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 39 40 41 42 43 Cl O N N N C C 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 H H H H H 1 2 3 3 3 4 4 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 5 5 5 5 5 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 1322 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 1001 ENuc 1991.8363541952 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 7.108e-06 Time for diagonalization 0.301 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.272 sec Total time needed 0.577 sec 17 8 7 7 7 6 6 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 1 1 1 1 1 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "1-OCTANOL" 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.5s) GEPOL surface points 1603 GEPOL Volume 2437.8616 GEPOL Surface-area 1178.1369 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.7s -1360.85424425 1991.83635420 -3352.69059845 -5816.31446238 2463.62386394 -0.02839348 -2716.98093242 1356.12668817 2.00348607 85.000022378246 85.000022378246 170.000044756491 -110.256606110918 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.2267 -523.4645 -394.8708 -393.1480 -392.2824 -281.3708 -281.3410 -281.2846 -280.8381 -280.7514 -279.9635 -279.9077 -279.9039 -279.8974 -279.7642 -279.7441 -279.6501 -279.4594 -279.2041 -279.1802 -279.1669 -279.1618 -260.5276 -199.3593 -199.1333 -199.1265 -33.0526 -31.4067 -28.0347 -27.5692 -26.4633 -26.2102 -26.0195 -24.5942 -23.7248 -23.5252 -23.4215 -22.0822 -21.7203 -21.0790 -20.3212 -20.1830 -19.8309 -19.3118 -18.8837 -18.1498 -18.0716 -17.4147 -16.8337 -16.5251 -15.9862 -15.7731 -15.5405 -15.4356 -15.2563 -14.9874 -14.6073 -14.4875 -14.3089 -14.0837 -13.9864 -13.9189 -13.8040 -13.3904 -13.1232 -13.0002 -12.8306 -12.5266 -12.4952 -12.1238 -12.0786 -11.8560 -11.7943 -11.4522 -11.2216 -11.1546 -11.1230 -10.9648 -10.8751 -10.5925 -10.5154 -9.9946 -9.6509 -9.4994 -8.7650 1.4926 1.6130 2.2420 2.9979 3.1658 3.3337 3.6520 3.7855 3.9314 4.2528 4.4709 4.5158 4.5762 4.7775 4.8847 5.0395 5.2136 5.2627 5.3277 5.4610 5.5763 5.6551 5.7792 5.8029 5.9334 6.1684 6.2916 6.3453 6.5657 6.7261 6.8384 6.8587 7.0338 7.1708 7.2900 7.4448 7.5663 7.7306 7.8655 8.0002 8.0542 8.2373 8.3549 8.4177 8.6254 8.7521 8.7693 8.8733 8.9835 9.0458 9.2222 9.3402 9.5945 9.6949 9.9436 10.0418 10.1860 10.2521 10.4382 10.5726 10.6250 10.7923 10.9257 11.0066 11.2073 11.3377 11.4076 11.4604 11.6621 11.7357 11.8448 11.9457 11.9821 12.1453 12.3332 12.4753 12.5172 12.6748 12.7742 12.8323 12.8983 13.1066 13.2464 13.3312 13.3775 13.4570 13.4740 13.6172 13.7546 13.7665 13.8241 14.0414 14.1462 14.2561 14.2959 14.3154 14.4952 14.6461 14.6652 14.8275 14.9516 14.9788 15.1993 15.2775 15.3965 15.5095 15.5832 15.6399 15.7291 15.8857 15.9541 16.1439 16.2453 16.3713 16.4235 16.4792 16.7265 16.8136 16.9152 17.0078 17.1167 17.4880 17.6772 17.7184 17.7653 17.9571 18.1880 18.2563 18.3114 18.4011 18.5747 18.7758 18.9303 18.9960 19.1185 19.2736 19.4965 19.6123 19.8403 19.9759 20.4064 20.4958 20.6595 20.8239 21.0369 21.1343 21.1538 21.4951 21.5685 21.7607 21.9227 21.9920 22.0746 22.4713 22.5454 22.6498 22.8451 23.0369 23.0796 23.2692 23.3595 23.6343 23.8487 23.9935 24.1885 24.3165 24.4492 24.5691 24.8438 24.9548 25.2025 25.4099 25.6513 25.7496 25.8314 25.9242 26.1636 26.4834 26.6402 26.7650 26.9575 27.1494 27.2477 27.5380 27.6590 27.9312 28.2036 28.3147 28.5482 28.8010 28.8513 28.9922 29.1183 29.2592 29.4297 29.5048 29.5547 29.7742 29.9239 30.0994 30.1272 30.2127 30.4803 30.7041 30.8517 31.0283 31.1229 31.2979 31.3868 31.5803 31.6154 32.0666 32.1717 32.3603 32.4667 32.5531 32.7332 32.7797 33.2266 33.3976 33.4974 33.7005 33.8353 34.0245 34.3104 34.3641 34.5765 34.6986 34.7842 35.0853 35.1701 35.3877 35.5417 35.8202 36.0661 36.1085 36.2694 36.3708 36.5362 36.5891 36.8624 36.9916 37.2245 37.4028 37.5870 37.7429 37.8196 37.9065 38.0768 38.1697 38.2891 38.4345 38.6920 38.7315 38.9436 39.1775 39.4879 39.5486 39.6921 39.7685 39.9417 40.0700 40.1774 40.5956 40.7482 40.8187 40.8958 41.1063 41.3689 41.4031 41.7200 41.7641 41.8473 42.0194 42.1793 42.2963 42.3074 42.4889 42.6055 42.7245 42.9138 43.0933 43.2847 43.4108 43.4721 43.5646 43.7430 44.0752 44.2165 44.2348 44.5296 44.6434 44.7520 44.7976 44.9361 45.1053 45.2187 45.4686 45.6995 45.7889 45.9368 46.0912 46.3583 46.5074 46.5490 46.8595 46.9437 47.1847 47.3859 47.4606 47.7630 47.9164 48.0423 48.1891 48.2368 48.3821 48.4757 48.6582 48.9457 49.1778 49.3894 49.4452 49.6146 49.8102 50.0439 50.1465 50.2023 50.4562 50.6783 50.9711 51.1949 51.4512 51.6130 51.7774 51.8540 52.0658 52.3121 52.4852 52.6756 52.8279 52.8798 53.2438 53.4800 53.6207 54.0130 54.2100 54.6346 54.8277 54.9856 55.2364 55.4913 55.9361 56.2103 56.6373 57.0243 57.3560 57.5591 57.6023 57.8643 58.1943 58.2058 58.6865 58.7299 58.9102 58.9777 59.3484 59.5808 59.7321 59.7529 60.0324 60.1672 60.4671 60.8525 61.1243 61.1994 61.4439 61.8180 62.0762 62.3673 62.7112 62.8512 62.9965 63.1602 63.5055 63.5999 63.6871 64.3117 64.5327 64.7193 64.9092 65.0341 65.4461 65.5018 65.7991 65.8628 66.2163 66.3154 66.3537 66.5399 66.9802 67.3644 67.5207 67.8567 67.9919 68.6205 68.7179 69.0532 69.4642 69.7708 70.4193 70.5802 71.2773 71.6343 71.7738 72.1415 72.3569 72.6855 73.1074 73.2846 73.6231 73.8728 74.1389 74.2660 74.4039 74.8007 74.9916 75.0625 75.2814 75.4461 75.5602 75.8847 76.2762 76.6137 76.8884 77.0550 77.1561 77.3083 77.5448 77.6349 77.7123 77.9704 78.4285 78.4560 78.4956 78.7646 78.9297 78.9605 79.2398 79.2897 79.3721 79.6489 79.8979 80.3505 80.4446 80.5714 80.7842 80.9378 81.0128 81.1948 81.2988 81.6087 81.6896 81.8575 82.0123 82.0771 82.2421 82.4111 82.5793 82.6949 82.9743 83.1027 83.2851 83.3897 83.4553 83.6274 83.8814 84.1003 84.2631 84.4761 84.4897 84.6630 84.8102 85.0452 85.1951 85.3157 85.3578 85.6758 85.7954 85.9302 86.1519 86.3478 86.5444 86.6208 86.9324 86.9832 87.3105 87.3898 87.7276 87.8098 88.0469 88.1042 88.2744 88.5510 88.6691 88.7311 88.9868 89.0882 89.2282 89.2819 89.4721 89.5568 89.7176 89.8928 89.9789 90.1609 90.2567 90.4485 90.5790 90.7163 90.9021 91.1169 91.2947 91.5273 91.6143 91.8539 91.9079 92.2310 92.2948 92.3587 92.5873 92.7405 93.0584 93.1682 93.3077 93.3971 93.5442 93.5734 93.7160 93.7911 93.9561 94.0593 94.3226 94.4758 94.5803 94.6762 94.8325 95.0898 95.1863 95.3622 95.7336 95.7838 96.0588 96.3854 96.4772 96.5005 96.7420 96.7532 97.0165 97.2608 97.3952 97.6561 97.7631 97.8795 98.1226 98.2473 98.3695 98.6212 98.8893 98.9565 99.2031 99.2348 99.2636 99.5847 99.7095 99.8594 99.9422 100.0074 100.1996 100.4961 100.7565 100.9194 101.0705 101.1512 101.5072 101.6571 101.7452 101.8948 102.1142 102.1649 102.5117 102.9176 103.0012 103.2251 103.3513 103.4514 103.5909 103.6769 104.0489 104.1146 104.2876 104.4992 104.6048 104.7486 105.0816 105.1225 105.3348 105.5886 105.6383 105.7607 105.9107 106.1034 106.3075 106.3634 106.7761 107.0093 107.0705 107.2888 107.3770 107.5625 107.5674 107.6945 107.7384 107.8307 108.2944 108.5802 108.7010 108.8775 109.0412 109.2845 109.4521 109.6068 109.7958 110.0046 110.1292 110.2216 110.4428 110.5872 110.8141 110.9633 111.0347 111.3169 111.4953 111.9653 112.1032 112.2020 112.3794 112.5610 112.9816 113.0516 113.2623 113.4913 113.5664 113.7851 113.9711 114.1188 114.3493 114.5061 114.5287 114.6833 114.9925 115.0770 115.3165 115.4231 115.5371 115.9529 116.0426 116.2571 116.3439 116.5884 116.6378 116.7531 116.9269 117.1613 117.2657 117.4139 117.8016 117.9319 118.2265 118.3134 118.4071 118.4649 118.5818 118.8681 119.0045 119.0520 119.2798 119.4431 119.6112 119.9399 120.1110 120.2202 120.2546 120.7152 121.0087 121.0480 121.1371 121.3205 121.5732 121.6577 121.7286 121.9426 122.2146 122.4924 122.8910 123.0900 123.3564 123.4879 123.6670 123.7800 124.1158 124.3386 124.5778 125.0347 125.3982 125.7650 126.0126 126.2589 126.3299 126.6569 126.9759 127.1841 127.3740 127.5658 127.7095 127.9847 128.1265 128.4898 128.9518 129.0449 129.0802 129.2396 129.8245 129.9902 130.1125 130.3088 130.4575 130.7195 130.8302 131.2266 131.4471 131.6244 131.8133 131.9992 132.1642 132.1900 132.4700 132.5229 132.9291 133.2034 133.3506 133.5070 133.5645 133.7049 134.0478 134.3044 134.4021 134.5785 134.7144 134.8280 135.1983 135.4378 135.6541 135.8836 136.1239 136.4174 136.6355 136.8998 137.2571 137.3041 137.5902 137.6775 137.6936 138.1812 138.2896 138.5926 138.9790 139.1458 139.3423 139.7644 139.8941 139.9896 140.1366 140.4866 140.5959 141.0984 141.3296 141.5072 141.8096 141.9777 142.1637 142.2981 142.4380 143.4389 143.4977 143.6980 143.8762 144.1643 144.3501 144.5753 144.9657 145.1213 145.9417 146.0895 146.3654 146.6318 146.7460 146.8150 147.1131 147.3155 147.6557 147.7176 147.9473 148.1646 148.3409 148.6178 149.0033 149.1694 149.3573 149.7548 149.8267 150.2161 150.3683 150.4231 150.8930 151.0003 151.3504 151.7339 151.8684 151.9055 152.2648 152.6134 152.9668 153.1946 153.3673 154.0245 154.1181 154.8525 154.9561 155.4532 155.5041 155.8511 156.2609 156.3235 156.5432 156.8529 157.0559 157.3399 157.5687 157.6608 157.9592 158.4979 158.6698 159.0493 159.4610 159.8573 159.9240 160.1534 160.6499 160.7239 161.1780 161.4685 161.8382 162.2687 162.5986 162.9030 163.7663 164.2322 164.6944 166.2776 167.9436 169.8303 171.2740 171.5560 172.7545 176.8204 178.9999 181.3165 183.6053 186.5640 186.9224 189.1394 193.8158 197.2500 197.9226 206.0887 210.1019 221.6568 223.0055 223.4989 227.3672 229.5527 294.8972 297.4662 312.5458 616.8963 626.7351 628.0902 628.7301 634.2198 635.2355 636.8193 638.1569 640.8574 642.2727 643.1387 644.6124 645.5282 648.1714 649.4418 651.9312 656.0694 711.9536 879.7929 884.7309 902.8855 1214.6185 -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 39 40 41 42 43 Cl O N N N C C 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 H H H H H -0.107672 -0.405001 0.130621 -0.367817 -0.407709 0.331271 0.235211 -0.057229 -0.235289 -0.189687 -0.189572 -0.126700 -0.373506 -0.342048 0.068429 0.061498 -0.217563 -0.245676 -0.154280 -0.167560 0.067814 0.098846 0.086293 0.084312 0.082065 0.076185 0.099131 0.137264 0.119169 0.100020 0.108644 0.099239 0.106102 0.099587 0.106433 0.101575 0.089931 0.206791 0.165174 0.141061 0.143616 0.141613 0.140051 0.159362 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 Cl O N N N C C 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 H H H H H 17.1077 8.4050 6.8694 7.3678 7.4077 5.6687 5.7648 6.0572 6.2353 6.1897 6.1896 6.1267 6.3735 6.3420 5.9316 5.9385 6.2176 6.2457 6.1543 6.1676 5.9322 5.9012 0.9137 0.9157 0.9179 0.9238 0.9009 0.8627 0.8808 0.9000 0.8914 0.9008 0.8939 0.9004 0.8936 0.8984 0.9101 0.7932 0.8348 0.8589 0.8564 0.8584 0.8599 0.8406 17.0000 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1077 -0.4050 0.1306 -0.3678 -0.4077 0.3313 0.2352 -0.0572 -0.2353 -0.1897 -0.1896 -0.1267 -0.3735 -0.3420 0.0684 0.0615 -0.2176 -0.2457 -0.1543 -0.1676 0.0678 0.0988 0.0863 0.0843 0.0821 0.0762 0.0991 0.1373 0.1192 0.1000 0.1086 0.0992 0.1061 0.0996 0.1064 0.1016 0.0899 0.2068 0.1652 0.1411 0.1436 0.1416 0.1401 0.1594 1.1972 2.0505 3.3403 2.8243 3.0382 3.8998 3.7651 3.7478 3.9606 3.9311 3.9269 3.7904 3.9569 3.9218 3.4535 4.0727 3.9989 3.9866 3.9952 4.0460 4.0199 3.8106 1.0254 1.0185 1.0257 1.0202 1.0011 0.9955 1.0117 1.0275 1.0121 0.9974 0.9968 1.0059 1.0009 1.0018 1.0121 1.0262 1.0027 1.0054 1.0155 1.0063 1.0083 0.9972 1.1972 2.0505 3.3403 2.8243 3.0382 3.8998 3.7651 3.7478 3.9606 3.9311 3.9269 3.7904 3.9569 3.9218 3.4535 4.0727 3.9989 3.9866 3.9952 4.0460 4.0199 3.8106 1.0254 1.0185 1.0257 1.0202 1.0011 0.9955 1.0117 1.0275 1.0121 0.9974 0.9968 1.0059 1.0009 1.0018 1.0121 1.0262 1.0027 1.0054 1.0155 1.0063 1.0083 0.9972 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9841 0.9645 0.9825 1.0394 0.8757 1.3526 1.5990 1.5829 1.3842 1.0130 0.9575 0.8681 0.9228 0.8862 0.9022 0.9178 0.8696 1.0228 0.9433 1.0133 1.0162 1.0164 1.0158 0.9979 1.0107 0.7776 1.0245 1.0361 0.9924 0.9954 0.9950 0.9899 0.9849 0.9989 1.3332 1.3230 0.9571 1.4663 0.9889 1.5012 0.9821 1.3812 0.9817 1.3667 0.9814 0.9664 0 21 1 5 1 37 2 3 2 10 2 15 3 20 4 15 4 20 5 6 5 7 5 10 6 8 6 12 6 13 7 9 7 11 7 22 8 9 8 23 8 24 9 25 9 26 10 27 10 28 11 14 11 29 11 30 12 31 12 32 12 33 13 34 13 35 13 36 14 16 14 17 15 38 16 18 16 39 17 19 17 40 18 21 18 41 19 21 19 42 20 43 -0.025852514 -1360.880096766898 -40.11448 36.88689 -3.22759 -2.54207 2.61020 0.06813 -2.54155 2.62414 0.08259 3.22937 8.20840