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 Cl Cl F F F F O N N N C C C C C C C C C C C C C H H H H H H H H H H H 1 1 2 2 2 2 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34nClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:-1.676,-.3481,-2.6732;-4.7063,3.1804,-.0525;4.234,1.4106,.317;3.3702,.096,1.7976;5.2477,-.765,-1.0374;4.3408,-2.0947,.4421;2.7005,-.0773,-.3261;-.8525,-2.0177,.8625;-.9818,-2.9533,-.0783;-2.8177,-2.869,1.1995;.3058,-.1717,-.2581;.3121,-1.1674,.9076;1.5249,.7417,-.2273;-.951,.6633,-.2482;-1.8964,.6443,-1.2711;-1.2193,1.4928,.8401;3.7267,.1625,.4869;-3.0519,1.4122,-1.222;-2.3598,2.2707,.9191;-1.9549,-1.9712,1.612;-3.2711,2.2213,-.1224;4.8415,-.854,.2479;-2.1713,-3.4408,.1658;.3516,-.7512,-1.1816;1.1949,-1.8032,.8653;.3148,-.6604,1.8726;1.509,1.4162,-1.0844;1.539,1.354,.6769;-.5207,1.537,1.6666;-3.7681,1.3742,-2.0309;-2.5304,2.9005,1.7809;-2.0772,-1.2855,2.4362;5.6924,-.6942,.9126;-2.589,-4.2418,-.4244; 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 1252 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 889 ENuc 2324.9562248359 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.997e-06 Time for diagonalization 0.305 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.175 sec Total time needed 0.485 sec 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34nClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:-1.676,-.3481,-2.6732;-4.7063,3.1804,-.0525;4.234,1.4106,.317;3.3702,.096,1.7976;5.2477,-.765,-1.0374;4.3408,-2.0947,.4421;2.7005,-.0773,-.3261;-.8525,-2.0177,.8625;-.9818,-2.9533,-.0783;-2.8177,-2.869,1.1995;.3058,-.1717,-.2581;.3121,-1.1674,.9076;1.5249,.7417,-.2273;-.951,.6633,-.2482;-1.8964,.6443,-1.2711;-1.2193,1.4928,.8401;3.7267,.1625,.4869;-3.0519,1.4122,-1.222;-2.3598,2.2707,.9191;-1.9549,-1.9712,1.612;-3.2711,2.2213,-.1224;4.8415,-.854,.2479;-2.1713,-3.4408,.1658;.3516,-.7512,-1.1816;1.1949,-1.8032,.8653;.3148,-.6604,1.8726;1.509,1.4162,-1.0844;1.539,1.354,.6769;-.5207,1.537,1.6666;-3.7681,1.3742,-2.0309;-2.5304,2.9005,1.7809;-2.0772,-1.2855,2.4362;5.6924,-.6942,.9126;-2.589,-4.2418,-.4244; 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" 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34nClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:-1.676,-.3481,-2.6732;-4.7063,3.1804,-.0525;4.234,1.4106,.317;3.3702,.096,1.7976;5.2477,-.765,-1.0374;4.3408,-2.0947,.4421;2.7005,-.0773,-.3261;-.8525,-2.0177,.8625;-.9818,-2.9533,-.0783;-2.8177,-2.869,1.1995;.3058,-.1717,-.2581;.3121,-1.1674,.9076;1.5249,.7417,-.2273;-.951,.6633,-.2482;-1.8964,.6443,-1.2711;-1.2193,1.4928,.8401;3.7267,.1625,.4869;-3.0519,1.4122,-1.222;-2.3598,2.2707,.9191;-1.9549,-1.9712,1.612;-3.2711,2.2213,-.1224;4.8415,-.854,.2479;-2.1713,-3.4408,.1658;.3516,-.7512,-1.1816;1.1949,-1.8032,.8653;.3148,-.6604,1.8726;1.509,1.4162,-1.0844;1.539,1.354,.6769;-.5207,1.537,1.6666;-3.7681,1.3742,-2.0309;-2.5304,2.9005,1.7809;-2.0772,-1.2855,2.4362;5.6924,-.6942,.9126;-2.589,-4.2418,-.4244; 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! ( 0.4s) GEPOL surface points 1350 GEPOL Volume 2543.4456 GEPOL Surface-area 1234.9236 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -2061.44243567 2324.95622484 -4386.39866051 -7461.64607976 3075.24741926 -0.03007384 -4117.29723004 2055.85479437 2.00271792 94.000054142170 94.000054142170 188.000108284339 -143.917910393516 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4964 -2765.4895 -675.3558 -675.3205 -675.2465 -675.2419 -524.9407 -394.9479 -393.1719 -392.3115 -286.0537 -284.6003 -281.8731 -281.7887 -281.6398 -281.4440 -281.0593 -280.8732 -280.6482 -280.4850 -280.3815 -280.2947 -280.2348 -260.7977 -260.7898 -199.6344 -199.6252 -199.4017 -199.3944 -199.3927 -199.3858 -38.5648 -37.9085 -36.5900 -36.2851 -33.1551 -33.1209 -28.3937 -28.1307 -27.3170 -26.5887 -26.0274 -25.5026 -24.4819 -23.7370 -23.1740 -22.7858 -21.2302 -20.6726 -20.3148 -20.0983 -19.4616 -19.3124 -19.1663 -19.0030 -18.7723 -18.0858 -18.0764 -17.7686 -17.0033 -16.7193 -16.4523 -16.0746 -15.7781 -15.7130 -15.5256 -15.1801 -15.1020 -15.0473 -14.7945 -14.6905 -14.6303 -14.4827 -14.1851 -14.1428 -14.1286 -14.0959 -13.8142 -13.4216 -13.0710 -12.8583 -12.7056 -12.3032 -12.1745 -11.8354 -11.7361 -11.5312 -11.4659 -11.2267 -10.6083 -10.5884 -9.8424 -9.6025 -9.1680 1.0207 1.0990 2.2021 2.5116 3.3106 3.5448 3.7772 3.9226 4.0268 4.0489 4.2384 4.5966 4.7666 4.9865 5.0283 5.0893 5.2228 5.2420 5.3647 5.4291 5.6143 5.9832 6.2198 6.3131 6.4548 6.8158 6.9032 7.1145 7.2186 7.3912 7.5232 7.6868 7.8267 7.9842 8.0661 8.2894 8.4268 8.5678 8.6309 8.6767 8.7723 9.0442 9.1837 9.3259 9.4117 9.4603 9.5645 9.9620 10.0712 10.0835 10.2643 10.3828 10.6037 10.7402 10.7934 10.8491 10.9449 11.0229 11.1940 11.4278 11.4730 11.6453 11.7756 11.9515 12.0586 12.1534 12.3533 12.4349 12.5064 12.6316 12.7361 12.8662 13.0343 13.2402 13.3998 13.4995 13.5755 13.6186 13.7420 13.9145 13.9737 14.0619 14.1757 14.2754 14.4251 14.4989 14.6383 14.7480 14.8521 15.0849 15.2098 15.5550 15.7279 15.7680 15.8838 16.0680 16.1636 16.2773 16.4134 16.5975 16.7510 16.8818 16.9358 17.2575 17.3433 17.3703 17.4285 17.6763 18.0454 18.0865 18.4010 18.4882 18.7072 18.9002 19.0703 19.3628 19.4483 19.5591 19.7139 19.8342 20.0542 20.3101 20.5404 20.7051 20.9692 21.0986 21.1779 21.5100 21.5862 21.6918 21.8257 22.1614 22.2635 22.3448 22.6032 22.6904 22.9083 22.9473 23.1979 23.4210 23.4909 23.6800 23.8112 23.9504 24.0093 24.3066 24.3336 24.4648 24.6053 24.8812 25.1698 25.2476 25.4932 25.6645 25.8618 26.2385 26.3632 26.6092 26.7121 26.8431 27.0922 27.2749 27.4502 27.8258 28.2463 28.3248 28.3896 28.5210 28.6180 28.8177 29.0858 29.2020 29.5418 29.6114 29.6568 29.8847 30.1003 30.3074 30.4642 30.4746 30.7159 30.9438 31.3476 31.4914 31.6209 31.7565 32.1680 32.3026 32.5566 32.6729 32.8357 33.2196 33.6415 33.7852 34.0324 34.2040 34.5470 34.9844 35.1361 35.3064 35.5286 35.8305 35.9812 36.0131 36.1298 36.2835 36.6910 36.9798 37.1287 37.2487 37.4448 37.7055 37.8188 38.0209 38.0989 38.2163 38.3849 38.5704 38.8404 39.0366 39.1193 39.5484 39.6071 39.8612 40.1326 40.3439 40.5992 40.8543 40.9870 41.3461 41.4325 41.9176 42.0440 42.2175 42.3164 42.4245 42.7216 42.8746 43.0156 43.1558 43.5292 43.6789 43.8289 44.1860 44.3215 44.5938 44.6895 44.9382 45.0860 45.2221 45.8110 46.1470 46.2236 46.4474 46.7915 46.9502 47.1364 47.3329 47.6413 47.8480 47.9192 48.2315 48.3030 48.7503 48.8929 49.2582 49.4129 49.8106 50.0062 50.3933 50.5271 50.7882 50.8615 51.0954 51.1989 51.5423 51.6722 51.8400 51.9834 52.1084 52.2381 52.4294 52.6101 52.7717 52.9844 53.2004 53.4352 53.7695 53.8738 54.3643 54.4531 54.6838 54.7165 55.2430 55.3021 55.6725 55.7904 56.0993 56.3802 56.6146 56.8162 57.0638 57.3526 57.5575 57.6944 57.9487 58.1927 58.4177 58.5446 58.9727 59.1265 59.2619 59.3599 59.5583 59.6951 59.8410 60.0720 60.4801 60.7626 60.9508 61.0107 61.3896 61.5446 61.7202 61.9769 62.4082 62.5878 62.8127 63.2101 63.2817 63.6738 63.9389 64.1424 64.3425 64.3708 64.7397 64.9269 65.0306 65.0953 65.2100 65.4208 65.6933 65.9019 65.9223 66.1250 66.4060 66.4551 66.7909 67.0301 67.4962 67.6818 67.9288 68.0710 68.4325 69.0427 69.2181 69.4089 69.7972 69.9054 70.0277 70.2598 70.4038 71.1532 71.4109 71.6875 72.2309 72.5681 73.2998 73.5704 73.7972 74.0489 74.1810 75.0031 75.0745 75.3059 75.7703 76.0503 76.3119 76.4734 76.5823 76.8818 77.3785 77.5265 77.9465 78.0811 78.1929 78.5181 78.6852 79.1182 79.3656 79.5723 79.8098 80.1957 80.2195 80.5414 80.7212 80.8502 81.3841 81.5116 81.6860 81.8090 81.8582 82.1224 82.2416 82.2817 82.5183 82.5769 83.0148 83.1306 83.2754 83.4953 83.6905 83.6943 83.9852 84.1713 84.3710 84.5054 84.5487 84.8917 84.9504 85.1783 85.2459 85.5029 85.9404 86.0177 86.1335 86.4444 86.6042 86.7425 86.9277 87.2985 87.3142 87.5742 87.6892 87.7241 88.0109 88.3442 88.4417 88.6640 88.7666 88.9800 89.1267 89.1379 89.2025 89.5424 89.6528 89.9991 90.0774 90.4124 90.4915 90.6047 90.9697 91.0898 91.2769 91.4724 91.5647 91.8790 92.1355 92.3651 92.4856 92.7360 92.8695 93.1386 93.5332 93.6448 93.9906 94.0883 94.2659 94.3592 94.5354 94.6006 94.9163 95.3842 95.5783 95.8047 95.9432 96.2193 96.4453 96.5594 96.9585 97.0312 97.2168 97.2409 97.5204 97.8103 98.2790 98.4408 98.7410 98.9220 99.3373 99.6216 99.8121 99.8595 100.3246 100.3653 100.6678 100.7848 101.1577 101.2671 101.4496 101.6978 101.7528 102.0253 102.1735 102.3481 102.7991 103.2455 103.4260 103.7487 104.1027 104.1928 104.3719 104.5765 104.9091 104.9495 105.2234 105.5680 105.5851 105.7627 105.9349 106.0071 106.4810 106.5315 106.6068 106.9644 107.2630 107.4144 107.4864 107.7989 108.1024 108.2835 108.3879 108.5956 108.8503 108.9565 109.3156 109.5153 109.8387 110.1308 110.2793 110.6213 110.7948 110.8601 111.5410 111.6856 111.7995 111.9165 112.3725 112.5737 112.7378 112.9229 113.1806 113.3712 113.4539 113.5364 114.0276 114.2759 114.5130 114.6453 114.8471 115.1345 115.3498 115.4828 115.9204 116.2372 116.3933 116.6244 116.9882 117.0789 117.5403 117.8280 117.9600 118.1277 118.4279 118.8921 119.1683 119.3667 119.5996 119.9023 120.4019 120.5082 120.6835 120.9673 121.2863 121.5780 121.7748 121.9397 122.4253 122.6269 122.9093 123.5248 123.9920 124.3518 125.3691 125.7368 126.7009 127.1096 127.1842 127.4969 128.1069 128.6910 129.0486 129.4112 129.9022 130.2576 130.5886 131.0102 131.4304 131.7147 131.9982 132.2096 132.5142 132.9574 133.0592 133.5129 133.5586 133.5871 133.8206 134.3618 134.6605 134.7776 135.0417 135.2003 135.7456 135.9796 136.1003 136.2403 136.5521 136.6687 137.1243 137.4186 137.4600 137.6159 138.4729 138.8961 139.4149 139.7230 140.5686 141.5218 141.5427 141.6663 142.4223 142.6913 143.2681 143.3967 143.5445 143.7458 143.9149 144.0299 144.9181 145.1587 145.3806 145.9636 146.5510 146.8995 147.2075 147.4594 147.8409 148.2076 148.7409 149.5564 149.7775 149.9161 150.3012 150.7687 151.1501 151.2966 151.9881 152.1763 152.3726 152.9256 153.3092 153.7402 154.2434 154.6969 155.1060 155.2384 155.5544 156.3893 156.7705 157.0839 157.8176 158.7168 159.0428 159.6508 159.6916 160.2557 160.6284 160.8945 161.5438 162.3999 165.4923 166.4686 167.0292 167.6011 171.1332 172.6853 173.3510 174.5101 174.7580 175.9266 183.4319 184.1892 186.7713 188.6303 188.7322 188.8147 188.9687 188.9993 189.0262 189.2712 189.4252 189.6238 189.7137 190.4449 191.3467 191.9524 193.0406 193.8545 194.0611 194.8809 195.0606 195.8455 197.0001 199.1455 199.5971 199.7995 202.0292 202.5399 202.9909 203.4500 204.1829 205.4407 206.8451 207.7570 208.2557 221.4159 222.3515 222.8080 223.2615 223.9643 224.1954 227.2383 228.0963 228.3203 228.6502 229.0659 229.9122 230.3653 230.8041 231.0440 232.8041 234.4820 234.6950 239.1226 240.0035 242.4821 244.3187 245.1977 245.7261 246.0560 246.2419 247.4967 247.9878 248.5709 249.3948 294.6705 295.5227 297.2436 298.9647 312.2427 313.1930 612.6300 622.6222 624.7518 629.2775 631.5601 633.5725 635.2623 637.3872 638.9801 640.3589 644.5461 648.8832 651.5953 712.7157 715.4855 878.1576 883.1437 902.2230 1210.6418 1555.9024 1559.6917 1561.8548 1564.3870 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 Cl Cl F F F F O N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.074924 -0.081775 -0.199489 -0.205572 -0.195961 -0.196718 -0.305822 0.118330 -0.346300 -0.407020 0.166670 -0.139965 -0.056847 -0.043502 0.015032 -0.182302 0.456963 -0.121849 -0.158313 0.063719 0.096362 0.287689 0.059468 0.081599 0.124539 0.129347 0.130163 0.120603 0.141772 0.122789 0.147364 0.170557 0.123538 0.159854 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 Cl Cl F F F F O N N N C C C C C C C C C C C C C H H H H H H H H H H H 17.0749 17.0818 9.1995 9.2056 9.1960 9.1967 8.3058 6.8817 7.3463 7.4070 5.8333 6.1400 6.0568 6.0435 5.9850 6.1823 5.5430 6.1218 6.1583 5.9363 5.9036 5.7123 5.9405 0.9184 0.8755 0.8707 0.8698 0.8794 0.8582 0.8772 0.8526 0.8294 0.8765 0.8401 17.0000 17.0000 9.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0749 -0.0818 -0.1995 -0.2056 -0.1960 -0.1967 -0.3058 0.1183 -0.3463 -0.4070 0.1667 -0.1400 -0.0568 -0.0435 0.0150 -0.1823 0.4570 -0.1218 -0.1583 0.0637 0.0964 0.2877 0.0595 0.0816 0.1245 0.1293 0.1302 0.1206 0.1418 0.1228 0.1474 0.1706 0.1235 0.1599 1.2463 1.2216 1.1020 1.0876 1.0910 1.0896 2.0798 3.3564 2.8695 3.0273 3.6116 3.8978 3.9249 3.5358 3.9671 3.9682 4.3141 4.0542 4.0414 4.0523 3.8697 4.1466 4.0532 1.0675 1.0299 1.0002 1.0063 1.0063 1.0036 1.0208 1.0038 0.9951 0.9825 0.9959 1.2463 1.2216 1.1020 1.0876 1.0910 1.0896 2.0798 3.3564 2.8695 3.0273 3.6116 3.8978 3.9249 3.5358 3.9671 3.9682 4.3141 4.0542 4.0414 4.0523 3.8697 4.1466 4.0532 1.0675 1.0299 1.0002 1.0063 1.0063 1.0036 1.0208 1.0038 0.9951 0.9825 0.9959 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0871 1.0112 1.0742 1.0417 1.0748 1.0763 0.8641 1.1853 1.0542 0.8798 1.3535 1.6337 1.5796 1.3811 0.8791 0.9333 0.8587 1.0188 0.9872 1.0008 0.9826 1.0043 1.2795 1.3056 1.4287 1.4857 0.9874 0.9483 1.3920 0.9673 1.3735 0.9747 0.9574 0.9806 0.9640 0 14 1 20 2 16 3 16 4 21 5 21 6 12 6 16 7 8 7 11 7 19 8 22 9 19 9 22 10 11 10 12 10 13 10 23 11 24 11 25 12 26 12 27 13 14 13 15 14 17 15 18 15 28 16 21 17 20 17 29 18 20 18 30 19 31 21 32 22 33 -0.019051130 -2061.461486802161 -8.21473 9.39288 1.17816 -3.25413 4.93440 1.68027 7.59554 -6.22742 1.36812 2.46639 6.26907