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:.2379,.999,-2.3821;2.9471,4.4017,.6894;-1.3213,-.6352,-.5166;-.5274,-1.1972,1.4809;.035,-3.1223,-.5018;.2436,-4.0836,.403;-1.3433,-4.7088,-1.0529;-.143,-.7765,.2129;-2.3848,-.3346,.3726;-1.7667,-.5855,1.7594;.7229,-1.8657,-.4252;.6379,.5371,.2862;-2.9008,1.0805,.1768;-4.1152,1.3672,1.0496;.8369,1.3809,-.8053;1.2146,.9153,1.4955;1.5433,2.5691,-.6864;1.9266,2.093,1.6384;-.9223,-3.5094,-1.3591;2.0779,2.9211,.5399;-.6,-5.0137,.0329;-3.191,-1.0476,.1689;-1.6296,.3551,2.3093;-2.3538,-1.2625,2.3793;1.623,-2.0148,.1685;1.0263,-1.5503,-1.4236;-2.101,1.7941,.396;-3.1611,1.219,-.8746;-4.4882,2.3759,.8785;-4.9321,.6758,.8361;-3.8862,1.2862,2.114;1.0992,.2683,2.3542;1.6739,3.2096,-1.5469;2.3565,2.3618,2.5928;-1.2661,-2.8971,-2.1774;-.679,-5.9515,.56; 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 2027.8406912003 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 7.231e-06 Time for diagonalization 0.290 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.167 sec Total time needed 0.459 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:.2379,.999,-2.3821;2.9471,4.4017,.6894;-1.3213,-.6352,-.5166;-.5274,-1.1972,1.4809;.035,-3.1223,-.5018;.2436,-4.0836,.403;-1.3433,-4.7088,-1.0529;-.143,-.7765,.2129;-2.3848,-.3346,.3726;-1.7667,-.5855,1.7594;.7229,-1.8657,-.4252;.6379,.5371,.2862;-2.9008,1.0805,.1768;-4.1152,1.3671,1.0496;.8369,1.3809,-.8053;1.2146,.9153,1.4955;1.5433,2.5691,-.6864;1.9266,2.093,1.6384;-.9223,-3.5094,-1.3591;2.0779,2.9211,.5399;-.6,-5.0137,.0329;-3.191,-1.0476,.1689;-1.6296,.3551,2.3093;-2.3538,-1.2625,2.3793;1.623,-2.0148,.1685;1.0263,-1.5503,-1.4236;-2.101,1.7941,.396;-3.1611,1.219,-.8746;-4.4882,2.3759,.8785;-4.9321,.6758,.8361;-3.8862,1.2862,2.114;1.0992,.2683,2.3542;1.6739,3.2096,-1.5469;2.3565,2.3618,2.5928;-1.2661,-2.8971,-2.1774;-.679,-5.9515,.56; 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:.2379,.999,-2.3821;2.9471,4.4017,.6894;-1.3213,-.6352,-.5166;-.5274,-1.1972,1.4809;.035,-3.1223,-.5018;.2436,-4.0836,.403;-1.3433,-4.7088,-1.0529;-.143,-.7765,.2129;-2.3848,-.3346,.3726;-1.7667,-.5855,1.7594;.7229,-1.8657,-.4252;.6379,.5371,.2862;-2.9008,1.0805,.1768;-4.1152,1.3672,1.0496;.8369,1.3809,-.8053;1.2146,.9153,1.4955;1.5433,2.5691,-.6864;1.9266,2.093,1.6384;-.9223,-3.5094,-1.3591;2.0779,2.9211,.5399;-.6,-5.0137,.0329;-3.191,-1.0476,.1689;-1.6296,.3551,2.3093;-2.3538,-1.2625,2.3793;1.623,-2.0148,.1685;1.0263,-1.5503,-1.4236;-2.101,1.7941,.396;-3.1611,1.219,-.8746;-4.4882,2.3759,.8785;-4.9321,.6758,.8361;-3.8862,1.2862,2.114;1.0992,.2683,2.3542;1.6739,3.2096,-1.5469;2.3565,2.3618,2.5928;-1.2661,-2.8971,-2.1774;-.679,-5.9515,.56; -1777.70086758 2027.84069120 -3805.54155878 -6468.82436750 2663.28280872 -3550.51718129 1772.81631371 2.00275525 84.999914310044 84.999914310044 169.999828620088 -124.638617591320 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 -2765.6432 -2765.6161 -524.2333 -524.0837 -394.7679 -392.8894 -391.9718 -283.3552 -282.1538 -282.0455 -281.5275 -281.4187 -281.2543 -281.2388 -280.7732 -280.6464 -280.5979 -280.5718 -280.5207 -279.8832 -279.7200 -260.9426 -260.9180 -199.7804 -199.7583 -199.5461 -199.5371 -199.5240 -199.5067 -33.9798 -32.8019 -31.0900 -28.5187 -27.9412 -27.4797 -26.3951 -26.1441 -25.5409 -24.5273 -23.9743 -23.4347 -22.7513 -21.3387 -20.8560 -20.3195 -20.0079 -19.5246 -19.4694 -19.1001 -18.0493 -17.8725 -17.2156 -16.9225 -16.3277 -16.2188 -15.9430 -15.6178 -15.4098 -15.1932 -14.9971 -14.8090 -14.7036 -14.5247 -14.1216 -14.0391 -13.7921 -13.5943 -13.4521 -13.1196 -13.0743 -12.8930 -12.6419 -12.4267 -11.9019 -11.6774 -11.5907 -11.5008 -11.3546 -10.6468 -10.5521 -10.1442 -10.0706 -9.8353 -9.6454 -9.3464 0.7429 0.8328 2.2593 2.4125 2.8582 3.3213 3.4316 3.5669 3.6219 3.7716 4.1832 4.3146 4.4150 4.4605 4.5292 4.7346 4.8640 4.9495 5.0879 5.1859 5.2598 5.5005 5.5648 5.7492 5.8713 6.1845 6.2057 6.4323 6.6144 6.7667 6.8340 6.9718 7.2508 7.4876 7.5563 7.7425 7.8410 8.0565 8.1625 8.2583 8.3000 8.4478 8.5758 8.7124 8.9273 9.0688 9.1124 9.2503 9.3813 9.5598 9.7006 10.0466 10.1922 10.2669 10.4378 10.4785 10.7272 10.9510 10.9634 11.1590 11.3573 11.4462 11.5132 11.5460 11.7114 11.8237 11.9197 12.0400 12.1144 12.1497 12.2178 12.3954 12.5161 12.5763 12.6960 12.9106 13.0234 13.0404 13.2011 13.3220 13.4197 13.4679 13.6082 13.7167 13.8622 14.0514 14.1398 14.1908 14.3008 14.3231 14.4273 14.4881 14.6885 14.7694 14.9455 15.1228 15.2487 15.3939 15.6065 15.7362 15.8402 15.9840 16.1553 16.2641 16.3476 16.3570 16.6738 16.7097 16.9111 17.0589 17.2943 17.4825 17.5798 17.6917 17.9540 17.9960 18.2546 18.3781 18.5359 18.6904 18.9924 19.1212 19.1943 19.4239 19.7678 19.8265 20.0564 20.3050 20.4239 20.6300 20.7154 21.0260 21.1785 21.2340 21.3851 21.6138 21.6943 21.7513 21.9259 22.1150 22.5235 22.6483 22.6840 22.8962 23.0481 23.4469 23.6096 23.6636 23.9799 24.1893 24.2635 24.4301 24.6632 24.8238 24.9196 25.2113 25.4065 25.8341 25.9016 26.0259 26.1636 26.6115 26.6385 27.0079 27.1872 27.3234 27.6329 27.7738 28.0892 28.2216 28.3207 28.5173 28.5397 28.7860 28.8054 29.0600 29.1222 29.5137 29.5829 29.8489 29.9699 30.2259 30.2334 30.3699 30.7582 30.8392 31.0206 31.3794 31.5150 31.6434 31.6994 31.8795 32.1711 32.4481 32.7681 33.1056 33.2207 33.3080 33.6803 33.8139 33.9096 33.9795 34.3039 34.5354 34.5801 34.9979 35.1783 35.4741 35.5275 35.6630 36.0491 36.1868 36.4152 36.5026 36.7356 36.9519 37.0781 37.2113 37.4002 37.5609 37.8270 38.0649 38.1407 38.3990 38.5438 38.6430 38.9744 39.1051 39.1997 39.3513 39.5687 39.9636 40.2324 40.2658 40.4518 40.7472 40.8039 40.9505 41.1825 41.4535 41.6470 41.7132 41.8675 41.8795 42.0840 42.2161 42.4143 42.5860 42.7289 42.9714 43.0490 43.0600 43.3737 43.5155 43.6189 44.0200 44.0933 44.4161 44.4630 44.5643 44.7487 45.0979 45.3400 45.4953 45.6537 45.7861 46.1251 46.2341 46.3787 46.4069 46.6716 46.7677 47.0397 47.1755 47.7132 48.0500 48.1964 48.3133 48.5143 48.7567 48.9126 49.3168 49.3765 49.9827 50.1812 50.3296 50.9676 51.0721 51.2353 51.3735 51.5485 51.7230 51.9180 52.2077 52.5112 52.5369 52.6098 52.8481 53.1458 53.3494 53.5069 53.6909 53.9416 54.3196 54.6956 54.8899 55.2573 55.3165 55.6094 55.6743 55.9844 56.5219 56.6637 56.7612 57.2206 57.6797 57.7211 58.0428 58.1284 58.2352 58.3839 58.4268 58.8935 59.1420 59.2433 59.3473 59.5414 59.6741 60.0359 60.3052 60.5340 60.7607 60.9553 61.0744 61.3559 61.5214 61.9986 62.2465 62.4750 62.7295 62.8773 63.3508 63.5346 63.8490 64.1203 64.4141 64.5301 64.5946 64.8515 65.1648 65.2110 65.4612 65.7159 65.8373 66.0322 66.3930 66.4354 66.6934 66.9467 67.0981 67.8319 67.9594 68.0950 68.4664 68.6998 69.0432 69.6345 69.6976 70.0006 70.3755 70.6585 71.6369 71.8798 72.2544 72.4108 72.7335 72.9572 73.2812 73.5141 73.8376 74.2145 74.3324 74.6432 74.7877 74.8658 75.1552 75.7117 76.1024 76.3122 76.7889 77.0366 77.2984 77.5035 77.6350 77.7553 78.0382 78.3156 78.4468 78.7252 78.8730 79.0035 79.2171 79.5179 79.7794 79.9015 80.0089 80.1908 80.3287 80.4573 80.7563 80.9765 81.1092 81.3107 81.5299 81.6613 81.8834 82.0712 82.3045 82.4169 82.6231 82.6715 82.7940 83.0659 83.2525 83.4271 83.6575 83.7583 83.8398 84.0234 84.3791 84.7139 84.9072 85.0189 85.3131 85.5712 85.7179 85.8160 86.1839 86.2570 86.3900 86.5829 86.9107 87.0221 87.1375 87.2339 87.6257 87.7331 87.8311 87.9635 88.1677 88.3164 88.4771 88.5343 88.8148 89.0467 89.1670 89.2283 89.3909 89.7047 89.7428 90.0175 90.1640 90.2533 90.3490 90.4338 90.6562 91.1135 91.2316 91.4737 91.6771 91.8354 91.9719 92.2065 92.4652 92.5952 92.9232 93.2439 93.3325 93.6943 93.7937 93.8646 94.1056 94.3625 94.4652 94.7105 95.0522 95.1546 95.3429 95.7480 95.9477 96.0920 96.2219 96.5391 96.7688 96.8552 97.1642 97.4488 97.7877 97.8237 98.2365 98.4052 98.5132 98.6760 98.9543 99.0967 99.4660 99.5297 99.7104 100.0182 100.2106 100.5286 100.5723 100.8964 101.0160 101.1794 101.5503 101.7480 101.9594 102.0991 102.2535 102.3769 102.5836 102.7356 103.0011 103.0910 103.2425 103.5274 103.6631 103.8827 104.1318 104.2712 104.5062 104.5605 104.8659 105.4340 105.5595 105.7773 106.1418 106.3322 106.4518 106.5777 106.7626 106.9255 107.3061 107.3536 107.5702 107.7072 107.9001 108.0139 108.2242 108.2476 108.7525 108.7968 108.9635 109.4037 109.4599 109.8219 109.9498 110.0918 110.2491 110.7633 110.9016 110.9516 111.3061 111.3236 111.5643 112.1154 112.3596 112.4788 112.6153 112.8740 113.0691 113.2691 113.4450 113.5863 113.8217 114.1582 114.5263 114.6987 114.8426 114.9532 115.0582 115.2965 115.8930 116.1381 116.1951 116.3160 116.6703 116.7238 116.9763 117.1894 117.4094 117.5530 117.7490 117.9272 118.0529 118.4813 118.7135 119.0472 119.2842 119.5557 119.7484 119.9048 120.2560 120.7059 120.8941 121.0316 121.4577 121.8427 121.9730 122.0782 122.3431 122.8015 123.2537 123.3512 123.6704 123.8992 124.1783 124.8247 125.2502 125.3127 126.1153 126.3808 126.7397 126.9468 127.4428 127.8854 128.0310 128.0769 128.8279 129.3835 129.7226 129.9566 130.2324 130.5227 130.9081 131.1423 131.1859 131.5896 131.7792 132.0117 132.4348 132.6948 132.8563 133.0671 133.2865 133.5144 133.6013 134.3072 134.5664 134.9173 135.0505 135.0788 135.2920 135.4759 135.7152 135.9142 136.2428 136.7115 136.9750 137.0299 137.3024 137.4779 137.8437 137.8798 138.7183 138.8367 139.2497 139.5126 140.0467 140.5496 140.7093 141.3233 141.5441 141.6760 142.2944 142.3243 142.6250 142.9396 143.2059 143.6127 144.1119 144.5368 144.6153 145.1388 145.7505 145.9857 146.4153 146.8452 147.1388 147.2718 147.5930 147.6252 148.1351 148.3874 148.6338 148.8695 149.1170 149.3761 149.6405 150.3727 150.5519 151.2893 151.5289 151.7862 152.1100 152.7056 152.9597 153.1556 153.5752 153.6649 154.0880 154.2506 154.4484 155.1358 155.2490 155.4883 156.0289 156.6452 156.9040 157.1337 157.3247 157.4915 157.6487 158.4126 158.5037 158.6511 159.1899 159.2783 159.9235 160.2241 160.9714 161.9043 162.9018 163.7385 164.9324 166.3133 167.7872 168.2252 168.7087 169.8461 170.8247 171.7451 172.3907 174.3527 175.0114 176.0891 177.9258 178.7261 183.5541 188.9190 189.4754 190.5958 192.8268 195.2839 196.8359 198.2521 200.9517 204.6019 205.9785 208.5133 221.2732 222.6736 222.7343 223.1397 224.1292 224.5150 227.1395 227.9663 229.0244 230.3150 294.5536 295.7713 297.1138 299.7742 312.2844 313.2656 612.3656 622.2320 628.1719 631.9994 633.6640 634.2707 635.1809 639.9761 640.5031 641.5242 643.2219 645.6200 649.5901 651.3915 713.3758 718.1634 877.8281 882.9281 901.9406 1215.5030 1219.2839 -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 -0.056472 -0.062645 -0.359075 -0.332220 0.111051 -0.299382 -0.337544 0.588021 0.197350 -0.059199 -0.121578 -0.179879 -0.149784 -0.252804 -0.028116 -0.128239 -0.142224 -0.168476 0.036613 0.107618 0.054150 0.089045 0.081564 0.106226 0.122474 0.138577 0.059865 0.074513 0.093332 0.083110 0.073422 0.146392 0.113867 0.127568 0.143305 0.129572 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 17.0565 17.0626 8.3591 8.3322 6.8889 7.2994 7.3375 5.4120 5.8027 6.0592 6.1216 6.1799 6.1498 6.2528 6.0281 6.1282 6.1422 6.1685 5.9634 5.8924 5.9459 0.9110 0.9184 0.8938 0.8775 0.8614 0.9401 0.9255 0.9067 0.9169 0.9266 0.8536 0.8861 0.8724 0.8567 0.8704 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 -0.0565 -0.0626 -0.3591 -0.3322 0.1111 -0.2994 -0.3375 0.5880 0.1973 -0.0592 -0.1216 -0.1799 -0.1498 -0.2528 -0.0281 -0.1282 -0.1422 -0.1685 0.0366 0.1076 0.0541 0.0890 0.0816 0.1062 0.1225 0.1386 0.0599 0.0745 0.0933 0.0831 0.0734 0.1464 0.1139 0.1276 0.1433 0.1296 1.2619 1.2428 2.0107 2.0382 3.3521 2.8812 3.0600 3.8428 3.8294 3.9643 3.7974 3.5892 3.9675 3.9486 4.0214 3.9348 4.0761 4.0549 4.0808 3.9286 4.0610 1.0005 0.9918 0.9958 1.0272 1.0117 1.0034 1.0157 1.0057 1.0038 1.0051 1.0232 1.0284 1.0136 1.0116 1.0014 1.2619 1.2428 2.0107 2.0382 3.3521 2.8812 3.0600 3.8428 3.8294 3.9643 3.7974 3.5892 3.9675 3.9486 4.0214 3.9348 4.0761 4.0549 4.0808 3.9286 4.0610 1.0005 0.9918 0.9958 1.0272 1.0117 1.0034 1.0157 1.0057 1.0038 1.0051 1.0232 1.0284 1.0136 1.0116 1.0014 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.1020 1.0265 0.9964 0.9239 1.0169 0.9549 1.0630 0.9000 1.3042 0.1054 1.6374 1.6213 1.3657 0.8709 0.8340 0.8965 0.9614 0.9885 1.0198 0.9741 0.9888 1.0012 1.2976 1.3227 0.9461 0.9910 0.9962 0.9950 0.9927 0.9886 1.4486 1.4728 0.9552 1.3982 0.9591 1.4006 0.9708 0.9642 0.9752 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 -0.020478586 -1777.721346162131 -23.05062 22.74837 -0.30225 -8.56628 9.94830 1.38203 10.48913 -9.96672 0.52241 1.50807 3.83320