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:-1.345,1.84,-.0249;-4.0614,2.825,.0104;1.1041,.4965,2.0277;3.6115,-1.8613,-1.1839;4.93,.3693,-1.7886;2.4006,2.7411,1.3838;.1543,-1.8075,.6177;.4253,-1.7533,-1.596;-2.8468,-2.2473,-.1612;-1.7353,-1.3677,-.717;-2.5524,-.9323,.4766;-2.5233,-3.5131,.5914;-4.0655,-2.371,-1.0425;-3.4567,.2311,.3434;-.2944,-1.6668,-.6269;-3.0169,1.4642,.1383;1.5563,-1.9934,.805;2.3188,-.7505,.4446;2.0387,.451,1.0781;3.3017,-.7413,-.5307;3.9855,.4175,-.8486;2.7116,1.6108,.7489;3.6963,1.6074,-.217;-1.9809,-.8961,-1.6621;-2.042,-.9838,1.4342;-3.3991,-3.8372,1.1559;-2.2618,-4.3168,-.0988;-1.7065,-3.3965,1.3003;-3.9411,-3.1864,-1.7565;-4.9495,-2.5898,-.4407;-4.2645,-1.4619,-1.6107;-4.5255,.0798,.4467;1.9117,-2.8584,.2469;1.6718,-2.2174,1.8639;4.2282,2.5152,-.4707; 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 2353.7767394919 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 1.324e-05 Time for diagonalization 0.385 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.282 sec Total time needed 0.673 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:-1.3449,1.84,-.0249;-4.0614,2.825,.0104;1.1041,.4965,2.0277;3.6115,-1.8613,-1.1839;4.93,.3693,-1.7886;2.4006,2.7411,1.3838;.1543,-1.8075,.6177;.4253,-1.7533,-1.596;-2.8468,-2.2473,-.1612;-1.7353,-1.3677,-.717;-2.5524,-.9323,.4766;-2.5233,-3.5131,.5914;-4.0655,-2.371,-1.0425;-3.4567,.2311,.3435;-.2944,-1.6668,-.6269;-3.0169,1.4642,.1383;1.5563,-1.9934,.805;2.3188,-.7505,.4446;2.0387,.451,1.0781;3.3017,-.7413,-.5307;3.9855,.4175,-.8486;2.7116,1.6108,.7489;3.6963,1.6074,-.217;-1.9809,-.8961,-1.6621;-2.042,-.9838,1.4342;-3.3991,-3.8372,1.1559;-2.2618,-4.3168,-.0988;-1.7065,-3.3965,1.3003;-3.9411,-3.1864,-1.7565;-4.9495,-2.5898,-.4407;-4.2645,-1.4619,-1.6107;-4.5255,.0798,.4467;1.9117,-2.8584,.2469;1.6718,-2.2174,1.8639;4.2282,2.5152,-.4707; 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 "WATER" 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:-1.345,1.84,-.0249;-4.0614,2.825,.0104;1.1041,.4965,2.0277;3.6115,-1.8613,-1.1839;4.93,.3693,-1.7886;2.4006,2.7411,1.3838;.1543,-1.8075,.6177;.4253,-1.7533,-1.596;-2.8468,-2.2473,-.1612;-1.7353,-1.3677,-.717;-2.5524,-.9323,.4766;-2.5233,-3.5131,.5914;-4.0655,-2.371,-1.0425;-3.4567,.2311,.3434;-.2944,-1.6668,-.6269;-3.0169,1.4642,.1383;1.5563,-1.9934,.805;2.3188,-.7505,.4446;2.0387,.451,1.0781;3.3017,-.7413,-.5307;3.9855,.4175,-.8486;2.7116,1.6108,.7489;3.6963,1.6074,-.217;-1.9809,-.8961,-1.6621;-2.042,-.9838,1.4342;-3.3991,-3.8372,1.1559;-2.2618,-4.3168,-.0988;-1.7065,-3.3965,1.3003;-3.9411,-3.1864,-1.7565;-4.9495,-2.5898,-.4407;-4.2645,-1.4619,-1.6107;-4.5255,.0798,.4467;1.9117,-2.8584,.2469;1.6718,-2.2174,1.8639;4.2282,2.5152,-.4707; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O C H 2.3800 1.7300 1.5200 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! ( 0.0s) GEPOL surface points 2091 GEPOL Volume 2404.2333 GEPOL Surface-area 1307.2356 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -2049.15223844 2353.77673949 -4402.92897793 -7504.60635642 3101.67737849 -0.02672323 -4092.71347093 2043.56123249 2.00273591 93.999948867134 93.999948867134 187.999897734268 -143.169381556295 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 -2765.6605 -2765.6483 -675.3511 -675.3425 -675.2973 -675.2877 -524.9296 -523.2158 -283.5392 -282.8077 -282.6171 -282.6052 -282.5882 -282.5879 -281.6625 -280.8267 -280.4777 -280.4685 -280.2927 -280.2115 -280.1435 -279.2368 -279.2060 -260.9284 -260.9166 -199.7683 -199.7593 -199.5275 -199.5156 -199.5103 -199.5063 -37.4618 -37.4419 -37.0456 -37.0291 -33.8773 -31.2598 -28.4538 -27.7462 -27.5193 -26.0217 -25.2398 -24.1632 -24.0297 -23.5700 -22.7629 -21.8916 -21.2937 -20.8002 -20.5453 -19.2207 -18.8580 -18.8162 -18.5495 -18.0153 -17.7056 -17.5525 -17.1317 -16.9026 -16.7028 -16.4956 -16.3008 -16.1881 -16.0240 -15.8211 -15.7024 -15.6744 -15.6142 -14.9664 -14.9178 -14.7707 -14.4705 -14.1286 -14.0949 -14.0250 -13.6369 -13.4057 -13.2441 -13.1522 -12.9099 -12.7820 -12.5925 -12.5624 -12.0755 -11.8644 -11.7375 -11.4058 -11.3225 -11.0884 -10.5643 -10.0604 -9.6841 -9.1908 -9.1489 1.0372 1.5031 1.8806 2.1506 2.4005 2.8812 3.3154 3.6758 4.0644 4.2209 4.3991 4.5659 4.6828 4.8219 4.9647 4.9844 5.2517 5.3218 5.5015 5.7934 6.0132 6.1441 6.4638 6.5538 6.6649 6.6928 6.8644 6.9294 6.9886 7.3202 7.5073 7.5529 7.7289 7.8594 8.0506 8.2029 8.2352 8.4686 8.6897 8.7160 8.8707 9.0253 9.2280 9.3783 9.4797 9.5103 9.7382 9.7711 10.0922 10.1477 10.2068 10.3473 10.5015 10.6726 10.8165 10.9199 11.0658 11.1740 11.2406 11.4580 11.5014 11.5783 11.6615 11.7647 12.0681 12.1236 12.2810 12.3234 12.4899 12.6451 12.7976 12.8657 12.9493 13.0239 13.2526 13.3504 13.4655 13.6582 13.7067 13.8446 13.9666 14.0026 14.2005 14.3194 14.4019 14.5220 14.5897 14.6959 14.7757 14.8759 14.9907 15.1187 15.2299 15.3478 15.4221 15.5298 15.6037 15.7514 15.9106 16.0396 16.1503 16.3157 16.5079 16.5780 16.7282 16.7705 16.8175 17.1365 17.3062 17.3483 17.7112 17.9693 18.0573 18.3305 18.3688 18.6633 18.8516 19.1212 19.3582 19.7181 19.7960 19.9848 20.1193 20.3524 20.3701 20.6898 20.7570 20.8240 20.9655 21.0609 21.3556 21.4154 21.5228 21.7875 21.9844 22.2289 22.4593 22.4886 22.8052 22.9810 23.2938 23.5933 23.7066 23.7757 23.8648 24.2119 24.6113 24.7058 24.8534 24.9036 25.2142 25.2572 25.5714 25.7290 25.8298 26.2495 26.3062 26.5331 26.7438 27.0223 27.1980 27.3486 27.5722 27.6994 27.7676 27.8951 28.0140 28.2021 28.4150 28.6142 28.8851 28.9602 29.1975 29.5279 29.5532 29.6861 29.7652 29.9276 30.1440 30.2020 30.3302 30.6657 30.7324 30.8678 31.1115 31.2927 31.5562 31.7239 31.8054 31.9986 32.1804 32.2858 32.3710 32.7257 32.8069 32.9880 33.3142 33.5146 33.7748 33.8361 34.1970 34.2061 34.3750 34.6737 34.7461 34.9693 35.2453 35.4525 35.8252 35.8783 36.0827 36.2139 36.5936 36.8351 36.9078 37.0729 37.4466 37.6549 37.7338 37.8690 38.1275 38.2586 38.3107 38.8328 39.0423 39.3180 39.4361 39.6199 40.0065 40.0555 40.2279 40.5770 40.6596 40.9104 41.1271 41.3569 41.5788 41.9566 42.0589 42.2169 42.4892 42.6237 42.7725 42.9503 43.1727 43.3626 43.4262 43.5064 43.6120 43.8613 44.1919 44.4552 44.5599 44.6224 44.7573 45.0485 45.1666 45.2526 45.4154 45.6943 46.0920 46.1935 46.9128 47.0137 47.0718 47.2494 47.4169 47.6803 47.8704 47.9977 48.2604 48.8683 49.0059 49.1754 49.6511 50.1055 50.2491 50.4259 50.6402 50.7661 50.9399 51.0770 51.1817 51.4634 51.5332 51.7543 51.9088 52.0016 52.2062 52.4934 52.7174 53.0169 53.1577 53.5133 53.7114 54.0799 54.3954 54.5450 55.0899 55.2486 55.4628 55.8621 56.1221 56.3131 56.4367 56.6269 56.8940 57.0421 57.4356 57.4438 58.0309 58.0478 58.3284 58.4499 58.6698 59.0352 59.1474 59.4199 59.4348 59.6282 59.8003 59.9967 60.1221 60.2214 60.4166 60.9004 61.5696 61.6655 61.8232 62.0777 62.2683 62.3273 62.5232 62.6092 62.8371 62.9258 63.1862 63.2226 63.4077 63.6826 63.7696 63.9694 64.2293 64.3762 64.6576 64.7670 65.1579 65.2875 65.7278 66.3021 66.8095 66.9718 67.1877 67.5714 67.7640 67.8063 68.2632 68.5037 68.8538 69.0454 69.2958 69.7097 69.9036 70.1129 70.1482 71.0944 71.3306 71.3732 71.6477 71.8130 71.9739 72.3442 72.5388 72.8503 73.1316 73.3249 73.5997 73.9221 74.2490 74.5770 74.8664 75.0158 75.6972 75.9987 76.0974 76.2657 76.7279 76.9657 77.2557 77.3661 77.5786 77.7473 78.2859 78.3514 78.4627 78.7070 79.0038 79.2419 79.4953 79.5912 79.8275 79.8881 79.9474 80.1080 80.5286 80.7957 80.8955 81.0578 81.2002 81.2626 81.4309 81.4890 81.6701 81.8305 82.0728 82.0881 82.2264 82.3277 82.5842 82.7206 82.8969 83.0033 83.1408 83.3453 83.5914 83.7934 84.0881 84.3771 84.5697 84.7178 84.9478 85.0726 85.2554 85.3968 85.5924 85.6817 85.8079 85.9663 86.2867 86.4789 86.5992 86.8680 87.1230 87.4211 87.4576 87.7419 87.8869 88.1045 88.2711 88.6499 88.7859 88.9022 89.0875 89.3043 89.3390 89.5473 89.6917 89.9397 90.1370 90.3903 90.5775 90.7813 90.9337 91.1804 91.3288 91.5141 91.6623 91.7130 91.8702 92.1195 92.4291 92.5316 92.8466 93.1538 93.2257 93.4396 93.6639 93.8314 93.8995 94.1288 94.4286 94.5099 94.7546 94.9062 95.0348 95.1362 95.2492 95.4164 95.4988 95.7408 95.9707 96.1772 96.4507 96.5348 96.6734 96.9648 97.2538 97.3726 97.5227 97.7085 97.8116 98.0218 98.0944 98.5342 98.6585 98.7052 99.0568 99.2890 99.4364 99.7298 99.9583 100.4803 100.6249 100.8861 100.9928 101.1101 101.4094 101.5626 101.7648 102.0379 102.4764 102.6502 102.9078 103.1851 103.2769 103.5550 103.8332 103.9355 104.2187 104.3767 104.5630 104.7831 105.0483 105.3794 105.5896 106.0713 106.1160 106.6021 106.8701 107.2711 107.5077 107.7265 108.4763 108.7438 109.0036 109.0559 109.2654 109.6095 109.9311 110.0578 110.1165 110.2548 110.7964 111.1302 111.3146 111.4074 111.5571 111.7215 111.9035 112.2545 112.5390 112.7430 112.8920 112.9203 113.0726 113.6083 113.6537 113.8727 114.0906 114.1683 114.4807 114.8854 115.2151 115.3776 115.4417 115.5914 115.7140 115.9559 116.1411 116.3603 116.4981 116.7042 116.9983 117.1547 117.3653 117.5912 117.7748 118.1127 118.2933 118.4431 118.4993 118.6822 118.9473 119.1338 119.3913 119.5062 120.1273 120.6636 120.8257 120.9963 121.1112 121.2974 121.5955 121.7766 122.2060 122.5312 122.9723 123.1384 123.2324 123.8430 124.1924 124.2437 125.0889 125.5293 125.6672 125.9801 126.1758 126.3827 126.5597 127.3714 128.0346 128.2914 128.8286 129.2767 129.4744 129.7617 130.2989 130.6021 131.1138 131.7317 132.1053 132.2341 133.0018 133.1945 133.3480 133.7999 134.0596 134.2087 134.5564 134.7438 135.5502 135.7065 136.1477 136.8011 137.3950 137.5775 137.8074 138.1422 138.3661 138.7939 139.2965 139.7653 140.2455 140.3790 141.0235 141.8451 141.9823 142.5585 142.8821 143.2513 143.8153 144.0244 144.2540 144.6439 144.9780 145.1281 145.7848 145.9933 146.5956 147.4527 148.0424 148.1708 148.6732 149.1882 149.6720 150.1042 150.2509 150.6464 150.7958 151.4516 151.6378 151.9235 152.1896 152.2834 152.8213 153.1477 153.7502 153.9693 154.2339 154.4968 154.8241 155.3626 155.8093 156.1150 157.0706 157.6616 158.2868 158.8065 159.5442 159.9653 160.1077 160.8511 161.4568 163.5164 164.3606 166.2059 168.6451 172.1938 172.7931 175.7944 177.3836 179.7209 181.7229 186.5689 187.0901 187.9751 188.9527 188.9857 189.1399 189.2315 189.3943 189.5029 189.5244 189.7262 191.2971 191.3354 192.8804 193.0939 193.2111 193.3281 193.7679 194.0523 196.0243 196.1712 197.4994 198.0586 198.0862 198.4398 200.7757 201.4436 201.9922 202.9610 205.3231 205.5686 206.7003 206.8553 207.1093 208.3660 213.3739 219.2359 221.3628 222.1995 222.7580 223.1941 223.4912 223.9719 225.9228 226.3168 228.2089 228.7812 228.9558 229.4956 229.9100 230.9014 233.2840 234.6440 235.4956 239.1327 239.5636 239.7405 241.7938 242.7037 243.5711 244.4009 246.8035 247.2579 247.8144 248.3361 250.4021 254.6089 294.6521 295.5441 296.0415 299.3300 308.9019 313.5812 607.8912 609.8729 625.1739 627.5226 628.4732 630.4399 631.0591 633.3187 634.6085 639.5087 641.1305 643.8294 647.7180 650.4690 650.8361 704.3358 710.2223 1198.8743 1209.6830 1558.6159 1561.9295 1565.7524 1567.6738 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 -0.059353 -0.058666 -0.201151 -0.205163 -0.204918 -0.204950 -0.270423 -0.484259 0.129460 -0.154987 0.005626 -0.269447 -0.283919 -0.245299 0.430472 0.089812 0.051849 -0.116529 0.171407 0.263650 0.195520 0.209537 -0.166697 0.116184 0.112628 0.096540 0.102136 0.093899 0.099833 0.102145 0.094205 0.142313 0.125258 0.137387 0.155900 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 17.0594 17.0587 9.2012 9.2052 9.2049 9.2050 8.2704 8.4843 5.8705 6.1550 5.9944 6.2694 6.2839 6.2453 5.5695 5.9102 5.9482 6.1165 5.8286 5.7364 5.8045 5.7905 6.1667 0.8838 0.8874 0.9035 0.8979 0.9061 0.9002 0.8979 0.9058 0.8577 0.8747 0.8626 0.8441 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 -0.0594 -0.0587 -0.2012 -0.2052 -0.2049 -0.2050 -0.2704 -0.4843 0.1295 -0.1550 0.0056 -0.2694 -0.2839 -0.2453 0.4305 0.0898 0.0518 -0.1165 0.1714 0.2636 0.1955 0.2095 -0.1667 0.1162 0.1126 0.0965 0.1021 0.0939 0.0998 0.1021 0.0942 0.1423 0.1253 0.1374 0.1559 1.2822 1.2479 1.0927 1.0927 1.0834 1.0832 2.1122 2.0226 3.7350 3.8555 3.8201 3.8952 3.9143 3.9083 4.1135 4.1690 3.8423 3.5675 3.9166 3.8814 3.9564 3.9493 3.8684 1.0212 1.0216 1.0014 0.9992 1.0129 1.0024 0.9995 0.9992 1.0078 1.0153 0.9965 0.9975 1.2822 1.2479 1.0927 1.0927 1.0834 1.0832 2.1122 2.0226 3.7350 3.8555 3.8201 3.8952 3.9143 3.9083 4.1135 4.1690 3.8423 3.5675 3.9166 3.8814 3.9564 3.9493 3.8684 1.0212 1.0216 1.0014 0.9992 1.0129 1.0024 0.9995 0.9992 1.0078 1.0153 0.9965 0.9975 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.1864 1.1420 1.0511 1.0407 1.0157 1.0202 1.1777 0.8895 1.8587 0.8669 0.9410 0.9500 0.9316 0.9196 1.0051 1.0127 0.9677 1.0013 0.9898 0.9956 0.9821 0.9889 0.9953 0.9885 1.8756 0.9688 0.9267 1.0092 0.9692 1.2889 1.3181 1.4560 1.4348 1.3901 1.3886 0.9638 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 -0.019531183 -2049.171769620118 -24.03151 23.12172 -0.90978 -29.65627 28.61968 -1.03658 0.00267 1.25473 1.25740 1.86635 4.74389