Orca 4.2.1 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 35 Cl Cl O O N N N 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 H H H 1 1 2 2 3 3 3 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 5 5 5 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36nClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:1.6021,-.4183,2.2055;4.0607,-3.5611,-1.3241;-1.2955,.3715,-1.1648;-1.0646,.0011,1.0408;-.7856,2.712,.4726;-1.607,3.3627,-.3571;-2.1524,3.7855,1.7783;-.3743,.363,-.1216;-2.4839,-.2826,-.7525;-2.4458,-.0742,.7544;.2039,1.7854,.0011;.749,-.6326,-.3856;-3.6759,.3311,-1.4556;-4.9866,-.3107,-1.0207;1.6631,-1.0316,.5883;.9093,-1.159,-1.6629;2.6808,-1.9302,.3068;1.9168,-2.0574,-1.9687;-1.131,2.9693,1.7435;2.798,-2.4412,-.9738;-2.4037,3.9971,.4681;-2.4215,-1.3559,-.9875;-2.9633,.8486,1.0467;-2.8756,-.9045,1.3158;.5643,2.1204,-.9708;1.044,1.7945,.6946;-3.5501,.2162,-2.5346;-3.686,1.4053,-1.2552;-5.8257,.1139,-1.5701;-4.989,-1.3869,-1.2024;-5.1873,-.1543,.0407;.2231,-.8583,-2.4418;3.3726,-2.2264,1.0823;2.0134,-2.4522,-2.9701;-.6142,2.5442,2.5901;-3.1928,4.6418,.1132; 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 1198 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 883 ENuc 2019.7585479730 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 7.591e-06 Time for diagonalization 0.298 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.161 sec Total time needed 0.461 sec 17 17 8 8 7 7 7 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 1 1 1 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36nClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:1.6021,-.4183,2.2055;4.0607,-3.5611,-1.3241;-1.2955,.3715,-1.1648;-1.0646,.0011,1.0408;-.7856,2.712,.4726;-1.607,3.3627,-.3571;-2.1524,3.7855,1.7783;-.3743,.363,-.1216;-2.4839,-.2826,-.7525;-2.4458,-.0742,.7544;.2039,1.7854,.0011;.749,-.6326,-.3856;-3.6759,.3311,-1.4556;-4.9866,-.3107,-1.0207;1.6631,-1.0316,.5883;.9093,-1.159,-1.6629;2.6808,-1.9302,.3068;1.9168,-2.0574,-1.9687;-1.131,2.9693,1.7435;2.798,-2.4412,-.9738;-2.4037,3.9971,.4681;-2.4215,-1.3559,-.9875;-2.9633,.8486,1.0467;-2.8756,-.9045,1.3158;.5643,2.1204,-.9708;1.044,1.7945,.6946;-3.5501,.2162,-2.5346;-3.686,1.4053,-1.2552;-5.8257,.1139,-1.5701;-4.989,-1.3869,-1.2024;-5.1873,-.1543,.0407;.2231,-.8583,-2.4418;3.3726,-2.2264,1.0823;2.0134,-2.4522,-2.9701;-.6142,2.5442,2.5901;-3.1928,4.6418,.1132; 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 8 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36nClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:1.6021,-.4183,2.2055;4.0607,-3.5611,-1.3241;-1.2955,.3715,-1.1648;-1.0646,.0011,1.0408;-.7856,2.712,.4726;-1.607,3.3627,-.3571;-2.1524,3.7855,1.7783;-.3743,.363,-.1216;-2.4839,-.2826,-.7525;-2.4458,-.0742,.7544;.2039,1.7854,.0011;.749,-.6326,-.3856;-3.6759,.3311,-1.4556;-4.9866,-.3107,-1.0207;1.6631,-1.0316,.5883;.9093,-1.159,-1.6629;2.6808,-1.9302,.3068;1.9168,-2.0574,-1.9687;-1.131,2.9693,1.7435;2.798,-2.4412,-.9738;-2.4037,3.9971,.4681;-2.4215,-1.3559,-.9875;-2.9633,.8486,1.0467;-2.8756,-.9045,1.3158;.5643,2.1204,-.9708;1.044,1.7945,.6946;-3.5501,.2162,-2.5346;-3.686,1.4053,-1.2552;-5.8257,.1139,-1.5701;-4.989,-1.3869,-1.2024;-5.1873,-.1543,.0407;.2231,-.8583,-2.4418;3.3726,-2.2264,1.0823;2.0134,-2.4522,-2.9701;-.6142,2.5442,2.5901;-3.1928,4.6418,.1132; -1777.70224620 2019.75854797 -3797.46079417 -6452.77870656 2655.31791239 -3550.50467213 1772.80242594 2.00276388 84.999816312497 84.999816312497 169.999632624994 -124.636516942665 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5804 -2765.5714 -524.1281 -524.1115 -394.9126 -393.0667 -392.1504 -283.3456 -282.0822 -281.9613 -281.4743 -281.3972 -281.2904 -281.2174 -280.7845 -280.7145 -280.5725 -280.4802 -280.4366 -279.7917 -279.6344 -260.8831 -260.8710 -199.7226 -199.7084 -199.4887 -199.4747 -199.4729 -199.4657 -33.8863 -32.9494 -31.0203 -28.4587 -28.0576 -27.4269 -26.4572 -26.1510 -25.5897 -24.4231 -23.9092 -23.3288 -22.7865 -21.3523 -20.7278 -20.2463 -20.1564 -19.5614 -19.3340 -19.1021 -18.1370 -17.7213 -17.2463 -16.8628 -16.4459 -16.2064 -15.8174 -15.6599 -15.3425 -15.1606 -14.9438 -14.7170 -14.6757 -14.5412 -14.3115 -14.0846 -13.9134 -13.5102 -13.1632 -13.0970 -12.9334 -12.8734 -12.5692 -12.1954 -11.8605 -11.7027 -11.6305 -11.5029 -11.2288 -10.7669 -10.5810 -10.2816 -10.1194 -9.7727 -9.6964 -9.3043 0.8453 0.9352 2.1752 2.3933 2.9656 3.3454 3.4746 3.6287 3.7142 3.9277 4.2302 4.3287 4.3831 4.4299 4.6095 4.8540 4.8625 4.9436 5.0973 5.2421 5.4665 5.5525 5.6462 5.7386 5.8208 6.0437 6.2771 6.5570 6.6892 6.8919 7.0329 7.1228 7.2404 7.3814 7.6757 7.8134 7.9233 8.0897 8.1758 8.3087 8.3947 8.4522 8.5574 8.8012 8.8475 9.0784 9.2061 9.2958 9.3441 9.5279 9.8610 9.9650 10.2020 10.3305 10.4301 10.5539 10.7966 10.8480 11.0030 11.1152 11.1506 11.3744 11.5097 11.6510 11.7092 11.7541 11.9616 12.0509 12.1493 12.2139 12.2641 12.3218 12.5447 12.6322 12.8115 12.9083 13.0568 13.1153 13.1500 13.2628 13.5157 13.5468 13.6383 13.7964 13.8970 14.0635 14.0694 14.2597 14.3112 14.4247 14.5199 14.6407 14.7550 14.8068 14.8276 14.9729 15.2164 15.2975 15.4346 15.7525 15.8839 16.1267 16.3289 16.4818 16.5771 16.6516 16.8774 16.9827 17.0206 17.2941 17.4718 17.6039 17.7626 17.8820 17.9709 18.2485 18.3544 18.5616 18.7436 18.9221 19.0030 19.1358 19.3411 19.4552 19.6074 19.6412 20.0171 20.4063 20.5634 20.6089 20.7408 20.9656 21.2595 21.3351 21.4579 21.7227 21.7990 22.0360 22.1877 22.2640 22.4881 22.8280 22.9914 23.2003 23.4260 23.4655 23.6711 23.7134 23.8772 24.1341 24.3424 24.5398 24.6244 24.8217 24.9691 25.0953 25.4750 25.6374 25.7342 25.8947 26.0796 26.4217 26.6950 27.0383 27.1675 27.3110 27.7453 27.8380 27.9512 28.2217 28.3034 28.5946 28.6471 28.7529 29.0166 29.0531 29.1342 29.2688 29.5718 29.7639 29.9089 30.1742 30.2710 30.3182 30.7182 30.9211 30.9740 31.1718 31.5384 31.5856 31.8191 31.8903 32.1899 32.3897 32.5702 32.7263 33.2109 33.2467 33.4837 33.9032 34.0457 34.2293 34.4368 34.5478 34.6639 34.8444 34.9577 35.2793 35.5965 35.8395 36.0563 36.1480 36.3930 36.5498 36.7099 37.0374 37.2211 37.2959 37.5623 37.6067 37.7964 38.0212 38.0716 38.2251 38.3786 38.6720 39.0058 39.2118 39.2668 39.4246 39.7084 39.8670 40.1865 40.2555 40.3325 40.4677 40.6878 40.7731 41.2154 41.3480 41.4097 41.7295 41.8252 41.9877 42.1117 42.2471 42.4172 42.5978 42.9149 42.9449 43.0441 43.2279 43.4114 43.6778 43.7532 43.8598 43.9699 44.0236 44.4848 44.7193 45.0557 45.1934 45.4422 45.6593 45.8018 45.9640 46.1248 46.2221 46.5076 46.5573 46.9100 47.0617 47.0964 47.3539 47.6339 47.6796 48.1062 48.1805 48.5893 48.8108 49.0113 49.2224 49.4429 49.8846 50.0642 50.4387 50.5462 50.7792 51.2081 51.2257 51.4314 51.5771 51.7292 51.8524 52.3183 52.4742 52.5085 52.5837 52.8713 53.0489 53.4040 53.9235 54.1477 54.3841 54.4274 54.8990 55.1834 55.4143 55.7813 55.9267 56.0169 56.4185 56.6287 57.2333 57.4510 57.7436 57.8788 58.0134 58.1888 58.3457 58.5237 58.6873 59.2558 59.2916 59.4046 59.4934 59.6604 59.7518 60.3911 60.5078 60.7522 61.1270 61.2579 61.5873 61.7575 61.8444 62.2312 62.4554 62.7323 62.9434 63.2688 63.4904 63.5881 64.2173 64.2259 64.3237 64.5066 64.7961 64.9259 64.9701 65.2874 65.5813 65.6714 65.8101 66.0820 66.5303 66.6221 67.1160 67.4334 67.6048 67.8281 67.8941 68.0448 68.2346 69.0535 69.1044 69.3034 69.6854 69.9836 70.3254 70.4890 71.1270 71.3865 71.7679 72.3492 72.8773 73.2718 73.3146 73.4813 73.7704 74.0035 74.2643 74.5328 74.6261 75.1610 75.4985 75.6339 75.8680 76.3360 76.7633 76.9255 77.1617 77.7094 77.7890 77.8684 78.1138 78.3928 78.6482 78.6842 78.9158 79.1183 79.3239 79.5224 79.6495 79.6830 80.0475 80.2825 80.4763 80.7313 80.9806 81.2160 81.2385 81.3020 81.6874 81.7830 81.9320 82.1127 82.3659 82.4415 82.4679 82.7073 82.8303 83.0003 83.2113 83.5104 83.7173 83.7502 83.9570 84.1182 84.3918 84.8051 84.9203 85.1107 85.2534 85.4575 85.6576 85.9225 85.9869 86.1255 86.2213 86.6349 86.8278 86.9168 87.0689 87.2164 87.5399 87.7071 87.8471 88.0812 88.3734 88.4479 88.5005 88.7147 88.8186 88.9966 89.0930 89.3134 89.5633 89.6562 89.7462 89.7570 90.1622 90.2413 90.3638 90.5397 90.7480 90.9451 91.2240 91.5064 91.5429 91.8480 92.1033 92.3753 92.5492 92.7379 92.8975 93.1195 93.3974 93.4875 93.7112 93.9449 94.0773 94.3920 94.5439 94.6422 94.7686 95.2342 95.4781 95.5818 95.8561 96.1090 96.2009 96.2932 96.5803 96.8273 97.1498 97.4746 97.8248 97.9837 98.2264 98.4162 98.5670 98.6533 99.0167 99.1984 99.2871 99.4977 99.7522 99.7783 100.2589 100.3814 100.5862 100.7345 101.0221 101.0867 101.1875 101.4599 101.8298 101.9347 102.3400 102.4967 102.6747 102.9986 103.0316 103.2972 103.4433 103.7834 103.8943 103.9597 104.1245 104.4383 104.7239 104.8372 105.0321 105.1901 105.4052 105.7467 105.9122 106.1980 106.5083 106.7728 106.9931 107.0861 107.2876 107.3954 107.6462 107.9459 107.9829 108.1471 108.4271 108.5647 108.7234 109.0599 109.2869 109.5329 109.6607 109.7412 110.0410 110.2276 110.5712 110.9262 111.0363 111.1184 111.3114 111.4961 111.7871 111.9507 112.2520 112.4379 112.6666 112.9418 113.0381 113.5679 113.6655 113.7372 114.0745 114.3331 114.5448 114.6277 114.9910 115.0303 115.2761 115.5270 115.6628 115.9270 116.0986 116.2527 116.6660 116.9113 116.9993 117.1818 117.3720 117.7516 117.8565 117.9235 118.1580 118.6374 118.7420 119.1491 119.3759 119.6568 119.9542 120.1691 120.3512 120.7779 120.8445 121.1034 121.1634 121.7168 121.9103 122.1465 122.5711 122.7298 123.2086 123.4901 123.7923 124.2044 124.4030 124.9307 125.0674 125.4430 125.8767 126.4257 126.6692 126.9961 127.3606 127.4997 128.1466 128.3203 129.1265 129.2686 129.5329 130.0592 130.3922 130.5079 130.6925 131.0115 131.3252 131.5176 131.9000 132.0313 132.4880 132.9583 133.1378 133.1953 133.2890 133.5807 133.9066 134.2064 134.5389 134.7481 134.9964 135.1970 135.2101 135.5924 135.9099 136.2230 136.4601 136.7699 136.9632 137.1114 137.4076 137.7741 138.0655 138.4632 138.6172 139.0898 139.2635 139.5166 140.0010 140.2011 140.7500 141.4654 141.6153 141.9583 142.3320 142.6447 142.8054 143.2030 143.5529 144.0278 144.2060 144.6372 144.7465 144.9775 145.1790 146.1509 146.3530 146.6970 146.9319 147.1716 147.6262 147.8798 148.2158 148.3294 148.7776 148.8717 149.3005 149.7194 149.8644 150.2408 151.0164 151.2454 151.3260 151.4410 152.0272 152.5646 152.8672 153.4965 153.7522 153.9603 154.0510 154.3290 154.5882 155.0775 155.3683 155.6674 155.8031 156.2844 156.5539 156.9113 157.3562 157.6856 157.9547 158.3849 158.7509 159.1288 159.3074 159.3476 160.0295 160.1602 160.3800 161.5201 163.5336 164.7201 165.4216 166.1828 166.5109 167.1710 168.8005 169.9587 170.2535 171.4751 172.3210 174.7462 175.4544 175.6454 175.9034 178.6869 183.2249 188.0357 189.6309 190.1805 193.7232 195.7224 196.4295 198.6012 202.0425 202.5632 205.6422 209.0619 221.3263 222.7279 222.9203 223.2038 224.3611 224.5095 227.1534 228.0200 229.0926 230.3532 294.6032 295.3571 297.2007 299.6165 312.3305 313.1785 611.3931 622.2015 628.7628 631.0392 633.4115 633.9750 635.2165 640.0328 640.4112 641.8790 643.4039 645.8593 649.3518 651.5578 713.3184 716.8160 878.9695 883.4877 901.6716 1215.5111 1217.9594 -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 35 Cl Cl O O N N N 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 H H H -0.061939 -0.064941 -0.358298 -0.350441 0.128329 -0.320168 -0.329462 0.574145 0.153255 -0.027709 -0.163770 -0.072048 -0.131713 -0.259297 -0.067938 -0.112831 -0.142900 -0.161556 0.039032 0.101997 0.053313 0.075323 0.085011 0.101522 0.121919 0.139284 0.069364 0.073712 0.093854 0.079926 0.079132 0.141109 0.114645 0.125630 0.141786 0.132721 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 Cl Cl O O N N N 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 H H H 17.0619 17.0649 8.3583 8.3504 6.8717 7.3202 7.3295 5.4259 5.8467 6.0277 6.1638 6.0720 6.1317 6.2593 6.0679 6.1128 6.1429 6.1616 5.9610 5.8980 5.9467 0.9247 0.9150 0.8985 0.8781 0.8607 0.9306 0.9263 0.9061 0.9201 0.9209 0.8589 0.8854 0.8744 0.8582 0.8673 17.0000 17.0000 8.0000 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 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 1.0000 1.0000 1.0000 -0.0619 -0.0649 -0.3583 -0.3504 0.1283 -0.3202 -0.3295 0.5741 0.1533 -0.0277 -0.1638 -0.0720 -0.1317 -0.2593 -0.0679 -0.1128 -0.1429 -0.1616 0.0390 0.1020 0.0533 0.0753 0.0850 0.1015 0.1219 0.1393 0.0694 0.0737 0.0939 0.0799 0.0791 0.1411 0.1146 0.1256 0.1418 0.1327 1.2593 1.2404 2.0385 2.0218 3.3344 2.8572 3.0541 3.8251 3.8466 3.9923 3.8490 3.6340 3.9481 3.9368 4.0706 3.9186 4.0695 4.0520 4.0659 3.9330 4.0237 1.0017 0.9881 0.9968 1.0292 1.0134 1.0120 1.0214 1.0064 1.0028 1.0030 1.0265 1.0261 1.0144 1.0119 1.0022 1.2593 1.2404 2.0385 2.0218 3.3344 2.8572 3.0541 3.8251 3.8466 3.9923 3.8490 3.6340 3.9481 3.9368 4.0706 3.9186 4.0695 4.0520 4.0659 3.9330 4.0237 1.0017 0.9881 0.9968 1.0292 1.0134 1.0120 1.0214 1.0064 1.0028 1.0030 1.0265 1.0261 1.0144 1.0119 1.0022 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0978 1.0225 1.0198 0.9162 0.9528 0.9695 1.0490 0.8770 1.2983 0.1078 1.6005 1.6170 1.3615 0.8539 0.8894 0.9256 0.9454 0.9895 1.0208 0.9700 0.9865 1.0203 1.3366 1.3224 0.9391 0.9980 0.9972 0.9946 0.9899 0.9874 1.4524 1.4602 0.9480 1.3893 0.9584 1.4085 0.9714 0.9687 0.9791 0 14 1 19 2 7 2 8 3 7 3 9 4 5 4 10 4 18 5 18 5 20 6 18 6 20 7 10 7 11 8 9 8 12 8 21 9 22 9 23 10 24 10 25 11 14 11 15 12 13 12 26 12 27 13 28 13 29 13 30 14 16 15 17 15 31 16 19 16 32 17 19 17 33 18 34 20 35 -0.020487533 -1777.722733730534 -33.73311 33.54458 -0.18853 9.41998 -10.27278 -0.85281 -7.60952 7.05639 -0.55314 1.03382 2.62776