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:-5.7127,.5446,.7134;-6.2504,-.2844,-1.9972;4.1467,2.434,-1.1945;2.0777,-.9726,1.2908;4.2771,-2.5012,1.0204;6.3521,.9178,-1.4239;.7234,.8235,-.3939;-.6321,1.3142,1.3241;-1.8396,-1.4647,.4517;-1.317,-.2722,-.3266;-2.7621,-.3299,.1074;-1.4721,-1.6584,1.9027;-1.9363,-2.7659,-.3084;-3.8148,-.4599,-.9088;-.4112,.7085,.3122;-5.0851,-.1118,-.7446;1.7925,1.5724,.1725;3.0477,.7593,.0384;4.1604,1.2212,-.645;3.1176,-.5068,.6033;4.2492,-1.2887,.4759;5.3008,.4433,-.7639;5.3514,-.8174,-.2092;-1.1039,-.467,-1.3721;-3.0025,.3197,.9412;-.4874,-2.1192,1.9937;-1.463,-.7299,2.4673;-2.1945,-2.3265,2.3739;-1.0036,-3.3242,-.217;-2.7369,-3.3863,.0971;-2.1309,-2.6311,-1.3718;-3.5487,-.8669,-1.8767;1.5928,1.8028,1.2201;1.8805,2.5181,-.3608;6.2406,-1.4251,-.3055; 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 2192.4469932279 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 1.357e-05 Time for diagonalization 0.372 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.272 sec Total time needed 0.649 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:-5.7127,.5446,.7134;-6.2504,-.2844,-1.9972;4.1467,2.434,-1.1945;2.0777,-.9726,1.2908;4.2771,-2.5012,1.0204;6.3521,.9178,-1.4239;.7234,.8235,-.3939;-.6321,1.3142,1.3241;-1.8396,-1.4647,.4517;-1.317,-.2722,-.3266;-2.7621,-.3299,.1074;-1.4721,-1.6584,1.9027;-1.9363,-2.7659,-.3084;-3.8148,-.4599,-.9088;-.4112,.7085,.3122;-5.0851,-.1118,-.7446;1.7925,1.5724,.1725;3.0477,.7593,.0384;4.1604,1.2212,-.645;3.1176,-.5068,.6033;4.2492,-1.2887,.4759;5.3008,.4433,-.7639;5.3514,-.8174,-.2092;-1.1039,-.467,-1.3721;-3.0025,.3197,.9412;-.4874,-2.1192,1.9937;-1.463,-.7299,2.4673;-2.1945,-2.3265,2.3739;-1.0036,-3.3242,-.217;-2.7369,-3.3863,.0971;-2.1309,-2.6311,-1.3718;-3.5487,-.8669,-1.8767;1.5928,1.8028,1.2201;1.8805,2.5181,-.3608;6.2406,-1.4251,-.3055; 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:-5.7127,.5446,.7134;-6.2504,-.2844,-1.9972;4.1467,2.434,-1.1945;2.0777,-.9726,1.2908;4.2771,-2.5012,1.0204;6.3521,.9178,-1.4239;.7234,.8235,-.3939;-.6321,1.3142,1.3241;-1.8396,-1.4647,.4517;-1.317,-.2722,-.3266;-2.7621,-.3299,.1074;-1.4721,-1.6584,1.9027;-1.9363,-2.7659,-.3084;-3.8148,-.4599,-.9088;-.4112,.7085,.3122;-5.0851,-.1118,-.7446;1.7925,1.5724,.1725;3.0477,.7593,.0384;4.1604,1.2212,-.645;3.1176,-.5068,.6033;4.2492,-1.2887,.4759;5.3008,.4433,-.7639;5.3514,-.8174,-.2092;-1.1039,-.467,-1.3721;-3.0025,.3197,.9412;-.4874,-2.1192,1.9937;-1.463,-.7299,2.4673;-2.1945,-2.3265,2.3739;-1.0036,-3.3242,-.217;-2.7369,-3.3863,.0971;-2.1309,-2.6311,-1.3718;-3.5487,-.8669,-1.8767;1.5928,1.8028,1.2201;1.8805,2.5181,-.3608;6.2406,-1.4251,-.3055; -2049.15126500 2192.44699323 -4241.59825823 -7180.99946149 2939.40120326 -4092.73361786 2043.58235286 2.00272507 93.999899983499 93.999899983499 187.999799966998 -143.168746032678 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 -2765.6220 -2765.5857 -675.6160 -675.6133 -675.5501 -675.5388 -525.0074 -523.1791 -283.5219 -282.9884 -282.9743 -282.9722 -282.9408 -282.8701 -282.0062 -281.2083 -280.9215 -280.8180 -280.4997 -280.4963 -280.4765 -279.7561 -279.4810 -260.8903 -260.8538 -199.7334 -199.6986 -199.4856 -199.4775 -199.4464 -199.4421 -37.7420 -37.7216 -37.3376 -37.3246 -33.8812 -31.3682 -28.4674 -28.0993 -27.7982 -25.9904 -25.6469 -24.5004 -24.2352 -23.8815 -23.1511 -22.2641 -21.6129 -21.1143 -20.5220 -19.3029 -19.1835 -19.0215 -18.6769 -18.5369 -18.2658 -17.8798 -17.2663 -17.1458 -17.0665 -16.7612 -16.4551 -16.2062 -16.1443 -16.0771 -15.9901 -15.9122 -15.8764 -15.1954 -15.1441 -15.0273 -14.8410 -14.3893 -14.2562 -14.0723 -13.8926 -13.7425 -13.5259 -13.5022 -13.2610 -13.1731 -12.9669 -12.7068 -12.3407 -11.9364 -11.6885 -11.5053 -11.3809 -11.1681 -10.7762 -10.5095 -9.9945 -9.5000 -8.9726 0.6692 1.4276 1.5320 2.1747 2.5023 2.5811 2.8739 3.3542 3.9206 4.0319 4.1897 4.2593 4.3960 4.6010 4.6586 4.7222 5.0309 5.1080 5.2819 5.6494 5.7847 5.8279 5.9492 6.1462 6.3079 6.4675 6.5234 6.6639 6.8314 7.0348 7.1245 7.3397 7.4248 7.5232 7.6927 7.7893 7.8941 7.9864 8.2916 8.2993 8.4240 8.8186 8.9108 9.0419 9.1451 9.2384 9.5595 9.7110 9.7671 9.9458 10.0297 10.2276 10.3316 10.3865 10.5756 10.6616 10.8507 10.9913 11.1125 11.1882 11.2511 11.3227 11.5360 11.5752 11.6540 11.9151 11.9653 12.1187 12.1858 12.3168 12.4038 12.5297 12.5679 12.7123 12.7571 12.8862 12.9529 13.0860 13.2968 13.4054 13.5159 13.6300 13.7620 13.9658 14.0158 14.1732 14.2005 14.3576 14.4095 14.6057 14.7750 14.8635 14.9408 15.0899 15.2278 15.3638 15.4217 15.5254 15.6803 15.8601 15.9953 16.1333 16.3212 16.4577 16.5165 16.6410 16.8180 16.8609 17.0277 17.2522 17.2737 17.6356 17.6987 18.0066 18.1373 18.2812 18.6332 18.7832 18.9673 19.2227 19.5436 19.6355 19.7632 19.9042 19.9622 20.1234 20.3720 20.4830 20.6484 20.7999 21.0374 21.1300 21.3561 21.3845 21.5043 21.7550 21.9315 22.1840 22.4513 22.5894 22.9780 23.0692 23.1843 23.4229 23.5040 23.8412 23.9283 24.0962 24.2739 24.3673 24.5070 24.6194 24.9468 24.9713 25.1675 25.2495 25.4462 25.6106 25.8301 26.2187 26.4174 26.6320 26.9350 27.1357 27.2909 27.5574 27.5761 27.8684 27.9231 28.0854 28.2130 28.4536 28.6930 28.8158 28.9188 29.2751 29.3389 29.6509 29.8065 29.9253 30.0810 30.2153 30.2901 30.3938 30.5044 30.6781 30.7477 30.9869 31.2531 31.4033 31.7016 31.8725 32.2443 32.3220 32.4905 32.5946 32.7046 33.0399 33.1805 33.5586 33.7444 33.8268 34.0013 34.1401 34.4332 34.7704 34.8235 35.0056 35.3772 35.6073 35.7649 35.9168 36.0034 36.2699 36.4039 36.4674 36.6910 36.7723 37.0228 37.0963 37.2766 37.4915 37.9135 37.9916 38.5252 38.8340 39.1383 39.3157 39.4005 39.5162 39.5646 39.7780 39.9055 40.4573 40.5229 40.9663 41.0878 41.2898 41.4578 41.5648 41.7907 41.8965 42.0023 42.2297 42.3798 42.4325 42.8907 43.1063 43.2570 43.4798 43.6827 43.6994 43.8961 44.0586 44.2233 44.4169 44.7175 44.7894 45.2281 45.2567 45.4644 45.7309 45.9165 46.1913 46.3527 46.9247 47.2412 47.4442 47.5621 47.6939 48.1794 48.5119 48.6803 48.8773 49.4060 49.6311 49.8167 49.9850 50.4264 50.6382 50.7226 50.7950 50.9186 51.1335 51.3311 51.5432 51.7511 51.9673 52.0057 52.2263 52.3886 52.4635 52.6985 52.9515 53.1272 53.5002 54.0500 54.1836 54.4832 54.9496 55.4572 55.7921 56.1316 56.3372 56.3820 56.6753 56.7190 57.0286 57.2100 57.4888 57.5800 58.1630 58.1916 58.2830 58.3479 58.6482 58.9356 59.0920 59.1702 59.4117 59.6392 59.8048 59.9178 60.0152 60.2894 60.4581 60.6806 60.8394 61.2671 61.6173 61.7600 61.7972 62.0241 62.1329 62.1580 62.2662 62.7593 62.9302 63.0980 63.1716 63.3041 63.3975 63.6638 63.9144 64.0323 64.2717 64.5858 64.8081 65.2153 65.4498 65.9627 66.1562 66.3600 66.6047 67.2517 67.4890 68.0618 68.5333 68.5998 68.7958 69.1537 69.4629 69.7451 70.1249 70.2479 70.4253 70.9058 71.1607 71.2489 71.4789 72.0961 72.2437 72.4950 72.7846 72.9534 72.9660 73.2321 73.7282 73.8915 74.1615 74.5385 74.7778 74.8248 75.0506 75.2885 76.0925 76.4176 76.7474 76.8380 77.0948 77.5787 77.7707 77.8295 78.2729 78.2877 78.3942 78.6783 78.7642 79.1529 79.2027 79.2739 79.4821 79.6244 79.7538 79.9487 80.0267 80.1873 80.3415 80.5435 80.6516 80.8326 81.0103 81.2202 81.3184 81.3898 81.6431 81.7822 81.8405 82.1261 82.2423 82.3474 82.5063 82.6161 83.0808 83.1438 83.1810 83.4673 83.9535 84.1210 84.2878 84.3221 84.4325 84.6360 84.8127 84.8831 85.0785 85.2762 85.5883 85.8696 86.0282 86.2283 86.2875 86.4330 86.9385 87.3001 87.3878 87.6794 87.9183 88.1380 88.2403 88.2872 88.3755 88.6283 88.8094 88.9951 89.1048 89.3510 89.4911 89.6660 89.9209 89.9867 90.4095 90.5231 90.7038 90.8029 91.0110 91.0938 91.3909 91.4475 91.6120 91.8640 92.3771 92.4297 92.7049 92.7216 92.8495 93.1157 93.2629 93.4758 93.6479 93.7836 94.0664 94.0899 94.3063 94.5032 94.6481 94.8207 95.0284 95.1757 95.3911 95.4684 95.6755 95.8931 96.0237 96.3551 96.6163 97.0271 97.2300 97.2815 97.3515 97.5223 97.6353 97.8983 98.3101 98.4014 98.4691 98.8440 98.9466 99.0893 99.4976 99.7033 100.0662 100.3198 100.5175 100.7444 100.9723 101.1048 101.3106 101.4710 101.8497 102.1219 102.4034 102.5721 102.7049 102.9784 103.1660 103.1931 103.6136 103.7154 103.9741 104.3943 104.5362 104.7476 104.7864 105.2947 105.4636 105.5840 106.0481 106.4372 106.7811 107.0316 107.3435 107.3921 107.9134 108.2255 108.6992 109.0475 109.3329 109.4129 109.8161 110.0067 110.1263 110.4207 110.4969 110.7248 110.9652 111.0320 111.2531 111.5074 111.6968 112.1816 112.2757 112.4734 112.5796 112.9295 113.1213 113.2601 113.4486 113.6516 113.7909 114.0638 114.2001 114.7436 114.7770 114.9393 115.1165 115.2407 115.6821 115.9742 116.0775 116.3515 116.5429 116.5891 116.7594 116.9283 117.0606 117.3093 117.4681 117.8860 118.0169 118.1664 118.3532 118.5755 118.6546 118.7336 119.1058 119.4703 119.7412 120.3992 120.5720 120.7384 120.8408 121.2029 121.7828 122.0057 122.1749 122.3595 123.3245 123.4340 123.6434 124.0037 124.0511 124.5673 125.0266 125.3760 125.8296 126.0661 126.1740 126.8494 127.1977 127.4143 128.0109 128.8434 128.9244 129.2385 129.4332 129.8222 130.2703 130.4199 130.7660 131.0853 131.7375 132.0587 132.1578 133.1350 133.2729 133.7927 133.9508 134.3011 134.3751 134.8823 135.0654 136.0633 136.4244 136.6125 137.1368 137.4880 138.0949 138.2298 138.3728 138.8494 138.9833 139.6667 140.4183 140.7149 141.2545 141.4966 142.4367 142.8839 143.3084 143.4687 143.8485 143.8945 144.1540 144.3981 145.2185 145.8474 146.1848 146.5888 146.9936 147.4075 147.8394 148.2608 148.8370 149.3677 149.5371 149.6565 150.1535 150.6542 150.8607 150.9590 151.5716 152.0216 152.2516 152.7561 153.3306 153.6392 153.8172 154.1470 154.2184 154.7043 155.8659 156.2423 156.6104 157.4546 157.5185 158.5796 159.1119 159.4939 159.5329 161.3723 162.0184 163.1596 163.4659 164.1691 165.0849 168.2018 171.9914 173.2832 175.2756 178.0186 179.3425 182.5378 184.7948 186.4818 188.6810 188.7228 188.7978 188.9431 189.0100 189.2100 189.2708 189.2836 189.5308 191.1150 191.1672 192.5378 192.8490 192.9605 193.5498 193.8443 194.1497 195.9616 196.1308 197.3358 197.8761 197.9611 198.3927 200.6732 201.2387 201.9821 202.8609 204.4869 205.4573 206.4885 206.5641 206.7689 208.4138 213.2163 219.2878 221.3978 221.8040 222.4558 222.9747 223.0371 223.5913 225.8485 226.0359 227.9538 228.4611 228.8672 229.4178 229.7740 230.8264 232.6102 234.3919 235.4598 239.0631 239.3652 239.4705 241.5904 242.5417 243.3697 244.4462 246.6162 247.1232 248.0146 248.9814 250.8241 254.5395 294.5612 294.8175 295.7452 297.1622 308.6309 313.4242 606.9155 608.7797 626.0013 627.4084 628.0571 628.8867 630.6738 632.7840 635.1731 638.7898 640.0279 642.6898 647.2643 650.1569 650.4096 702.1892 708.0619 1199.5165 1210.2033 1557.5783 1561.1776 1565.0261 1567.0642 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 -0.040161 -0.047090 -0.187008 -0.187571 -0.181824 -0.180988 -0.270790 -0.372104 0.069525 -0.082361 0.044625 -0.249954 -0.239575 -0.203510 0.341252 0.048941 0.042197 -0.134421 0.229209 0.225298 0.187156 0.189087 -0.173420 0.076783 0.087471 0.086597 0.101997 0.091001 0.095214 0.098806 0.070536 0.097748 0.126792 0.107646 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 17.0402 17.0471 9.1870 9.1876 9.1818 9.1810 8.2708 8.3721 5.9305 6.0824 5.9554 6.2500 6.2396 6.2035 5.6587 5.9511 5.9578 6.1344 5.7708 5.7747 5.8128 5.8109 6.1734 0.9232 0.9125 0.9134 0.8980 0.9090 0.9048 0.9012 0.9295 0.9023 0.8732 0.8924 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 -0.0402 -0.0471 -0.1870 -0.1876 -0.1818 -0.1810 -0.2708 -0.3721 0.0695 -0.0824 0.0446 -0.2500 -0.2396 -0.2035 0.3413 0.0489 0.0422 -0.1344 0.2292 0.2253 0.1872 0.1891 -0.1734 0.0768 0.0875 0.0866 0.1020 0.0910 0.0952 0.0988 0.0705 0.0977 0.1268 0.1076 0.1329 1.2869 1.2583 1.1162 1.1168 1.1137 1.1147 2.1147 2.1313 3.7709 3.8745 3.8241 3.9093 3.9047 3.9161 4.2455 4.2437 3.8607 3.6391 3.9046 3.8782 4.0159 3.9927 3.8716 1.0361 1.0502 1.0092 1.0206 1.0025 1.0046 1.0035 1.0093 1.0281 1.0185 1.0105 1.0074 1.2869 1.2583 1.1162 1.1168 1.1137 1.1147 2.1147 2.1313 3.7709 3.8745 3.8241 3.9093 3.9047 3.9161 4.2455 4.2437 3.8607 3.6391 3.9046 3.8782 4.0159 3.9927 3.8716 1.0361 1.0502 1.0092 1.0206 1.0025 1.0046 1.0035 1.0093 1.0281 1.0185 1.0105 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 1.1993 1.1523 1.0590 1.0391 1.0539 1.0467 1.1453 0.8846 1.9641 0.8606 0.9004 0.9610 0.9594 0.9423 1.0339 1.0112 1.0146 0.9847 0.9927 0.9820 0.9889 0.9894 0.9941 0.9842 1.8688 0.9572 0.9496 0.9849 0.9879 1.3128 1.3103 1.4482 1.4445 1.3883 1.3944 0.9676 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 -0.016808437 -2049.168073436791 -6.89275 7.80094 0.90818 -11.64554 10.95998 -0.68556 5.79747 -6.11678 -0.31932 1.18184 3.00400