Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl F F F F O O 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 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 359.0589127999998 AuxInfo=1/0/N:12,13,14,23,17,18,11,21,22,16,10,20,19,15,9,1,2,5,6,4,3,8,7/E:(1,2)(8,9)(12,13)(16,17)(18,19)(20,21)/CRV:3.3,4.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,22.1/rA:35nClClFFFFOO1CCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s11;s7s8s10;s1s2s14;s7;s17;s3s18;s4s18;s5s20;s6s19;s21s22;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s17;s23;/rC:-3.8796,1.7827,-.743;-6.3095,.313,-.2115;2.8506,2.4863,.2047;2.4828,-1.8524,-1.5805;4.2246,-2.7424,.2449;4.5992,1.597,2.0032;.3538,.1085,-1.5834;.017,1.1167,.3811;-1.5746,-1.6818,.6353;-1.5151,-.555,-.3878;-2.4349,-.4704,.7979;-.4326,-1.8977,1.5956;-2.2001,-2.965,.1482;-3.901,-.5323,.6086;-.3304,.3224,-.4577;-4.5998,.3936,-.0317;1.5895,.8044,-1.7427;2.6096,.3412,-.7414;3.1749,1.1952,.1915;2.9927,-.9909,-.6997;3.8956,-1.451,.2393;4.0862,.7357,1.125;4.4535,-.5919,1.1626;-1.9601,-.7954,-1.3476;-2.1167,.2234,1.5728;-.0162,-.9704,1.9858;-.7747,-2.4843,2.4503;.3763,-2.4563,1.1194;-2.6124,-3.5347,.9837;-3.0039,-2.7959,-.5693;-1.4517,-3.5922,-.3395;-4.4457,-1.3635,1.042;1.4373,1.8818,-1.6869;1.9152,.5741,-2.7561;5.1633,-.9513,1.8968; 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 functions 1263 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 903 ENuc 2286.0574705115 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 SHARK and LIBINT hybrid scheme 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 1.323e-05 Time for diagonalization 0.512 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.359 sec Total time needed 0.876 sec 17 17 9 9 9 9 8 8 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 1 359.0589127999998 AuxInfo=1/0/N:12,13,14,23,17,18,11,21,22,16,10,20,19,15,9,1,2,5,6,4,3,8,7/E:(1,2)(8,9)(12,13)(16,17)(18,19)(20,21)/CRV:3.3,4.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,22.1/rA:35nClClFFFFOO1CCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s11;s7s8s10;s1s2s14;s7;s17;s3s18;s4s18;s5s20;s6s19;s21s22;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s17;s23;/rC:-3.8796,1.7827,-.743;-6.3095,.313,-.2115;2.8506,2.4863,.2047;2.4828,-1.8524,-1.5805;4.2246,-2.7424,.2449;4.5992,1.597,2.0032;.3538,.1085,-1.5834;.017,1.1167,.3811;-1.5746,-1.6818,.6353;-1.5151,-.555,-.3878;-2.4349,-.4704,.7979;-.4326,-1.8977,1.5956;-2.2001,-2.965,.1482;-3.901,-.5323,.6086;-.3304,.3224,-.4577;-4.5998,.3936,-.0317;1.5895,.8044,-1.7427;2.6096,.3412,-.7414;3.1749,1.1952,.1915;2.9927,-.9909,-.6997;3.8956,-1.451,.2393;4.0862,.7357,1.125;4.4535,-.5919,1.1626;-1.9601,-.7954,-1.3476;-2.1167,.2234,1.5728;-.0162,-.9704,1.9858;-.7747,-2.4843,2.4503;.3763,-2.4563,1.1194;-2.6124,-3.5347,.9837;-3.0039,-2.7959,-.5693;-1.4517,-3.5922,-.3395;-4.4457,-1.3635,1.042;1.4373,1.8818,-1.6869;1.9153,.5741,-2.7561;5.1633,-.9513,1.8968; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 359.0589127999998 AuxInfo=1/0/N:12,13,14,23,17,18,11,21,22,16,10,20,19,15,9,1,2,5,6,4,3,8,7/E:(1,2)(8,9)(12,13)(16,17)(18,19)(20,21)/CRV:3.3,4.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,22.1/rA:35nClClFFFFOO1CCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s11;s7s8s10;s1s2s14;s7;s17;s3s18;s4s18;s5s20;s6s19;s21s22;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s17;s23;/rC:-3.8796,1.7827,-.743;-6.3095,.313,-.2115;2.8506,2.4863,.2047;2.4828,-1.8524,-1.5805;4.2246,-2.7424,.2449;4.5992,1.597,2.0032;.3538,.1085,-1.5834;.017,1.1167,.3811;-1.5746,-1.6818,.6353;-1.5151,-.555,-.3878;-2.4349,-.4704,.7979;-.4326,-1.8977,1.5956;-2.2001,-2.965,.1482;-3.901,-.5323,.6086;-.3304,.3224,-.4577;-4.5998,.3936,-.0317;1.5895,.8044,-1.7427;2.6096,.3412,-.7414;3.1749,1.1952,.1915;2.9927,-.9909,-.6997;3.8956,-1.451,.2393;4.0862,.7357,1.125;4.4535,-.5919,1.1626;-1.9601,-.7954,-1.3476;-2.1167,.2234,1.5728;-.0162,-.9704,1.9858;-.7747,-2.4843,2.4503;.3763,-2.4563,1.1194;-2.6124,-3.5347,.9837;-3.0039,-2.7959,-.5693;-1.4517,-3.5922,-.3395;-4.4457,-1.3635,1.042;1.4373,1.8818,-1.6869;1.9152,.5741,-2.7561;5.1633,-.9513,1.8968; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O C H 2.3800 1.7300 1.6280 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! ( 0.0s) GEPOL surface points 2057 GEPOL Volume 2427.7042 GEPOL Surface-area 1336.2645 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -2049.16628603 2286.05747051 -4335.22375654 -7368.90846039 3033.68470385 -0.02064334 -4092.72118415 2043.55489812 2.00274590 94.000078762293 94.000078762293 188.000157524586 -143.166377729455 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.6550 -2765.6377 -675.3666 -675.3264 -675.3087 -675.2890 -524.8969 -523.2070 -283.4659 -282.8131 -282.6270 -282.6230 -282.6058 -282.5986 -281.6700 -280.8337 -280.5038 -280.4797 -280.3016 -280.2023 -280.1459 -279.2940 -279.2585 -260.9228 -260.9058 -199.7638 -199.7486 -199.5213 -199.5096 -199.4996 -199.4952 -37.4719 -37.4470 -37.0614 -37.0334 -33.8242 -31.2578 -28.4511 -27.7477 -27.5285 -26.0177 -25.2624 -24.1688 -24.0401 -23.5895 -22.8362 -21.9423 -21.3684 -20.8068 -20.3591 -19.1848 -18.8618 -18.7649 -18.5230 -17.8718 -17.7377 -17.5607 -17.1366 -17.0699 -16.6289 -16.5064 -16.3488 -16.1927 -16.0356 -15.7907 -15.7216 -15.6975 -15.6151 -15.0638 -14.9249 -14.7848 -14.4711 -14.1032 -14.0740 -14.0382 -13.6239 -13.4598 -13.3007 -13.1919 -12.9530 -12.7988 -12.6162 -12.5135 -12.1266 -11.9586 -11.7471 -11.3434 -11.2324 -10.8916 -10.5312 -10.2538 -9.6725 -9.1832 -9.1715 1.0331 1.5434 1.8752 2.1889 2.5068 2.7128 3.2992 3.7842 4.0222 4.2088 4.3136 4.4639 4.5946 4.7345 4.9563 5.0251 5.2088 5.2933 5.4080 5.7502 5.9430 6.2278 6.3336 6.3923 6.6069 6.7036 6.7712 6.9489 7.1024 7.2603 7.3460 7.6243 7.6987 7.9212 8.0851 8.1900 8.4203 8.5448 8.5799 8.8323 8.9596 9.0443 9.2606 9.3067 9.5130 9.5269 9.6044 10.0371 10.0846 10.1727 10.3012 10.3414 10.4701 10.6848 10.8275 10.9211 11.0055 11.0698 11.1509 11.1765 11.5064 11.6160 11.6694 11.7722 11.9669 12.0292 12.2787 12.4164 12.4900 12.5506 12.7663 12.8324 12.8753 12.9879 13.1676 13.3515 13.4098 13.5316 13.5770 13.6958 13.8820 14.0592 14.1383 14.2425 14.2596 14.4053 14.5447 14.6452 14.7251 14.8140 14.9021 15.0337 15.0944 15.2668 15.3618 15.4359 15.5703 15.6855 15.6936 15.9006 16.1105 16.1840 16.3276 16.5140 16.6374 16.7570 16.9425 17.2025 17.5357 17.6836 17.7600 17.7668 18.0047 18.2160 18.4940 18.5853 19.0259 19.2767 19.4326 19.5387 19.6675 19.8498 20.1056 20.2058 20.3032 20.4707 20.6179 20.7488 20.9810 21.1497 21.2826 21.5684 21.7370 21.8726 21.9708 22.1023 22.3360 22.5317 22.9174 23.0099 23.1248 23.3908 23.5151 23.6882 23.7899 24.2312 24.4601 24.6555 24.7812 25.0853 25.0998 25.3541 25.4299 25.5798 25.7384 26.0555 26.3887 26.5833 26.7425 26.9038 27.3709 27.4184 27.5092 27.7086 27.8065 28.0152 28.1679 28.3476 28.4905 28.5472 28.7297 28.9673 29.1276 29.5407 29.6045 29.6503 29.8494 29.9913 30.1599 30.2534 30.3570 30.5840 30.6464 30.8483 31.1555 31.2191 31.5316 31.6312 31.9040 32.0784 32.2018 32.3704 32.6063 32.8989 32.9819 33.1845 33.4626 33.5061 33.7448 33.9017 33.9591 34.2069 34.2767 34.4732 34.5889 34.8887 34.9326 35.3169 35.5582 35.7419 36.0160 36.3281 36.5707 36.7446 36.9045 37.1134 37.2371 37.5174 37.6643 37.7505 38.0579 38.3233 38.4313 38.6364 38.9917 39.1351 39.3728 39.4048 39.6160 39.9042 40.1307 40.5223 40.7059 41.0330 41.2433 41.5111 41.7509 41.8008 42.0968 42.2651 42.3274 42.5971 42.7706 42.8695 43.1252 43.1469 43.3991 43.4861 43.7407 44.1589 44.3595 44.4119 44.5680 44.6895 44.8284 44.9535 45.3015 45.5697 45.6328 45.8488 46.0974 46.3178 46.6448 46.9213 47.1722 47.5251 47.6698 47.8319 47.8695 48.1691 48.6646 48.8212 48.9846 49.4598 49.6789 49.9900 50.3560 50.4943 50.6347 50.7970 50.9405 51.0151 51.0667 51.2150 51.5913 51.6522 51.8850 52.1080 52.1522 52.2748 52.5516 52.6979 53.0558 53.3722 53.5269 53.9829 54.2524 54.5109 54.7168 54.8350 55.1600 55.7043 56.1255 56.2902 56.3516 56.6068 56.7234 56.9396 57.2812 57.4452 57.7218 57.8659 58.1704 58.5616 58.6239 58.8679 59.1464 59.2298 59.4414 59.6088 59.6433 59.8790 60.0595 60.1882 60.3663 60.9010 61.0971 61.5641 61.6972 61.7930 62.0408 62.1380 62.3310 62.3722 62.6233 62.7729 62.9029 63.2566 63.3064 63.5622 63.6762 63.9043 64.0610 64.2074 64.4877 64.5798 64.8736 65.4093 65.4981 66.2713 66.4805 66.7443 66.8313 67.4934 67.7273 67.7602 68.1022 68.4643 68.5604 68.7754 69.1986 69.6695 69.9809 70.0418 70.2970 71.1333 71.1524 71.2744 71.4447 71.8699 72.0840 72.4216 72.6505 72.9986 73.1557 73.2907 73.7603 73.9211 74.0995 74.2108 74.7078 74.9461 75.1520 75.8185 76.0346 76.3994 76.6261 76.9124 77.1487 77.5709 77.6868 77.8467 78.3072 78.3957 78.5862 78.8225 79.0005 79.2979 79.4348 79.6976 79.8194 79.9414 80.1323 80.3352 80.3802 80.4677 80.5966 80.8168 81.0644 81.1535 81.2257 81.4155 81.6585 81.7288 81.9128 81.9424 82.2175 82.2419 82.5389 82.8389 82.8864 83.0953 83.2046 83.4235 83.7269 83.8466 83.9858 84.3276 84.5603 84.6970 84.9590 85.1711 85.2156 85.4075 85.5421 85.8109 86.0064 86.0380 86.2987 86.5160 86.6108 87.0718 87.2149 87.3137 87.4908 87.6245 88.1892 88.3404 88.4272 88.4720 88.7306 88.8623 89.0746 89.2299 89.3277 89.6027 89.8468 90.0851 90.3377 90.4352 90.5478 90.5831 90.8656 91.1340 91.2203 91.4803 91.6204 91.8397 91.9204 92.0879 92.4628 92.6069 92.7484 93.1594 93.1755 93.4163 93.6489 93.7138 93.9403 94.1871 94.2908 94.5046 94.6383 94.7530 94.8942 95.0088 95.1304 95.3400 95.7108 95.8905 95.9629 96.1328 96.1849 96.3257 96.5807 96.8478 97.3534 97.4717 97.5670 97.8199 97.9377 98.0564 98.3247 98.3893 98.5441 98.7667 99.0268 99.2902 99.6238 99.7851 100.0924 100.4518 100.6951 100.8271 101.0255 101.1768 101.4307 101.5192 101.9056 102.2065 102.3609 102.5387 102.6590 102.8244 103.3638 103.5775 103.8399 103.9737 104.1130 104.4044 104.6673 104.7301 105.2016 105.3738 105.5375 105.7631 106.0337 106.2906 106.7472 107.4003 107.6727 107.9290 108.4096 108.6161 108.7114 108.8887 109.0539 109.5240 109.5898 110.0508 110.3093 110.5600 110.7495 110.8151 111.2210 111.4178 111.5788 111.8281 112.1656 112.3815 112.5297 112.6261 112.8527 113.0203 113.1141 113.5075 113.6777 113.8518 114.0672 114.1822 114.4227 114.6118 115.0413 115.2010 115.4883 115.6389 115.7727 115.9316 116.0183 116.2986 116.5408 116.6681 116.9018 116.9635 117.3168 117.5928 117.6667 117.8075 118.0335 118.1487 118.5282 118.5769 118.8566 119.0134 119.4404 119.7491 120.1453 120.4037 120.5932 120.8460 121.1725 121.4094 121.7032 121.8553 122.1671 122.6161 122.8628 123.1500 123.6131 123.7360 123.9121 124.5371 124.9325 125.1695 125.5754 125.9747 126.0747 126.5727 126.9328 127.8926 128.1394 128.4206 128.7734 129.1187 129.4152 129.8506 130.3798 130.5854 130.8161 131.2908 131.7224 132.1424 132.5410 133.2054 133.6371 133.8002 134.0269 134.3847 134.5103 134.6806 135.4303 135.6283 136.2092 136.5057 137.1208 137.3481 137.7570 138.0298 138.4043 138.7547 139.2119 139.5617 139.6771 140.3870 141.2641 141.6343 142.3903 142.5698 142.8633 143.0475 143.6826 144.0204 144.4084 144.5157 144.7651 145.4838 145.9260 146.0420 146.4636 147.2510 147.6495 148.2185 148.9120 148.9981 149.6457 149.9681 150.0773 150.3110 150.7161 151.2352 151.5122 151.8734 152.2840 152.3972 152.6827 153.2828 153.7502 153.8219 154.1234 154.3517 154.8522 155.0817 156.0300 156.1322 156.6881 157.7517 158.1832 158.9354 159.5158 159.6584 160.1553 161.3193 161.6307 163.4318 164.1287 165.6852 168.4917 171.8283 172.9182 175.7660 177.8342 179.7039 181.9790 186.0168 186.6068 188.9406 188.9582 188.9704 189.1319 189.2501 189.3869 189.4862 189.5356 189.7427 191.2974 191.3506 192.0271 192.8924 193.1602 193.2233 193.7697 194.0529 196.1123 196.3202 197.5193 198.0698 198.1064 199.0920 200.8028 201.4697 202.0154 202.9870 204.5034 205.5992 206.4994 206.8413 206.8978 208.4095 213.4117 219.2723 221.3812 222.1964 222.4091 223.0103 223.2405 223.8268 225.8150 226.1606 228.0677 228.8059 228.8877 229.3754 229.8929 230.8910 233.2779 234.6528 235.5225 239.1469 239.5998 239.6148 241.7548 242.6807 243.5762 244.3743 246.7950 247.2641 247.7157 248.3578 250.3791 254.5966 294.6336 294.9242 295.8894 298.0725 308.7409 313.3417 607.6558 610.3505 626.0270 627.5514 628.4401 630.2183 631.0426 633.2118 634.3732 639.4211 639.9481 643.2768 648.0345 650.4677 650.6961 703.4405 708.7496 1200.5427 1210.2126 1558.6852 1561.8200 1565.5553 1567.4348 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 Cl Cl F F F F O O 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 -0.049978 -0.057702 -0.202275 -0.201725 -0.203574 -0.202532 -0.273136 -0.446137 0.144248 -0.153894 -0.029304 -0.276741 -0.283994 -0.219076 0.402533 0.070614 0.069534 -0.148662 0.273717 0.193570 0.200967 0.197107 -0.170116 0.115129 0.108672 0.092445 0.102837 0.098712 0.101761 0.094109 0.099280 0.139122 0.121216 0.139848 0.153428 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 Cl Cl F F F F O O 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 17.0500 17.0577 9.2023 9.2017 9.2036 9.2025 8.2731 8.4461 5.8558 6.1539 6.0293 6.2767 6.2840 6.2191 5.5975 5.9294 5.9305 6.1487 5.7263 5.8064 5.7990 5.8029 6.1701 0.8849 0.8913 0.9076 0.8972 0.9013 0.8982 0.9059 0.9007 0.8609 0.8788 0.8602 0.8466 17.0000 17.0000 9.0000 9.0000 9.0000 9.0000 8.0000 8.0000 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 -0.0500 -0.0577 -0.2023 -0.2017 -0.2036 -0.2025 -0.2731 -0.4461 0.1442 -0.1539 -0.0293 -0.2767 -0.2840 -0.2191 0.4025 0.0706 0.0695 -0.1487 0.2737 0.1936 0.2010 0.1971 -0.1701 0.1151 0.1087 0.0924 0.1028 0.0987 0.1018 0.0941 0.0993 0.1391 0.1212 0.1398 0.1534 1.2794 1.2482 1.0971 1.0953 1.0844 1.0866 2.1261 2.0676 3.7231 3.8047 3.8782 3.8972 3.9089 3.9007 4.1897 4.1916 3.8296 3.5811 3.8584 3.9248 3.9430 3.9628 3.8685 1.0231 1.0250 1.0147 1.0027 0.9969 0.9997 0.9988 1.0032 1.0085 1.0181 0.9923 0.9987 1.2794 1.2482 1.0971 1.0953 1.0844 1.0866 2.1261 2.0676 3.7231 3.8047 3.8782 3.8972 3.9089 3.9007 4.1897 4.1916 3.8296 3.5811 3.8584 3.9248 3.9430 3.9628 3.8685 1.0231 1.0250 1.0147 1.0027 0.9969 0.9997 0.9988 1.0032 1.0085 1.0181 0.9923 0.9987 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.1971 1.1477 1.0425 1.0598 1.0170 1.0203 1.1705 0.8908 1.9399 0.8414 0.9546 0.9426 0.9292 0.9496 0.9878 1.0149 0.9802 0.9923 0.9837 0.9893 0.9964 0.9947 0.9877 0.9893 1.8757 0.9687 0.9261 1.0085 0.9705 1.3120 1.2986 1.4337 1.4522 1.3859 1.3908 0.9640 0 15 1 15 2 18 3 19 4 20 5 21 6 14 6 16 7 14 8 9 8 10 8 11 8 12 9 10 9 14 9 23 10 13 10 24 11 25 11 26 11 27 12 28 12 29 12 30 13 15 13 31 16 17 16 32 16 33 17 18 17 19 18 21 19 20 20 22 21 22 22 34 -0.018976251 -2049.185262276466 -6.14447 6.58354 0.43906 -17.31074 15.90869 -1.40206 4.57411 -4.78182 -0.20770 1.48381 3.77154