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 2204.5584041085 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 6.513e-06 Time for diagonalization 0.339 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.180 sec Total time needed 0.521 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! ( 0.6s) GEPOL surface points 1666 GEPOL Volume 2541.7441 GEPOL Surface-area 1215.1500 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.9s -1817.04349941 2204.55840411 -4021.60190352 -6874.76865439 2853.16675087 -0.02337693 -3628.95871572 1811.91521631 2.00283031 89.000067558571 89.000067558571 178.000135117142 -128.815880223709 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 -2765.4462 -2765.3767 -524.0186 -523.8875 -394.9538 -393.1798 -392.3228 -283.1367 -281.8157 -281.7260 -281.4343 -281.1699 -280.9735 -280.9215 -280.8555 -280.4359 -280.2961 -280.1732 -280.1299 -279.4913 -279.3639 -279.0864 -260.7466 -260.6804 -199.5814 -199.5184 -199.3515 -199.3429 -199.2867 -199.2712 -33.6595 -33.1032 -30.7923 -28.2701 -28.0956 -27.2142 -26.4545 -25.9230 -25.3897 -24.3997 -23.7100 -23.2982 -22.9757 -21.7314 -20.5000 -20.4217 -20.1238 -19.8922 -19.5069 -18.9968 -18.5855 -17.9531 -17.4488 -16.9096 -16.7652 -16.2341 -15.9779 -15.8103 -15.3508 -15.1657 -14.9169 -14.7473 -14.6394 -14.4646 -14.3345 -14.1920 -14.0370 -13.7661 -13.6305 -13.1900 -12.9454 -12.8206 -12.7794 -12.4764 -12.3956 -11.8585 -11.6626 -11.5757 -11.4814 -11.3950 -11.2853 -11.0622 -10.8016 -10.5830 -10.3545 -10.1516 -9.6746 -9.5033 -9.1154 1.0760 1.1833 2.1591 2.5713 3.1808 3.3745 3.6696 3.8166 3.8853 3.9564 4.3693 4.5125 4.6298 4.7055 4.8688 4.9445 5.1205 5.2521 5.2790 5.3695 5.4674 5.7129 5.7387 5.9037 6.0525 6.0651 6.2991 6.4309 6.4560 6.6115 6.8197 7.1135 7.1850 7.2552 7.2820 7.5655 7.7200 7.9530 8.0677 8.1758 8.2928 8.5068 8.5545 8.6575 8.7660 8.8840 8.9203 9.2031 9.2516 9.2726 9.4698 9.5977 9.6516 9.9681 10.0289 10.2981 10.4001 10.6267 10.7468 10.7781 10.8021 10.9816 11.0576 11.1454 11.3757 11.4934 11.5765 11.7334 11.8183 11.9466 12.1092 12.2120 12.2634 12.4094 12.4852 12.5962 12.7466 12.7990 12.9227 13.1026 13.2628 13.4088 13.5602 13.6819 13.7490 13.8737 13.9448 13.9832 14.0959 14.2004 14.2619 14.3321 14.3981 14.4491 14.6557 14.6970 14.7562 14.8980 14.9195 15.0057 15.0820 15.2087 15.3830 15.5298 15.6488 15.7618 15.9720 16.0495 16.0962 16.2904 16.3610 16.4239 16.7463 16.9199 17.0163 17.1501 17.3783 17.4776 17.5835 17.7878 17.9474 17.9776 18.1795 18.5600 18.6335 18.7282 18.9315 18.9902 19.1666 19.2993 19.6568 19.8871 19.8951 20.0536 20.4340 20.5540 20.6547 20.7170 20.9283 21.1668 21.2855 21.5639 21.6687 21.8435 21.9654 21.9996 22.1263 22.3229 22.6375 22.8913 22.9640 23.2234 23.4074 23.6394 23.7461 23.9023 24.0272 24.2249 24.2905 24.5556 24.6260 24.7470 24.9017 25.1023 25.3210 25.6317 25.9361 26.1125 26.2150 26.4178 26.5600 27.0485 27.3419 27.3788 27.8355 27.8925 28.0246 28.1559 28.1933 28.4223 28.5430 28.7441 28.9244 29.0112 29.1487 29.2541 29.3106 29.6830 29.7649 29.9582 30.0389 30.2142 30.4664 30.5462 30.7422 30.9338 31.0055 31.1770 31.3068 31.3558 31.7564 31.9338 32.0547 32.2026 32.3560 32.4999 32.8916 33.1538 33.2676 33.4204 33.5158 33.7517 33.8115 34.0300 34.4066 34.4881 34.8254 34.9306 35.0035 35.2350 35.4806 35.6093 35.8058 35.8629 36.3096 36.4464 36.5925 36.6346 37.0080 37.2086 37.2602 37.4485 37.4999 37.5307 37.9410 38.2139 38.3903 38.5219 38.6977 38.9460 39.0003 39.2098 39.4212 39.5285 39.6350 39.9617 40.0213 40.1439 40.5319 40.6838 40.7792 40.9695 41.1599 41.3792 41.4506 41.7234 41.8287 42.0331 42.2063 42.2290 42.2961 42.5324 42.6993 42.8156 43.0103 43.1836 43.3086 43.3603 43.5779 43.7144 43.9478 44.0920 44.2356 44.4423 44.5098 44.7077 45.0398 45.2564 45.3728 45.4826 45.7549 45.8841 46.0609 46.1606 46.3460 46.5844 46.6179 46.6772 46.7486 47.1526 47.4116 47.6467 47.6854 47.8730 48.3155 48.3684 48.5061 48.8141 49.1303 49.3352 49.4781 49.8310 49.9303 50.2466 50.3204 50.5515 50.6903 51.1986 51.2685 51.4049 51.5933 51.8329 51.9320 52.1720 52.2564 52.6806 52.8090 52.8891 53.2174 53.2676 53.4425 53.8735 54.1038 54.3398 54.6299 54.9332 55.2240 55.5501 55.7045 55.9774 56.1504 56.5306 56.7848 57.0042 57.3120 57.7641 57.9482 58.1433 58.2702 58.4276 58.4796 58.8802 59.0473 59.3150 59.3636 59.4783 59.8206 59.8490 60.1002 60.3707 60.4830 60.6218 61.0030 61.1950 61.3880 61.7066 61.8551 62.1181 62.3753 62.5039 62.7988 62.8440 63.2261 63.5615 63.8967 64.1045 64.2576 64.4321 64.5799 64.6878 64.8426 65.3832 65.5432 65.7594 65.8963 66.1386 66.2610 66.5991 66.7789 66.9501 67.4113 67.4451 67.6487 67.9084 68.0747 68.5367 68.6288 69.1843 69.3357 69.6708 69.6881 70.2182 70.7869 71.0577 71.3185 71.6995 72.0693 72.3567 72.7570 73.2522 73.3777 73.6918 73.9317 73.9970 74.2601 74.3350 74.5118 74.7498 75.0368 75.2395 75.3994 75.6165 76.1902 76.2523 76.6110 76.7489 76.9805 77.2293 77.7161 77.8637 78.1355 78.4247 78.5993 78.6953 79.1670 79.1993 79.4778 79.7698 79.8231 80.2217 80.3231 80.5102 80.6409 80.7773 80.9137 81.0642 81.2973 81.3400 81.5626 81.6168 81.7331 82.1254 82.2200 82.4271 82.6216 82.7332 82.7547 82.8996 83.3210 83.4447 83.6230 83.7008 83.8999 84.1348 84.2795 84.3909 84.5656 84.6972 85.0070 85.1547 85.3443 85.4563 85.6505 85.9947 86.0952 86.2700 86.3982 86.6190 86.9518 87.0332 87.1623 87.2732 87.4786 87.5766 87.7468 87.7585 87.8568 88.1652 88.2416 88.3955 88.5994 88.7953 89.1369 89.1808 89.4057 89.6034 89.7732 89.7987 89.9316 90.2070 90.2775 90.5698 90.8134 90.9255 91.0593 91.1420 91.3283 91.4481 91.5746 91.6353 92.0102 92.1163 92.2993 92.5249 92.5736 92.9193 93.0247 93.1115 93.3045 93.6740 93.8693 93.9174 94.3181 94.5911 94.7852 94.9854 95.0108 95.0836 95.4000 95.5865 95.8333 96.1385 96.3289 96.4213 96.7523 96.9092 97.0028 97.3079 97.5967 97.7332 98.0303 98.1507 98.2406 98.4293 98.6467 98.7571 98.9439 99.0687 99.2537 99.5806 99.8720 100.1103 100.2172 100.4529 100.5393 100.8923 101.0408 101.1378 101.1831 101.4898 101.8395 101.9055 102.1409 102.2762 102.4452 102.7242 102.8882 103.0660 103.2438 103.3267 103.3789 103.8001 103.9592 104.1412 104.2217 104.3128 104.5138 104.8774 105.0812 105.1280 105.5503 105.7957 106.0810 106.1467 106.4668 106.6558 106.9493 107.1117 107.2428 107.4193 107.5286 107.7768 108.0142 108.1675 108.4508 108.5354 108.6483 108.8881 109.1752 109.3325 109.3933 109.4991 109.9951 110.1765 110.1840 110.3699 110.5567 110.7603 110.9167 111.2327 111.4600 111.7286 111.8133 112.0400 112.3190 112.4770 112.6921 112.8808 113.2167 113.4340 113.5728 113.7995 113.8736 114.1284 114.3246 114.5493 114.7105 114.8003 115.0270 115.2002 115.3280 115.6324 115.6951 116.1632 116.3784 116.5429 116.7486 116.7777 117.1384 117.1718 117.4065 117.5683 117.9952 118.0343 118.1940 118.4081 118.6085 119.0304 119.2531 119.3921 119.7161 119.9463 120.0482 120.3302 120.4448 120.7809 120.8341 121.0969 121.4510 121.8745 122.0568 122.1249 122.3448 122.5257 122.5995 122.7481 123.2870 123.5206 123.8267 124.1692 124.7894 125.1838 125.3510 125.5312 126.1034 126.4894 126.6194 126.7926 126.9108 127.2336 128.0344 128.6071 128.8292 129.1274 129.3184 129.5742 129.6859 130.3060 130.3720 130.6935 130.9557 131.0658 131.4355 131.6206 131.9293 132.1387 132.5218 132.7505 133.2006 133.3425 133.4062 133.7499 133.9543 134.0547 134.3333 134.5081 134.7708 134.8998 135.1837 135.4828 135.6701 135.8903 136.0219 136.4950 136.7109 137.0236 137.1410 137.2168 137.5963 137.7653 138.2193 138.3633 138.7562 139.2892 139.4483 139.6946 139.7609 140.0353 140.0793 140.9616 141.2637 141.6780 141.8872 142.3084 142.5159 142.9275 143.1856 143.4253 143.6305 143.8096 144.4583 144.7554 145.0523 145.4073 145.5217 145.9127 146.0935 146.8871 147.0657 147.3484 147.5751 147.8678 148.1196 148.4783 148.6729 148.9733 149.2139 149.4094 149.8255 150.0045 150.5917 150.7636 151.2978 151.7003 151.7519 152.0701 152.6729 152.8722 153.0201 153.2597 153.4484 153.8574 154.1169 154.1441 154.5569 154.7181 155.5098 155.8765 156.0493 156.4449 156.5241 156.8022 157.2585 157.3542 157.5970 157.7806 158.0738 158.4195 159.1372 159.2926 159.5935 159.6424 159.9484 160.2095 160.4695 161.1774 161.9070 163.6132 163.9778 165.2266 165.8125 166.4896 168.3705 168.9404 170.0598 170.7848 171.8670 172.4535 173.9574 175.2218 175.6839 176.5020 178.8426 183.5322 187.9410 189.8556 190.7387 193.7720 195.5442 196.7861 198.5215 200.8901 204.5914 207.5614 208.5922 221.4685 222.8608 223.0243 223.3284 224.4890 224.8086 227.2960 228.2230 229.1617 230.4942 294.7189 295.5609 297.3121 299.5137 312.3370 313.3407 612.9362 622.6386 628.1528 633.0343 633.3205 634.6298 635.6285 640.1837 640.3431 640.7268 641.8885 643.3262 646.7038 649.1637 652.0592 712.8100 716.5116 878.7538 883.6922 901.8359 1214.3079 1218.2669 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 -0.073196 -0.084355 -0.372440 -0.371987 0.113312 -0.335930 -0.404967 0.600447 0.059008 0.048703 -0.160163 -0.106971 -0.078856 -0.090669 -0.053112 -0.146465 -0.279395 -0.138370 -0.193110 0.059058 0.119283 0.060936 0.100373 0.079439 0.090385 0.074445 0.082316 0.129054 0.130959 0.064249 0.076645 0.154903 0.083641 0.094521 0.075203 0.119227 0.144021 0.169058 0.160799 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 17.0732 17.0844 8.3724 8.3720 6.8867 7.3359 7.4050 5.3996 5.9410 5.9513 6.1602 6.1070 6.0789 6.0907 6.0531 6.1465 6.2794 6.1384 6.1931 5.9409 5.8807 5.9391 0.8996 0.9206 0.9096 0.9256 0.9177 0.8709 0.8690 0.9358 0.9234 0.8451 0.9164 0.9055 0.9248 0.8808 0.8560 0.8309 0.8392 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 -0.0732 -0.0844 -0.3724 -0.3720 0.1133 -0.3359 -0.4050 0.6004 0.0590 0.0487 -0.1602 -0.1070 -0.0789 -0.0907 -0.0531 -0.1465 -0.2794 -0.1384 -0.1931 0.0591 0.1193 0.0609 0.1004 0.0794 0.0904 0.0744 0.0823 0.1291 0.1310 0.0642 0.0766 0.1549 0.0836 0.0945 0.0752 0.1192 0.1440 0.1691 0.1608 1.2475 1.2195 1.9963 2.0093 3.3594 2.8794 3.0337 3.8185 3.9183 3.9768 3.9493 3.8633 3.5674 3.8546 4.0322 3.8688 3.9379 4.0884 4.0897 4.0716 3.8553 4.0427 0.9835 0.9973 0.9942 1.0210 1.0085 1.0283 1.0189 1.0156 1.0069 1.0093 1.0015 1.0036 0.9998 1.0256 1.0069 1.0026 0.9958 1.2475 1.2195 1.9963 2.0093 3.3594 2.8794 3.0337 3.8185 3.9183 3.9768 3.9493 3.8633 3.5674 3.8546 4.0322 3.8688 3.9379 4.0884 4.0897 4.0716 3.8553 4.0427 0.9835 0.9973 0.9942 1.0210 1.0085 1.0283 1.0189 1.0156 1.0069 1.0093 1.0015 1.0036 0.9998 1.0256 1.0069 1.0026 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0793 1.0065 0.9825 0.9118 0.9842 0.9723 1.0560 0.8628 1.3520 1.6398 1.5918 1.3737 0.8898 0.8930 0.9722 0.9503 0.9918 0.9985 0.9717 0.9399 0.9970 1.0082 1.0020 0.9921 1.3232 1.2386 0.9300 1.0038 1.0056 1.4472 1.4835 0.9868 0.9928 0.9959 0.9923 1.3833 0.9682 1.3918 0.9789 0.9568 0.9643 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 -0.022837481 -1817.066336892344 -32.68134 31.42540 -1.25594 -22.96987 21.43892 -1.53095 10.29791 -8.53932 1.75859 2.64837 6.73161