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:.7203,-1.1029,2.6568;4.2432,-1.5965,-1.3077;-2.1548,.0133,-.6327;-1.9245,-1.0144,1.3203;-.465,2.2377,.6036;-.7994,2.8476,-.5362;1.282,3.4181,.0773;-1.3279,-.0733,.4861;-2.808,-1.237,-.813;-2.4433,-2.0084,.4673;-1.3229,1.271,1.2263;.0851,-.4848,.0682;-4.2969,-1.013,-1.0003;-4.6279,-.136,-2.1984;1.0431,-.9586,.9613;.4732,-.333,-1.2596;2.3196,-1.3061,.5458;1.7424,-.6658,-1.6982;.7853,2.5811,.9492;2.6584,-1.1619,-.7878;.2743,3.547,-.8112;-2.3981,-1.7399,-1.698;-3.3061,-2.4665,.9528;-1.7006,-2.7894,.2704;-.9702,1.1159,2.2448;-2.3396,1.6604,1.2694;-4.7089,-.5769,-.0853;-4.7702,-1.9925,-1.1176;-4.2423,-.5673,-3.1239;-5.7059,-.0268,-2.3131;-4.201,.8601,-2.0924;-.2374,.0698,-1.9672;3.0407,-1.6784,1.2593;2.0154,-.5342,-2.7355;1.2763,2.2018,1.8326;.3327,4.1793,-1.6831; 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 2061.4886657022 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 6.477e-06 Time for diagonalization 0.297 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.192 sec Total time needed 0.492 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:.7203,-1.1029,2.6568;4.2432,-1.5965,-1.3077;-2.1548,.0133,-.6327;-1.9245,-1.0144,1.3203;-.465,2.2377,.6036;-.7994,2.8476,-.5362;1.282,3.4181,.0773;-1.3279,-.0733,.4861;-2.808,-1.237,-.813;-2.4433,-2.0084,.4673;-1.3229,1.271,1.2263;.0851,-.4848,.0682;-4.2969,-1.013,-1.0003;-4.6279,-.136,-2.1984;1.0431,-.9586,.9613;.4732,-.333,-1.2596;2.3196,-1.3061,.5458;1.7424,-.6658,-1.6982;.7853,2.5811,.9491;2.6584,-1.1619,-.7878;.2743,3.547,-.8112;-2.3981,-1.7399,-1.698;-3.3061,-2.4665,.9528;-1.7006,-2.7894,.2704;-.9702,1.1159,2.2448;-2.3396,1.6604,1.2694;-4.7089,-.5769,-.0853;-4.7702,-1.9925,-1.1176;-4.2423,-.5673,-3.1239;-5.7059,-.0268,-2.3131;-4.201,.8601,-2.0924;-.2374,.0698,-1.9672;3.0407,-1.6784,1.2593;2.0154,-.5342,-2.7355;1.2763,2.2018,1.8326;.3327,4.1793,-1.6831; 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:.7203,-1.1029,2.6568;4.2432,-1.5965,-1.3077;-2.1548,.0133,-.6327;-1.9245,-1.0144,1.3203;-.465,2.2377,.6036;-.7994,2.8476,-.5362;1.282,3.4181,.0773;-1.3279,-.0733,.4861;-2.808,-1.237,-.813;-2.4433,-2.0084,.4673;-1.3229,1.271,1.2263;.0851,-.4848,.0682;-4.2969,-1.013,-1.0003;-4.6279,-.136,-2.1984;1.0431,-.9586,.9613;.4732,-.333,-1.2596;2.3196,-1.3061,.5458;1.7424,-.6658,-1.6982;.7853,2.5811,.9492;2.6584,-1.1619,-.7878;.2743,3.547,-.8112;-2.3981,-1.7399,-1.698;-3.3061,-2.4665,.9528;-1.7006,-2.7894,.2704;-.9702,1.1159,2.2448;-2.3396,1.6604,1.2694;-4.7089,-.5769,-.0853;-4.7702,-1.9925,-1.1176;-4.2423,-.5673,-3.1239;-5.7059,-.0268,-2.3131;-4.201,.8601,-2.0924;-.2374,.0698,-1.9672;3.0407,-1.6784,1.2593;2.0154,-.5342,-2.7355;1.2763,2.2018,1.8326;.3327,4.1793,-1.6831; -1777.69979590 2061.48866570 -3839.18846160 -6536.42510327 2697.23664167 -3550.52074527 1772.82094936 2.00275202 84.999978625541 84.999978625541 169.999957251082 -124.637538896738 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 -2765.5789 -2765.5023 -524.1985 -523.9999 -394.9298 -393.0367 -392.1310 -283.2980 -282.0394 -281.9063 -281.4838 -281.4239 -281.3698 -281.2751 -280.7771 -280.6243 -280.5203 -280.3876 -280.3565 -279.8341 -279.3780 -260.8807 -260.8018 -199.7199 -199.6395 -199.4873 -199.4702 -199.4052 -199.3966 -33.9106 -33.0001 -31.0075 -28.4196 -28.0919 -27.3706 -26.4466 -26.0672 -25.5086 -24.2408 -23.8843 -23.4672 -22.7821 -21.0685 -20.7213 -20.2632 -20.1630 -19.6526 -19.3890 -19.0366 -18.0262 -17.6992 -17.0471 -16.7702 -16.5651 -16.2623 -15.8933 -15.7497 -15.2846 -15.0398 -14.9354 -14.8583 -14.4866 -14.4292 -14.2162 -14.0407 -13.8057 -13.4595 -13.3305 -13.0425 -12.9107 -12.6184 -12.4949 -12.0166 -11.8653 -11.7001 -11.5738 -11.5227 -11.3431 -10.6982 -10.3769 -10.2584 -10.2396 -9.7617 -9.6996 -9.3099 0.8762 0.9788 2.1876 2.4081 3.0212 3.3752 3.4512 3.5720 3.6527 3.7372 4.0131 4.2310 4.3687 4.5231 4.7060 4.8127 4.9460 5.0809 5.1911 5.2873 5.3715 5.5399 5.6177 5.7832 5.9376 6.0200 6.1769 6.4685 6.6083 6.9125 7.0588 7.1473 7.1914 7.4941 7.5359 7.6423 7.8099 8.1224 8.1305 8.4254 8.5140 8.6316 8.7439 8.8179 8.9256 9.1344 9.2466 9.3426 9.4689 9.5077 9.9277 10.1166 10.1559 10.3225 10.3674 10.4657 10.6966 10.8549 10.9955 11.0446 11.2382 11.3126 11.3972 11.5521 11.6674 11.8779 11.9241 12.0723 12.1703 12.2778 12.3534 12.5098 12.6129 12.7605 12.8122 12.8702 13.0565 13.1188 13.3096 13.6263 13.6384 13.7044 13.7943 13.9234 14.0075 14.1390 14.1994 14.2859 14.3093 14.4265 14.4660 14.6415 14.6448 14.9087 15.0071 15.1058 15.2420 15.3898 15.4578 15.4796 15.8307 15.9895 16.1027 16.3010 16.5290 16.5496 16.8031 16.8527 17.1217 17.2014 17.3389 17.4220 17.7498 17.8274 18.0203 18.1032 18.2939 18.5838 18.6723 18.8313 18.9401 19.1366 19.2536 19.4686 19.7678 19.9895 20.2013 20.2590 20.6219 20.7182 21.0439 21.0938 21.2633 21.3292 21.7252 21.8325 21.8832 22.0680 22.1956 22.2853 22.6780 22.8842 23.1429 23.3483 23.3811 23.4065 23.5362 23.8880 23.9663 24.1933 24.2568 24.3867 24.7578 25.1184 25.2483 25.5242 25.6658 25.8095 25.8777 25.9628 26.4352 26.8136 27.0271 27.2622 27.6413 27.6861 27.7721 28.0486 28.1418 28.4345 28.4475 28.7006 28.7750 28.9662 29.0788 29.1112 29.4839 29.5436 29.9439 30.0075 30.1422 30.2387 30.5634 30.7978 30.8627 30.9833 31.1814 31.2193 31.4423 31.6652 32.0734 32.1535 32.2757 32.6935 32.7501 32.8336 33.0080 33.1663 33.3498 33.8067 33.9456 34.0877 34.2920 34.5793 34.6873 34.8996 35.1623 35.4777 35.5776 35.7546 35.9274 36.1237 36.3295 36.5181 36.5902 36.9029 36.9782 37.4175 37.6408 37.7748 37.9871 38.0852 38.1636 38.4535 38.5507 38.7730 38.9487 39.3976 39.5108 39.7820 39.7987 39.9545 40.1336 40.3153 40.4950 40.7286 40.9505 41.1206 41.4922 41.5432 41.8129 41.9134 42.0353 42.3094 42.3940 42.4561 42.5599 42.8118 42.8626 43.0342 43.2093 43.2982 43.4985 43.6592 43.8147 44.1214 44.2253 44.4680 44.5156 44.9783 45.1188 45.2393 45.4052 45.6482 45.8169 46.0567 46.1891 46.3892 46.6129 46.6292 46.8078 47.0205 47.4847 47.6772 47.8222 48.2713 48.3649 48.7113 48.8294 48.9265 49.0873 49.2677 49.7205 49.7872 50.1212 50.2764 50.7619 50.8986 51.0719 51.3186 51.4595 51.7177 51.9637 52.2183 52.4227 52.6027 52.7283 52.8155 53.2587 53.6014 53.6764 53.7501 54.0568 54.4336 54.7728 55.0803 55.3123 55.5558 55.9412 56.1252 56.4525 56.7043 56.8496 57.1286 57.4037 57.6649 57.8364 58.1359 58.4148 58.5019 58.6379 58.8442 58.9853 59.0139 59.2547 59.3699 59.4806 59.8300 59.9898 60.0716 60.4942 60.8094 61.1001 61.4110 61.5618 61.7445 61.9749 62.3729 62.4826 62.5977 62.8418 63.5875 63.7044 63.8244 64.1008 64.3274 64.6226 64.7778 65.2348 65.4013 65.6171 65.6806 66.0318 66.1801 66.3237 66.5304 66.8518 67.1395 67.2862 67.5919 67.6706 67.9929 68.3614 68.6354 69.1823 69.3605 69.5932 70.0456 70.4403 70.8098 70.9914 71.0815 71.4555 72.2006 72.2293 73.1156 73.2050 73.5744 73.7287 74.0139 74.2394 74.4030 74.8090 74.9972 75.1323 75.4088 75.6349 75.7463 76.0379 76.5609 76.8480 77.0404 77.5899 77.6754 77.7834 78.1856 78.4432 78.5125 78.8847 78.9371 79.2391 79.4145 79.5929 80.0190 80.0831 80.2506 80.4292 80.7178 80.9208 81.0585 81.1192 81.2882 81.4561 81.6785 81.8328 81.9360 82.1428 82.2690 82.6710 82.7448 83.0199 83.1560 83.2930 83.5523 83.7610 83.8669 83.9183 84.2484 84.4004 84.5742 84.7094 85.0975 85.1266 85.2496 85.4453 85.7217 85.9507 86.2758 86.3705 86.5435 86.6917 86.9447 87.2256 87.2715 87.4725 87.5815 87.7522 88.0236 88.1832 88.2467 88.3962 88.7587 88.8658 89.0248 89.2356 89.2967 89.5128 89.7226 89.8080 89.9208 90.1752 90.2435 90.4172 90.5571 90.6761 90.9308 91.1532 91.3681 91.6408 91.7613 91.9720 92.1797 92.2749 92.6347 92.8728 93.1369 93.3937 93.6299 93.6989 93.8448 94.0930 94.1710 94.3299 94.7302 94.9346 95.1643 95.2968 95.5607 95.7353 96.0545 96.2362 96.2918 96.4650 96.8039 96.9424 97.1100 97.2906 97.5896 98.0814 98.1498 98.2473 98.3736 98.5639 98.8982 99.0738 99.3506 99.5900 99.8330 99.8904 100.0970 100.4246 100.5084 100.7584 100.9711 101.1886 101.3026 101.7102 101.7866 102.0375 102.0882 102.2740 102.5622 102.8381 102.9237 103.2589 103.3933 103.6922 103.8136 103.9992 104.1217 104.3173 104.6741 105.0809 105.3481 105.4715 105.5203 105.7814 106.0395 106.4409 106.7273 106.8130 107.0236 107.1737 107.2893 107.4595 107.7730 107.8553 108.1013 108.3917 108.5107 108.7929 109.0958 109.1801 109.3284 109.5449 109.6915 109.8512 109.9830 110.1194 110.3328 110.5527 110.8924 111.1872 111.4738 111.5962 111.8035 111.8411 112.1559 112.4182 112.7457 112.9042 113.1102 113.3065 113.3464 113.6744 113.8675 113.9589 114.2676 114.5212 114.8074 115.0370 115.3645 115.5057 115.7990 116.1431 116.3027 116.4008 116.5603 116.8222 117.2339 117.3015 117.5105 117.6909 117.8852 118.1444 118.2816 118.7592 118.9147 119.0453 119.1849 119.4293 119.7369 119.9310 120.1928 120.3868 120.5463 120.7094 121.1874 121.6193 121.8651 122.1035 122.1880 122.5939 123.1371 123.4080 123.8256 124.0333 124.4132 124.7071 125.4185 125.7891 125.9016 126.3792 126.8084 127.2683 127.5019 127.8690 128.2336 128.5746 129.0104 129.6246 129.9792 130.0954 130.3627 130.6035 130.9565 131.4838 131.5490 131.7955 132.0122 132.3155 132.4232 132.5325 133.1814 133.4452 133.6099 133.7941 133.8698 134.2408 134.3899 134.9309 135.0426 135.1932 135.3729 135.5689 135.8467 136.3986 136.4338 136.8188 136.9080 137.1379 137.4489 137.6403 137.9334 138.3108 138.7095 139.0335 139.2833 139.6055 139.8092 140.8352 140.8778 141.1607 141.8019 141.9029 142.1471 142.3352 142.7880 142.9244 143.1445 143.7873 144.0863 144.4742 144.8523 145.3758 145.9116 146.2024 146.2269 146.6107 147.0285 147.1631 147.6791 147.8078 148.1372 148.5969 148.7745 148.8118 148.8433 149.2710 149.4721 150.2960 150.5138 150.7466 151.3266 151.8242 152.0305 152.3483 152.8962 153.0813 153.2787 153.5966 154.0564 154.4509 154.5836 155.5062 155.6724 156.1266 156.1998 156.6928 156.8178 157.0089 157.6150 157.8895 157.9862 158.2057 158.5138 158.5527 159.2994 159.7722 160.0434 160.3906 161.1631 161.7026 162.3284 164.2402 165.4825 165.9571 166.2627 167.1466 168.5063 170.0812 170.9420 172.1611 172.9583 174.3510 175.1261 175.8464 177.3037 178.5467 183.1898 188.3655 188.8954 190.9971 193.3652 194.9335 196.6661 197.8243 201.4435 205.0342 206.2985 208.6226 221.4240 222.8023 222.9382 223.2935 224.4532 224.8211 227.2990 228.0389 229.1520 230.4156 294.6968 295.7528 297.2764 299.5763 312.3828 313.2610 613.9279 622.6283 627.8595 631.9648 633.6188 634.1340 635.5229 638.8798 640.2862 641.2082 643.1658 646.2289 648.9395 651.8206 713.4957 717.0216 879.0166 883.3454 901.8340 1214.6304 1218.3794 -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 -0.058096 -0.064382 -0.348284 -0.319745 0.118079 -0.308733 -0.322050 0.599380 0.100049 0.007143 -0.129083 -0.161027 -0.139732 -0.245963 -0.061709 -0.129713 -0.119605 -0.149862 0.043712 0.105914 0.058237 0.076693 0.091000 0.083810 0.130601 0.109657 0.066485 0.061694 0.067516 0.085113 0.100085 0.145651 0.112508 0.125283 0.139470 0.129903 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 17.0581 17.0644 8.3483 8.3197 6.8819 7.3087 7.3220 5.4006 5.9000 5.9929 6.1291 6.1610 6.1397 6.2460 6.0617 6.1297 6.1196 6.1499 5.9563 5.8941 5.9418 0.9233 0.9090 0.9162 0.8694 0.8903 0.9335 0.9383 0.9325 0.9149 0.8999 0.8543 0.8875 0.8747 0.8605 0.8701 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 -0.0581 -0.0644 -0.3483 -0.3197 0.1181 -0.3087 -0.3220 0.5994 0.1000 0.0071 -0.1291 -0.1610 -0.1397 -0.2460 -0.0617 -0.1297 -0.1196 -0.1499 0.0437 0.1059 0.0582 0.0767 0.0910 0.0838 0.1306 0.1097 0.0665 0.0617 0.0675 0.0851 0.1001 0.1457 0.1125 0.1253 0.1395 0.1299 1.2636 1.2409 2.0170 2.0446 3.3183 2.8573 3.0648 3.7961 3.8681 3.9637 3.8760 3.6457 3.9591 3.9330 4.0112 3.9063 4.0551 4.0658 4.0696 3.9365 4.0471 0.9965 0.9961 0.9983 1.0105 1.0314 1.0133 1.0095 1.0048 1.0052 1.0139 1.0268 1.0269 1.0127 1.0065 1.0019 1.2636 1.2409 2.0170 2.0446 3.3183 2.8573 3.0648 3.7961 3.8681 3.9637 3.8760 3.6457 3.9591 3.9330 4.0112 3.9063 4.0551 4.0658 4.0696 3.9365 4.0471 0.9965 0.9961 0.9983 1.0105 1.0314 1.0133 1.0095 1.0048 1.0052 1.0139 1.0268 1.0269 1.0127 1.0065 1.0019 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.1068 1.0232 0.9874 0.9227 1.0429 0.9753 1.0468 0.8862 1.2972 0.1101 1.6098 1.6246 1.3675 0.8534 0.8962 0.9393 0.9611 0.9837 0.9820 1.0002 1.0248 0.9817 1.2884 1.3012 0.9552 0.9969 0.9988 0.9892 0.9967 0.9904 1.4317 1.4724 0.9663 1.3956 0.9609 1.4061 0.9690 0.9643 0.9771 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 -0.021268571 -1777.721064472844 -32.68120 31.63124 -1.04996 2.16264 -3.29810 -1.13545 -10.41864 10.41568 -0.00296 1.54650 3.93090