Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 Cl Cl F F F F O N N N C C C C C C C C C C C C C H H H H H H H H H H H 1 1 2 2 2 2 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 Number of auxiliary basis functions 1252 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 889 ENuc 2356.5455893806 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 6.679e-06 Time for diagonalization 0.619 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.266 sec Total time needed 0.889 sec 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -2061.41558625 2356.54558938 -4417.96117563 -7524.62264648 3106.66147085 -4117.27525255 2055.85966630 2.00270248 94.000234160810 94.000234160810 188.000468321619 -143.918748517159 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.6799 -2765.5796 -675.6605 -675.5983 -675.5912 -675.5371 -525.3323 -395.0634 -393.1771 -392.2339 -286.3991 -285.0556 -282.1888 -282.0777 -281.9796 -281.5728 -281.5460 -280.9090 -280.8796 -280.8658 -280.6008 -280.5707 -280.4934 -260.9804 -260.8791 -199.8177 -199.7167 -199.5836 -199.5755 -199.4824 -199.4739 -38.9357 -38.2246 -36.8489 -36.6906 -33.5314 -33.1560 -28.5880 -28.2388 -27.4903 -26.7365 -26.1683 -25.8347 -24.7838 -23.9922 -23.4330 -23.0709 -21.6629 -20.9443 -20.4875 -20.2701 -19.7764 -19.7091 -19.5901 -19.3052 -18.9172 -18.4861 -18.4171 -18.0536 -17.2447 -16.9795 -16.5930 -16.4053 -16.1892 -15.9888 -15.7587 -15.6030 -15.3282 -15.2547 -15.1128 -14.9619 -14.9162 -14.7207 -14.6500 -14.4959 -14.3810 -14.2491 -14.0150 -13.6914 -13.5925 -13.0178 -12.8786 -12.6439 -12.5594 -12.0832 -11.7690 -11.7198 -11.5944 -11.3935 -10.6102 -10.3843 -9.9419 -9.7632 -9.3440 0.8163 0.9017 2.0612 2.2874 3.0183 3.0768 3.3948 3.5638 3.6111 3.7814 3.9846 4.1941 4.3301 4.4991 4.5748 4.7640 4.9165 4.9379 5.0966 5.2549 5.4993 5.5920 5.8345 6.0523 6.1314 6.5294 6.6419 6.7899 6.8305 7.0253 7.1616 7.3183 7.4946 7.6726 7.8803 8.0090 8.2539 8.4126 8.4409 8.5892 8.6734 8.8425 9.0063 9.0828 9.2244 9.3549 9.5592 9.6749 9.8000 9.9396 9.9797 10.0348 10.4064 10.4685 10.6354 10.6737 10.7231 10.8697 11.0340 11.0688 11.1981 11.4518 11.6259 11.7776 11.8379 11.9353 12.0680 12.1350 12.2390 12.3172 12.4782 12.5888 12.8452 12.8936 13.0057 13.2848 13.3289 13.4414 13.5565 13.6044 13.7989 13.8828 13.9935 14.0344 14.3182 14.4660 14.4942 14.5440 14.6637 14.8307 14.9203 15.0672 15.3720 15.5152 15.7623 15.9284 16.0005 16.0910 16.2797 16.3944 16.5822 16.7436 16.8370 16.9945 17.2048 17.3609 17.4634 17.6718 17.8038 17.9303 18.1157 18.5409 18.6221 18.6768 18.8696 19.0077 19.1523 19.3208 19.3958 19.6657 19.9145 20.2119 20.4882 20.7248 20.8966 20.9725 21.1558 21.2850 21.5375 21.7080 21.7907 21.9369 22.0143 22.3540 22.5609 22.5925 22.7705 23.0013 23.1648 23.1847 23.3379 23.4821 23.5709 23.7325 23.8014 24.0874 24.1485 24.3841 24.6289 24.6960 24.9466 25.1022 25.1707 25.4467 25.5526 25.9291 26.1835 26.3626 26.5846 26.8812 26.9996 27.0819 27.2690 27.4667 27.9255 27.9944 28.3180 28.4581 28.6278 28.8049 28.9024 29.0875 29.2117 29.2401 29.5849 29.8362 29.9475 30.0692 30.4261 30.5435 30.5657 30.7324 31.0098 31.1552 31.3440 31.7935 31.9009 32.0903 32.2044 32.4515 32.5397 32.6042 33.1145 33.2163 33.4890 33.6067 33.8269 34.0155 34.4564 35.0797 35.2516 35.4957 35.7994 35.9366 36.0151 36.3441 36.5286 36.6998 36.7865 36.9292 37.2381 37.3056 37.4690 37.8533 37.9478 38.1349 38.2574 38.6156 38.6710 39.0147 39.0726 39.1765 39.4530 39.8705 40.0174 40.1273 40.1767 40.3974 40.6079 40.7018 41.3612 41.4983 41.8147 42.0880 42.2132 42.3381 42.4674 42.6452 42.7511 43.2373 43.3101 43.6546 43.7889 43.8558 43.9546 44.1048 44.4003 44.6878 45.0601 45.2658 45.3209 45.6126 45.8892 46.0252 46.1435 46.5118 46.6344 46.8463 47.4128 47.7297 47.7655 48.0881 48.2977 48.4014 48.7292 48.7496 49.2740 49.3425 49.8644 49.9017 50.1516 50.3208 50.7363 50.8342 50.9725 51.1439 51.5581 51.7189 51.8649 52.0329 52.2327 52.2827 52.5793 52.7254 52.8187 52.9963 53.3376 53.4531 53.5936 53.9437 54.4293 54.5502 54.6600 54.7664 55.2869 55.6098 55.7535 55.9675 56.3993 56.5817 56.9051 56.9467 57.2293 57.4104 57.5146 57.9767 58.0621 58.4214 58.4741 58.6528 59.0889 59.2373 59.2752 59.5915 59.6668 59.6744 59.9430 60.1465 60.5192 60.7892 60.9678 61.3492 61.5438 61.8163 61.9080 62.4418 62.5866 62.7381 62.9580 63.3986 63.4827 63.5567 63.8782 63.9848 64.5343 64.5471 64.7084 65.0729 65.1021 65.3300 65.5392 65.6016 65.9207 65.9677 66.1218 66.1873 66.4999 66.9678 67.0133 67.1301 67.2487 67.5975 67.8306 68.1990 68.3181 68.4386 68.7630 69.3237 69.8297 70.0885 70.1779 70.5851 70.7512 71.0476 71.4872 71.7106 72.0142 72.4894 72.7850 73.3743 73.7616 74.1897 74.3627 74.5705 74.7570 75.2253 75.5284 75.7734 76.2295 76.5095 76.8930 76.9806 77.2800 77.4644 77.9681 78.0280 78.5935 78.7524 78.9101 79.2167 79.4062 79.5252 79.8211 79.9002 80.3821 80.7197 80.8419 81.0554 81.1985 81.4397 81.5190 81.6836 81.8220 82.0553 82.1636 82.3475 82.5866 82.8430 82.9093 82.9893 83.2348 83.4509 83.5443 83.6912 83.9269 84.0606 84.3946 84.5535 84.6052 84.8202 85.0427 85.0893 85.4454 85.5345 85.6930 85.8334 86.1018 86.3082 86.4935 86.6859 86.8662 87.2404 87.2912 87.4045 87.5736 87.8410 88.0428 88.1253 88.4913 88.5654 88.7150 88.9075 89.0820 89.1777 89.4031 89.5508 89.7049 89.7797 89.9998 90.1584 90.4896 90.6104 90.7314 90.8790 91.1563 91.4956 91.6727 91.9742 92.3257 92.5302 92.7300 92.7991 93.0285 93.3289 93.4521 93.5378 93.6850 94.0379 94.2041 94.3479 94.5153 94.9261 95.2332 95.3502 95.5558 95.8060 95.9315 96.3641 96.4807 96.5391 96.7490 96.8298 97.0005 97.5646 97.6199 97.8708 98.0448 98.5536 98.7575 98.9975 99.0629 99.6209 99.7411 100.0192 100.1448 100.2825 100.6048 100.8002 101.0316 101.0910 101.3753 101.5336 101.7341 102.1433 102.2751 102.3787 102.6682 102.9149 103.2852 103.5550 103.6662 103.7968 104.0751 104.4263 104.6928 104.7973 105.1286 105.3116 105.5886 105.8015 105.9402 106.0460 106.2922 106.6270 106.8475 107.0352 107.1594 107.6352 107.8818 108.1092 108.2407 108.4225 108.6634 108.8752 109.0214 109.1030 109.1920 109.7330 109.8782 110.0753 110.4040 110.4773 110.6642 111.1433 111.2137 111.3428 111.7966 111.9909 112.1763 112.3496 112.4300 112.5795 112.7354 113.0980 113.4358 113.7848 114.1409 114.2750 114.3435 114.4477 114.9468 115.2695 115.3497 115.4383 115.8623 116.3379 116.5614 116.7153 116.9501 117.0149 117.3908 117.6267 117.9491 118.0386 118.5149 118.7791 118.8454 118.9867 119.4103 119.5949 119.6998 119.7584 120.2605 120.7462 121.3622 121.5149 121.6828 122.1077 122.3358 122.6459 123.4426 123.6445 124.1542 124.6170 125.6430 125.7261 126.6797 126.9241 127.1464 127.3969 128.1755 128.3567 129.0153 129.3120 129.5852 130.2979 130.7945 131.2571 131.3997 131.4805 131.5711 131.7380 132.1358 132.7525 133.0971 133.5223 133.6837 133.8131 133.8664 134.2626 134.3885 134.7039 135.1325 135.2722 135.5876 135.6498 135.8631 135.9235 136.4298 136.7492 137.2636 137.3842 137.6954 137.9001 138.3779 139.0276 139.8220 140.4098 141.2322 141.4673 141.5314 142.2695 142.4611 142.8093 143.1363 143.3080 143.5363 143.7094 143.9208 144.3827 144.4928 144.9379 145.5720 146.1998 146.5103 146.9300 147.2449 147.7906 148.1765 148.3577 148.4859 148.8082 149.4089 149.7440 149.9666 150.6707 151.0724 151.3712 152.0004 152.3011 152.5781 152.8765 153.4497 154.2362 154.4747 154.6989 155.0279 155.7605 156.2764 156.5587 157.0944 157.2574 158.7063 159.0420 159.3342 159.4472 160.0685 160.3949 161.2004 161.4737 162.1236 165.1192 165.9789 166.7789 167.3588 171.1511 172.6392 172.7799 174.2711 174.9884 175.8137 183.3399 184.0801 186.7267 188.4368 188.5066 188.5978 188.7132 188.7619 188.8197 188.9293 189.1002 189.2702 189.6921 190.2282 190.7524 191.7912 192.9885 193.6013 194.0908 194.3911 195.3158 195.5572 196.9809 198.4853 200.1791 200.9070 201.1929 202.2836 202.4851 203.2064 203.9969 205.3171 206.6005 207.8228 208.8801 221.3350 222.2130 222.7412 223.1901 223.8021 224.0183 227.1606 227.7557 228.2954 228.7410 228.9993 229.5334 230.2390 230.4039 231.0981 232.2481 234.0584 234.8371 238.4266 240.5972 242.7873 243.6514 244.9544 245.6127 245.7039 246.5810 247.1745 247.8806 248.3545 249.2252 294.6000 294.9374 297.1757 298.4759 312.1868 312.9526 611.3975 622.4594 624.8673 629.0419 631.6186 633.2994 635.2726 637.1021 638.8612 639.9550 644.1692 648.5745 651.4449 713.2864 715.0341 878.2797 883.1650 902.4210 1210.8084 1557.2032 1558.6466 1561.2861 1564.4296 -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 Cl Cl F F F F O N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.063821 -0.063745 -0.188494 -0.182621 -0.171302 -0.186245 -0.294688 0.120669 -0.313856 -0.331070 0.092011 -0.185608 -0.044749 0.061116 -0.015275 -0.203343 0.451597 -0.119510 -0.132523 0.057589 0.080369 0.280190 0.065598 0.097887 0.127566 0.111205 0.120892 0.116751 0.119252 0.114671 0.125463 0.136338 0.084549 0.133137 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 Cl Cl F F F F O N N N C C C C C C C C C C C C C H H H H H H H H H H H 17.0638 17.0637 9.1885 9.1826 9.1713 9.1862 8.2947 6.8793 7.3139 7.3311 5.9080 6.1856 6.0447 5.9389 6.0153 6.2033 5.5484 6.1195 6.1325 5.9424 5.9196 5.7198 5.9344 0.9021 0.8724 0.8888 0.8791 0.8832 0.8807 0.8853 0.8745 0.8637 0.9155 0.8669 17.0000 17.0000 9.0000 9.0000 9.0000 9.0000 8.0000 7.0000 7.0000 7.0000 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 -0.0638 -0.0637 -0.1885 -0.1826 -0.1713 -0.1862 -0.2947 0.1207 -0.3139 -0.3311 0.0920 -0.1856 -0.0447 0.0611 -0.0153 -0.2033 0.4516 -0.1195 -0.1325 0.0576 0.0804 0.2802 0.0656 0.0979 0.1276 0.1112 0.1209 0.1168 0.1193 0.1147 0.1255 0.1363 0.0845 0.1331 1.2616 1.2412 1.1081 1.1248 1.1260 1.0968 2.0734 3.3134 2.8578 3.0641 3.6827 3.9539 3.9175 3.4943 4.0249 3.9959 4.3154 4.0384 4.0737 4.0683 3.9446 4.1551 4.0528 1.0594 1.0105 1.0155 1.0027 1.0099 1.0215 1.0223 1.0116 1.0036 0.9921 1.0006 1.2616 1.2412 1.1081 1.1248 1.1260 1.0968 2.0734 3.3134 2.8578 3.0641 3.6827 3.9539 3.9175 3.4943 4.0249 3.9959 4.3154 4.0384 4.0737 4.0683 3.9446 4.1551 4.0528 1.0594 1.0105 1.0155 1.0027 1.0099 1.0215 1.0223 1.0116 1.0036 0.9921 1.0006 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0986 1.0205 1.0499 1.0982 1.1034 1.0703 0.8662 1.1646 1.0367 0.9091 1.3089 0.1074 1.6153 1.6156 1.3731 0.8609 0.9242 0.9044 1.0199 0.9918 1.0141 1.0097 0.9771 1.3019 1.2961 1.4228 1.4970 0.9806 0.9456 1.3947 0.9602 1.3978 0.9663 0.9650 0.9877 0.9743 0 14 1 20 2 16 3 16 4 21 5 21 6 12 6 16 7 8 7 11 7 19 8 19 8 22 9 19 9 22 10 11 10 12 10 13 10 23 11 24 11 25 12 26 12 27 13 14 13 15 14 17 15 18 15 28 16 21 17 20 17 29 18 20 18 30 19 31 21 32 22 33 -0.019547418 -2061.435133664507 -7.66254 8.46785 0.80530 -10.09889 10.85176 0.75287 0.95328 -1.33895 -0.38566 1.16793 2.96865