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:-1.3061,1.8322,-.1242;-4.0039,2.8459,.0797;1.1364,.2425,2.1117;3.5628,-1.677,-1.4349;4.7946,.6519,-1.8478;2.342,2.5886,1.6586;.1752,-1.9039,.4934;.3477,-1.7231,-1.7222;-2.8604,-2.2442,-.0949;-1.7711,-1.3905,-.7291;-2.5097,-.9243,.5047;-2.5183,-3.5051,.6592;-4.129,-2.3616,-.9048;-3.404,.251,.4101;-.3265,-1.6927,-.7213;-2.9659,1.4757,.1553;1.5857,-2.0765,.6093;2.307,-.7844,.3494;2.0246,.3336,1.1214;3.2475,-.6422,-.6575;3.8874,.5651,-.8744;2.6522,1.5423,.8933;3.5929,1.6713,-.1076;-2.0676,-.9258,-1.6629;-1.942,-.9707,1.4302;-2.2912,-4.3204,-.0302;-1.6735,-3.3898,1.3348;-3.3742,-3.8156,1.2616;-4.3496,-1.4573,-1.4732;-4.0547,-3.1863,-1.6158;-4.9826,-2.5635,-.2545;-4.4655,.1172,.5876;1.9388,-2.8726,-.0449;1.7472,-2.4024,1.6357;4.0897,2.6166,-.285; 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 2355.4371736981 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 1.322e-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 0.283 sec Total time needed 0.801 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:-1.3061,1.8322,-.1242;-4.0039,2.8459,.0797;1.1364,.2425,2.1117;3.5628,-1.677,-1.4349;4.7946,.6519,-1.8478;2.342,2.5886,1.6586;.1752,-1.9039,.4934;.3477,-1.7231,-1.7222;-2.8604,-2.2442,-.0949;-1.7711,-1.3905,-.7291;-2.5097,-.9243,.5047;-2.5183,-3.5051,.6592;-4.129,-2.3616,-.9048;-3.404,.251,.4101;-.3265,-1.6927,-.7213;-2.9659,1.4757,.1553;1.5857,-2.0765,.6093;2.307,-.7844,.3494;2.0246,.3336,1.1214;3.2475,-.6422,-.6575;3.8874,.5651,-.8744;2.6522,1.5423,.8933;3.5929,1.6713,-.1076;-2.0676,-.9258,-1.6629;-1.942,-.9707,1.4302;-2.2912,-4.3204,-.0302;-1.6735,-3.3898,1.3348;-3.3742,-3.8156,1.2616;-4.3496,-1.4573,-1.4732;-4.0547,-3.1863,-1.6157;-4.9826,-2.5635,-.2545;-4.4655,.1172,.5876;1.9388,-2.8726,-.0449;1.7472,-2.4024,1.6357;4.0897,2.6166,-.285; 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:-1.3061,1.8322,-.1242;-4.0039,2.8459,.0797;1.1364,.2425,2.1117;3.5628,-1.677,-1.4349;4.7946,.6519,-1.8478;2.342,2.5886,1.6586;.1752,-1.9039,.4934;.3477,-1.7231,-1.7222;-2.8604,-2.2442,-.0949;-1.7711,-1.3905,-.7291;-2.5097,-.9243,.5047;-2.5183,-3.5051,.6592;-4.129,-2.3616,-.9048;-3.404,.251,.4101;-.3265,-1.6927,-.7213;-2.9659,1.4757,.1553;1.5857,-2.0765,.6093;2.307,-.7844,.3494;2.0246,.3336,1.1214;3.2475,-.6422,-.6575;3.8874,.5651,-.8744;2.6522,1.5423,.8933;3.5929,1.6713,-.1076;-2.0676,-.9258,-1.6629;-1.942,-.9707,1.4302;-2.2912,-4.3204,-.0302;-1.6735,-3.3898,1.3348;-3.3742,-3.8156,1.2616;-4.3496,-1.4573,-1.4732;-4.0547,-3.1863,-1.6158;-4.9826,-2.5635,-.2545;-4.4655,.1172,.5876;1.9388,-2.8726,-.0449;1.7472,-2.4024,1.6357;4.0897,2.6166,-.285; 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 2060 GEPOL Volume 2419.8259 GEPOL Surface-area 1306.8800 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -2049.16428853 2355.43717370 -4404.60146223 -7507.80972291 3103.20826068 -0.02202340 -4092.71334433 2043.54905580 2.00274778 93.999997711989 93.999997711989 187.999995423977 -143.165880127749 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 -2765.6731 -2765.6504 -675.3559 -675.3270 -675.2975 -675.2840 -524.8821 -523.1322 -283.4625 -282.8320 -282.6361 -282.6198 -282.6031 -282.6009 -281.6824 -280.8393 -280.5007 -280.5001 -280.3190 -280.2512 -280.1567 -279.2978 -279.2550 -260.9406 -260.9183 -199.7806 -199.7615 -199.5397 -199.5276 -199.5119 -199.5078 -37.4595 -37.4351 -37.0490 -37.0253 -33.8378 -31.2127 -28.4649 -27.7527 -27.5312 -26.0284 -25.2459 -24.1687 -24.0508 -23.5743 -22.7874 -21.9317 -21.2908 -20.8037 -20.5388 -19.2192 -18.8660 -18.8259 -18.5477 -18.0223 -17.7246 -17.5537 -17.1309 -16.9086 -16.6776 -16.4902 -16.2470 -16.2044 -16.0435 -15.8067 -15.6973 -15.6781 -15.6296 -14.9640 -14.9153 -14.7791 -14.4752 -14.1453 -14.0928 -14.0360 -13.6660 -13.3985 -13.2585 -13.1581 -12.9459 -12.8178 -12.5848 -12.5573 -12.0827 -11.8888 -11.7439 -11.3651 -11.2982 -11.0679 -10.5827 -10.0488 -9.6980 -9.1897 -9.1719 1.0124 1.4912 1.8743 2.1773 2.4268 2.8573 3.2790 3.6516 4.0344 4.1810 4.3553 4.5428 4.6242 4.7740 4.9233 4.9440 5.2254 5.3073 5.4491 5.7601 5.9937 6.0975 6.4236 6.5353 6.5949 6.6712 6.8111 6.9545 6.9959 7.3119 7.4573 7.5404 7.7121 7.8464 8.0161 8.1888 8.2239 8.4618 8.6382 8.6964 8.8533 8.9881 9.2056 9.3748 9.4795 9.4848 9.7066 9.7584 10.0638 10.1482 10.2214 10.3616 10.5140 10.6446 10.7951 10.8981 11.0505 11.1678 11.1978 11.4446 11.4552 11.5695 11.6074 11.7992 12.0258 12.1013 12.2417 12.3011 12.4590 12.5998 12.7890 12.8310 12.9561 13.0363 13.2979 13.3355 13.4445 13.5512 13.7068 13.8441 13.9433 13.9710 14.1695 14.2516 14.3913 14.5308 14.5709 14.6980 14.8013 14.8842 14.9409 15.0545 15.2240 15.2816 15.3758 15.4894 15.5830 15.7606 15.8976 16.0088 16.1886 16.3063 16.4941 16.6053 16.6895 16.8241 16.8870 17.0895 17.2266 17.3490 17.7826 17.9464 17.9999 18.2321 18.4149 18.6112 18.8028 19.0769 19.3093 19.7763 19.8327 20.0290 20.1205 20.2431 20.4074 20.6754 20.7518 20.7832 20.9137 21.0408 21.2950 21.4198 21.5241 21.7536 21.9948 22.1745 22.4234 22.4661 22.9139 23.0244 23.3353 23.6486 23.6747 23.7166 23.8125 24.1293 24.6096 24.6593 24.8265 24.8778 25.2132 25.3807 25.5627 25.6809 25.7394 26.1351 26.3762 26.4959 26.7107 26.9736 27.0770 27.3688 27.5240 27.6978 27.7995 27.8986 27.9803 28.2182 28.3445 28.6259 28.8352 28.9049 29.1634 29.4664 29.4836 29.6597 29.6987 29.9635 30.1119 30.2224 30.2694 30.7117 30.7167 30.8498 31.1824 31.3201 31.5886 31.6382 31.7668 31.9379 32.1431 32.3276 32.4209 32.6769 32.7728 32.9269 33.2928 33.5214 33.7470 33.7820 34.0895 34.1502 34.3929 34.6016 34.6869 34.9540 35.2416 35.4250 35.7819 35.8218 36.0350 36.1996 36.5910 36.7812 36.8769 37.0193 37.4267 37.6133 37.6939 37.8842 38.1099 38.2429 38.2687 38.8861 39.0305 39.2617 39.4268 39.5895 39.9080 40.0286 40.2115 40.5129 40.5857 40.8162 41.1436 41.3816 41.5006 41.8976 42.1151 42.1615 42.4134 42.6329 42.7257 42.9213 43.1386 43.2375 43.3761 43.4937 43.5162 43.8118 44.1630 44.4220 44.4832 44.5964 44.7720 45.0301 45.1410 45.2501 45.3939 45.6606 46.0393 46.1052 46.7720 47.0013 47.0326 47.2281 47.3709 47.6299 47.8466 47.8816 48.2867 48.8537 48.9755 49.1226 49.6265 50.0754 50.2566 50.4298 50.6615 50.8483 50.9350 51.0833 51.2235 51.3379 51.5255 51.7910 51.9128 52.0204 52.2485 52.4812 52.6791 52.9883 53.2487 53.6054 53.7196 54.0770 54.3325 54.5296 54.9714 55.2191 55.4501 55.8625 56.0174 56.3098 56.3980 56.5304 56.8741 57.0719 57.3792 57.4273 57.9667 58.0665 58.3310 58.4604 58.6869 59.0111 59.1599 59.3922 59.4272 59.6006 59.8344 60.0039 60.0876 60.2153 60.4612 60.9270 61.4728 61.6576 61.8353 62.0325 62.2304 62.3148 62.4772 62.5436 62.7564 62.8065 63.1399 63.2234 63.4215 63.7136 63.7731 63.9111 64.2204 64.3495 64.6152 64.7337 65.2046 65.3369 65.7445 66.3657 66.7720 66.9987 67.2445 67.5682 67.7037 67.8293 68.2655 68.4928 68.8093 69.0112 69.3029 69.7390 69.8426 70.0646 70.1703 71.0680 71.3343 71.4070 71.6417 71.7943 71.8826 72.3466 72.4656 72.8482 73.1661 73.2804 73.5937 73.7848 74.2298 74.5918 74.8155 75.0303 75.7060 75.9203 75.9591 76.3017 76.7568 76.9572 77.1589 77.2969 77.5571 77.6753 78.2227 78.3511 78.4800 78.6500 79.0092 79.1878 79.4093 79.5163 79.8376 79.9528 79.9868 80.1172 80.5484 80.7669 80.8021 81.0329 81.1805 81.2529 81.4196 81.5004 81.6671 81.8168 82.0260 82.0863 82.2139 82.2599 82.4809 82.6390 82.8470 82.9776 83.0761 83.3224 83.5974 83.7224 84.0758 84.4275 84.4811 84.6567 84.8926 85.0650 85.2041 85.3699 85.5458 85.7116 85.9004 85.9305 86.2593 86.4364 86.5902 86.8170 87.0537 87.3635 87.4220 87.7387 87.8478 88.1484 88.2723 88.6422 88.7802 88.9011 89.0642 89.1961 89.2957 89.5034 89.6780 89.9523 90.1904 90.3837 90.5301 90.7427 90.8438 91.1221 91.3744 91.4907 91.6144 91.6563 91.8558 92.0578 92.4156 92.5149 92.7745 93.0931 93.2098 93.4297 93.6944 93.7860 93.8658 94.0253 94.4815 94.5323 94.7047 94.9175 94.9882 95.0995 95.3118 95.3439 95.4508 95.7917 96.0149 96.1316 96.4755 96.4972 96.6428 97.0061 97.2300 97.3216 97.4754 97.6935 97.8091 97.9516 98.0549 98.5290 98.5888 98.7079 99.0430 99.2277 99.3891 99.6828 100.0194 100.4247 100.5709 100.8158 100.9650 101.1114 101.3832 101.4999 101.6721 102.0099 102.3854 102.6459 102.8299 103.0968 103.2397 103.5454 103.7947 103.8753 104.1448 104.3703 104.4818 104.7342 105.0618 105.3686 105.6084 105.9842 106.1385 106.4750 106.7819 107.2151 107.5036 107.7617 108.4257 108.7161 108.9169 109.0519 109.1997 109.5607 109.8958 109.9924 110.0864 110.2053 110.7166 111.0714 111.2916 111.4189 111.4848 111.6746 111.8420 112.1699 112.5157 112.5935 112.8443 112.9050 113.0081 113.5259 113.5974 113.8757 114.0832 114.1344 114.4181 114.8604 115.2142 115.3244 115.3785 115.5625 115.6530 115.9177 116.1119 116.2624 116.4862 116.6353 116.9071 117.1430 117.3139 117.5470 117.7166 118.0098 118.2464 118.3692 118.4294 118.6191 118.9109 119.0770 119.2838 119.5364 120.0393 120.6113 120.7495 120.8793 121.0810 121.2646 121.5219 121.7191 122.1621 122.4881 122.9254 123.0910 123.2130 123.7738 124.0852 124.2554 125.0438 125.4978 125.6075 125.9443 126.1525 126.2698 126.6266 127.2831 127.9974 128.2107 128.7462 129.2091 129.3620 129.7040 130.3101 130.5453 131.0876 131.6833 132.0524 132.1920 133.0423 133.1504 133.3860 133.7529 133.9481 134.1670 134.4812 134.7021 135.4635 135.6933 136.0718 136.7388 137.3329 137.5370 137.7286 138.0256 138.3375 138.7454 139.2125 139.6834 140.1395 140.4122 141.0467 141.6863 141.9611 142.5419 142.8538 143.2292 143.7965 143.9761 144.1617 144.5707 144.9182 145.1502 145.7239 145.9358 146.5843 147.3936 148.0053 148.0971 148.6237 149.2029 149.6598 150.0864 150.2077 150.5108 150.7870 151.4601 151.5670 151.9070 152.1357 152.3740 152.8317 153.0929 153.7238 153.8904 154.1753 154.4374 154.8215 155.3789 155.7897 156.0901 157.0526 157.6419 158.2778 158.7245 159.5461 159.8810 160.0243 160.8380 161.5069 163.4519 164.2942 166.2338 168.7941 172.2978 173.0103 176.0984 177.3657 179.7629 181.7975 186.7235 187.1976 188.0950 188.9667 188.9875 189.1504 189.2349 189.4004 189.4984 189.5298 189.7337 191.3117 191.3460 192.9207 193.1389 193.2670 193.4647 193.7903 194.0643 196.0761 196.2618 197.5134 198.0378 198.0935 198.6122 200.7955 201.4395 202.0319 202.9725 205.4700 205.5750 206.7002 206.8570 207.1144 208.3989 213.3674 219.2495 221.3612 222.1950 222.7948 223.1804 223.4116 223.9356 225.9208 226.2852 228.1803 228.7940 228.9577 229.4861 229.9193 230.9098 233.2423 234.6487 235.5553 239.1595 239.5919 239.6733 241.7889 242.7077 243.5734 244.4162 246.8048 247.2749 247.8172 248.3635 250.3878 254.5999 294.6472 295.6004 296.0401 299.2929 308.8643 313.5385 607.8612 609.7799 625.1013 627.4985 628.3871 630.3816 630.9677 633.2575 634.5243 639.4297 641.1790 643.8296 647.5040 650.4115 650.6302 704.2255 710.1529 1198.9505 1209.5649 1558.5991 1561.8821 1565.6911 1567.5373 -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 -0.056329 -0.056926 -0.200105 -0.202182 -0.202651 -0.202524 -0.269087 -0.452060 0.130448 -0.145640 0.001273 -0.269498 -0.283618 -0.247782 0.400339 0.092510 0.054470 -0.126877 0.174439 0.270804 0.192772 0.204899 -0.166601 0.114078 0.111844 0.102015 0.093284 0.094622 0.093474 0.100096 0.100972 0.139214 0.122468 0.134421 0.153437 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 17.0563 17.0569 9.2001 9.2022 9.2027 9.2025 8.2691 8.4521 5.8696 6.1456 5.9987 6.2695 6.2836 6.2478 5.5997 5.9075 5.9455 6.1269 5.8256 5.7292 5.8072 5.7951 6.1666 0.8859 0.8882 0.8980 0.9067 0.9054 0.9065 0.8999 0.8990 0.8608 0.8775 0.8656 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 -0.0563 -0.0569 -0.2001 -0.2022 -0.2027 -0.2025 -0.2691 -0.4521 0.1304 -0.1456 0.0013 -0.2695 -0.2836 -0.2478 0.4003 0.0925 0.0545 -0.1269 0.1744 0.2708 0.1928 0.2049 -0.1666 0.1141 0.1118 0.1020 0.0933 0.0946 0.0935 0.1001 0.1010 0.1392 0.1225 0.1344 0.1534 1.2830 1.2493 1.0937 1.0966 1.0863 1.0856 2.1073 2.0609 3.7266 3.8504 3.8204 3.8961 3.9159 3.9086 4.1512 4.1703 3.8484 3.5730 3.9095 3.8800 3.9579 3.9499 3.8688 1.0212 1.0219 0.9992 1.0135 1.0016 0.9994 1.0025 0.9996 1.0092 1.0169 0.9967 0.9985 1.2830 1.2493 1.0937 1.0966 1.0863 1.0856 2.1073 2.0609 3.7266 3.8504 3.8204 3.8961 3.9159 3.9086 4.1512 4.1703 3.8484 3.5730 3.9095 3.8800 3.9579 3.9499 3.8688 1.0212 1.0219 0.9992 1.0135 1.0016 0.9994 1.0025 0.9996 1.0092 1.0169 0.9967 0.9985 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.1870 1.1417 1.0507 1.0424 1.0186 1.0238 1.1694 0.8948 1.9039 0.8703 0.9400 0.9486 0.9318 0.9157 1.0038 1.0136 0.9663 1.0018 0.9957 0.9830 0.9901 0.9885 0.9888 0.9957 1.8752 0.9700 0.9304 1.0089 0.9705 1.2872 1.3170 1.4545 1.4336 1.3903 1.3887 0.9648 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 -0.019585517 -2049.183874052125 -24.05196 23.23827 -0.81369 -29.76090 28.72995 -1.03095 0.46760 0.75449 1.22209 1.79400 4.56000