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 2124.6311029812 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 5.882e-06 Time for diagonalization 0.671 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.358 sec Total time needed 1.031 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! ( 0.5s) GEPOL surface points 1662 GEPOL Volume 2423.4794 GEPOL Surface-area 1243.4157 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.9s -1579.97948424 2124.63110298 -3704.61058722 -6391.29066646 2686.68007924 -0.02509867 -3154.89896905 1574.91948481 2.00321286 88.999989792165 88.999989792165 177.999979584329 -123.746200944597 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 -2765.4363 -675.5184 -675.4253 -675.4110 -523.8926 -394.4956 -392.9113 -392.2666 -286.7178 -282.8272 -281.6454 -281.5157 -281.5001 -281.3676 -280.8140 -280.7391 -280.5168 -280.4526 -280.3687 -280.1936 -280.1225 -279.3933 -279.1532 -260.7358 -199.5715 -199.3391 -199.3332 -39.3189 -36.8024 -36.7222 -32.1551 -31.6070 -29.8079 -28.0715 -27.4987 -26.3234 -24.8745 -24.8446 -24.0566 -23.6684 -22.9709 -22.5603 -21.3288 -20.8758 -20.6238 -20.0626 -19.4849 -19.2914 -19.1508 -19.0934 -18.6888 -18.3416 -17.5894 -16.9262 -16.6996 -16.4279 -16.3266 -15.9513 -15.9057 -15.7747 -15.5890 -15.2310 -15.0868 -14.8939 -14.8219 -14.6196 -14.5601 -14.2254 -14.1580 -14.0798 -14.0419 -13.8573 -13.4008 -13.3084 -13.0461 -12.7429 -12.4471 -12.3642 -12.1681 -11.5601 -11.5129 -11.3713 -11.0640 -10.5164 -10.1259 -10.0882 -10.0408 -9.0392 -8.7504 0.5331 1.0421 1.3097 2.9636 3.1032 3.2445 3.5632 3.7355 4.0643 4.2698 4.4088 4.5310 4.6498 4.8926 4.9743 5.0386 5.1503 5.3631 5.5523 5.6116 5.6891 5.7979 5.9961 6.1808 6.3320 6.3457 6.4136 6.7529 6.8029 6.9429 6.9708 7.2018 7.2245 7.4541 7.5259 7.6336 7.7102 7.9406 8.2370 8.3111 8.3295 8.4141 8.6340 8.6676 8.8460 8.9783 9.0010 9.0898 9.2110 9.4789 9.5945 9.6612 9.9177 9.9604 9.9837 10.1097 10.2666 10.4245 10.7141 10.8176 10.9165 10.9474 11.1387 11.2469 11.5111 11.6582 11.7909 11.9371 12.0595 12.1987 12.2753 12.3203 12.5198 12.6055 12.7064 12.9714 13.0816 13.1998 13.2635 13.3028 13.4565 13.5599 13.6314 13.8556 13.9722 14.0376 14.1170 14.1854 14.2995 14.3445 14.4545 14.5695 14.8118 14.8856 15.0449 15.1422 15.2025 15.2915 15.4581 15.5873 15.8142 15.8202 15.8792 16.1441 16.2281 16.3487 16.5325 16.6436 16.8992 16.9449 16.9984 17.2360 17.4988 17.5437 17.5826 17.8108 17.9477 18.2304 18.3043 18.4761 18.6907 18.7129 18.9638 19.2115 19.4217 19.6551 19.7397 19.9954 20.1072 20.1724 20.2905 20.3490 20.6625 20.7275 20.9105 21.0006 21.1366 21.3608 21.6202 21.8116 22.0902 22.1829 22.2713 22.4322 22.6036 22.6302 22.7203 22.7498 22.9042 23.2776 23.5777 23.5937 23.7191 23.8784 24.0547 24.1452 24.4337 24.5382 24.8023 24.8764 25.0227 25.3778 25.5243 25.7519 25.8295 26.1836 26.5529 26.6388 26.8379 26.9489 27.2720 27.3856 27.4714 27.7557 27.8163 28.0457 28.2851 28.3401 28.5151 28.7310 28.8082 28.8640 29.0084 29.1292 29.2944 29.4939 29.6084 29.7304 29.7751 30.1360 30.3000 30.6236 30.7256 31.0160 31.1770 31.1997 31.5399 31.6086 31.8709 31.9982 32.2471 32.4552 32.5572 32.6697 32.7474 32.9297 33.0629 33.4314 33.7185 34.0597 34.1683 34.3008 34.5206 34.5595 34.7793 34.9435 35.0033 35.3508 35.5155 35.7320 35.9114 36.0145 36.0239 36.4535 36.5768 36.8103 37.2109 37.3132 37.3819 37.5553 37.7695 37.9162 38.1809 38.5167 38.5606 38.6707 38.9066 39.2187 39.4626 39.5801 39.8385 39.9721 40.1127 40.1406 40.4682 40.7651 40.9160 41.0593 41.1797 41.2416 41.6752 41.7997 41.9489 42.1060 42.2555 42.4293 42.5687 42.6545 42.9320 43.0310 43.1823 43.3179 43.5058 43.8106 43.8347 43.8813 44.1052 44.5356 44.7076 44.9228 44.9389 45.2145 45.4538 45.6039 46.0110 46.0319 46.4151 46.5644 46.6781 46.7559 46.8424 46.9772 47.3303 47.4988 47.8624 48.0327 48.0710 48.3635 48.7064 48.8965 49.0528 49.2822 49.5881 49.7789 50.0676 50.3159 50.4994 50.7136 50.9413 50.9630 51.0916 51.4595 51.5940 51.8905 52.0466 52.2342 52.4251 52.8055 53.3727 53.7124 53.9024 54.2605 54.4417 54.6121 54.7026 55.0132 55.0716 55.3319 55.6653 55.7917 56.3587 56.5806 56.6761 57.2170 57.4448 57.5766 57.9304 57.9735 58.0268 58.4785 58.8186 58.9331 59.2609 59.4055 59.5613 59.7773 60.2022 60.5118 60.6498 60.9189 61.1551 61.3062 61.7414 61.9188 62.1760 62.4902 62.7676 62.9464 63.0284 63.4267 63.6780 63.8870 63.9642 64.3177 64.4274 64.7458 64.8145 65.3526 65.5678 65.5953 65.8256 66.1871 66.2328 66.5917 66.8214 66.9852 67.0362 67.3938 67.6682 67.8207 68.1108 68.5015 68.7309 69.1878 69.5127 69.8052 70.2395 70.8757 71.0870 71.1453 71.3910 71.5868 71.8382 72.3463 72.6366 72.8261 72.9920 73.0744 73.6069 73.6276 73.9732 74.2251 74.6232 74.8336 74.9928 75.1682 75.2145 75.4822 75.5443 75.8021 76.0753 76.5347 76.8343 76.9523 77.5070 78.3415 78.4846 78.5706 78.7799 79.0460 79.1389 79.3543 79.4738 79.7074 79.8534 80.0493 80.3934 80.4607 80.6182 80.8991 80.9376 81.1901 81.2064 81.3626 81.5035 81.5968 81.6725 81.9038 82.2569 82.3319 82.5062 82.7816 83.0419 83.1433 83.2537 83.5214 83.6140 83.7094 83.9616 84.0454 84.1391 84.3159 84.4980 84.5280 84.7812 84.8704 84.9766 85.2561 85.4179 85.6377 85.7368 85.9862 86.2883 86.3059 86.5205 86.5851 86.8815 86.9474 87.1556 87.2848 87.4606 87.6313 87.7998 88.0435 88.0879 88.1804 88.3218 88.6607 88.7500 88.8866 88.9198 89.4243 89.4620 89.4888 89.5888 89.6956 89.7740 89.9176 90.0119 90.1582 90.3188 90.5328 90.6141 90.6898 91.0390 91.0922 91.3715 91.5299 91.7067 91.7599 91.9076 92.0585 92.2176 92.4763 92.6184 92.8306 93.0761 93.4682 93.6874 93.8136 93.8290 94.3000 94.3568 94.7665 94.8249 95.0606 95.2945 95.6144 95.7727 95.9875 96.2345 96.2647 96.4854 96.6000 96.9947 97.1289 97.2686 97.4530 97.6384 97.8346 98.0830 98.3493 98.5912 98.8084 98.9747 99.1035 99.3908 99.5488 99.7426 100.0400 100.3206 100.5026 100.6647 100.7461 101.1262 101.3683 101.3928 101.9319 101.9708 102.2726 102.5322 102.7417 102.9577 103.1687 103.3067 103.4592 103.5726 103.9102 104.0330 104.3123 104.6146 104.9492 105.0107 105.2891 105.3152 105.6851 105.8476 106.0604 106.2049 106.2950 106.3917 106.6631 106.7714 107.1628 107.2237 107.3422 107.4652 107.6331 107.8522 108.1350 108.3416 108.7075 108.8872 109.1283 109.2446 109.2905 109.4381 109.5555 109.7254 109.8983 110.1338 110.3212 110.4793 110.5724 110.6945 111.0971 111.2271 111.4119 111.7101 111.7905 111.8448 112.1684 112.2719 112.6336 112.7375 112.9945 113.1975 113.3419 113.4310 113.9637 114.0434 114.6084 114.6554 114.7153 115.1324 115.2583 115.4937 115.7045 115.9227 116.0099 116.3817 116.6197 116.7518 117.1967 117.6524 117.7357 117.7742 118.0402 118.2374 118.3284 118.5611 118.7323 119.0623 119.2242 119.3571 119.7222 119.8974 120.1902 120.4173 120.7599 120.8776 121.0158 121.1353 121.2922 121.5770 121.6234 121.9525 122.3450 122.7665 122.9163 123.0404 123.3974 123.6145 123.8393 124.3038 124.8310 125.3321 125.3800 126.0451 126.2675 126.6036 126.8205 127.0575 127.5581 127.7482 128.0953 128.8479 129.3819 129.7392 129.9068 130.1126 130.7126 130.9021 131.2679 131.5302 131.6289 131.8692 132.0725 132.9959 133.1370 133.8557 134.0054 134.1278 134.3693 134.3729 134.7052 134.9357 135.2130 135.5435 135.7910 135.9532 136.0404 136.4549 137.1191 137.2906 137.7688 137.8651 138.0646 138.2279 138.6937 138.8100 139.1373 139.3367 139.7878 139.9584 140.4046 140.9653 141.6538 142.0395 142.2478 142.6346 142.9369 143.4501 143.6075 143.9783 144.1874 144.3605 144.6195 145.3551 145.6479 146.1259 146.3636 146.4774 146.9709 147.2103 147.4159 147.7162 148.2811 148.4557 148.5125 148.9313 149.1390 149.2618 149.3237 149.8164 149.8744 150.5863 150.9615 151.2008 151.3731 151.7983 152.1229 152.2876 152.8214 152.9166 153.0306 153.3915 153.9049 154.0277 154.3551 155.0499 155.3550 155.4171 155.5931 155.9375 156.3973 156.9474 156.9784 157.4288 158.0160 158.1784 158.6370 159.1819 159.5145 160.1363 160.6597 161.9958 163.0006 163.7475 164.6483 165.7894 166.0679 168.5975 169.4376 169.9091 170.1062 171.2581 173.4137 175.2714 175.3978 176.2896 177.0801 187.4818 187.6899 188.4709 188.5480 188.6592 188.8544 189.0232 189.1790 189.3288 189.4642 189.6806 191.2039 192.4345 192.5175 193.5257 194.2818 194.6245 195.6277 196.7480 202.9665 203.1526 204.2139 205.0468 206.2784 206.3780 209.1746 210.1838 221.4661 222.8706 223.3210 227.2011 227.9260 228.8725 229.1143 229.4929 232.9199 233.7471 235.8063 238.8399 240.9241 241.6501 244.6397 246.3140 247.6234 247.9348 250.6289 251.9083 294.7256 297.3230 312.4150 614.8301 625.7187 626.0297 629.3127 632.6189 635.0831 635.8218 636.7375 638.8044 639.4793 642.2717 645.6504 645.9231 646.9349 652.8996 713.4060 883.6007 895.7092 905.6663 1210.4693 1558.2193 1560.4343 1566.2688 -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 -0.087373 -0.174945 -0.178748 -0.177559 -0.353294 -0.032981 -0.298043 -0.376630 0.234434 -0.009154 0.027399 0.058034 -0.077437 -0.145190 -0.167319 -0.084333 -0.118114 -0.277535 0.071032 0.557421 -0.110605 0.084694 -0.119239 0.126173 0.146770 0.083639 0.075066 0.062188 0.062380 0.155640 0.133898 0.179234 0.094802 0.079919 0.082046 0.160059 0.147215 0.166457 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 17.0874 9.1749 9.1787 9.1776 8.3533 7.0330 7.2980 7.3766 5.7656 6.0092 5.9726 5.9420 6.0774 6.1452 6.1673 6.0843 6.1181 6.2775 5.9290 5.4426 6.1106 5.9153 6.1192 0.8738 0.8532 0.9164 0.9249 0.9378 0.9376 0.8444 0.8661 0.8208 0.9052 0.9201 0.9180 0.8399 0.8528 0.8335 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 -0.0874 -0.1749 -0.1787 -0.1776 -0.3533 -0.0330 -0.2980 -0.3766 0.2344 -0.0092 0.0274 0.0580 -0.0774 -0.1452 -0.1673 -0.0843 -0.1181 -0.2775 0.0710 0.5574 -0.1106 0.0847 -0.1192 0.1262 0.1468 0.0836 0.0751 0.0622 0.0624 0.1556 0.1339 0.1792 0.0948 0.0799 0.0820 0.1601 0.1472 0.1665 1.2158 1.1244 1.1162 1.1258 1.9511 3.3299 3.0198 3.1165 3.9131 3.9881 3.8961 3.9973 3.8998 3.8343 3.9926 3.9775 3.9042 3.9568 4.0572 4.4263 3.9874 3.8595 4.0434 0.9976 0.9828 0.9926 0.9921 1.0118 1.0097 0.9980 1.0243 1.0057 1.0029 1.0012 1.0016 1.0014 1.0021 0.9998 1.2158 1.1244 1.1162 1.1258 1.9511 3.3299 3.0198 3.1165 3.9131 3.9881 3.8961 3.9973 3.8998 3.8343 3.9926 3.9775 3.9042 3.9568 4.0572 4.4263 3.9874 3.8595 4.0434 0.9976 0.9828 0.9926 0.9921 1.0118 1.0097 0.9980 1.0243 1.0057 1.0029 1.0012 1.0016 1.0014 1.0021 0.9998 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0044 1.1362 1.1118 1.1400 0.9699 0.9379 1.0524 1.0834 1.1807 1.8134 1.0704 1.7554 1.2962 0.9644 0.9678 0.9722 0.9660 0.9777 0.9812 1.3594 1.3915 0.9433 0.9960 0.9971 1.4012 1.0005 1.4395 0.9739 1.3991 0.9507 1.7273 0.9527 0.9940 0.9914 0.9918 0.9552 1.3727 0.9746 0.9694 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 -0.017698739 -1579.997182978212 35.90013 -36.65198 -0.75185 25.19136 -22.89521 2.29615 4.60040 -4.94424 -0.34383 2.44046 6.20315