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:-1.4668,1.5016,.6606;-4.334,1.8458,.5934;4.0881,-1.2449,-.2486;.9013,1.9436,-1.5794;1.34,3.3174,.6872;4.5628,.1598,1.9797;.7053,-.8426,-2.1749;.9236,-2.0039,-.278;-2.0808,-2.7366,-.654;-1.2523,-1.5873,-1.1914;-2.0136,-1.4656,.1206;-1.4284,-3.9688,-.0758;-3.333,-3.0427,-1.4414;-3.1504,-.5271,.2148;.223,-1.5375,-1.1357;-3.0038,.769,.4572;2.0942,-.5372,-2.1558;2.4591,.2963,-.9577;3.4045,-.1253,-.0366;1.7925,1.4863,-.7038;2.0293,2.203,.4543;3.6567,.6029,1.1121;2.9648,1.7676,1.3708;-1.6834,-1.058,-2.0329;-1.3711,-1.4932,.9966;-2.1526,-4.5072,.5381;-1.1025,-4.6437,-.8688;-.566,-3.7415,.5441;-3.7713,-2.1573,-1.9026;-3.1136,-3.7509,-2.2414;-4.0914,-3.4963,-.8;-4.1596,-.9035,.0995;2.271,.0123,-3.0795;2.6927,-1.4475,-2.1862;3.1524,2.3312,2.2744; 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 2376.6803735374 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 1.335e-05 Time for diagonalization 0.374 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.274 sec Total time needed 0.652 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:-1.4668,1.5016,.6606;-4.334,1.8458,.5934;4.0881,-1.2449,-.2486;.9013,1.9436,-1.5794;1.34,3.3174,.6872;4.5628,.1598,1.9797;.7053,-.8426,-2.1749;.9236,-2.0039,-.278;-2.0808,-2.7366,-.654;-1.2523,-1.5873,-1.1914;-2.0136,-1.4656,.1206;-1.4284,-3.9688,-.0758;-3.333,-3.0428,-1.4414;-3.1504,-.5271,.2148;.223,-1.5375,-1.1357;-3.0037,.769,.4572;2.0942,-.5372,-2.1558;2.4591,.2963,-.9577;3.4045,-.1253,-.0366;1.7925,1.4863,-.7038;2.0293,2.203,.4543;3.6567,.6029,1.1121;2.9648,1.7676,1.3708;-1.6834,-1.058,-2.0329;-1.3711,-1.4932,.9966;-2.1526,-4.5072,.5381;-1.1025,-4.6437,-.8688;-.566,-3.7415,.5441;-3.7713,-2.1573,-1.9026;-3.1136,-3.7509,-2.2414;-4.0914,-3.4963,-.8;-4.1596,-.9035,.0995;2.271,.0123,-3.0795;2.6927,-1.4475,-2.1862;3.1524,2.3311,2.2744; 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:-1.4668,1.5016,.6606;-4.334,1.8458,.5934;4.0881,-1.2449,-.2486;.9013,1.9436,-1.5794;1.34,3.3174,.6872;4.5628,.1598,1.9797;.7053,-.8426,-2.1749;.9236,-2.0039,-.278;-2.0808,-2.7366,-.654;-1.2523,-1.5873,-1.1914;-2.0136,-1.4656,.1206;-1.4284,-3.9688,-.0758;-3.333,-3.0427,-1.4414;-3.1504,-.5271,.2148;.223,-1.5375,-1.1357;-3.0038,.769,.4572;2.0942,-.5372,-2.1558;2.4591,.2963,-.9577;3.4045,-.1253,-.0366;1.7925,1.4863,-.7038;2.0293,2.203,.4543;3.6567,.6029,1.1121;2.9648,1.7676,1.3708;-1.6834,-1.058,-2.0329;-1.3711,-1.4932,.9966;-2.1526,-4.5072,.5381;-1.1025,-4.6437,-.8688;-.566,-3.7415,.5441;-3.7713,-2.1573,-1.9026;-3.1136,-3.7509,-2.2414;-4.0914,-3.4963,-.8;-4.1596,-.9035,.0995;2.271,.0123,-3.0795;2.6927,-1.4475,-2.1862;3.1524,2.3312,2.2744; -2049.14796852 2376.68037354 -4425.82834205 -7550.13188409 3124.30354204 -4092.74282328 2043.59485476 2.00271733 94.000216283303 94.000216283303 188.000432566605 -143.171158903179 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 -2765.6855 -2765.6587 -675.3440 -675.3433 -675.3032 -675.2794 -524.9223 -523.1045 -283.4409 -282.9556 -282.7256 -282.7080 -282.7047 -282.6918 -281.9665 -280.9548 -280.7605 -280.6922 -280.5630 -280.4744 -280.4359 -279.7953 -279.4761 -260.9536 -260.9267 -199.7950 -199.7714 -199.5521 -199.5393 -199.5196 -199.5148 -37.4930 -37.4455 -37.0918 -37.0398 -33.8555 -31.2604 -28.5559 -27.8597 -27.7691 -26.0675 -25.4047 -24.2462 -24.2316 -23.8180 -23.0705 -22.2720 -21.5079 -20.8572 -20.5122 -19.3227 -18.9420 -18.8759 -18.5435 -18.1001 -17.9405 -17.5944 -17.2299 -17.1728 -16.7522 -16.5277 -16.3760 -16.3102 -16.1280 -15.8749 -15.8257 -15.7723 -15.6346 -15.1185 -15.0140 -14.9195 -14.7326 -14.3590 -14.2247 -14.1051 -13.8549 -13.6283 -13.4524 -13.3325 -13.2005 -13.0671 -12.7064 -12.6726 -12.3487 -12.0215 -11.7273 -11.3966 -11.2425 -11.0707 -10.6609 -10.4880 -9.7927 -9.2277 -9.1963 0.8525 1.1976 1.7678 2.2018 2.4834 2.8124 3.0260 3.4619 3.8955 4.0090 4.1865 4.2066 4.2632 4.5630 4.6220 4.8174 5.0123 5.0413 5.1260 5.3497 5.7776 6.0272 6.1336 6.2751 6.3388 6.3549 6.5577 6.7559 6.9214 7.1066 7.2096 7.3831 7.4417 7.5992 7.8763 7.9833 8.1320 8.3256 8.3902 8.4633 8.9018 8.9612 9.0515 9.2632 9.2957 9.3162 9.6004 9.6962 9.7492 9.8938 10.0170 10.2685 10.4425 10.6010 10.6886 10.7880 10.9102 11.0002 11.1643 11.3243 11.3579 11.4918 11.6328 11.8781 11.9138 11.9822 12.1962 12.3070 12.4545 12.5325 12.5753 12.6508 12.7946 12.9933 13.0864 13.1958 13.3287 13.4408 13.6245 13.6732 13.7583 13.9310 14.0089 14.0294 14.1920 14.2979 14.4234 14.5331 14.5693 14.7371 14.8253 14.8946 15.0981 15.1424 15.1501 15.2475 15.4894 15.5968 15.6910 15.8066 15.9696 16.0530 16.1619 16.2966 16.4559 16.5207 16.8118 17.1113 17.2668 17.4900 17.6932 17.7967 17.9954 18.2579 18.4813 18.5660 18.7986 19.2523 19.4348 19.5320 19.8415 19.9152 20.0508 20.2387 20.2675 20.6409 20.7095 20.9309 21.0489 21.0719 21.3725 21.4961 21.6017 21.8577 21.9631 22.2803 22.4847 22.5857 22.7727 23.0468 23.1265 23.1633 23.4674 23.6341 24.0044 24.3491 24.5104 24.6549 24.7075 25.0745 25.1611 25.2113 25.3620 25.5361 25.7809 25.9362 26.0025 26.4630 26.4736 26.7947 27.0306 27.2522 27.4090 27.6109 27.6699 27.7852 27.9630 28.1001 28.1924 28.3326 28.6305 28.7082 28.8901 29.1377 29.1669 29.5515 29.6485 29.8094 30.0177 30.0819 30.2844 30.4049 30.5320 30.6376 30.9487 31.1043 31.2468 31.3168 31.6004 31.9090 31.9839 32.2171 32.2917 32.4844 32.8104 32.8788 33.0315 33.3419 33.4612 33.6506 33.9307 34.0443 34.1340 34.4474 34.5829 34.9037 35.1657 35.1962 35.3221 35.7087 35.8575 35.9599 36.2262 36.3077 36.6215 36.8385 37.0479 37.3954 37.6949 37.8220 37.8813 38.1706 38.2659 38.5299 38.8071 39.0306 39.2824 39.4320 39.6425 39.9526 40.1353 40.2442 40.4301 40.5930 40.7729 41.1921 41.2981 41.4460 41.7134 41.9743 42.2258 42.3632 42.4893 42.6443 42.9014 43.0274 43.3395 43.4045 43.5629 43.8133 43.9165 44.0063 44.2595 44.4367 44.4946 44.6042 45.1290 45.2385 45.3647 45.5552 45.9295 46.0654 46.4026 46.7085 46.8903 47.1736 47.2896 47.5553 47.8429 47.9751 48.4547 48.6722 48.8701 49.1535 49.1985 49.6623 49.8884 50.1343 50.5319 50.6731 50.8846 51.0092 51.2435 51.3954 51.5527 51.8939 52.0400 52.0997 52.4460 52.6462 52.8399 52.9160 53.3147 53.3954 53.8200 54.1563 54.3186 54.4657 54.7005 55.1592 55.3101 55.6622 56.1634 56.2968 56.4942 56.7942 56.9461 57.0619 57.3361 57.5014 57.7913 58.0372 58.2735 58.4797 58.5580 58.9813 59.1239 59.2602 59.4484 59.4909 59.7121 59.7511 59.9734 60.2331 60.5959 60.6375 61.1893 61.3862 61.7981 61.9618 62.2067 62.2940 62.4129 62.5584 62.7513 62.8837 62.9381 63.2745 63.3777 63.7018 63.8516 63.8633 64.1720 64.4222 64.6776 64.9861 65.0713 65.4380 65.5681 66.3082 66.7881 66.9988 67.2206 67.4149 67.4746 68.1671 68.2622 68.3960 69.0156 69.1654 69.3085 69.4806 69.6523 70.0300 70.2716 70.4870 70.9905 71.0303 71.2180 71.3774 72.0495 72.1241 72.4667 72.9598 73.1524 73.2564 73.4785 73.6701 74.1722 74.3913 74.7321 74.9051 75.0833 75.4665 75.7667 76.2747 76.5436 76.6167 76.9648 77.3514 77.4614 77.5083 77.8234 78.0961 78.3961 78.7116 78.7692 79.0587 79.2870 79.4594 79.6869 79.7135 79.9657 80.0164 80.2987 80.5648 80.6518 80.8783 80.9963 81.0427 81.1721 81.2337 81.3469 81.4107 81.7037 81.8118 82.0107 82.1457 82.3236 82.3859 82.8269 82.9444 83.1265 83.1855 83.4583 83.6398 83.8814 84.0675 84.4538 84.4808 84.7975 84.9410 85.1284 85.2150 85.4053 85.5252 85.8453 86.0239 86.0865 86.1650 86.3806 86.7338 86.8612 87.0515 87.2064 87.5317 87.8709 87.9197 88.2285 88.3214 88.4699 88.6894 88.9121 89.0707 89.1764 89.3112 89.4591 89.7618 90.0580 90.1083 90.3554 90.6246 90.8757 90.9300 91.2267 91.3631 91.4622 91.6841 91.8689 92.0392 92.2960 92.4755 92.5693 92.7594 93.0020 93.0990 93.4003 93.5506 93.7192 93.7886 93.9604 94.3045 94.6065 94.7247 94.9744 95.1462 95.1883 95.3832 95.4726 95.7031 95.8657 96.0233 96.0925 96.3163 96.3808 96.7174 96.8951 97.0658 97.2847 97.4500 97.5991 97.9082 98.0914 98.2025 98.3279 98.7284 98.8924 99.1207 99.3435 99.7907 99.9676 100.2517 100.6306 100.8189 101.1320 101.2555 101.3166 101.6745 101.7388 102.0307 102.2560 102.3052 102.8034 102.8894 102.9764 103.1506 103.4056 103.7540 103.8830 104.1262 104.2272 104.5276 104.6529 105.3571 105.6794 105.9064 106.1823 106.2635 106.6100 106.9645 107.2899 107.5410 107.9485 108.3692 108.6202 108.8297 109.0128 109.2278 109.5181 109.5492 109.7930 110.1022 110.3776 110.5546 110.9819 111.1868 111.2750 111.3538 111.6188 112.0242 112.1761 112.6027 112.7118 112.8825 112.9674 113.0928 113.2534 113.6421 113.6796 113.8043 114.4193 114.5930 115.0160 115.0825 115.2405 115.4465 115.5021 115.7091 115.8441 116.0238 116.1330 116.2106 116.4625 116.5781 116.9638 117.1631 117.3193 117.7325 117.8554 118.1721 118.3867 118.6295 118.7996 119.1266 119.2199 119.4572 119.5731 119.8552 120.0046 120.4335 121.0002 121.1217 121.2933 121.6428 122.0083 122.1882 122.3597 123.2383 123.3434 123.4446 123.7517 124.2008 124.3525 124.9782 125.2995 125.6564 125.9217 126.3651 126.7890 127.4330 128.1271 128.4092 128.5522 128.7665 129.2635 129.6620 130.2793 130.5171 130.8332 131.2275 131.5671 131.8268 132.3498 132.9360 133.1189 133.3997 133.5861 134.0482 134.1898 134.4868 134.7508 135.6037 135.9251 136.4044 136.8885 136.9731 137.4096 137.7063 138.2998 138.8820 139.0947 139.2354 140.0555 140.4197 141.0022 141.2584 141.8861 142.4034 142.7480 143.3592 143.7017 143.8219 144.1389 144.2273 144.4552 145.0270 145.4153 145.6903 146.5126 146.8807 147.0895 147.8172 148.8108 149.0788 149.3532 149.6188 150.0707 150.2836 150.5715 151.1137 151.3159 151.5907 151.6627 152.2441 152.7025 153.1829 153.3865 153.6183 153.7907 154.2237 154.4544 155.1475 155.7612 156.5442 157.2464 157.4955 158.0001 158.4241 159.2083 159.3982 160.4725 161.0022 161.7416 163.2111 164.1217 165.5230 168.5771 172.2521 172.9545 176.4123 179.1058 179.8446 182.3645 186.1189 186.8834 188.8713 188.9884 189.0090 189.2029 189.3035 189.4365 189.5098 189.5700 189.8168 191.3822 191.4378 192.3614 192.9975 193.2338 193.2569 193.8317 194.1405 196.1876 196.8634 197.6363 198.1092 198.2481 199.1181 200.9443 201.5293 202.2186 203.1625 204.9929 205.7283 206.6946 206.9673 207.0884 208.7310 213.4685 219.5208 221.3271 222.3023 222.6651 223.0905 223.3085 224.1824 226.0094 226.5940 228.2835 228.8753 229.0696 229.5949 229.9788 230.9805 233.2317 234.6777 235.6794 239.3041 239.6998 239.9408 241.9390 242.8147 243.6634 244.4903 246.8605 247.3164 247.8231 248.4899 250.4429 254.6957 294.6141 295.8480 296.1813 299.2000 309.2480 314.3086 608.1367 610.5185 625.0372 627.4189 628.3195 630.9535 631.0012 633.2000 634.7692 639.2421 639.8692 642.7533 647.5126 650.3242 650.5540 705.0040 711.9556 1200.6135 1209.3403 1558.9421 1562.3992 1565.8537 1567.9437 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 -0.032700 -0.041799 -0.187296 -0.176853 -0.184578 -0.184140 -0.259563 -0.384273 0.128527 -0.081958 -0.072467 -0.244380 -0.278582 -0.209000 0.335525 0.078980 0.065744 -0.154485 0.291790 0.147947 0.185349 0.185341 -0.166638 0.092128 0.114507 0.083936 0.086455 0.104694 0.082087 0.094787 0.097003 0.117868 0.119924 0.115096 0.131027 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 17.0327 17.0418 9.1873 9.1769 9.1846 9.1841 8.2596 8.3843 5.8715 6.0820 6.0725 6.2444 6.2786 6.2090 5.6645 5.9210 5.9343 6.1545 5.7082 5.8521 5.8147 5.8147 6.1666 0.9079 0.8855 0.9161 0.9135 0.8953 0.9179 0.9052 0.9030 0.8821 0.8801 0.8849 0.8690 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 -0.0327 -0.0418 -0.1873 -0.1769 -0.1846 -0.1841 -0.2596 -0.3843 0.1285 -0.0820 -0.0725 -0.2444 -0.2786 -0.2090 0.3355 0.0790 0.0657 -0.1545 0.2918 0.1479 0.1853 0.1853 -0.1666 0.0921 0.1145 0.0839 0.0865 0.1047 0.0821 0.0948 0.0970 0.1179 0.1199 0.1151 0.1310 1.3203 1.2649 1.1188 1.1214 1.1074 1.1115 2.1271 2.1138 3.7430 3.8232 3.9064 3.8882 3.9177 3.8673 4.2015 4.2118 3.8702 3.6160 3.8482 3.9603 3.9470 3.9979 3.8773 1.0300 1.0241 1.0015 1.0028 1.0240 1.0015 1.0065 0.9996 1.0163 0.9915 1.0179 1.0074 1.3203 1.2649 1.1188 1.1214 1.1074 1.1115 2.1271 2.1138 3.7430 3.8232 3.9064 3.8882 3.9177 3.8673 4.2015 4.2118 3.8702 3.6160 3.8482 3.9603 3.9470 3.9979 3.8773 1.0300 1.0241 1.0015 1.0028 1.0240 1.0015 1.0065 0.9996 1.0163 0.9915 1.0179 1.0074 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.2156 1.1534 1.0497 1.0898 1.0405 1.0445 1.1325 0.9139 1.9301 0.8748 0.9669 0.9531 0.9225 0.8796 1.0139 1.0203 0.9864 1.0000 0.9894 0.9899 0.9847 0.9945 0.9898 0.9977 1.8509 0.9742 0.9352 0.9722 1.0065 1.3196 1.2838 1.4288 1.4497 1.3917 1.3960 0.9661 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 -0.019473369 -2049.167441886253 -15.86851 15.44030 -0.42820 -32.07264 31.57562 -0.49703 -10.05137 9.47475 -0.57662 0.87344 2.22010