Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 Cl F F F 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 1 2 2 2 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/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 1294 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 934 ENuc 2158.4283484433 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 5.851e-06 Time for diagonalization 0.653 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.848 sec Total time needed 1.505 sec 17 9 9 9 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 1 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/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" 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 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! ( 0.7s) GEPOL surface points 1679 GEPOL Volume 2428.3186 GEPOL Surface-area 1221.0791 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 1.0s -1579.97847925 2158.42834844 -3738.40682769 -6458.98272987 2720.57590217 -0.02384560 -3154.90463551 1574.92615626 2.00320797 88.999947312975 88.999947312975 177.999894625949 -123.747052223018 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4302 -675.5181 -675.4137 -675.4111 -523.8143 -394.4940 -392.9143 -392.2671 -286.7105 -282.8177 -281.6338 -281.5086 -281.4837 -281.3688 -280.7764 -280.7417 -280.5096 -280.4540 -280.3603 -280.1706 -280.1266 -279.3727 -279.0277 -260.7291 -199.5649 -199.3325 -199.3266 -39.3172 -36.8030 -36.7126 -32.1322 -31.5989 -29.7989 -28.0641 -27.4977 -26.3132 -24.8652 -24.8107 -24.0127 -23.6690 -22.8770 -22.5417 -21.3559 -21.0062 -20.6295 -20.0429 -19.4735 -19.2791 -19.1448 -18.9178 -18.7048 -18.3502 -17.5765 -16.9190 -16.8294 -16.4306 -16.1295 -15.9318 -15.9050 -15.7795 -15.5445 -15.2085 -14.9997 -14.8656 -14.6924 -14.6220 -14.5175 -14.2720 -14.1650 -14.0649 -14.0099 -13.8934 -13.5029 -13.2928 -13.1321 -12.7958 -12.4235 -12.2430 -11.9452 -11.6394 -11.4079 -11.3660 -11.0578 -10.5103 -10.0966 -10.0691 -9.9849 -9.0420 -8.7453 0.6309 1.0016 1.2728 2.9744 3.0390 3.2844 3.6402 3.9144 4.0076 4.0563 4.4984 4.5565 4.7184 4.9038 4.9434 5.0534 5.1725 5.2766 5.3895 5.5076 5.7107 5.8805 5.9672 5.9812 6.1771 6.3914 6.5348 6.6508 6.8584 6.9236 7.0326 7.2017 7.3811 7.5146 7.5530 7.7403 7.7935 8.0267 8.1383 8.3143 8.4165 8.5659 8.6626 8.7328 8.8807 8.9477 9.0331 9.0928 9.1999 9.4419 9.5665 9.6192 9.7473 9.8472 10.0902 10.1004 10.2235 10.2790 10.4788 10.7471 10.9603 11.0261 11.0940 11.2539 11.6787 11.7396 11.8257 12.0339 12.1054 12.2908 12.4185 12.5208 12.5334 12.6899 12.8117 12.9941 13.1350 13.2120 13.3691 13.4137 13.5062 13.6157 13.6581 13.8949 14.0313 14.0431 14.1483 14.2322 14.2878 14.4374 14.5800 14.7201 14.7708 14.8441 14.9147 15.1123 15.1562 15.2632 15.3882 15.4291 15.5946 15.6491 15.7525 15.9241 16.1797 16.2043 16.3914 16.6009 16.7080 17.0297 17.0472 17.1700 17.4343 17.4898 17.6247 17.7962 18.0776 18.2210 18.3284 18.5499 18.7672 18.8621 19.1523 19.2399 19.4350 19.5580 19.9215 20.0278 20.1266 20.1696 20.2762 20.5136 20.6850 20.7746 20.9699 21.1448 21.3309 21.5399 21.6676 21.9031 21.9966 22.1904 22.3239 22.4815 22.5795 22.7123 22.7998 22.9059 23.0630 23.3377 23.5920 23.6474 23.9097 23.9397 24.0712 24.4066 24.5987 24.7590 25.1254 25.2504 25.5449 25.6654 25.7384 25.8636 26.0332 26.3388 26.5163 26.7779 26.8563 27.2440 27.3798 27.4349 27.7098 27.7790 27.8160 28.1652 28.4202 28.4586 28.6327 28.7341 28.8487 28.9180 29.1544 29.2428 29.5143 29.5371 29.6934 29.9216 30.1634 30.3445 30.4949 30.6806 30.9550 31.0174 31.3252 31.4055 31.6172 31.8010 31.9363 32.0763 32.2819 32.3578 32.6261 32.8684 32.9606 33.2661 33.4273 33.5515 33.5780 33.8999 33.9322 34.0700 34.3798 34.5637 34.8656 34.9072 35.1883 35.2553 35.5118 35.6602 35.7745 36.0763 36.1180 36.2486 36.6274 36.8548 37.0717 37.1517 37.3961 37.5225 37.6793 38.0130 38.3700 38.4360 38.5504 38.9829 39.1125 39.2819 39.6861 39.8444 39.8626 40.0237 40.1574 40.4412 40.7056 40.7752 40.8957 41.0172 41.1810 41.5905 41.7665 41.9333 42.0893 42.2706 42.3429 42.6486 42.7752 42.8230 42.9538 43.0161 43.1474 43.2941 43.6203 43.7391 43.8210 44.0772 44.2891 44.4906 44.8627 44.9494 44.9718 45.2637 45.4064 45.7789 46.0832 46.3242 46.5784 46.6455 46.7412 46.7989 46.9530 47.3193 47.5294 47.8035 47.8297 48.1838 48.4069 48.5583 48.7966 49.0316 49.1408 49.2138 49.3846 50.0007 50.1640 50.3948 50.6226 50.7445 51.0433 51.0641 51.2699 51.3783 51.7614 51.9382 52.1292 52.1626 52.4743 52.8423 53.2795 53.7565 53.9580 54.3411 54.5379 54.6601 54.7907 54.9746 55.2442 55.4604 55.7109 55.9207 56.4306 56.7299 57.0261 57.3363 57.4996 57.5475 57.8802 57.9684 58.3700 58.8102 59.1305 59.3498 59.4454 59.7049 59.8061 60.2626 60.3693 60.6062 60.6154 61.0515 61.3279 61.4165 61.7092 61.9952 62.5018 62.6616 62.7985 63.0505 63.3597 63.5058 63.8203 64.0147 64.1174 64.4324 64.6461 64.7635 65.1345 65.3702 65.4863 65.7506 66.2020 66.2306 66.6322 66.7644 66.8480 66.8971 67.0411 67.3898 67.6407 67.9206 68.3207 68.6924 68.8487 69.2535 69.4476 69.6692 70.2302 70.7889 71.0411 71.4614 71.5559 71.7787 72.0491 72.1787 72.6573 72.8868 73.0529 73.5193 73.6020 73.8697 74.0293 74.2098 74.5665 74.9452 75.0085 75.2479 75.3981 75.6167 76.0650 76.2519 76.5067 76.7634 77.0380 77.4818 77.7900 78.2144 78.5213 78.6094 78.6993 78.8021 79.1777 79.2931 79.4452 79.6268 79.8585 80.0154 80.1023 80.4007 80.7089 80.8413 81.1676 81.2295 81.4577 81.5951 81.6192 81.8141 81.8551 82.1076 82.2728 82.4618 82.7857 82.9685 83.0609 83.1431 83.3157 83.6157 83.6794 83.8662 83.9588 84.1072 84.3402 84.4128 84.4811 84.6529 84.9847 85.1108 85.1513 85.3132 85.4500 85.5386 85.9774 86.0935 86.3202 86.5901 86.6645 86.7136 86.7469 86.9638 87.1396 87.2180 87.5551 87.6535 87.7561 87.8627 88.0379 88.2248 88.4416 88.5422 88.7016 88.8459 89.0459 89.2417 89.4134 89.4254 89.7038 89.7458 89.8040 89.9351 90.0815 90.2405 90.4497 90.6467 90.7108 91.0950 91.1917 91.2280 91.5960 91.6908 91.7343 92.0167 92.1964 92.2956 92.4157 92.6317 92.7626 92.9845 93.4537 93.6126 93.7831 94.0984 94.3391 94.3839 94.7706 94.8940 95.1590 95.2165 95.4620 95.7334 95.8485 96.0589 96.1441 96.4118 96.5801 96.7256 96.8300 97.0642 97.3376 97.4809 97.6177 97.8947 98.1818 98.5276 98.6387 99.0456 99.1335 99.2313 99.3379 99.6444 99.7378 100.1602 100.1993 100.4648 100.8519 101.1231 101.1964 101.3014 101.7237 101.9696 102.4034 102.5833 102.7205 102.9573 103.0341 103.1882 103.2994 103.4615 103.7894 103.8308 104.0746 104.3435 104.5471 104.8154 104.9357 105.0151 105.1257 105.3000 105.6866 105.8116 106.0558 106.1014 106.3916 106.4218 106.6421 106.9060 107.0087 107.3291 107.5978 107.7313 107.9777 108.2461 108.4513 108.5543 108.9014 109.0309 109.1821 109.3885 109.5967 109.6970 109.8758 110.2161 110.3839 110.4710 110.5967 110.8882 111.0615 111.2216 111.3729 111.4333 111.7278 111.9989 112.0990 112.2875 112.4211 112.6680 112.9752 113.0879 113.1704 113.5176 113.8839 114.2630 114.4274 114.5180 114.7336 114.9762 115.2597 115.3866 115.6133 115.8726 116.0360 116.3077 116.4226 116.6159 116.7940 117.0597 117.6047 117.6597 118.0368 118.0979 118.1857 118.4867 118.5645 118.8125 119.0749 119.3935 119.4850 119.9938 120.3287 120.6490 120.8642 120.9612 121.0518 121.1522 121.3849 121.4856 121.6049 121.6910 122.0577 122.2174 122.5381 122.9162 123.0534 123.3485 123.4946 123.9808 124.1825 124.8923 125.0702 125.4267 125.6926 126.0413 126.4141 126.7216 127.2601 127.5552 127.9225 128.2586 128.5711 129.0956 129.4305 130.0401 130.3011 130.6093 130.7195 131.1345 131.4742 131.7554 132.1876 132.4461 132.7795 133.0414 133.4740 134.0399 134.2458 134.3048 134.5652 134.6900 135.0894 135.2936 135.3977 135.8000 135.8488 136.2489 136.5511 136.8128 137.1541 137.7957 138.0926 138.2879 138.5243 138.8347 139.0264 139.3291 139.6565 140.1720 140.2069 140.7948 141.0074 141.3590 141.7642 142.2252 142.6433 143.1097 143.4134 143.6230 143.8266 144.0421 144.4479 144.9421 145.2653 145.7831 146.3756 146.4930 146.8020 147.0440 147.3015 147.8962 148.0511 148.1388 148.3691 148.6069 148.8843 149.2070 149.2738 149.5053 149.6556 150.0850 150.6391 150.7667 150.9263 151.2693 151.5193 152.0814 152.3658 152.6304 152.9850 153.2940 153.3821 153.4330 154.0052 154.4430 154.8878 155.1129 155.3962 155.5823 156.2998 156.5532 156.8870 157.2466 157.4255 157.9976 158.3906 158.7202 159.0948 159.3654 160.1352 160.7865 161.9131 162.7903 163.9687 164.9382 165.8553 166.1508 168.8823 169.8094 169.9820 170.7128 171.2933 173.5162 175.2831 175.9147 176.5669 176.8427 187.4867 188.0652 188.4962 188.6489 188.8602 188.9311 189.0380 189.2147 189.3604 189.4723 189.6763 191.6951 192.4405 192.6103 193.5857 194.5823 194.9242 195.6974 196.7808 203.0224 203.1842 205.0415 205.0671 206.2705 206.3580 209.2042 210.2064 221.4606 222.8776 223.3283 227.1879 228.1765 228.9504 229.2252 229.4778 233.0174 233.8835 235.8336 238.9013 240.9166 241.6796 244.8405 246.3573 247.6640 249.9084 250.8546 251.9985 294.7262 297.3155 312.4022 614.8317 625.7704 626.0928 629.3476 632.6992 634.8948 636.1088 636.6990 639.2570 640.4659 642.4922 645.6587 646.4265 646.9900 652.8749 713.2390 883.5797 895.9121 905.7692 1211.0310 1558.7418 1560.5801 1566.8300 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 Cl F F F 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 -0.088467 -0.176177 -0.177709 -0.171177 -0.341668 -0.032401 -0.293818 -0.376159 0.226027 -0.001296 0.014526 0.057758 -0.106857 -0.154153 -0.166438 -0.085795 -0.119227 -0.252053 0.070637 0.564131 -0.111536 0.085280 -0.117788 0.144769 0.122667 0.089130 0.086014 0.065992 0.061654 0.151603 0.133587 0.179712 0.080468 0.073576 0.092445 0.159545 0.147250 0.165944 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 Cl F F F 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 17.0885 9.1762 9.1777 9.1712 8.3417 7.0324 7.2938 7.3762 5.7740 6.0013 5.9855 5.9422 6.1069 6.1542 6.1664 6.0858 6.1192 6.2521 5.9294 5.4359 6.1115 5.9147 6.1178 0.8552 0.8773 0.9109 0.9140 0.9340 0.9383 0.8484 0.8664 0.8203 0.9195 0.9264 0.9076 0.8405 0.8527 0.8341 17.0000 9.0000 9.0000 9.0000 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 -0.0885 -0.1762 -0.1777 -0.1712 -0.3417 -0.0324 -0.2938 -0.3762 0.2260 -0.0013 0.0145 0.0578 -0.1069 -0.1542 -0.1664 -0.0858 -0.1192 -0.2521 0.0706 0.5641 -0.1115 0.0853 -0.1178 0.1448 0.1227 0.0891 0.0860 0.0660 0.0617 0.1516 0.1336 0.1797 0.0805 0.0736 0.0924 0.1595 0.1473 0.1659 1.2147 1.1226 1.1257 1.1255 1.9395 3.3252 3.0186 3.1174 3.9331 3.9608 3.8925 3.9983 3.9376 3.8399 3.9955 3.9814 3.9044 3.9181 4.0577 4.4099 3.9862 3.8505 4.0431 0.9864 0.9981 0.9966 0.9927 1.0120 1.0117 1.0022 1.0247 1.0063 1.0129 1.0040 1.0046 1.0020 1.0020 1.0000 1.2147 1.1226 1.1257 1.1255 1.9395 3.3252 3.0186 3.1174 3.9331 3.9608 3.8925 3.9983 3.9376 3.8399 3.9955 3.9814 3.9044 3.9181 4.0577 4.4099 3.9862 3.8505 4.0431 0.9864 0.9981 0.9966 0.9927 1.0120 1.0117 1.0022 1.0247 1.0063 1.0129 1.0040 1.0046 1.0020 1.0020 1.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 1.0022 1.1325 1.1403 1.1097 0.9644 0.9240 1.0538 1.0833 1.1792 1.8105 1.0626 1.7574 1.2957 0.9625 0.9651 0.9734 0.9795 0.9842 0.9796 1.3588 1.3946 0.9441 0.9981 1.0047 1.3992 0.9956 1.4437 0.9815 1.4013 0.9501 1.7278 0.9528 0.9907 0.9898 0.9969 0.9555 1.3661 0.9750 0.9696 0 21 1 19 2 19 3 19 4 9 4 10 5 8 5 16 5 18 6 8 6 11 7 18 7 22 8 9 9 23 9 24 10 12 10 25 10 26 11 13 11 14 12 17 12 27 12 28 13 15 13 19 14 20 14 29 15 21 15 30 16 22 16 31 17 32 17 33 17 34 18 35 20 21 20 36 22 37 -0.018573038 -1579.997052288883 32.26036 -33.11479 -0.85443 17.82671 -16.11829 1.70841 4.21549 -2.93477 1.28073 2.29978 5.84557