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:-5.7301,.5492,.6985;-6.2443,-.2286,-2.0315;4.1168,2.4566,-1.1712;2.1438,-1.0372,1.2727;4.3824,-2.5014,.9776;6.3572,1.0028,-1.4314;.7386,.7821,-.3585;-.6336,1.3121,1.3334;-1.8731,-1.4537,.4569;-1.3245,-.2711,-.318;-2.7739,-.3043,.1021;-1.5185,-1.65,1.9107;-1.9861,-2.7538,-.3023;-3.8175,-.4195,-.9257;-.409,.6948,.329;-5.0899,-.0772,-.7666;1.8034,1.531,.2157;3.0678,.7405,.048;4.1639,1.2377,-.6374;3.1695,-.5332,.5907;4.3203,-1.2839,.4474;5.3222,.4904,-.7738;5.4073,-.7758,-.2361;-1.1043,-.4704,-1.3612;-3.0128,.3504,.9325;-1.4981,-.7204,2.4734;-2.2539,-2.3055,2.3796;-.5413,-2.1257,2.0082;-1.065,-3.3296,-.2009;-2.8025,-3.3583,.0957;-2.1677,-2.6163,-1.3677;-3.5416,-.8085,-1.8981;1.6129,1.7295,1.2716;1.8734,2.4932,-.2906;6.3108,-1.3602,-.3439; 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 2188.1245285645 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 1.365e-05 Time for diagonalization 0.376 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 0.655 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:-5.7301,.5492,.6985;-6.2443,-.2286,-2.0315;4.1168,2.4566,-1.1712;2.1438,-1.0372,1.2727;4.3824,-2.5014,.9776;6.3572,1.0028,-1.4314;.7386,.7821,-.3585;-.6336,1.3121,1.3334;-1.8731,-1.4537,.4569;-1.3245,-.2711,-.318;-2.7739,-.3043,.1021;-1.5185,-1.65,1.9107;-1.9861,-2.7538,-.3023;-3.8175,-.4195,-.9257;-.409,.6948,.329;-5.0899,-.0772,-.7666;1.8034,1.531,.2157;3.0678,.7405,.048;4.1639,1.2377,-.6374;3.1695,-.5332,.5907;4.3203,-1.2839,.4474;5.3222,.4904,-.7738;5.4073,-.7758,-.2361;-1.1043,-.4704,-1.3612;-3.0128,.3504,.9325;-1.4981,-.7204,2.4734;-2.2539,-2.3055,2.3796;-.5413,-2.1257,2.0082;-1.065,-3.3296,-.2009;-2.8025,-3.3583,.0957;-2.1677,-2.6163,-1.3677;-3.5416,-.8085,-1.8981;1.6129,1.7295,1.2716;1.8734,2.4932,-.2906;6.3108,-1.3602,-.3439; 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:-5.7301,.5492,.6985;-6.2443,-.2286,-2.0315;4.1168,2.4566,-1.1712;2.1438,-1.0372,1.2727;4.3824,-2.5014,.9776;6.3572,1.0028,-1.4314;.7386,.7821,-.3585;-.6336,1.3121,1.3334;-1.8731,-1.4537,.4569;-1.3245,-.2711,-.318;-2.7739,-.3043,.1021;-1.5185,-1.65,1.9107;-1.9861,-2.7538,-.3023;-3.8175,-.4195,-.9257;-.409,.6948,.329;-5.0899,-.0772,-.7666;1.8034,1.531,.2157;3.0678,.7405,.048;4.1639,1.2377,-.6374;3.1695,-.5332,.5907;4.3203,-1.2839,.4474;5.3222,.4904,-.7738;5.4073,-.7758,-.2361;-1.1043,-.4704,-1.3612;-3.0128,.3504,.9325;-1.4981,-.7204,2.4734;-2.2539,-2.3055,2.3796;-.5413,-2.1257,2.0082;-1.065,-3.3296,-.2009;-2.8025,-3.3583,.0957;-2.1677,-2.6163,-1.3677;-3.5416,-.8085,-1.8981;1.6129,1.7295,1.2716;1.8734,2.4932,-.2906;6.3108,-1.3602,-.3439; -2049.15144046 2188.12452856 -4237.27596902 -7172.34882224 2935.07285322 -4092.73784005 2043.58639960 2.00272317 93.999939085915 93.999939085915 187.999878171830 -143.169378160928 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 -2765.6241 -2765.5896 -675.6112 -675.6093 -675.5460 -675.5377 -525.0151 -523.1810 -283.5214 -282.9851 -282.9724 -282.9692 -282.9406 -282.8711 -282.0036 -281.2059 -280.9227 -280.8190 -280.4994 -280.4952 -280.4771 -279.7549 -279.4913 -260.8926 -260.8578 -199.7356 -199.7025 -199.4881 -199.4798 -199.4504 -199.4461 -37.7390 -37.7187 -37.3329 -37.3212 -33.8936 -31.3682 -28.4734 -28.0989 -27.8032 -25.9952 -25.6508 -24.4990 -24.2365 -23.8807 -23.1524 -22.2683 -21.6098 -21.1109 -20.5207 -19.3021 -19.1826 -19.0190 -18.6753 -18.5468 -18.2652 -17.8764 -17.2591 -17.1483 -17.0657 -16.7588 -16.4598 -16.2062 -16.1450 -16.0787 -15.9915 -15.9111 -15.8749 -15.1968 -15.1560 -15.0170 -14.8496 -14.3824 -14.2507 -14.0702 -13.8906 -13.7538 -13.5258 -13.5100 -13.2641 -13.1691 -12.9669 -12.7157 -12.3448 -11.9415 -11.6908 -11.4960 -11.3826 -11.1700 -10.7831 -10.5134 -9.9921 -9.4980 -8.9775 0.6704 1.4316 1.5331 2.1622 2.5033 2.5818 2.8708 3.3467 3.9207 4.0242 4.1888 4.2563 4.3965 4.5937 4.6493 4.7214 5.0436 5.1060 5.2661 5.6458 5.7793 5.8305 5.9447 6.1576 6.3034 6.4568 6.5131 6.6691 6.8464 7.0441 7.1313 7.3476 7.4255 7.5242 7.6908 7.7935 7.8854 7.9767 8.2818 8.3084 8.4134 8.8259 8.8925 9.0330 9.1208 9.2383 9.5640 9.6922 9.7644 9.9554 10.0091 10.2189 10.3244 10.3772 10.5536 10.6721 10.8484 10.9854 11.1224 11.1771 11.2279 11.3250 11.5323 11.5702 11.6525 11.9187 11.9546 12.1278 12.1841 12.3080 12.3955 12.5170 12.5759 12.7148 12.7640 12.8837 12.9442 13.0852 13.3075 13.4098 13.5013 13.6147 13.7513 13.9650 13.9902 14.1636 14.1936 14.3600 14.4020 14.6008 14.7494 14.8632 14.9250 15.0904 15.2257 15.3627 15.3809 15.5289 15.6739 15.8560 15.9323 16.1044 16.3369 16.4722 16.5325 16.6211 16.7795 16.8685 17.0428 17.2482 17.2882 17.6215 17.6963 17.9704 18.1284 18.2624 18.6249 18.7703 18.9412 19.2239 19.5403 19.6260 19.7368 19.9165 19.9715 20.1355 20.3463 20.4911 20.6343 20.7882 21.0310 21.1214 21.3422 21.3980 21.5276 21.7695 21.9246 22.0994 22.4654 22.6003 22.9286 23.0257 23.2214 23.4482 23.5036 23.7927 23.9424 24.0786 24.2925 24.3571 24.5050 24.6231 24.9359 24.9574 25.1399 25.2473 25.3995 25.6259 25.8877 26.2490 26.4215 26.6196 26.9423 27.1245 27.3121 27.5382 27.5895 27.7557 27.8465 28.0918 28.1759 28.3752 28.6196 28.7776 28.9349 29.2377 29.3354 29.6406 29.7731 29.9019 30.0427 30.2161 30.2475 30.3849 30.5252 30.6606 30.7326 30.9657 31.2681 31.3922 31.6736 31.8827 32.2509 32.3173 32.4902 32.5610 32.6882 32.9669 33.1754 33.5489 33.7235 33.8253 33.9940 34.1255 34.4115 34.7937 34.8208 34.9985 35.3570 35.5931 35.7749 35.9097 36.0062 36.2505 36.4056 36.5059 36.6654 36.7504 37.0038 37.0796 37.2889 37.4625 37.9401 37.9954 38.4781 38.8415 39.1169 39.2830 39.4049 39.5280 39.5634 39.7912 39.9208 40.4146 40.4469 40.9800 41.0634 41.2223 41.4382 41.5903 41.7919 41.8556 41.9506 42.2244 42.3598 42.4564 42.8467 43.0022 43.2186 43.4809 43.6788 43.7032 43.8729 44.0643 44.2179 44.4383 44.6550 44.8067 45.2488 45.2814 45.5224 45.6764 45.8796 46.2172 46.3491 46.8985 47.2107 47.4129 47.6154 47.6399 48.1805 48.4921 48.6845 48.8330 49.4139 49.5785 49.7950 49.9524 50.4219 50.6152 50.7161 50.7884 50.9030 51.1240 51.3340 51.5693 51.7292 51.9521 52.0058 52.2073 52.3802 52.4583 52.6583 52.9485 53.1175 53.4784 54.0522 54.0980 54.4654 54.9746 55.4426 55.7819 56.1317 56.2848 56.3874 56.6456 56.6745 57.0360 57.1875 57.4903 57.5556 58.1495 58.2050 58.2600 58.3577 58.6641 58.9424 59.0650 59.1707 59.4086 59.6414 59.8029 59.9027 60.0013 60.3052 60.4394 60.6393 60.8282 61.2701 61.5827 61.7597 61.7908 62.0300 62.1076 62.1686 62.2048 62.7003 62.9703 63.1097 63.1535 63.2665 63.3977 63.6219 63.8927 64.0104 64.2484 64.6005 64.8085 65.2630 65.4708 66.0001 66.1549 66.3569 66.5807 67.1983 67.4641 68.0648 68.5520 68.6124 68.7887 69.1232 69.4642 69.7363 70.1104 70.2532 70.4092 70.9166 71.1726 71.2524 71.4758 72.0928 72.2126 72.4775 72.6766 72.9155 72.9457 73.2440 73.7471 73.7828 74.1405 74.5653 74.7530 74.8596 75.0579 75.2828 76.0760 76.4102 76.7411 76.8448 77.0836 77.5562 77.7303 77.8243 78.2470 78.2783 78.3959 78.6974 78.7756 79.0997 79.1695 79.2719 79.4352 79.6020 79.7407 79.9174 80.0220 80.1592 80.3074 80.5419 80.6157 80.8295 80.9963 81.1702 81.2869 81.3725 81.6092 81.7590 81.8904 82.0682 82.2127 82.3573 82.4788 82.6145 83.0668 83.1230 83.2228 83.4670 83.9674 84.1037 84.1711 84.2847 84.4188 84.6852 84.8053 84.8798 85.0465 85.2850 85.5684 85.8256 86.0100 86.2123 86.2577 86.4100 86.9058 87.2678 87.3769 87.7309 87.9515 88.1500 88.2224 88.2901 88.3801 88.6365 88.7826 88.9893 89.0842 89.3373 89.4625 89.6915 89.9189 89.9726 90.3866 90.5350 90.7112 90.7946 91.0261 91.0974 91.3558 91.4591 91.5866 91.8562 92.3490 92.4013 92.6612 92.7041 92.8122 93.1156 93.2112 93.4830 93.6652 93.7774 94.0329 94.0588 94.2951 94.5078 94.6632 94.8018 95.0053 95.1899 95.3845 95.4556 95.6881 95.8934 96.0266 96.3993 96.6493 97.0016 97.2193 97.2576 97.3375 97.5086 97.6150 97.8613 98.3297 98.3812 98.4627 98.8739 98.9671 99.1048 99.5315 99.6336 100.0363 100.3038 100.5076 100.7374 100.9638 101.1053 101.3123 101.4764 101.8081 102.1740 102.3955 102.5652 102.6357 103.0103 103.1212 103.1891 103.5909 103.7289 103.9670 104.3136 104.5386 104.7751 104.8183 105.3134 105.4238 105.5962 105.9777 106.4349 106.8121 106.9851 107.3436 107.3969 107.9493 108.2083 108.6837 109.0240 109.3417 109.4473 109.8239 110.0169 110.1122 110.4249 110.4942 110.7449 110.9416 111.0404 111.2519 111.4741 111.6737 112.1731 112.2751 112.4854 112.5718 112.9496 113.1155 113.2717 113.4207 113.6479 113.8292 114.0524 114.1861 114.7340 114.7950 114.9244 115.0934 115.2665 115.6640 115.9628 116.0136 116.3193 116.5366 116.5704 116.6868 116.9242 117.0836 117.2868 117.4231 117.8721 118.0096 118.1676 118.3489 118.5620 118.6535 118.7605 119.1086 119.4723 119.7355 120.3937 120.5952 120.7478 120.7927 121.1517 121.8002 122.0036 122.1692 122.3081 123.2605 123.4286 123.6962 123.9847 124.0646 124.5366 124.9924 125.3749 125.8382 126.0553 126.1685 126.8400 127.2165 127.4370 128.0038 128.8316 128.9629 129.2293 129.3758 129.7454 130.3149 130.4023 130.7569 131.1012 131.7333 132.0762 132.1824 133.1140 133.2187 133.7549 133.9297 134.3230 134.3554 134.8749 135.0838 136.0364 136.3962 136.6028 137.1061 137.4905 138.0639 138.2446 138.4093 138.8145 138.9745 139.6459 140.4090 140.7316 141.2561 141.5005 142.5210 142.8479 143.2879 143.4665 143.8173 143.9850 144.2163 144.3992 145.2394 145.8843 146.1845 146.5379 146.9790 147.3833 147.8641 148.2485 148.7964 149.3329 149.5726 149.6318 150.1304 150.6449 150.8630 150.9552 151.5922 151.9786 152.2346 152.6944 153.3488 153.6200 153.7771 154.0967 154.2416 154.7057 155.8651 156.2249 156.6311 157.3971 157.4697 158.5760 159.0835 159.4680 159.4909 161.3199 162.0914 163.0694 163.3988 164.1997 165.2914 168.1873 171.9279 173.2361 175.2691 177.9858 179.3005 182.3722 184.9561 186.5294 188.6857 188.7301 188.8040 188.9469 189.0160 189.2167 189.2743 189.2872 189.5353 191.1148 191.1668 192.5031 192.8488 192.9609 193.5447 193.8407 194.0450 195.9514 196.1034 197.3339 197.8781 197.9513 198.4499 200.6710 201.2441 201.9862 202.8646 204.5158 205.4622 206.4895 206.5667 206.7793 208.4134 213.2172 219.2968 221.3971 221.8105 222.4572 222.9702 223.0482 223.5880 225.8485 226.0406 227.9577 228.4669 228.8442 229.4274 229.7562 230.7976 232.6155 234.3865 235.4346 239.0498 239.3659 239.4614 241.5838 242.5365 243.3809 244.4228 246.6144 247.1228 247.9963 248.8370 250.6511 254.5394 294.5618 294.8131 295.7398 297.1561 308.6361 313.4384 606.8799 608.7400 626.1092 627.4045 628.0777 628.8850 630.6801 632.7672 635.1800 638.7132 639.9837 642.8039 647.2477 650.1677 650.3743 702.2685 708.1158 1199.3638 1210.2256 1557.5186 1561.1395 1565.0036 1566.9986 -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 -0.040131 -0.046691 -0.187046 -0.186976 -0.181810 -0.180932 -0.269474 -0.373061 0.069994 -0.083995 0.044075 -0.250297 -0.238218 -0.202920 0.341904 0.047857 0.041228 -0.138122 0.233991 0.223916 0.187240 0.187279 -0.172046 0.076774 0.088164 0.101509 0.090862 0.087353 0.095142 0.098860 0.070369 0.098159 0.126209 0.108058 0.132776 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 17.0401 17.0467 9.1870 9.1870 9.1818 9.1809 8.2695 8.3731 5.9300 6.0840 5.9559 6.2503 6.2382 6.2029 5.6581 5.9521 5.9588 6.1381 5.7660 5.7761 5.8128 5.8127 6.1720 0.9232 0.9118 0.8985 0.9091 0.9126 0.9049 0.9011 0.9296 0.9018 0.8738 0.8919 0.8672 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 -0.0401 -0.0467 -0.1870 -0.1870 -0.1818 -0.1809 -0.2695 -0.3731 0.0700 -0.0840 0.0441 -0.2503 -0.2382 -0.2029 0.3419 0.0479 0.0412 -0.1381 0.2340 0.2239 0.1872 0.1873 -0.1720 0.0768 0.0882 0.1015 0.0909 0.0874 0.0951 0.0989 0.0704 0.0982 0.1262 0.1081 0.1328 1.2871 1.2589 1.1163 1.1172 1.1136 1.1148 2.1163 2.1298 3.7722 3.8805 3.8216 3.9107 3.9040 3.9124 4.2440 4.2435 3.8601 3.6388 3.8985 3.8851 4.0141 3.9951 3.8717 1.0361 1.0497 1.0208 1.0024 1.0079 1.0046 1.0035 1.0092 1.0275 1.0174 1.0108 1.0074 1.2871 1.2589 1.1163 1.1172 1.1136 1.1148 2.1163 2.1298 3.7722 3.8805 3.8216 3.9107 3.9040 3.9124 4.2440 4.2435 3.8601 3.6388 3.8985 3.8851 4.0141 3.9951 3.8717 1.0361 1.0497 1.0208 1.0024 1.0079 1.0046 1.0035 1.0092 1.0275 1.0174 1.0108 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 1.2005 1.1532 1.0585 1.0444 1.0527 1.0473 1.1475 0.8851 1.9618 0.8621 0.8991 0.9615 0.9597 0.9445 1.0346 1.0113 1.0126 0.9839 0.9817 0.9889 0.9926 0.9895 0.9942 0.9837 1.8672 0.9581 0.9510 0.9841 0.9875 1.3124 1.3090 1.4470 1.4460 1.3883 1.3951 0.9675 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 -0.016709733 -2049.168150188468 -7.27535 8.17464 0.89930 -11.71415 11.02629 -0.68785 6.03450 -6.34523 -0.31073 1.17406 2.98423