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 2160.5045669146 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 5.806e-06 Time for diagonalization 0.509 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.184 sec Total time needed 0.696 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 "WATER" 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 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.4s) GEPOL surface points 1546 GEPOL Volume 2412.7664 GEPOL Surface-area 1218.5317 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -1579.96673596 2160.50456691 -3740.47130288 -6463.07034633 2722.59904345 -0.02907548 -3154.88825100 1574.92151504 2.00320347 89.000017415621 89.000017415621 178.000034831241 -123.747392428992 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 -2765.4201 -675.5369 -675.4381 -675.4293 -523.8321 -394.5122 -392.9299 -392.3123 -286.7257 -282.8174 -281.6142 -281.4789 -281.4518 -281.3915 -280.7324 -280.7284 -280.4876 -280.4780 -280.3260 -280.1435 -280.1352 -279.3127 -279.0961 -260.7195 -199.5549 -199.3231 -199.3170 -39.3355 -36.8241 -36.7284 -32.0885 -31.5852 -29.7880 -28.0566 -27.5024 -26.3048 -24.8506 -24.7227 -24.0698 -23.6597 -23.0138 -22.5688 -21.3051 -20.8527 -20.6218 -20.0369 -19.4995 -19.3113 -19.1708 -19.0262 -18.6943 -18.3619 -17.5580 -17.1116 -16.6366 -16.4182 -16.0575 -15.9328 -15.8222 -15.7024 -15.3957 -15.3243 -15.1552 -14.9210 -14.7735 -14.6242 -14.5463 -14.1915 -14.1369 -14.0545 -13.9562 -13.8204 -13.5698 -13.2716 -13.0807 -12.7803 -12.4031 -12.2478 -12.1151 -11.8752 -11.3554 -11.2345 -11.0700 -10.5699 -10.1179 -10.0455 -9.9308 -9.0634 -8.7522 0.6330 1.0095 1.2937 3.0008 3.1139 3.3420 3.5431 3.8270 3.9618 4.3283 4.4658 4.6058 4.6471 4.9505 4.9656 5.0388 5.2560 5.2729 5.4263 5.6543 5.8242 5.9440 6.0282 6.1570 6.3205 6.3712 6.4816 6.7324 6.8066 6.8985 7.1259 7.2393 7.3565 7.4869 7.5950 7.6732 7.8034 8.0625 8.1788 8.3213 8.4523 8.5939 8.6757 8.7194 8.8182 8.9189 9.0277 9.0899 9.3327 9.5391 9.6687 9.7934 9.8180 10.0280 10.1424 10.2205 10.2369 10.4156 10.5106 10.8420 10.9931 11.0765 11.1353 11.2672 11.4854 11.6966 11.8805 11.9820 12.1165 12.3013 12.3372 12.3960 12.5176 12.7118 12.8301 12.9179 12.9741 13.1850 13.3443 13.3902 13.6701 13.7209 13.8052 13.8876 13.9930 14.1499 14.1794 14.3532 14.4419 14.5107 14.5367 14.6976 14.8307 14.9972 15.0505 15.0808 15.2194 15.2373 15.4182 15.4894 15.6463 15.9383 15.9679 16.0441 16.2579 16.3669 16.5129 16.6747 16.9907 17.0412 17.1301 17.4092 17.5210 17.6583 17.7856 17.8279 18.0609 18.2260 18.3961 18.4833 18.7900 19.0921 19.1833 19.2723 19.4628 19.5940 19.8803 20.0068 20.1653 20.2754 20.4319 20.4786 20.7042 20.7954 21.0566 21.2464 21.3797 21.4658 21.8092 21.9596 22.0028 22.1119 22.3978 22.4015 22.6059 22.6418 22.8402 22.9613 23.0076 23.2207 23.4250 23.6362 23.7448 23.9746 24.2144 24.4421 24.5295 24.7089 24.9264 25.1001 25.2633 25.4630 25.8092 25.8792 25.9092 26.4645 26.5566 26.7310 26.9135 27.1290 27.3917 27.4067 27.5968 27.8488 27.9519 28.2734 28.4427 28.5908 28.7293 28.8422 28.9672 29.0926 29.2295 29.3996 29.5732 29.6482 29.8910 29.9310 30.0538 30.0994 30.5010 30.6983 30.9086 30.9215 31.1381 31.4176 31.5430 31.6506 31.8853 32.1776 32.3567 32.4173 32.8105 32.9724 33.0777 33.1041 33.2787 33.4598 33.7566 33.9658 33.9733 34.2810 34.3637 34.5046 34.7437 35.0713 35.2169 35.4875 35.5695 35.6862 35.9156 36.1405 36.2764 36.4101 36.5559 36.9637 37.1163 37.4458 37.6699 37.8704 38.0555 38.1294 38.3868 38.5625 38.7955 38.8812 39.1324 39.2074 39.5312 39.7607 39.8881 40.0220 40.4466 40.6240 40.7524 40.8855 41.0612 41.1350 41.3990 41.5726 41.7963 42.0098 42.1887 42.3542 42.3858 42.5914 42.7865 42.9819 43.0697 43.1631 43.2522 43.2785 43.7038 43.8459 43.8944 44.2090 44.2945 44.5833 44.9606 44.9867 45.1668 45.1789 45.6757 45.8654 46.0952 46.3960 46.5455 46.6068 46.8171 46.8667 47.0663 47.1865 47.3145 47.7646 47.8842 48.1068 48.2053 48.5943 48.7364 49.0018 49.0855 49.3283 49.6448 49.7067 50.1234 50.1565 50.2414 50.5184 50.9686 51.0371 51.2340 51.3628 51.5276 51.7529 52.0665 52.2254 52.6173 52.8777 53.1513 53.5601 53.9032 54.3346 54.6162 54.6384 54.8065 55.1174 55.1796 55.6036 55.7363 56.0554 56.2773 56.7877 57.1254 57.4283 57.4860 57.6960 57.8669 58.0661 58.0786 58.2377 58.7070 59.0183 59.2331 59.3789 59.5017 59.7783 60.0468 60.3180 60.4984 60.8880 61.1151 61.1901 61.6904 62.1240 62.3367 62.7060 62.7562 62.9681 63.1111 63.3015 63.7246 64.0519 64.3467 64.4405 64.5019 64.7697 65.2186 65.3836 65.5539 65.7493 65.8408 66.2320 66.4984 66.6700 66.7814 66.9289 67.1529 67.3869 67.6078 67.8342 68.5499 68.7073 68.9597 69.5071 69.7051 70.0044 70.2864 71.1238 71.1404 71.3211 71.3825 71.5997 71.8684 72.7466 72.9413 72.9922 73.1150 73.4480 73.6593 73.7570 73.9541 74.3311 74.5630 75.0369 75.2380 75.3217 75.3991 75.6275 75.9792 76.1068 76.4729 76.7168 77.0868 77.2730 77.7603 77.9619 78.4036 78.5739 78.6061 78.8819 79.0302 79.2873 79.6159 79.7192 79.8777 80.1273 80.2017 80.5717 80.6922 80.8269 81.0117 81.3088 81.3896 81.4704 81.5474 81.6927 81.7529 81.9280 82.5483 82.5816 82.6708 82.8013 82.9548 83.2759 83.3742 83.5644 83.7082 83.7304 83.8122 84.0311 84.3067 84.4196 84.5303 84.5991 84.8767 84.9158 85.0484 85.2910 85.5788 85.6753 85.8748 85.9661 86.0559 86.2772 86.5348 86.6223 86.9056 87.1054 87.2889 87.4103 87.5824 87.7593 87.9738 88.1296 88.1425 88.2449 88.6392 88.7417 88.9004 89.1313 89.1620 89.3214 89.4349 89.5333 89.6958 89.7414 89.8564 89.9585 90.0320 90.2897 90.4367 90.5401 90.8378 90.9474 91.0733 91.2521 91.4541 91.5675 91.8046 91.9928 92.1999 92.3786 92.4562 92.6048 92.8944 92.9302 93.3100 93.5235 93.7907 93.9844 94.2497 94.4797 94.6213 94.7244 94.9952 95.1448 95.4116 95.5454 95.7197 95.9679 96.1585 96.2636 96.3416 96.6781 96.8156 97.1328 97.2313 97.4337 97.6967 97.9944 98.2719 98.3236 98.5349 98.9283 99.0159 99.2914 99.4508 99.5627 99.8113 100.1944 100.3947 100.4257 100.7657 100.8160 101.1301 101.4822 101.5455 101.8933 102.1267 102.4782 102.6000 102.7457 103.0337 103.2902 103.3618 103.7275 103.8660 104.0292 104.2701 104.5958 104.8538 105.0185 105.1891 105.2544 105.3367 105.5141 106.0676 106.1452 106.2462 106.3677 106.6235 106.6646 106.8083 107.1760 107.2876 107.3880 107.7416 107.9541 108.2983 108.3712 108.5790 108.6912 108.8897 108.9566 109.1505 109.1804 109.4704 109.6537 109.7291 109.9511 110.1226 110.2919 110.5510 110.8863 111.0162 111.2420 111.3297 111.4114 111.6233 111.7927 111.9296 112.2045 112.4420 112.7666 113.0925 113.1475 113.5967 113.7002 113.7732 113.9229 114.1643 114.5903 114.8324 114.9991 115.3094 115.4753 115.5994 115.8343 115.9819 116.0892 116.4216 116.6562 116.8509 117.0771 117.2581 117.4254 117.9065 118.1785 118.2962 118.4492 118.5712 118.8612 119.2814 119.3132 119.5640 119.8359 120.0312 120.3988 120.7297 121.0092 121.0801 121.1017 121.3176 121.3858 121.6624 121.7817 122.0051 122.5353 122.7014 123.0262 123.2742 123.4897 123.7854 124.0325 124.4970 124.9139 125.2442 125.5559 126.5429 126.7522 126.9922 127.2806 127.6401 127.6890 127.9550 128.2524 128.7105 129.1628 129.5972 129.9340 130.5108 130.7594 130.8858 131.2417 131.6731 131.8308 131.9178 132.6189 132.9927 133.2256 133.8042 134.0151 134.2046 134.3584 134.7969 134.8839 134.9492 135.2970 135.4693 135.8201 136.1218 136.2403 136.6730 136.9391 137.5293 137.8526 138.0899 138.1975 138.5531 138.8350 138.9531 139.1947 139.4497 139.8702 140.1754 140.8808 141.0675 141.5386 141.6477 142.2561 142.4775 142.8836 143.1202 143.6250 143.8999 144.0422 144.4191 144.5604 144.7836 145.7019 146.2204 146.2952 146.6581 147.0344 147.2744 147.4320 147.7951 148.4020 148.4659 148.6711 148.7874 149.0119 149.3998 149.5396 149.6607 150.3321 150.7218 150.7867 151.2053 151.5003 152.0805 152.2779 152.3289 152.8057 153.0235 153.1400 153.3402 153.8131 154.1187 154.4359 154.9455 155.1959 155.3622 155.5213 155.6760 156.3837 156.4653 157.2152 157.7871 158.2090 158.4040 158.5015 158.8717 159.9096 160.0763 160.7415 161.9507 162.7128 163.7166 164.6453 165.4023 166.0802 168.6422 169.0709 169.8294 170.3023 171.3107 173.4234 175.2474 176.3673 176.8425 176.9442 187.4602 187.8119 188.3088 188.4795 188.6276 188.8459 189.0275 189.1886 189.3412 189.4564 189.6607 190.8578 192.4174 192.6244 193.5707 194.6191 195.3815 195.7101 196.7596 202.9648 203.0630 203.3814 205.0673 206.0289 206.2926 209.1748 210.1881 221.4723 222.8877 223.3418 227.2033 228.2940 228.9665 229.2523 229.4972 233.0395 233.9127 235.8364 238.8777 240.8746 241.6523 244.7209 246.3730 247.7071 249.2328 250.7246 252.1632 294.7391 297.3335 312.4222 615.1159 625.8602 626.0645 629.1845 632.7045 634.9975 636.6673 637.3212 638.9912 640.1097 641.0024 645.6448 646.1261 646.9156 652.9162 713.3317 883.4270 895.4457 905.6909 1210.5390 1558.8906 1560.7869 1567.3118 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 -0.090166 -0.176720 -0.177869 -0.175294 -0.369943 -0.027800 -0.295154 -0.385791 0.226807 -0.010376 0.026232 0.072349 -0.075580 -0.167682 -0.160160 -0.088545 -0.119952 -0.277228 0.071393 0.567029 -0.112781 0.088807 -0.123187 0.156860 0.125691 0.099724 0.076689 0.058024 0.055098 0.152353 0.133887 0.180033 0.093522 0.083331 0.083541 0.163774 0.149017 0.170070 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 17.0902 9.1767 9.1779 9.1753 8.3699 7.0278 7.2952 7.3858 5.7732 6.0104 5.9738 5.9277 6.0756 6.1677 6.1602 6.0885 6.1200 6.2772 5.9286 5.4330 6.1128 5.9112 6.1232 0.8431 0.8743 0.9003 0.9233 0.9420 0.9449 0.8476 0.8661 0.8200 0.9065 0.9167 0.9165 0.8362 0.8510 0.8299 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 -0.0902 -0.1767 -0.1779 -0.1753 -0.3699 -0.0278 -0.2952 -0.3858 0.2268 -0.0104 0.0262 0.0723 -0.0756 -0.1677 -0.1602 -0.0885 -0.1200 -0.2772 0.0714 0.5670 -0.1128 0.0888 -0.1232 0.1569 0.1257 0.0997 0.0767 0.0580 0.0551 0.1524 0.1339 0.1800 0.0935 0.0833 0.0835 0.1638 0.1490 0.1701 1.2130 1.1209 1.1260 1.1180 1.9265 3.3215 3.0218 3.1122 3.9086 3.9701 3.9177 3.9797 3.8577 3.8469 3.9894 3.9864 3.9099 3.9603 4.0582 4.3979 3.9866 3.8425 4.0447 0.9868 0.9914 0.9955 0.9977 1.0160 1.0132 1.0019 1.0244 1.0055 1.0022 1.0009 1.0013 1.0005 1.0013 0.9990 1.2130 1.1209 1.1260 1.1180 1.9265 3.3215 3.0218 3.1122 3.9086 3.9701 3.9177 3.9797 3.8577 3.8469 3.9894 3.9864 3.9099 3.9603 4.0582 4.3979 3.9866 3.8425 4.0447 0.9868 0.9914 0.9955 0.9977 1.0160 1.0132 1.0019 1.0244 1.0055 1.0022 1.0009 1.0013 1.0005 1.0013 0.9990 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0006 1.1306 1.1406 1.0987 0.9488 0.9365 1.0519 1.0818 1.1845 1.8130 1.0627 1.7531 1.2969 0.9542 0.9663 0.9802 0.9514 0.9757 1.0043 1.3491 1.3956 0.9427 0.9937 0.9987 1.4016 1.0004 1.4400 0.9843 1.4000 0.9515 1.7332 0.9528 0.9948 0.9935 0.9938 0.9541 1.3652 0.9757 0.9671 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 -0.018715193 -1579.985451155139 27.57471 -28.43887 -0.86416 22.34292 -20.22420 2.11871 3.43955 -2.41126 1.02829 2.50861 6.37637