Orca 5.0.2 RELEASE 1 2 3 4 5 6 17s13p8d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 14s9p3d1f 6s5p4d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 5s5p3d1f 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 Br O N N 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 H H H H Cl 1 2 3 3 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 5 5 5 5 6 303.4981999999999 AuxInfo=1/0/N:8,9,10,12,13,6,11,15,14,7,16,5,1,36,4,3,2/E:(1,2,3)/CRV:4.3,5.3,7.3,8.3,9.3,11.3,16.4/rA:36BrON4NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHCl/rB:;;;s3;s3;s2s6;s5;s5;s5;s7;s11;s11;s13;s1s12;s4s14s15;s3;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s2;s4;s4;s3;s14;/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 functions 1053 RIJ-COSX (HFX calculated with COS-X)) on IntName BROMCHLORBUTEROL_R_1 HFTyp RHF Charge 1 Mult 1 NEL 164 Dim 821 ENuc 1772.5539995122 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 6.122e-06 Time for diagonalization 0.111 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.141 sec Total time needed 0.259 sec Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1053 RIJ-COSX (HFX calculated with COS-X)) on IntName BROMCHLORBUTEROL_R_1 HFTyp RHF Charge 1 Mult 1 NEL 164 Dim 821 ENuc 1777.7158409992 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 6.072e-06 Time for diagonalization 0.129 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.145 sec Total time needed 0.276 sec 1 1 wB97X-D3 TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 maxcore 6144 pal nprocs 8 chelpg grid 0.1 rmax 3.0 303.4981999999999 AuxInfo=1/0/N:8,9,10,12,13,6,11,15,14,7,16,5,1,36,4,3,2/E:(1,2,3)/CRV:4.3,5.3,7.3,8.3,9.3,11.3,16.4/rA:36BrON4NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHCl/rB:;;;s3;s3;s2s6;s5;s5;s5;s7;s11;s11;s13;s1s12;s4s14s15;s3;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s2;s4;s4;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 303.4981999999999 AuxInfo=1/0/N:8,9,10,12,13,6,11,15,14,7,16,5,1,36,4,3,2/E:(1,2,3)/CRV:4.3,5.3,7.3,8.3,9.3,11.3,16.4/rA:36BrON4NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHCl/rB:;;;s3;s3;s2s6;s5;s5;s5;s7;s11;s11;s13;s1s12;s4s14s15;s3;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s2;s4;s4;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 303.4981999999999 AuxInfo=1/0/N:8,9,10,12,13,6,11,15,14,7,16,5,1,36,4,3,2/E:(1,2,3)/CRV:4.3,5.3,7.3,8.3,9.3,11.3,16.4/rA:36BrON4NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHCl/rB:;;;s3;s3;s2s6;s5;s5;s5;s7;s11;s11;s13;s1s12;s4s14s15;s3;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s2;s4;s4;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 303.4981999999999 AuxInfo=1/0/N:8,9,10,12,13,6,11,15,14,7,16,5,1,36,4,3,2/E:(1,2,3)/CRV:4.3,5.3,7.3,8.3,9.3,11.3,16.4/rA:36BrON4NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHCl/rB:;;;s3;s3;s2s6;s5;s5;s5;s7;s11;s11;s13;s1s12;s4s14s15;s3;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s2;s4;s4;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 303.4981999999999 AuxInfo=1/0/N:8,9,10,12,13,6,11,15,14,7,16,5,1,36,4,3,2/E:(1,2,3)/CRV:4.3,5.3,7.3,8.3,9.3,11.3,16.4/rA:36BrON4NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHCl/rB:;;;s3;s3;s2s6;s5;s5;s5;s7;s11;s11;s13;s1s12;s4s14s15;s3;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s2;s4;s4;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 303.4981999999999 AuxInfo=1/0/N:8,9,10,12,13,6,11,15,14,7,16,5,1,36,4,3,2/E:(1,2,3)/CRV:4.3,5.3,7.3,8.3,9.3,11.3,16.4/rA:36BrON4NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHCl/rB:;;;s3;s3;s2s6;s5;s5;s5;s7;s11;s11;s13;s1s12;s4s14s15;s3;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s2;s4;s4;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 303.4981999999999 AuxInfo=1/0/N:8,9,10,12,13,6,11,15,14,7,16,5,1,36,4,3,2/E:(1,2,3)/CRV:4.3,5.3,7.3,8.3,9.3,11.3,16.4/rA:36BrON4NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHCl/rB:;;;s3;s3;s2s6;s5;s5;s5;s7;s11;s11;s13;s1s12;s4s14s15;s3;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s2;s4;s4;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 303.4981999999999 AuxInfo=1/0/N:8,9,10,12,13,6,11,15,14,7,16,5,1,36,4,3,2/E:(1,2,3)/CRV:4.3,5.3,7.3,8.3,9.3,11.3,16.4/rA:36BrON4NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHCl/rB:;;;s3;s3;s2s6;s5;s5;s5;s7;s11;s11;s13;s1s12;s4s14s15;s3;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s2;s4;s4;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 303.4981999999999 AuxInfo=1/0/N:8,9,10,12,13,6,11,15,14,7,16,5,1,36,4,3,2/E:(1,2,3)/CRV:4.3,5.3,7.3,8.3,9.3,11.3,16.4/rA:36BrON4NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHCl/rB:;;;s3;s3;s2s6;s5;s5;s5;s7;s11;s11;s13;s1s12;s4s14s15;s3;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s2;s4;s4;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -3687.762144488853 -3687.762166174263 -3687.762171908708 -3687.762174611369 -3687.762176792416 -3687.762177779869 -3687.762177738992 -3687.762176901289 -3687.762175485609 -3687.762174510646 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 Br O N N 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 H H H H Cl 0.408794 0.303728 0.541304 0.362829 -0.188508 0.024466 -0.171379 0.035148 0.036368 0.036914 -0.125214 -0.033427 -0.058773 -0.388406 -0.340172 -0.199743 0.044707 0.035592 0.035614 0.039440 0.037710 0.024547 0.024486 0.021400 0.025643 0.039201 0.039026 0.021696 0.026189 0.031659 0.021876 -0.112737 -0.041741 -0.039768 0.044596 0.436934 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 Br O N N 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 H H H H Cl 34.9956 8.3374 6.8865 7.2399 5.9929 6.1489 5.8521 6.2395 6.2676 6.2639 6.0168 6.1328 6.2727 5.9892 6.1077 5.8350 0.8230 0.8515 0.8552 0.8567 0.8836 0.8895 0.8887 0.8924 0.8827 0.8776 0.8803 0.8907 0.8820 0.8760 0.8570 0.8009 0.8309 0.8379 0.8170 17.0475 35.0000 8.0000 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 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 1.0000 1.0000 1.0000 1.0000 17.0000 0.0044 -0.3374 0.1135 -0.2399 0.0071 -0.1489 0.1479 -0.2395 -0.2676 -0.2639 -0.0168 -0.1328 -0.2727 0.0108 -0.1077 0.1650 0.1770 0.1485 0.1448 0.1433 0.1164 0.1105 0.1113 0.1076 0.1173 0.1224 0.1197 0.1093 0.1180 0.1240 0.1430 0.1991 0.1691 0.1621 0.1830 -0.0475 1.2720 2.0934 3.6188 3.2614 4.0180 3.8443 3.9489 3.8933 3.9042 3.9098 3.5624 3.9795 3.9927 4.0599 4.1326 3.8669 1.0253 1.0125 0.9987 0.9830 1.0087 1.0062 1.0058 1.0060 1.0030 1.0078 1.0080 1.0043 1.0030 1.0159 1.0381 1.0389 1.0388 1.0437 1.0086 1.2823 1.2720 2.0934 3.6188 3.2614 4.0180 3.8443 3.9489 3.8933 3.9042 3.9098 3.5624 3.9795 3.9927 4.0599 4.1326 3.8669 1.0253 1.0125 0.9987 0.9830 1.0087 1.0062 1.0058 1.0060 1.0030 1.0078 1.0080 1.0043 1.0030 1.0159 1.0381 1.0389 1.0388 1.0437 1.0086 1.2823 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.2397 1.0445 1.0005 0.8411 0.8636 0.9407 0.9444 1.2473 0.9693 0.9686 0.9919 0.9921 0.9935 0.9214 0.9884 0.9940 0.9081 1.0008 0.9792 0.9751 0.9768 0.9786 0.9760 0.9803 0.9794 0.9797 0.9745 1.3940 1.2766 1.4845 0.9422 1.4989 0.9588 1.2833 1.1219 1.2544 0 14 1 6 1 31 2 4 2 5 2 16 2 34 3 15 3 32 3 33 4 7 4 8 4 9 5 6 5 17 5 18 6 10 6 19 7 20 7 21 7 22 8 23 8 24 8 25 9 26 9 27 9 28 10 11 10 12 11 14 11 29 12 13 12 30 13 15 13 35 14 15 1.0000000 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 Br O N N 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 H H H H Cl 0.004379 -0.337421 0.113454 -0.239892 0.007126 -0.148920 0.147902 -0.239512 -0.267641 -0.263941 -0.016836 -0.132807 -0.272730 0.010782 -0.107688 0.165004 0.176955 0.148542 0.144815 0.143284 0.116399 0.110475 0.111331 0.107564 0.117260 0.122431 0.119681 0.109286 0.117992 0.123973 0.142997 0.199083 0.169098 0.162073 0.183039 -0.047538 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 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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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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108.5914 108.6950 109.0028 109.3596 109.4211 109.5244 109.8091 109.8534 109.9277 110.2133 110.2768 110.3318 110.6276 110.7437 110.9523 111.0984 111.4473 111.6583 111.7859 111.8290 112.0598 112.1101 112.2194 112.4447 112.5427 112.6306 112.8618 112.9539 113.2353 113.4109 113.6054 113.7837 114.0670 114.1273 114.3319 114.4301 114.6579 114.7763 114.7928 115.2130 115.3913 115.7043 115.8472 116.0054 116.3772 116.6592 116.7972 116.8789 117.6446 117.7140 117.8056 118.2747 118.6397 118.9939 119.2567 119.4607 119.6720 119.9779 120.6747 120.9621 121.0829 121.3818 122.1224 122.4066 122.8189 122.8982 123.0243 123.3825 123.4121 123.7930 124.0191 124.1063 124.4963 124.6361 124.8921 125.1193 125.5210 125.7296 125.8147 126.4975 126.6397 126.7994 127.3293 127.3945 128.1177 128.2309 128.4456 128.9489 129.2638 129.4396 129.5192 129.6952 130.1030 130.2889 130.7723 130.8387 131.0416 131.1969 131.2372 132.1815 132.4825 132.8825 133.3491 133.4815 133.8179 134.2796 134.3333 134.8223 134.9486 135.9312 136.5940 137.3683 137.6316 138.0431 138.4399 138.6217 139.1878 139.6249 139.6767 140.4149 140.5503 141.1281 141.3922 141.4354 141.7857 141.8560 142.2550 142.9621 143.4987 144.1428 144.3161 144.5217 144.6989 145.0060 145.3891 145.7219 145.8587 146.1168 146.3877 146.5461 146.9245 147.0987 147.7455 148.2936 148.6813 149.1835 149.7326 150.0145 150.1552 150.6208 150.9633 151.1666 151.9893 152.3048 152.8325 153.0114 153.3580 153.4678 154.2103 154.5514 154.8136 155.1977 155.2602 155.8131 156.3669 156.3891 157.0268 157.5784 157.9951 159.1310 159.5934 160.4797 161.0320 161.7160 162.3888 165.1876 166.0832 166.4801 168.1424 171.0428 176.3118 177.6258 179.6100 180.6519 181.0658 181.2975 182.1017 183.0185 183.3443 188.4295 191.3364 201.3860 203.6043 212.5843 218.9839 220.8705 221.1553 225.3237 227.1261 292.1154 295.7233 310.0701 611.8757 619.9720 623.1675 626.3750 628.5602 631.5501 633.3161 636.8784 642.3485 642.8570 647.7127 648.5287 711.9957 895.0133 901.1327 1204.8995 1.0000000 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 Br O N N 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 H H H H Cl 0.006148 -0.337912 0.113549 -0.240421 0.008113 -0.151420 0.151972 -0.241110 -0.266699 -0.264688 -0.021329 -0.139088 -0.264475 0.008086 -0.109007 0.167033 0.176479 0.147730 0.144847 0.143149 0.116916 0.109954 0.112450 0.107141 0.117876 0.122977 0.120149 0.110715 0.117080 0.123949 0.144810 0.199227 0.168671 0.161817 0.181020 -0.045709 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 Br O N N 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 H H H H Cl 0.412164 0.301766 0.541457 0.361681 -0.188253 0.023522 -0.170554 0.034726 0.036136 0.036332 -0.124891 -0.034313 -0.058156 -0.392358 -0.343272 -0.199808 0.046237 0.035907 0.035609 0.039458 0.037795 0.024562 0.024829 0.020986 0.025974 0.039218 0.039130 0.022409 0.026232 0.031872 0.022798 -0.112452 -0.042166 -0.040179 0.043820 0.441780 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 Br O N N 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 H H H H Cl 34.9939 8.3379 6.8865 7.2404 5.9919 6.1514 5.8480 6.2411 6.2667 6.2647 6.0213 6.1391 6.2645 5.9919 6.1090 5.8330 0.8235 0.8523 0.8552 0.8569 0.8831 0.8900 0.8875 0.8929 0.8821 0.8770 0.8799 0.8893 0.8829 0.8761 0.8552 0.8008 0.8313 0.8382 0.8190 17.0457 35.0000 8.0000 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 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 1.0000 1.0000 1.0000 1.0000 17.0000 0.0061 -0.3379 0.1135 -0.2404 0.0081 -0.1514 0.1520 -0.2411 -0.2667 -0.2647 -0.0213 -0.1391 -0.2645 0.0081 -0.1090 0.1670 0.1765 0.1477 0.1448 0.1431 0.1169 0.1100 0.1125 0.1071 0.1179 0.1230 0.1201 0.1107 0.1171 0.1239 0.1448 0.1992 0.1687 0.1618 0.1810 -0.0457 1.2748 2.0942 3.6209 3.2592 4.0149 3.8484 3.9486 3.8939 3.9045 3.9078 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