -19.3415 -18.8797 -18.2175 -17.7493 -17.1084 -16.7266 -16.5948 -16.3084 -16.2689 -16.0008 -15.5994 -15.5471 -15.3202 -15.2722 -15.0143 -14.8363 -14.7362 -14.3253 -14.2129 -13.9572 -13.7217 -13.6795 -13.1455 -12.6810 -12.5052 -12.4497 -12.4374 -12.3053 -12.1893 -12.1799 -11.8404 -11.6797 -11.4705 -11.4186 -11.3768 -11.3183 -11.0075 -10.9890 -10.3283 -10.2688 -10.2269 -10.1854 -9.1683 -8.2552 1.3851 1.4607 2.1226 2.1687 2.3542 2.4809 2.7777 2.8618 3.2363 3.5454 3.6547 4.1003 4.1450 4.5741 4.8171 4.8507 5.0757 5.2218 5.3488 5.5034 5.6424 5.7537 5.8439 6.0631 6.1256 6.2198 6.4571 6.6748 6.7592 7.0711 7.1814 7.2414 7.3100 7.4699 7.6672 7.8784 7.9575 8.1643 8.3210 8.4321 8.5443 8.6013 8.8575 8.8842 9.0603 9.1984 9.3411 9.4308 9.4911 9.6145 9.7532 9.8544 9.8836 9.9327 10.0940 10.3532 10.4676 10.5077 10.6639 10.9437 11.1239 11.1933 11.2834 11.3289 11.4526 11.4932 11.6630 11.7512 11.8363 11.8688 12.0120 12.1415 12.1975 12.2835 12.3992 12.5152 12.5444 12.6957 12.7647 12.8552 12.9532 13.0908 13.1420 13.1858 13.3711 13.4853 13.5191 13.6828 13.8227 13.8423 14.0521 14.0796 14.3175 14.4014 14.5272 14.6792 14.7264 14.8001 14.9582 15.0720 15.3255 15.4051 15.6341 15.7599 15.7951 15.8597 16.0871 16.1972 16.3864 16.5093 16.6054 16.7372 16.9028 16.9943 17.3621 17.3791 17.4371 17.4912 17.7736 17.9383 18.2587 18.4046 18.5596 18.6670 18.8104 19.1118 19.1469 19.3916 19.4988 19.5737 19.9445 19.9678 20.1715 20.2459 20.2817 20.4394 20.7572 20.8701 21.0999 21.1907 21.3234 21.5172 21.5406 21.8027 22.0547 22.3455 22.3985 22.5474 22.6821 22.9483 23.0115 23.1082 23.2124 23.3264 23.6314 23.7920 24.0189 24.1268 24.2656 24.4674 24.7221 24.8701 24.9383 25.0151 25.3987 25.7132 25.8963 26.2130 26.4166 26.9643 26.9669 27.5240 27.7014 27.7842 27.9342 28.1443 28.5374 28.6031 28.7200 29.1085 29.2617 29.3293 29.7744 29.8082 29.9769 30.1853 30.4970 30.6295 30.7993 30.9506 31.3851 31.4582 31.5581 31.7679 31.8103 32.0880 32.1296 32.3817 32.4628 32.6593 32.7690 32.9562 33.1105 33.2681 33.5689 33.9215 34.0567 34.3149 34.5177 34.5875 34.6559 35.0479 35.2309 35.3313 35.4576 35.7159 35.7969 36.0484 36.3380 36.3550 36.6577 36.9871 37.0594 37.1184 37.3342 37.6435 37.7325 38.0713 38.4386 38.6196 38.8303 38.8456 39.0643 39.1911 39.5066 39.6810 39.9766 40.1985 40.5305 40.7303 40.8079 40.9810 41.0872 41.3058 41.5006 41.6902 42.1159 42.4301 42.5129 42.6121 42.7629 42.9384 43.0750 43.3918 43.4290 43.8808 43.9933 44.1350 44.3053 44.4089 44.7351 44.9176 45.0631 45.2302 45.3791 45.6517 45.9359 46.3216 46.6496 47.0325 47.2587 47.5441 47.9356 48.1139 48.2047 48.3059 48.6433 48.8017 49.3890 49.4411 49.4932 49.7299 49.8799 49.9317 50.1717 50.3186 50.4332 50.7962 50.9576 51.0036 51.1075 51.2367 51.3835 51.5073 51.7189 51.7369 51.9076 52.1421 52.3916 52.5609 52.6632 52.7443 52.9755 53.0533 53.2490 53.4210 53.4377 53.6461 53.8362 54.0216 54.3081 54.3825 54.4907 54.5424 54.9308 55.0846 55.2049 55.5057 55.5440 55.6433 55.8927 55.9298 56.0842 56.2522 56.4764 56.6525 56.7343 56.9333 57.0761 57.2198 57.4359 57.4786 57.5938 57.6274 57.8402 57.9927 58.1685 58.2922 58.5323 58.7807 58.9606 59.1621 59.2305 59.5447 59.6468 59.7588 59.8189 59.8947 60.0703 60.1669 60.2704 60.3614 60.4964 60.7101 60.9246 61.0089 61.2176 61.3616 61.4582 61.6333 61.7156 61.8715 62.1679 62.2397 62.3755 62.5905 62.7282 62.9367 62.9493 63.2079 63.2414 63.4516 63.4657 63.6123 63.8994 63.9279 63.9690 64.2712 64.3829 64.5175 64.6821 64.7747 64.8519 64.8916 65.0078 65.0857 65.3021 65.3718 65.4233 65.6766 66.1950 66.3317 66.6909 66.8861 67.0598 67.4510 67.5483 67.9782 68.1321 68.5187 68.8611 69.2807 69.9857 70.1369 70.6047 70.6960 71.0377 71.6049 72.3599 72.3884 72.7267 72.8104 73.1336 73.6380 73.7162 74.1063 74.2534 74.4694 74.8464 74.9846 75.2287 75.3314 75.8923 76.1109 76.4678 76.5577 76.8458 77.6881 77.8387 77.9391 78.1407 78.3434 78.6734 78.8187 79.2051 79.3542 79.4846 79.7149 79.9069 80.2916 80.4427 80.5413 80.6508 81.0795 81.3504 81.6697 82.0175 82.2869 82.3505 82.5557 82.9226 83.2945 83.4546 83.6612 83.6703 83.8908 84.0386 84.1283 84.4802 84.6563 84.6974 84.8255 84.8980 85.1101 85.3095 85.5524 85.8740 85.9130 86.2111 86.3755 86.6910 86.7234 87.1506 87.3154 87.4743 87.5875 88.0020 88.2550 88.5125 88.8621 89.0713 89.5275 89.7643 89.9164 90.2198 90.4016 90.5411 90.7320 90.8588 91.1430 91.3582 91.5031 91.7060 91.9423 92.0915 92.5848 92.7891 93.1189 93.1985 93.3175 93.8643 94.0551 94.3860 94.6658 94.9982 95.1096 95.2679 95.3212 95.6552 95.8949 96.0476 96.1242 96.4701 96.5679 96.7595 97.3528 97.4305 97.6611 97.7748 98.1912 98.3705 98.5707 98.7166 98.9806 99.0730 99.3017 99.5045 99.7005 99.9346 100.0118 100.3793 100.6162 100.8930 101.0368 101.3272 101.5551 101.7471 101.8125 102.1043 102.4249 102.5364 102.6630 103.1549 103.2601 103.3903 103.5868 103.7058 103.8631 104.1035 104.5396 104.6900 104.9080 105.1686 105.2679 105.8409 105.8449 105.9630 106.4189 106.6648 106.8420 107.2673 107.7321 107.8657 107.9973 108.2777 108.5153 108.8663 109.0492 109.3686 109.6981 109.8478 110.2054 110.2849 110.5767 110.8683 111.2344 111.3505 111.5537 111.8961 112.0636 112.2604 112.5399 112.7230 112.7399 112.9877 113.1556 113.5620 113.8075 113.8996 114.0471 114.2196 114.3342 114.5002 114.6215 114.9101 115.1816 115.5885 115.9981 116.4745 116.5294 116.5735 116.6350 116.9799 117.4509 117.6543 117.8178 118.0690 118.1737 118.5368 118.8857 119.0752 119.4271 119.6510 119.7906 120.0008 120.4788 120.6939 120.9405 121.3337 121.8036 121.9157 122.2678 122.7299 123.1529 123.3122 123.7013 124.3054 124.6435 125.0780 125.2499 125.9945 126.0177 126.4218 126.4733 127.0165 127.2244 127.7034 127.9936 128.8316 129.1206 130.0628 130.4019 130.6107 130.7973 131.3578 131.7672 132.1518 132.4913 132.8729 133.3132 133.6902 133.8617 133.9892 134.3915 134.6259 134.8937 134.9773 135.1599 135.6330 136.4813 136.5744 136.7601 137.2914 137.9546 138.0170 138.3101 138.7646 138.9435 139.1418 139.5285 140.1092 140.6095 140.8491 141.4100 141.8951 142.3434 142.5920 142.9194 143.4389 143.6491 143.9967 144.2632 144.3356 144.4169 145.0209 145.3798 145.5553 145.6842 145.9574 146.2524 146.7548 147.2210 147.8619 148.1444 148.5368 148.8051 149.2042 149.7246 150.3028 150.6621 150.9859 151.1524 151.7060 151.9885 152.1071 152.2969 152.5166 153.0831 153.5431 153.8427 154.0118 154.4233 154.4963 154.6767 154.8303 155.5046 156.0410 156.1299 156.5134 157.0111 157.2204 157.4221 157.7826 158.7464 159.0700 159.5575 159.9060 160.8116 161.4528 161.5449 161.8592 162.3974 163.1225 163.2677 164.2384 165.0374 165.4805 166.5018 168.0919 168.3724 168.8350 169.5966 170.2413 170.4384 171.6883 172.8454 174.0210 174.6155 176.6250 177.1579 178.0528 178.1433 181.2477 181.5374 182.4760 182.9230 187.6233 188.5669 192.1838 192.2556 195.5574 195.8592 199.4320 199.5254 221.6128 221.6850 221.7477 222.0845 222.6218 222.6971 222.9382 222.9790 223.2396 223.8852 224.3296 224.5135 224.6449 224.7774 224.7943 225.4484 225.8702 225.9988 226.2491 226.4225 226.5345 226.6534 227.0508 227.3987 227.8099 228.0204 228.9512 229.0148 229.1856 229.3984 294.5774 295.1848 295.3525 295.3800 295.5700 296.4201 297.2669 297.4662 297.6416 298.5637 298.6856 299.5196 310.3578 310.6334 310.8436 311.7048 312.1979 312.5411 598.4416 600.4669 636.1468 636.6867 641.6978 642.7878 643.0512 644.0542 646.1857 647.6484 698.1282 699.1795 701.2308 701.6670 702.0716 703.7347 901.7811 902.7120 903.1085 906.5534 1195.5339 1197.3758 -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 -0.046266 -0.052444 -0.059634 -0.061924 -0.046095 -0.052816 -0.476560 -0.490046 -0.183394 -0.132822 -0.206190 -0.199745 -0.111472 -0.054998 -0.101073 -0.133130 0.010807 -0.005900 0.131629 0.147345 0.251881 0.264589 0.087589 0.103975 0.075414 0.105963 0.083089 0.090739 0.099278 0.096913 0.132195 0.121389 0.184914 0.181065 0.131409 0.114328 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 17.0463 17.0524 17.0596 17.0619 17.0461 17.0528 8.4766 8.4900 7.1834 7.1328 7.2062 7.1997 6.1115 6.0550 6.1011 6.1331 5.9892 6.0059 5.8684 5.8527 5.7481 5.7354 0.9124 0.8960 0.9246 0.8940 0.9169 0.9093 0.9007 0.9031 0.8678 0.8786 0.8151 0.8189 0.8686 0.8857 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 -0.0463 -0.0524 -0.0596 -0.0619 -0.0461 -0.0528 -0.4766 -0.4900 -0.1834 -0.1328 -0.2062 -0.1997 -0.1115 -0.0550 -0.1011 -0.1331 0.0108 -0.0059 0.1316 0.1473 0.2519 0.2646 0.0876 0.1040 0.0754 0.1060 0.0831 0.0907 0.0993 0.0969 0.1322 0.1214 0.1849 0.1811 0.1314 0.1143 1.2583 1.2580 1.2582 1.2421 1.2686 1.2551 2.0097 2.0037 2.8208 2.8903 3.1062 3.1012 3.8795 3.9481 3.8275 4.0281 4.0326 4.0737 4.5229 4.4107 4.1361 4.1729 1.0173 1.0169 1.0260 1.0086 1.0165 1.0103 1.0116 1.0160 1.0441 1.0550 1.0071 1.0122 0.9940 0.9952 1.2583 1.2580 1.2582 1.2421 1.2686 1.2551 2.0097 2.0037 2.8208 2.8903 3.1062 3.1012 3.8795 3.9481 3.8275 4.0281 4.0326 4.0737 4.5229 4.4107 4.1361 4.1729 1.0173 1.0169 1.0260 1.0086 1.0165 1.0103 1.0116 1.0160 1.0441 1.0550 1.0071 1.0122 0.9940 0.9952 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.1680 1.1774 1.1071 1.0887 1.1606 1.1582 1.8834 1.8890 0.9155 0.9348 0.9493 0.9262 0.9091 1.0890 0.8764 1.2216 0.9480 0.8717 1.2444 0.9556 0.9333 0.9923 0.9905 1.0061 0.9992 0.9334 0.9920 0.9705 0.9959 1.0207 0.9776 0.9868 0.9562 0.9849 0.9865 0.9825 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 -0.026592397 -3520.333609225663 -6.44782 7.05978 0.61196 -8.25048 5.75053 -2.49994 -9.97284 11.66946 1.69662 3.08265 7.83548