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:-4.3078,.2939,1.8092;-6.333,-.0061,-.2242;3.5412,1.488,-2.0022;1.5768,.3949,2.1289;3.61,-1.2843,2.6451;5.5521,-.197,-1.4832;.1194,1.1476,-.3894;.642,.7332,-2.5253;-1.4448,-1.5633,-.9568;-1.3325,-.2237,-1.6483;-2.2856,-.4012,-.4923;-.3394,-2.0342,-.0431;-2.0735,-2.6832,-1.7493;-3.7322,-.3435,-.7418;-.0931,.5905,-1.5885;-4.6589,-.0567,.1642;1.3242,1.8859,-.2174;2.4908,.9744,.0436;3.5253,.8062,-.8653;2.548,.2513,1.228;3.5912,-.6127,1.4974;4.5739,-.059,-.5939;4.6139,-.7745,.5839;-1.7681,-.1964,-2.6416;-1.968,.0349,.4468;.0181,-1.2555,.6261;-.6974,-2.8549,.5803;.51,-2.4041,-.6208;-2.5598,-3.399,-1.0846;-2.8198,-2.3363,-2.463;-1.31,-3.2182,-2.3159;-4.0883,-.5461,-1.7446;1.1439,2.5241,.6461;1.5166,2.5262,-1.0768;5.4347,-1.448,.7897; 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 2261.1471546586 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 1.302e-05 Time for diagonalization 0.378 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.275 sec Total time needed 0.658 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:-4.3078,.2939,1.8092;-6.333,-.0061,-.2242;3.5412,1.488,-2.0022;1.5768,.3949,2.1289;3.61,-1.2843,2.6451;5.5521,-.197,-1.4832;.1194,1.1476,-.3894;.642,.7332,-2.5253;-1.4448,-1.5633,-.9568;-1.3325,-.2237,-1.6483;-2.2856,-.4012,-.4923;-.3394,-2.0342,-.0431;-2.0735,-2.6832,-1.7493;-3.7322,-.3435,-.7418;-.0931,.5905,-1.5885;-4.6589,-.0567,.1642;1.3242,1.8859,-.2174;2.4908,.9744,.0436;3.5253,.8062,-.8653;2.548,.2513,1.228;3.5912,-.6127,1.4974;4.5739,-.059,-.5939;4.6139,-.7745,.5839;-1.7681,-.1964,-2.6416;-1.9679,.0349,.4468;.0181,-1.2555,.6261;-.6974,-2.8549,.5803;.51,-2.4041,-.6208;-2.5598,-3.399,-1.0846;-2.8198,-2.3363,-2.463;-1.31,-3.2182,-2.3159;-4.0883,-.5461,-1.7446;1.1439,2.5241,.6461;1.5166,2.5262,-1.0768;5.4347,-1.448,.7897; 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 4 359.0589127999998 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:-4.3078,.2939,1.8092;-6.333,-.0061,-.2242;3.5412,1.488,-2.0022;1.5768,.3949,2.1289;3.61,-1.2843,2.6451;5.5521,-.197,-1.4832;.1194,1.1476,-.3894;.642,.7332,-2.5253;-1.4448,-1.5633,-.9568;-1.3325,-.2237,-1.6483;-2.2856,-.4012,-.4923;-.3394,-2.0342,-.0431;-2.0735,-2.6832,-1.7493;-3.7322,-.3435,-.7418;-.0931,.5905,-1.5885;-4.6589,-.0567,.1642;1.3242,1.8859,-.2174;2.4908,.9744,.0436;3.5253,.8062,-.8653;2.548,.2513,1.228;3.5912,-.6127,1.4974;4.5739,-.059,-.5939;4.6139,-.7745,.5839;-1.7681,-.1964,-2.6416;-1.968,.0349,.4468;.0181,-1.2555,.6261;-.6974,-2.8549,.5803;.51,-2.4041,-.6208;-2.5598,-3.399,-1.0846;-2.8198,-2.3363,-2.463;-1.31,-3.2182,-2.3159;-4.0883,-.5461,-1.7446;1.1439,2.5241,.6461;1.5166,2.5262,-1.0768;5.4347,-1.448,.7897; -2049.14889327 2261.14715466 -4310.29604793 -7318.41981275 3008.12376482 -4092.72438803 2043.57549476 2.00272728 94.000232231275 94.000232231275 188.000464462550 -143.166504173268 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 -2765.6823 -2765.6248 -675.5874 -675.4998 -675.4321 -675.3812 -525.0585 -523.1474 -283.5161 -282.9140 -282.9137 -282.9047 -282.8963 -282.8768 -282.0465 -281.1231 -280.8825 -280.8675 -280.5485 -280.5404 -280.5253 -279.7937 -279.7111 -260.9508 -260.8926 -199.7935 -199.7376 -199.5461 -199.5384 -199.4851 -199.4809 -37.6872 -37.5846 -37.2820 -37.1754 -33.9385 -31.3322 -28.5184 -28.0274 -27.8668 -26.0398 -25.5457 -24.4146 -24.3047 -23.8607 -23.1393 -22.4027 -21.5300 -21.0224 -20.7311 -19.4109 -19.0989 -19.0278 -18.7506 -18.4136 -18.0860 -17.7573 -17.3098 -17.1248 -16.7517 -16.6740 -16.6052 -16.5676 -16.0450 -15.9632 -15.8938 -15.8758 -15.7723 -15.2535 -15.0916 -15.0633 -14.6309 -14.3142 -14.2505 -14.2394 -14.0748 -13.7018 -13.5424 -13.3904 -13.3688 -13.1281 -12.8565 -12.8276 -12.2610 -12.0063 -11.7746 -11.7036 -11.4765 -11.2202 -10.6413 -10.5696 -10.0626 -9.4066 -8.9609 0.6571 1.4390 1.6040 2.1009 2.4736 2.5223 2.8401 3.3562 3.8765 3.9595 4.0072 4.2004 4.3341 4.5045 4.5676 4.7327 4.8411 4.9833 5.3456 5.5544 5.6160 5.7526 5.9814 6.0537 6.2115 6.3898 6.6390 6.6708 6.8955 7.0382 7.1925 7.3447 7.3849 7.7217 7.8206 7.8899 7.9736 8.0860 8.3080 8.4840 8.7233 8.9234 8.9957 9.1202 9.1746 9.5694 9.5926 9.7882 9.9322 10.0380 10.0827 10.2283 10.3057 10.5223 10.5903 10.7913 10.8771 11.0175 11.0572 11.2021 11.2510 11.5030 11.5288 11.7371 11.8809 11.9311 12.0474 12.1174 12.1818 12.4245 12.5652 12.6225 12.6761 12.7618 12.8531 12.9452 13.0503 13.2761 13.3208 13.4516 13.5116 13.6446 13.8010 13.9704 14.0386 14.0877 14.2209 14.3276 14.4490 14.6095 14.8889 14.9666 15.0219 15.1009 15.1585 15.1993 15.4019 15.4412 15.7513 15.8477 16.0539 16.1355 16.2322 16.3886 16.7088 16.7330 16.8803 16.9994 17.2910 17.3330 17.5016 17.6545 18.0263 18.1801 18.2934 18.4649 18.9234 19.0191 19.2406 19.4259 19.6346 19.7034 19.8472 19.9675 20.1200 20.2981 20.4127 20.4397 20.6932 20.9401 20.9708 21.2171 21.2994 21.4680 21.8548 21.9603 22.0837 22.3444 22.6072 22.7615 22.9072 23.0837 23.3530 23.4457 23.7167 23.8085 24.2301 24.3998 24.5954 24.7792 24.8632 24.9715 25.1178 25.2920 25.5476 25.8599 26.0581 26.3348 26.5788 26.6073 26.7994 27.0078 27.0810 27.2414 27.4610 27.5786 27.7430 27.9649 28.1938 28.4064 28.5911 28.7210 28.8380 28.9571 29.2823 29.4972 29.5809 29.8448 29.9660 30.0481 30.1205 30.3782 30.4898 30.6298 30.8042 31.0007 31.1014 31.4597 31.5378 31.6671 31.9401 32.1034 32.3923 32.4110 32.5177 32.7470 32.9637 33.1095 33.3697 33.7100 33.8412 33.8570 34.2463 34.4603 34.5637 34.6697 34.7635 35.0928 35.3449 35.5917 35.8921 36.0492 36.1546 36.3852 36.4724 36.6499 36.7711 37.0042 37.1327 37.3762 37.5792 37.7439 37.9870 38.1270 38.3236 38.7902 38.9603 39.2498 39.4067 39.7459 39.7520 39.9482 40.4790 40.6449 40.6815 41.0061 41.4035 41.5703 41.6747 41.8258 41.9240 42.2400 42.4482 42.5849 42.6250 42.9728 43.3024 43.3795 43.6139 43.8014 43.9188 43.9837 44.0710 44.3922 44.5050 44.5767 44.7934 45.0951 45.2431 45.3307 45.6939 46.0282 46.1548 46.7414 46.9415 47.1335 47.3634 47.8313 47.9650 48.2754 48.4050 48.6248 48.9947 49.1017 49.3204 49.5999 50.0115 50.3033 50.4404 50.5388 50.7226 50.8346 50.9365 51.1585 51.2921 51.6850 51.7661 52.0218 52.1742 52.2944 52.3769 52.4124 52.6137 52.8925 53.3348 53.3729 53.5999 54.1572 54.3455 54.9204 55.4333 55.6744 56.0235 56.3188 56.4241 56.7637 56.8307 57.0946 57.2672 57.3927 57.9056 58.1191 58.1422 58.5426 58.6550 58.8013 58.9217 59.0643 59.3199 59.4312 59.5000 59.6691 59.7131 60.2948 60.3226 60.5997 60.9217 61.2635 61.3985 61.7129 61.7707 61.9716 62.1528 62.2885 62.3383 62.6296 62.7010 63.0775 63.1337 63.1947 63.3689 63.5254 63.7205 64.0896 64.3202 64.4512 64.9284 64.9717 65.5020 65.7688 66.0266 66.2359 66.5351 66.9935 67.0439 67.6565 67.8629 68.2211 68.4625 68.7853 69.0920 69.3803 69.8170 69.9185 70.3208 70.7255 71.0625 71.1073 71.3278 71.5837 72.0286 72.3328 72.6597 72.8312 73.0681 73.1518 73.6304 73.9320 74.1294 74.4468 74.8399 75.0547 75.1098 75.3154 75.4849 76.1141 76.3444 76.5287 76.7305 77.1808 77.1900 77.7101 77.9020 78.1492 78.2148 78.4215 78.7919 78.8722 79.0990 79.2545 79.3936 79.6121 79.6971 79.8752 80.1101 80.1949 80.2328 80.4965 80.5149 80.9696 80.9860 81.0875 81.3741 81.3900 81.5773 81.6249 81.9137 81.9849 82.1691 82.3229 82.5449 82.6327 82.8411 83.1357 83.2719 83.4749 83.9829 84.0092 84.1954 84.5175 84.6480 84.6527 84.9160 85.0642 85.1841 85.2855 85.5986 85.8173 85.8579 86.1063 86.3462 86.6508 86.8025 86.8203 87.1655 87.3423 87.7784 87.9665 88.1051 88.2302 88.4040 88.5930 88.7940 88.8962 89.0856 89.1521 89.2778 89.7095 89.7340 89.8943 90.1213 90.3187 90.4816 90.5577 90.7922 91.0849 91.2684 91.4028 91.5770 91.7657 91.9739 92.3434 92.5986 92.7140 92.8148 92.8701 93.2422 93.3625 93.6365 93.7916 93.9139 94.1801 94.3114 94.4709 94.5147 94.7776 94.8592 95.0391 95.4598 95.5796 95.6854 95.7849 96.0085 96.1441 96.5338 96.7429 97.0417 97.0693 97.2155 97.5696 97.6719 97.6908 97.7665 98.1660 98.4193 98.6552 98.8042 99.2696 99.3219 99.6578 100.0440 100.2299 100.4512 100.6129 100.8274 101.0093 101.1779 101.3797 101.4742 102.0336 102.2030 102.3629 102.7169 102.8742 103.1155 103.2243 103.4118 103.6292 103.7656 103.9689 104.0876 104.6925 104.8627 104.9588 105.3025 105.4625 105.6923 106.1066 106.3825 106.8714 107.1852 107.4458 108.0022 108.2085 108.3798 108.6094 109.1861 109.4003 109.6570 109.6907 109.8252 109.9466 110.2226 110.4107 110.7600 110.8547 111.0158 111.1135 111.3517 111.4687 111.6291 112.2790 112.5395 112.6571 112.7423 112.8053 113.1159 113.2907 113.6782 114.0822 114.3915 114.5703 114.7235 114.9930 115.1506 115.3444 115.5125 115.5509 115.8757 116.1192 116.1902 116.5476 116.6378 116.8126 116.8719 116.9829 117.1921 117.4895 117.7225 118.0732 118.1684 118.5146 118.6234 118.8900 119.0053 119.1596 119.7058 120.2115 120.4206 120.6787 120.7857 121.1396 121.3928 121.5726 122.0597 122.2560 122.6529 122.7860 123.1449 123.6809 123.8497 124.0289 124.6473 124.8048 125.1113 125.6635 125.7468 126.2622 126.3163 126.7871 127.5046 127.7999 128.6677 128.8636 129.4626 129.5737 130.0674 130.5841 130.7397 131.1872 131.2895 131.6099 132.0417 132.3493 133.4717 133.5812 133.7980 134.1446 134.2823 134.4511 134.9992 135.1855 136.1966 136.4722 136.9732 137.0459 137.6342 138.0372 138.2545 138.4516 138.7472 139.3161 139.6463 139.9836 140.7508 141.3698 141.6303 141.7783 142.5397 142.9971 143.2537 143.5348 143.7207 144.1647 144.5983 144.9545 145.4833 146.1829 146.7027 147.0132 147.4883 147.7247 148.1259 148.7603 149.4399 149.6311 150.2699 150.5902 150.7799 150.8966 151.4149 151.5906 151.9811 152.1342 153.0826 153.3689 153.5481 153.7338 154.0544 154.2149 154.5067 155.5555 156.1677 156.5501 157.3073 158.1575 158.4235 159.2710 159.3569 160.4072 161.1220 161.7165 163.0346 163.6345 163.9093 165.9769 168.8920 171.7103 173.3274 175.7149 177.7945 179.6054 181.8269 186.5960 186.7356 188.3299 188.7934 188.9036 189.0006 189.0812 189.3035 189.3172 189.4494 189.6399 191.1606 191.3571 192.2475 192.8607 193.0728 193.2995 193.6894 194.0062 196.0070 196.2846 197.4740 197.9459 198.0287 198.5710 200.8020 201.4021 202.1357 203.0186 204.8764 205.6031 206.6411 206.7708 206.9334 208.5472 213.3468 219.4207 221.3592 221.7385 222.4381 222.9354 222.9752 223.5382 225.8362 225.9851 227.9038 228.6525 228.7976 229.3769 229.7927 230.7924 233.1837 234.5655 235.6513 239.2125 239.6255 239.6950 241.8865 242.7523 243.5530 244.3575 246.6917 247.1967 247.7604 248.3938 250.3251 254.6183 294.5125 294.7625 295.7168 297.1835 308.5782 313.4192 608.8532 609.6243 625.5012 627.3206 628.0903 628.8948 630.7196 632.8092 635.2660 639.0570 639.6123 642.9109 647.0327 650.1400 650.4345 702.4771 707.9689 1199.2816 1209.8864 1558.5483 1561.5636 1565.7835 1567.5550 -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 -0.042757 -0.045783 -0.172280 -0.186524 -0.182874 -0.180601 -0.260480 -0.344759 0.070981 -0.091194 0.081711 -0.268533 -0.244184 -0.226006 0.329196 0.053090 0.038115 -0.175368 0.292920 0.164798 0.202629 0.174651 -0.172200 0.082253 0.080221 0.087605 0.094658 0.101387 0.097013 0.070809 0.096912 0.097996 0.122684 0.121016 0.132898 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 17.0428 17.0458 9.1723 9.1865 9.1829 9.1806 8.2605 8.3448 5.9290 6.0912 5.9183 6.2685 6.2442 6.2260 5.6708 5.9469 5.9619 6.1754 5.7071 5.8352 5.7974 5.8253 6.1722 0.9177 0.9198 0.9124 0.9053 0.8986 0.9030 0.9292 0.9031 0.9020 0.8773 0.8790 0.8671 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 -0.0428 -0.0458 -0.1723 -0.1865 -0.1829 -0.1806 -0.2605 -0.3448 0.0710 -0.0912 0.0817 -0.2685 -0.2442 -0.2260 0.3292 0.0531 0.0381 -0.1754 0.2929 0.1648 0.2026 0.1747 -0.1722 0.0823 0.0802 0.0876 0.0947 0.1014 0.0970 0.0708 0.0969 0.0980 0.1227 0.1210 0.1329 1.2848 1.2601 1.1361 1.1155 1.1141 1.1147 2.1217 2.1580 3.7655 3.8437 3.7606 3.9250 3.9094 3.9236 4.3014 4.2410 3.8796 3.6066 3.8787 3.9006 3.9843 3.9991 3.8744 1.0325 1.0474 1.0099 1.0057 0.9989 1.0028 1.0102 1.0029 1.0288 0.9954 1.0170 1.0072 1.2848 1.2601 1.1361 1.1155 1.1141 1.1147 2.1217 2.1580 3.7655 3.8437 3.7606 3.9250 3.9094 3.9236 4.3014 4.2410 3.8796 3.6066 3.8787 3.9006 3.9843 3.9991 3.8744 1.0325 1.0474 1.0099 1.0057 0.9989 1.0028 1.0102 1.0029 1.0288 0.9954 1.0170 1.0072 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.1949 1.1546 1.0668 1.0567 1.0549 1.0519 1.1574 0.9091 2.0069 0.8896 0.8823 0.9553 0.9615 0.9135 1.0266 1.0016 1.0081 0.9846 0.9802 0.9910 0.9949 0.9957 0.9850 0.9870 1.8730 0.9575 0.9419 0.9792 1.0071 1.3156 1.3000 1.4273 1.4598 1.3887 1.3960 0.9671 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 -0.018461984 -2049.167355255962 -4.85625 5.14498 0.28873 -12.31897 11.95221 -0.36676 -11.15383 11.39876 0.24494 0.52714 1.33987