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 36 37 38 Cl Cl O O N N N C 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 H H 1 1 2 2 3 3 3 4 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 5 5 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;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 1269 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 942 ENuc 2161.3635135196 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 7.611e-06 Time for diagonalization 0.360 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.194 sec Total time needed 0.556 sec 17 17 8 8 7 7 7 6 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 1 1 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;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" 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;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 1533 GEPOL Volume 2518.9753 GEPOL Surface-area 1231.9268 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -1817.04369949 2161.36351352 -3978.40721301 -6788.18854218 2809.78132917 -0.02414102 -3628.95102040 1811.90732091 2.00283479 88.999983529801 88.999983529801 177.999967059602 -128.815142653608 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.4795 -2765.4025 -523.9554 -523.8559 -394.9044 -393.1416 -392.2894 -283.1393 -281.8776 -281.7658 -281.3924 -281.1120 -280.9608 -280.9520 -280.8242 -280.5057 -280.3383 -280.2081 -280.1667 -279.4142 -279.3981 -279.0806 -260.7801 -260.7062 -199.6154 -199.5446 -199.3849 -199.3759 -199.3125 -199.2964 -33.6535 -33.0203 -30.7712 -28.2606 -28.0881 -27.2615 -26.4117 -25.9780 -25.4349 -24.4612 -23.7064 -23.2424 -22.8856 -21.7855 -20.6560 -20.3593 -20.1288 -19.8854 -19.3254 -19.0143 -18.5268 -17.9001 -17.5913 -16.9466 -16.6509 -16.3843 -15.9189 -15.6992 -15.3717 -15.2455 -15.0348 -14.6951 -14.5375 -14.4224 -14.3142 -14.2054 -13.8979 -13.8575 -13.5998 -13.3482 -13.1702 -12.8516 -12.8158 -12.4486 -12.0388 -11.8375 -11.6987 -11.6242 -11.5864 -11.4020 -11.2380 -11.0859 -10.7728 -10.5601 -10.2160 -10.0788 -9.6578 -9.5510 -9.1699 1.0379 1.1518 2.2350 2.5871 3.2346 3.3953 3.6386 3.7695 3.7913 4.1643 4.3732 4.5193 4.6665 4.7302 4.9422 5.0136 5.0359 5.0671 5.2972 5.4503 5.5005 5.5910 5.6345 5.8955 6.0218 6.0743 6.2811 6.3971 6.5593 6.8741 6.9886 7.0359 7.1688 7.2722 7.3721 7.5627 7.8722 7.9625 8.1138 8.2004 8.2458 8.3942 8.5177 8.5867 8.6807 8.7579 8.9308 9.0398 9.1702 9.2372 9.3339 9.4365 9.6051 9.8341 10.0703 10.2618 10.5245 10.5560 10.7666 10.8080 10.9813 10.9919 11.1920 11.2934 11.3706 11.5153 11.6901 11.7942 11.8486 11.9042 12.1068 12.1549 12.2310 12.2797 12.4890 12.6207 12.6796 12.8022 12.9877 13.0878 13.2334 13.3431 13.3790 13.4539 13.5514 13.6886 13.8394 13.9273 13.9586 14.0819 14.1333 14.3588 14.4057 14.4570 14.5509 14.6626 14.7271 14.7936 14.8147 14.9985 15.0195 15.1283 15.2400 15.4699 15.6001 15.7248 15.8993 15.9608 16.1534 16.2787 16.5457 16.7294 16.8027 16.9615 17.0143 17.2978 17.4672 17.5596 17.6598 17.7962 17.8221 18.0284 18.1046 18.3638 18.5476 18.7417 18.8668 18.9957 19.0452 19.1504 19.3512 19.7027 19.8364 20.2099 20.4499 20.6069 20.7010 20.7913 20.8340 21.0333 21.1120 21.4648 21.6192 21.8206 21.8683 22.0017 22.0743 22.2063 22.3713 22.7576 22.9066 23.0945 23.2058 23.3216 23.4619 23.5326 23.6644 23.8620 24.2731 24.3549 24.5924 24.8564 24.8835 25.0089 25.3629 25.4828 25.5982 25.7373 26.2392 26.4070 26.5342 26.7358 27.0277 27.1748 27.2849 27.4314 27.7572 27.8990 27.9501 28.2528 28.3777 28.5010 28.6968 28.8197 28.9506 29.2308 29.3691 29.5656 29.7407 29.8832 29.9959 30.1517 30.1999 30.3603 30.4882 30.7345 30.8377 31.2077 31.4204 31.5529 31.5981 31.8835 31.9886 32.2011 32.4942 32.5636 32.8091 32.9030 33.2844 33.5164 33.6309 33.7734 33.8458 34.1097 34.4544 34.6825 34.8422 34.9860 35.0690 35.3108 35.5173 35.6096 35.8726 35.9892 36.1717 36.3335 36.4087 36.5989 36.8070 36.9489 37.2147 37.4703 37.6322 37.7635 37.8707 37.9271 38.0590 38.2689 38.6081 38.8021 38.9215 39.1653 39.2923 39.4434 39.6131 39.8582 40.0466 40.2318 40.4131 40.5852 40.7160 41.0390 41.0852 41.2586 41.5582 41.7770 41.8867 42.0445 42.0859 42.2372 42.4075 42.4894 42.6217 42.8620 42.9904 43.1388 43.2817 43.4039 43.5295 43.7055 43.8837 43.9411 44.1453 44.2776 44.3958 44.5334 44.7903 45.0507 45.3285 45.3960 45.6113 45.6919 45.8692 45.9166 46.3198 46.3305 46.5991 46.6712 46.8558 47.0406 47.2778 47.4190 47.6871 47.9294 48.1629 48.2975 48.4191 48.6722 48.8136 49.0761 49.2832 49.4845 49.9179 50.0638 50.1993 50.4784 50.5567 50.7562 51.1558 51.4576 51.4601 51.7644 51.9759 52.0627 52.1412 52.4737 52.7090 52.8020 52.9330 53.1651 53.3784 53.6775 53.8496 54.2667 54.5606 54.6979 54.9991 55.1533 55.5618 55.9662 56.0557 56.3252 56.5652 56.8419 57.4164 57.5306 57.7295 57.9756 58.1883 58.3078 58.6304 58.7919 59.1290 59.2146 59.2762 59.3991 59.6419 59.7974 59.9066 60.1719 60.3839 60.7098 61.1118 61.3883 61.4331 61.7045 61.8813 61.9613 62.3584 62.4344 62.6935 62.7786 62.8650 63.4203 63.7005 63.7867 64.1279 64.3247 64.5457 64.6629 64.9178 64.9708 65.3575 65.6122 65.8205 65.8949 66.1549 66.2823 66.5350 66.7894 66.9823 67.2904 67.5483 67.6690 67.8524 68.2600 68.3903 68.9078 69.3741 69.4444 69.5731 70.0811 70.4788 70.9036 71.1559 71.5143 71.8460 72.2779 72.6544 72.7656 73.4016 73.5519 73.6774 74.0754 74.1652 74.4648 74.5709 74.8245 75.1954 75.4291 75.5274 75.7244 76.2138 76.2489 76.8040 77.0171 77.2424 77.3494 77.7636 78.0633 78.2587 78.4626 78.6754 78.8382 79.0309 79.1870 79.2776 79.6264 79.7016 79.9475 80.2276 80.3559 80.3938 80.6700 80.7328 80.8919 81.0236 81.2850 81.4027 81.4546 81.7676 81.9589 82.1954 82.3951 82.4768 82.6042 82.7064 83.1018 83.2926 83.3611 83.4819 83.6822 83.9244 84.0168 84.0442 84.3230 84.4476 84.8578 84.9438 85.2305 85.3265 85.5573 85.7878 86.0345 86.0970 86.2420 86.4081 86.4648 86.7532 86.9240 87.1803 87.2663 87.3539 87.5598 87.7928 87.8725 88.0314 88.0948 88.2645 88.4781 88.6747 88.6921 89.0201 89.0704 89.1430 89.3657 89.3755 89.6893 89.8595 89.9877 90.0339 90.2207 90.2783 90.4587 90.7292 90.8938 91.1533 91.3939 91.5100 91.5278 91.7021 92.0727 92.2036 92.3775 92.6441 92.7715 93.0029 93.3380 93.6242 93.7355 93.9932 94.1599 94.2614 94.5476 94.6463 94.6956 94.9598 95.0610 95.3108 95.5722 95.6702 95.9724 96.2087 96.2918 96.4263 96.7746 96.8182 96.9398 97.4433 97.6945 97.8992 98.1349 98.3594 98.6120 98.7929 98.9962 99.0913 99.4263 99.5272 99.7073 99.9085 100.0024 100.0907 100.2858 100.4623 100.7428 100.9734 101.1918 101.3694 101.6116 101.7382 101.8953 102.1792 102.6526 102.9470 103.0022 103.2055 103.2469 103.4052 103.5115 103.6049 103.7265 103.9948 104.1841 104.3001 104.4264 104.7848 104.9281 105.0858 105.3332 105.4271 105.9029 106.1608 106.2844 106.4525 106.7520 106.9432 107.0871 107.2766 107.4192 107.5881 107.6660 107.9060 108.0624 108.2848 108.4778 108.5969 108.7016 108.9596 109.0117 109.1992 109.5120 109.6439 109.9079 110.1249 110.2131 110.5700 110.9329 111.0741 111.1657 111.3094 111.5079 111.6178 111.7803 111.9445 112.5192 112.6411 112.8279 112.9570 113.1836 113.3086 113.4172 113.8783 114.0003 114.2882 114.6481 114.6644 114.8338 115.0627 115.1859 115.4197 115.6022 115.8137 116.0352 116.2855 116.3777 116.8128 116.9709 117.0150 117.1391 117.2664 117.3819 117.8883 118.0842 118.1931 118.3978 118.6782 118.7686 119.1096 119.3995 119.5815 119.7438 120.1272 120.3812 120.5362 120.7523 121.0896 121.4648 121.6837 121.8668 122.0589 122.1789 122.5314 122.5612 122.7725 122.8914 123.2361 123.7571 124.1144 124.2449 124.6863 124.9892 125.3123 125.5309 125.9549 126.4332 126.5733 126.6366 127.1194 127.7962 128.1885 128.2130 128.4657 129.1165 129.2191 129.5594 129.7262 129.9904 130.2206 130.4821 131.0293 131.1696 131.5040 131.5998 131.7341 132.0524 132.2514 132.5753 133.0911 133.1477 133.2382 133.7729 134.0608 134.2364 134.4271 134.4912 134.7040 134.8763 135.2459 135.5836 135.7087 135.8401 136.1653 136.4285 136.5718 136.8018 137.0190 137.4124 137.6221 137.7102 138.0464 138.3607 138.5557 138.9517 139.1840 139.4307 139.5805 140.0229 140.2762 140.8813 141.4037 141.4626 141.9256 142.1330 142.8521 143.0272 143.1890 143.4266 143.8566 144.0675 144.1789 144.3299 144.7526 145.1837 145.3874 145.9491 146.6727 146.9277 147.0976 147.2880 147.8429 147.9472 148.4002 148.6339 148.7695 149.0292 149.2421 149.5033 150.0282 150.1349 150.5510 150.8158 151.3756 151.5324 151.9971 152.1669 152.5733 152.8306 153.1573 153.3045 153.6998 153.9777 154.1655 154.2780 154.4680 154.8009 155.3764 155.5423 155.7964 156.2187 156.3520 156.7388 156.9338 157.2958 157.8341 158.2079 158.5513 158.7468 158.8853 159.2682 159.5603 159.5843 159.8909 159.9698 160.4913 160.8598 161.4646 163.8454 164.6790 165.3322 166.4247 166.9268 167.4676 169.0220 170.0833 170.2126 171.8958 172.3025 175.0243 175.2602 175.6864 176.3943 178.8162 183.4381 187.9138 189.7443 190.5700 194.0356 196.0730 196.7390 198.9862 201.3170 203.3549 205.9056 209.2011 221.4019 222.8180 222.9302 223.2773 224.2874 224.6212 227.2063 228.0601 229.1216 230.4165 294.6752 295.5866 297.2571 299.5920 312.3572 313.3201 611.8554 622.4916 628.4052 631.8735 633.9054 634.4692 635.3511 639.6765 640.6806 641.5059 642.4410 643.7537 646.7894 649.3487 651.5849 712.7782 717.1440 878.6630 883.3340 901.9176 1216.6921 1218.2612 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 36 37 38 Cl Cl O O N N N C 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 H H -0.072923 -0.082715 -0.357086 -0.409084 0.133767 -0.351736 -0.408418 0.549894 0.149892 -0.002413 -0.157249 -0.112952 -0.074642 -0.114141 -0.019167 -0.154869 -0.273188 -0.148734 -0.176018 0.048579 0.112003 0.057073 0.093775 0.086126 0.111365 0.081789 0.075397 0.135299 0.135202 0.077467 0.062199 0.148432 0.079156 0.093829 0.085245 0.121734 0.145164 0.171694 0.160255 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 Cl Cl O O N N N C 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 H H 17.0729 17.0827 8.3571 8.4091 6.8662 7.3517 7.4084 5.4501 5.8501 6.0024 6.1572 6.1130 6.0746 6.1141 6.0192 6.1549 6.2732 6.1487 6.1760 5.9514 5.8880 5.9429 0.9062 0.9139 0.8886 0.9182 0.9246 0.8647 0.8648 0.9225 0.9378 0.8516 0.9208 0.9062 0.9148 0.8783 0.8548 0.8283 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 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 1.0000 1.0000 -0.0729 -0.0827 -0.3571 -0.4091 0.1338 -0.3517 -0.4084 0.5499 0.1499 -0.0024 -0.1572 -0.1130 -0.0746 -0.1141 -0.0192 -0.1549 -0.2732 -0.1487 -0.1760 0.0486 0.1120 0.0571 0.0938 0.0861 0.1114 0.0818 0.0754 0.1353 0.1352 0.0775 0.0622 0.1484 0.0792 0.0938 0.0852 0.1217 0.1452 0.1717 0.1603 1.2456 1.2214 2.0203 1.9652 3.3812 2.8883 3.0226 3.9094 3.8389 3.9400 3.9483 3.8225 3.6041 3.8964 4.0031 3.9656 3.9303 4.0799 4.0406 4.0595 3.8615 4.0387 0.9985 0.9959 0.9994 1.0102 1.0195 1.0282 1.0069 1.0070 1.0078 1.0270 0.9998 1.0044 1.0004 1.0259 1.0068 1.0002 0.9962 1.2456 1.2214 2.0203 1.9652 3.3812 2.8883 3.0226 3.9094 3.8389 3.9400 3.9483 3.8225 3.6041 3.8964 4.0031 3.9656 3.9303 4.0799 4.0406 4.0595 3.8615 4.0387 0.9985 0.9959 0.9994 1.0102 1.0195 1.0282 1.0069 1.0070 1.0078 1.0270 0.9998 1.0044 1.0004 1.0259 1.0068 1.0002 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 0.0000 0.0000 0.0000 1.0861 1.0107 1.0090 0.9240 0.9344 0.9265 1.0621 0.8800 1.3437 1.6350 1.5845 1.3707 0.8906 0.8978 0.9285 0.9332 0.9860 1.0180 0.9728 0.9449 1.0048 0.9998 0.9860 0.9928 1.3058 1.3258 0.9329 1.0022 1.0021 1.4468 1.4776 0.9605 0.9887 0.9969 0.9930 1.3908 0.9644 1.3780 0.9789 0.9594 0.9655 0 14 1 20 2 7 2 8 3 7 3 9 4 5 4 11 4 19 5 21 6 19 6 21 7 11 7 12 8 9 8 10 8 22 9 23 9 24 10 13 10 25 10 26 11 27 11 28 12 14 12 15 13 16 13 29 13 30 14 17 15 18 15 31 16 32 16 33 16 34 17 20 17 35 18 20 18 36 19 37 21 38 -0.021880676 -1817.065580168767 -34.14744 34.79182 0.64438 -13.74104 13.07101 -0.67003 13.38378 -11.99006 1.39372 1.67529 4.25826