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:-4.7058,.8887,1.6846;-6.3681,.5318,-.6454;3.2785,2.1942,-1.1618;2.0932,-.8959,2.1784;4.3975,-2.2197,1.7614;5.5744,.8798,-1.559;.1782,.6314,.4767;.6826,.7041,-1.6958;-1.6784,-1.7046,-.3312;-1.2865,-.429,-1.045;-2.4511,-.4417,-.0724;-.8408,-2.2658,.7927;-2.2811,-2.7854,-1.199;-3.8074,-.2317,-.5944;-.0464,.347,-.8121;-4.8171,.3219,.0662;1.3316,1.4101,.7711;2.6185,.6772,.5131;3.5276,1.1082,-.4417;2.9374,-.4581,1.2447;4.1212,-1.14,1.0344;4.7173,.4305,-.647;5.0209,-.6985,.0852;-1.5479,-.41,-2.0972;-2.2533,.0168,.8886;-.5077,-1.5119,1.4992;-1.4261,-2.9998,1.3487;.0412,-2.7767,.4023;-2.9848,-3.3897,-.6244;-2.8115,-2.3959,-2.0669;-1.4987,-3.4481,-1.5714;-4.0145,-.5427,-1.6109;1.2411,1.6474,1.8301;1.31,2.3471,.2156;5.9503,-1.2268,-.0782; 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 2240.4927702323 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 1.361e-05 Time for diagonalization 0.375 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.277 sec Total time needed 0.663 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:-4.7058,.8887,1.6846;-6.3681,.5318,-.6454;3.2785,2.1942,-1.1618;2.0932,-.8959,2.1784;4.3975,-2.2197,1.7614;5.5744,.8798,-1.559;.1782,.6314,.4767;.6826,.7041,-1.6958;-1.6784,-1.7046,-.3312;-1.2865,-.429,-1.045;-2.4511,-.4417,-.0724;-.8408,-2.2658,.7927;-2.2811,-2.7854,-1.199;-3.8074,-.2317,-.5944;-.0464,.347,-.8121;-4.8171,.3219,.0662;1.3316,1.4101,.7711;2.6185,.6772,.5131;3.5276,1.1082,-.4417;2.9374,-.4581,1.2447;4.1212,-1.14,1.0344;4.7173,.4305,-.647;5.0209,-.6985,.0852;-1.5479,-.41,-2.0972;-2.2533,.0168,.8886;-.5077,-1.5119,1.4992;-1.4261,-2.9998,1.3487;.0412,-2.7767,.4023;-2.9848,-3.3897,-.6244;-2.8115,-2.3959,-2.0669;-1.4987,-3.4481,-1.5714;-4.0145,-.5427,-1.6109;1.2411,1.6474,1.8301;1.31,2.3471,.2156;5.9503,-1.2268,-.0782; 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:-4.7058,.8887,1.6846;-6.3681,.5318,-.6454;3.2785,2.1942,-1.1618;2.0932,-.8959,2.1784;4.3975,-2.2197,1.7614;5.5744,.8798,-1.559;.1782,.6314,.4767;.6826,.7041,-1.6958;-1.6784,-1.7046,-.3312;-1.2865,-.429,-1.045;-2.4511,-.4417,-.0724;-.8408,-2.2658,.7927;-2.2811,-2.7854,-1.199;-3.8074,-.2317,-.5944;-.0464,.347,-.8121;-4.8171,.3219,.0662;1.3316,1.4101,.7711;2.6185,.6772,.5131;3.5276,1.1082,-.4417;2.9374,-.4581,1.2447;4.1212,-1.14,1.0344;4.7173,.4305,-.647;5.0209,-.6985,.0852;-1.5479,-.41,-2.0972;-2.2533,.0168,.8886;-.5077,-1.5119,1.4992;-1.4261,-2.9998,1.3487;.0412,-2.7767,.4023;-2.9848,-3.3897,-.6244;-2.8115,-2.3959,-2.0669;-1.4987,-3.4481,-1.5714;-4.0145,-.5427,-1.6109;1.2411,1.6474,1.8301;1.31,2.3471,.2156;5.9503,-1.2268,-.0782; -2049.14909168 2240.49277023 -4289.64186191 -7277.22495384 2987.58309193 -4092.72372051 2043.57462883 2.00272780 94.000115404125 94.000115404125 188.000230808251 -143.167719429525 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 -2765.7137 -2765.6420 -675.5317 -675.4398 -675.3647 -675.3397 -525.0549 -523.1360 -283.5128 -282.9418 -282.8499 -282.8336 -282.8173 -282.7990 -282.0686 -281.0641 -280.8971 -280.8066 -280.6197 -280.5718 -280.5542 -279.8190 -279.6324 -260.9823 -260.9096 -199.8249 -199.7549 -199.5774 -199.5704 -199.5020 -199.4978 -37.6240 -37.5207 -37.2206 -37.1135 -33.9648 -31.3148 -28.5404 -27.9773 -27.8601 -26.0622 -25.4952 -24.3503 -24.3196 -23.8539 -23.1318 -22.3660 -21.5210 -20.9630 -20.7467 -19.3947 -19.0731 -19.0415 -18.7136 -18.4056 -18.0593 -17.7029 -17.2486 -17.0582 -16.7926 -16.6189 -16.5893 -16.4220 -16.0259 -15.9707 -15.9141 -15.8461 -15.7275 -15.2309 -15.0387 -14.9973 -14.5857 -14.3948 -14.2724 -14.2004 -14.0778 -13.6489 -13.4967 -13.3903 -13.3509 -13.1391 -12.8535 -12.7818 -12.2295 -12.0173 -11.7998 -11.7244 -11.4689 -11.2479 -10.8067 -10.5251 -9.9175 -9.3361 -8.9764 0.7463 1.3154 1.6766 2.2068 2.5095 2.5373 2.8312 3.3323 3.8306 3.9704 4.1397 4.2287 4.3950 4.4723 4.5110 4.6596 4.9176 5.0553 5.4033 5.4856 5.6386 5.7596 5.9659 6.1632 6.1879 6.3976 6.4935 6.7551 6.8766 6.9689 7.2047 7.3353 7.6145 7.6534 7.7894 7.8575 7.9241 8.0976 8.3129 8.4644 8.5335 8.9288 9.0945 9.1362 9.2172 9.4877 9.5683 9.8447 9.8874 10.0350 10.1336 10.3185 10.3859 10.5531 10.7211 10.7419 10.8749 10.8861 11.0147 11.1534 11.3300 11.3852 11.4250 11.5624 11.8729 11.9253 11.9822 12.1269 12.2265 12.4494 12.5056 12.5927 12.6345 12.7735 12.7790 12.9943 13.0536 13.1992 13.2963 13.4813 13.5895 13.6649 13.6706 13.9650 13.9797 14.1281 14.2880 14.3477 14.4605 14.5839 14.7729 14.8285 14.9092 15.0477 15.1372 15.2274 15.3489 15.4476 15.7261 15.8747 16.1130 16.1745 16.3006 16.3332 16.5270 16.5555 16.7827 16.8468 17.2781 17.4281 17.5659 17.6635 17.7815 18.1087 18.2022 18.3247 18.5926 18.9237 19.0264 19.4781 19.4945 19.6343 19.7223 19.9739 20.1482 20.2714 20.4756 20.7006 20.8026 20.9923 21.1494 21.2958 21.3575 21.5175 21.6639 21.9757 22.0774 22.1854 22.5371 22.7630 22.8145 23.1663 23.2483 23.5016 23.7660 23.9249 24.2354 24.4670 24.5974 24.7292 24.8665 25.0191 25.1456 25.3002 25.4676 25.6661 25.7746 25.9271 26.3641 26.7321 26.9312 27.0285 27.1613 27.2055 27.5262 27.7115 27.8797 27.9411 28.1280 28.3413 28.3900 28.6236 28.6623 28.7737 29.0799 29.1926 29.5093 29.7151 29.9526 30.1041 30.1670 30.3099 30.4757 30.5750 30.7106 30.8932 31.0982 31.3448 31.5243 31.6932 31.9245 32.0981 32.4046 32.4774 32.5810 32.8032 32.9402 33.1776 33.3402 33.5847 33.7999 33.9063 34.2735 34.3603 34.5690 34.7938 34.8466 35.1846 35.2605 35.6901 35.7869 35.9795 36.0684 36.2911 36.4308 36.6262 36.6510 36.9553 37.1172 37.4358 37.7786 37.8702 38.0297 38.1997 38.5430 38.8235 39.1541 39.2351 39.3885 39.6642 39.7144 40.2114 40.3867 40.5941 40.6581 41.0012 41.1129 41.2910 41.5778 41.7421 41.9714 42.2612 42.3470 42.5502 42.7463 42.8587 43.0430 43.2223 43.3357 43.6372 43.7969 43.9383 44.0574 44.2441 44.3815 44.5343 44.6811 45.0157 45.2246 45.2859 45.6911 45.8180 46.3269 46.4063 46.8076 47.1007 47.2212 47.4350 47.9932 48.0927 48.3206 48.4734 48.5766 49.0735 49.3169 49.6497 50.0428 50.2280 50.5226 50.6764 50.7209 50.8438 50.9195 51.0878 51.4123 51.5402 51.6768 51.9194 52.0880 52.2181 52.3732 52.4651 52.7074 53.1013 53.2876 53.4121 53.4762 54.0899 54.1478 54.7584 55.5137 55.7545 56.1037 56.3109 56.4002 56.6242 56.9635 57.0826 57.2590 57.7393 57.8826 58.0500 58.2396 58.3779 58.6030 58.7210 58.8084 59.0851 59.2103 59.3171 59.4501 59.8584 60.0378 60.2380 60.3861 60.7417 61.0861 61.1469 61.4394 61.7217 61.8280 62.0243 62.0764 62.1650 62.4048 62.4569 62.7384 63.0226 63.0822 63.1642 63.3255 63.7083 63.9703 64.2165 64.3660 64.4771 64.7864 65.0437 65.4598 65.9047 66.1619 66.5136 66.7864 66.8618 67.2818 67.7379 68.0046 68.3754 68.6159 68.8366 68.8701 69.6721 70.1071 70.2837 70.3667 70.4813 70.8202 71.1494 71.3506 71.9392 72.0044 72.4693 72.7136 72.9332 73.0375 73.1012 73.3405 73.6820 74.0735 74.1834 74.4656 74.6616 74.8744 75.5343 75.6491 76.1030 76.4458 76.5779 76.6570 77.1358 77.2725 77.4821 77.7561 77.8605 78.1626 78.5287 78.5591 78.7734 79.0641 79.1206 79.4039 79.6219 79.7691 79.9839 80.0426 80.2413 80.2855 80.5642 80.7684 80.7831 81.0152 81.0804 81.1850 81.3800 81.4850 81.7198 81.8784 81.9069 82.0789 82.1807 82.2670 82.5912 82.8274 82.9803 83.1696 83.2718 83.5655 83.9811 84.3152 84.4248 84.4912 84.6034 84.8213 84.9677 85.0754 85.2155 85.4115 85.8516 85.8916 86.1302 86.3574 86.4264 86.5888 86.7543 87.1220 87.2891 87.7429 87.9025 88.1435 88.3573 88.5352 88.5906 88.6993 88.8813 88.9893 89.1136 89.5686 89.7228 89.8369 89.8950 90.2026 90.2919 90.5354 90.5824 90.8689 91.0443 91.2453 91.4820 91.6276 91.8001 92.0123 92.3594 92.5037 92.7670 92.9009 93.0078 93.1743 93.5811 93.6655 93.7648 94.0058 94.1353 94.1700 94.2094 94.4672 94.6918 94.8529 94.8875 95.2010 95.4037 95.6433 95.8635 96.0427 96.2997 96.4480 96.5537 96.8995 97.1007 97.2713 97.4977 97.7042 97.8680 98.0682 98.2614 98.3162 98.5185 98.6040 98.8665 99.4687 99.6326 99.9907 100.1387 100.2759 100.4367 100.7891 101.0154 101.1420 101.4267 101.5428 102.0247 102.0895 102.2963 102.4538 102.6707 102.8768 103.4075 103.5174 103.5318 103.8142 103.8915 104.2157 104.7319 104.8459 105.1140 105.3180 105.5280 105.6663 106.4021 106.6533 107.0144 107.3882 107.6201 107.8556 108.1222 108.6760 108.6898 109.1455 109.2867 109.4992 109.5807 109.8386 109.9082 110.1561 110.6657 110.7941 110.8718 111.1664 111.2124 111.3508 111.4681 111.7711 112.1811 112.2526 112.4808 112.6563 112.9394 112.9940 113.2741 113.5456 113.8408 114.2981 114.4361 114.6568 114.8911 115.1554 115.4017 115.5075 115.7843 115.8920 116.0094 116.3907 116.5461 116.6356 116.7367 116.9577 117.1269 117.1960 117.4833 117.6745 118.0135 118.1084 118.6001 118.6473 118.9256 119.0515 119.1970 119.4035 120.1423 120.4672 120.6682 121.0561 121.2531 121.3047 121.3896 121.8838 122.1525 122.5373 122.7959 123.4020 123.5676 123.9349 124.1392 124.9265 125.1928 125.3154 125.6074 125.6662 126.2570 126.4267 127.1021 127.7322 127.7675 128.5671 129.0057 129.2783 129.6188 130.0155 130.3796 130.6021 130.9899 131.2024 131.5975 131.9570 132.7855 132.9931 133.1609 133.4149 133.9737 134.1697 134.5297 135.0114 135.3746 136.1982 136.5358 137.0004 137.1422 137.6370 137.9664 138.1898 138.4099 138.8665 139.1254 139.7613 140.3094 140.8007 141.2682 141.5516 141.8248 142.4933 143.0180 143.0448 143.6355 143.9190 144.2325 144.7480 144.9387 145.4420 146.0903 146.4217 147.0651 147.2032 147.7938 148.2957 148.6233 149.4733 149.6070 149.8602 150.5627 150.8069 151.0473 151.3619 151.7925 152.1578 152.1790 152.9461 153.1666 153.7300 153.8414 154.0970 154.4702 155.0374 155.5918 156.1628 156.7788 157.3797 158.0465 158.4941 159.2217 159.4333 159.8117 160.9292 161.8387 163.1704 163.4079 164.0038 166.3340 168.4905 172.0649 173.1912 176.3103 177.5092 179.6498 182.0791 186.7768 186.8863 188.0551 188.8448 188.9579 189.0541 189.1461 189.3409 189.3649 189.5053 189.7197 191.2096 191.3897 192.6153 193.0770 193.1884 193.4191 193.7305 194.0675 196.0595 196.6533 197.5137 197.9875 198.1481 198.6165 200.8403 201.4082 202.1544 203.0674 205.5247 205.6237 206.6036 206.9119 206.9743 208.6032 213.3541 219.4450 221.3236 221.6479 222.4055 222.9014 222.9159 223.5065 225.7721 225.9558 227.8876 228.7326 228.8316 229.3215 229.8765 230.8506 233.2389 234.5651 235.6210 239.2455 239.6263 239.6963 241.8955 242.7769 243.5627 244.4287 246.7627 247.2521 247.9567 248.4247 250.3849 254.6434 294.4822 294.7409 295.6950 297.1275 308.5378 313.3885 608.9383 609.7434 624.9292 627.3174 628.1629 629.1662 630.7786 632.9464 635.2458 638.9390 640.4426 642.8037 646.8639 650.2054 650.2826 702.4509 707.9611 1198.8131 1209.1330 1558.4228 1561.5025 1565.6972 1567.4822 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 -0.043814 -0.044947 -0.179123 -0.188286 -0.184446 -0.182099 -0.268406 -0.353307 0.080415 -0.107810 0.068864 -0.257519 -0.246784 -0.219105 0.353898 0.052802 0.033333 -0.168842 0.299141 0.196827 0.181869 0.177688 -0.176257 0.082562 0.081527 0.091404 0.091380 0.092085 0.097515 0.073337 0.095615 0.096808 0.121486 0.120850 0.131336 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 17.0438 17.0449 9.1791 9.1883 9.1844 9.1821 8.2684 8.3533 5.9196 6.1078 5.9311 6.2575 6.2468 6.2191 5.6461 5.9472 5.9667 6.1688 5.7009 5.8032 5.8181 5.8223 6.1763 0.9174 0.9185 0.9086 0.9086 0.9079 0.9025 0.9267 0.9044 0.9032 0.8785 0.8792 0.8687 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 -0.0438 -0.0449 -0.1791 -0.1883 -0.1844 -0.1821 -0.2684 -0.3533 0.0804 -0.1078 0.0689 -0.2575 -0.2468 -0.2191 0.3539 0.0528 0.0333 -0.1688 0.2991 0.1968 0.1819 0.1777 -0.1763 0.0826 0.0815 0.0914 0.0914 0.0921 0.0975 0.0733 0.0956 0.0968 0.1215 0.1208 0.1313 1.2837 1.2606 1.1280 1.1123 1.1108 1.1136 2.1060 2.1558 3.7183 3.8424 3.7792 3.9172 3.9180 3.9240 4.2804 4.2451 3.8832 3.6083 3.8521 3.8854 4.0060 3.9981 3.8771 1.0328 1.0489 1.0205 1.0039 1.0020 1.0027 1.0107 1.0033 1.0313 0.9952 1.0155 1.0078 1.2837 1.2606 1.1280 1.1123 1.1108 1.1136 2.1060 2.1558 3.7183 3.8424 3.7792 3.9172 3.9180 3.9240 4.2804 4.2451 3.8832 3.6083 3.8521 3.8854 4.0060 3.9981 3.8771 1.0328 1.0489 1.0205 1.0039 1.0020 1.0027 1.0107 1.0033 1.0313 0.9952 1.0155 1.0078 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.1921 1.1561 1.0563 1.0506 1.0540 1.0489 1.1456 0.9136 1.9838 0.8790 0.8884 0.9490 0.9571 0.8942 1.0446 1.0091 1.0132 0.9914 0.9868 0.9897 0.9970 0.9958 0.9879 0.9871 1.8731 0.9544 0.9326 0.9798 1.0069 1.3031 1.2973 1.4300 1.4545 1.3931 1.3944 0.9677 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 -0.017878282 -2049.166969958958 -7.17085 7.36268 0.19183 -15.44234 14.87308 -0.56926 -4.70015 5.08837 0.38822 0.71524 1.81800