Gaussian 16 GINC-BERON205 GRUFOR coments ES64L-G16RevC.02 20-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 46 46 200 (5D, 7F) def2SVP 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] C1[X(C6H14BrN)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) gfprint gfinput 165.9749 0 1 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1683,.0038,-.3467;1.3599,-.6543,.1693;1.2679,-.8883,1.2534;-.8948,-.9238,-.7101;-1.6524,-.3795,-1.2961;-.4621,-1.6641,-1.4031;-.254,1.1218,.4832;-.5698,.7873,1.4977;2.6421,.1364,-.0659;2.6525,1.0891,.4843;3.515,-.4437,.2691;2.7622,.3606,-1.1366;-1.585,-1.6581,.4426;-2.3383,-2.3577,.0502;-.8659,-2.2401,1.0398;-2.1013,-.9608,1.1203;-1.3583,1.9689,-.1335;-2.3204,1.4369,-.1776;-1.5139,2.8784,.4649;-1.0866,2.2704,-1.1569;1.4525,-1.6259,-.3419;1.2687,2.2394,.7666; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=A2_XAT.log chk=A2_XAT.chk Mem=24000MB NProc=24 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,70=2101,71=1,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2105,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 12 1 12 1 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 1 79 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 78.9183361 2 0 1 0 1 1 0 1 0 1 1 1 0 1 1 1 0 1 1 1 1 3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 2 4 4 4 7 7 7 9 9 9 13 13 13 17 17 17 2 4 7 3 9 21 5 6 13 8 17 22 10 11 12 14 15 16 18 19 20 1.4558 1.4569 1.4549 1.1128 1.5247 1.1017 1.1017 1.1024 1.5311 1.1139 1.5223 1.91 1.1002 1.1004 1.1005 1.1004 1.1011 1.101 1.1003 1.0998 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 4 1 1 1 3 3 9 1 1 1 5 5 6 1 1 1 8 8 17 2 2 2 10 10 11 4 4 4 14 14 15 7 7 7 18 18 19 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 4 7 7 3 9 21 9 21 21 5 6 13 6 13 13 8 17 22 17 22 22 10 11 12 11 12 12 14 15 16 15 16 16 18 19 20 19 20 20 113.4361 112.5056 114.8172 111.8827 113.5263 107.6408 109.1939 105.8796 108.3639 108.6525 107.3358 116.5242 105.4988 109.1102 109.1561 111.7839 114.0197 107.6287 109.2951 105.4592 108.2253 112.329 110.2862 110.3349 107.266 108.0095 108.4803 110.1902 111.5565 111.7808 107.7249 107.5262 107.8825 112.4214 110.0239 110.4872 107.3328 108.1187 108.3158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 4 4 4 7 7 7 2 2 2 7 7 7 2 2 2 4 4 4 1 1 1 3 3 3 21 21 21 1 1 1 5 5 5 6 6 6 1 1 1 8 8 8 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 3 9 21 3 9 21 5 6 13 5 6 13 8 17 22 8 17 22 10 11 12 10 11 12 10 11 12 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 -83.2939 152.5622 32.6274 49.1432 -75.0007 165.0645 -167.1703 -53.5408 69.1424 61.5226 175.1521 -62.1647 -64.5544 170.8571 50.7983 67.198 -57.3905 -177.4493 65.0242 -175.3783 -55.5507 -60.5657 59.0318 178.8593 -175.4525 -55.855 63.9725 -177.7413 -58.1343 62.7559 58.8073 178.4143 -60.6955 -56.0109 63.5961 -175.5137 69.4934 -170.9428 -51.3902 -56.4148 63.149 -177.2984 -170.7836 -51.2198 68.3328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 210 A 200 A 353 210 676.6856101678 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 36 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00334 0.00373 0.00506 0.00609 0.00847 0.00957 0.01243 0.02243 0.04216 0.04528 0.04835 0.05182 0.05437 0.05467 0.05629 0.05646 0.05726 0.05821 0.06056 0.09108 0.09647 0.10277 0.13048 0.13269 0.15290 0.15633 0.15899 0.15929 0.15993 0.16041 0.16069 0.16263 0.16432 0.16642 0.22850 0.23257 0.24557 0.27453 0.29752 0.30671 0.30900 0.32257 0.32526 0.33230 0.33427 0.33528 0.33571 0.33594 0.33635 0.33664 0.33709 0.33764 0.33809 0.33841 0.33875 0.34702 0.41177 0.48534 0.72247 -5.66203051e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.78516 2.78232 2.43976 2.07346 2.87329 2.07814 2.07405 2.07260 2.87374 2.06296 2.79610 5.74500 2.07731 2.07608 2.07781 2.07553 2.07748 2.07631 2.08502 2.06905 2.07080 2.02988 2.10405 2.14898 1.87550 1.96318 1.86571 1.93427 1.87424 1.94658 1.89372 1.86465 1.95794 1.86223 1.95061 1.93011 2.02417 2.19280 1.86240 2.05820 1.29050 1.64468 1.92331 1.89950 1.95369 1.90673 1.89960 1.88009 1.90589 1.93910 1.94775 1.88772 1.88742 1.89430 1.87791 1.89931 1.98576 1.88973 1.89426 1.91442 -2.81964 1.33002 -0.81219 0.34682 -1.78670 2.35427 -2.41850 -0.41665 1.70114 0.69752 2.69937 -1.46603 -0.04974 -3.05207 1.34511 3.11848 0.11614 -1.76987 1.01735 3.10782 -1.09925 -1.08259 1.00788 3.08400 3.11340 -1.07931 0.99680 -3.09006 -1.00935 1.10743 1.06165 -3.14083 -1.02405 -1.01029 1.07042 -3.09599 1.59038 -2.64893 -0.50875 -1.40951 0.63437 2.77455 -2.70200 -0.65812 1.48205 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00006 -0.00016 0.00020 0.00002 -0.00005 0.00001 0.00005 -0.00003 0.00015 -0.00002 0.00014 -0.00802 0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00007 0.00008 0.00013 -0.00003 -0.00011 0.00000 0.00022 -0.00013 -0.00015 -0.00003 0.00008 0.00001 0.00008 0.00040 -0.00005 -0.00014 -0.00030 0.00001 -0.00041 -0.00213 0.00019 0.00349 0.00054 -0.00006 -0.00017 0.00024 0.00017 -0.00010 -0.00009 -0.00010 -0.00001 0.00015 0.00001 -0.00008 0.00001 0.00021 0.00051 -0.00059 0.00014 -0.00014 -0.00010 -0.00265 -0.00260 -0.00275 -0.00218 -0.00213 -0.00228 0.00160 0.00158 0.00150 0.00112 0.00110 0.00102 -0.00061 0.00109 0.00240 -0.00012 0.00159 0.00289 -0.00023 -0.00016 -0.00023 -0.00027 -0.00020 -0.00027 -0.00019 -0.00012 -0.00018 0.00032 0.00027 0.00039 0.00012 0.00007 0.00019 0.00048 0.00043 0.00054 -0.00680 -0.00625 -0.00640 -0.00505 -0.00449 -0.00465 -0.00927 -0.00872 -0.00888 0.00005 0.00018 -0.00021 -0.00002 0.00005 -0.00001 -0.00006 0.00003 -0.00016 0.00002 -0.00015 0.00834 -0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00007 -0.00009 -0.00013 0.00004 0.00010 -0.00000 -0.00020 0.00013 0.00015 0.00003 -0.00010 -0.00002 -0.00008 -0.00041 0.00005 0.00016 0.00031 -0.00001 0.00043 0.00210 -0.00021 -0.00364 -0.00044 0.00006 0.00016 -0.00024 -0.00018 0.00012 0.00008 0.00010 0.00000 -0.00015 -0.00001 0.00008 -0.00002 -0.00023 -0.00055 0.00063 -0.00016 0.00017 0.00011 0.00260 0.00254 0.00270 0.00208 0.00202 0.00217 -0.00156 -0.00155 -0.00148 -0.00102 -0.00102 -0.00094 0.00069 -0.00109 -0.00252 0.00013 -0.00165 -0.00307 0.00023 0.00015 0.00020 0.00027 0.00018 0.00024 0.00019 0.00011 0.00016 -0.00031 -0.00026 -0.00038 -0.00010 -0.00005 -0.00017 -0.00048 -0.00043 -0.00055 0.00740 0.00679 0.00695 0.00557 0.00496 0.00512 0.00992 0.00931 0.00948 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00031 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00000 0.00002 -0.00003 -0.00002 -0.00016 0.00010 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00004 0.00004 -0.00003 0.00003 0.00001 -0.00005 -0.00005 -0.00005 -0.00011 -0.00011 -0.00011 0.00003 0.00002 0.00002 0.00009 0.00008 0.00008 0.00008 0.00000 -0.00012 0.00001 -0.00006 -0.00018 0.00000 -0.00001 -0.00002 -0.00000 -0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00060 0.00054 0.00055 0.00052 0.00046 0.00047 0.00065 0.00059 0.00060 2.78515 2.78235 2.43975 2.07346 2.87329 2.07814 2.07405 2.07259 2.87373 2.06296 2.79609 5.74531 2.07731 2.07608 2.07781 2.07553 2.07748 2.07631 2.08501 2.06906 2.07079 2.02988 2.10406 2.14896 1.87550 1.96320 1.86571 1.93427 1.87424 1.94657 1.89371 1.86464 1.95793 1.86223 1.95064 1.93011 2.02418 2.19282 1.86236 2.05818 1.29034 1.64478 1.92332 1.89949 1.95369 1.90672 1.89962 1.88009 1.90589 1.93910 1.94776 1.88771 1.88742 1.89430 1.87789 1.89928 1.98579 1.88971 1.89429 1.91443 -2.81969 1.32996 -0.81224 0.34672 -1.78682 2.35416 -2.41846 -0.41663 1.70116 0.69762 2.69945 -1.46595 -0.04966 -3.05207 1.34499 3.11849 0.11608 -1.77005 1.01735 3.10781 -1.09927 -1.08260 1.00786 3.08397 3.11341 -1.07932 0.99679 -3.09004 -1.00933 1.10744 1.06167 -3.14081 -1.02404 -1.01029 1.07042 -3.09600 1.59098 -2.64838 -0.50820 -1.40899 0.63484 2.77502 -2.70136 -0.65753 1.48265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000840 0.000189 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.560442e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 2 4 4 4 7 7 7 9 9 9 13 13 13 17 17 17 2 4 7 3 9 21 5 6 13 8 17 22 10 11 12 14 15 16 18 19 20 1.4738 1.4723 1.2911 1.0972 1.5205 1.0997 1.0975 1.0968 1.5207 1.0917 1.4796 3.0401 1.0993 1.0986 1.0995 1.0983 1.0994 1.0987 1.1033 1.0949 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 4 1 1 1 3 3 9 1 1 1 5 5 6 1 1 1 8 8 17 2 2 2 10 10 11 4 4 4 14 14 15 7 7 7 18 18 19 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 4 7 7 3 9 21 9 21 21 5 6 13 6 13 13 8 17 22 17 22 22 10 11 12 11 12 12 14 15 16 15 16 16 18 19 20 19 20 20 116.3034 120.553 123.1272 107.4582 112.4817 106.8973 110.8258 107.3861 111.5307 108.5021 106.8365 112.1819 106.698 111.762 110.5871 115.9765 125.6379 106.7075 117.926 73.9403 94.233 110.1977 108.8333 111.9383 109.2477 108.8391 107.7211 109.1992 111.1025 111.5981 108.1582 108.1413 108.5354 107.5961 108.8226 113.7754 108.2736 108.5331 109.6881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 4 4 4 7 7 7 2 2 2 7 7 7 2 2 2 4 4 4 1 1 1 3 3 3 21 21 21 1 1 1 5 5 5 6 6 6 1 1 1 8 8 8 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 3 9 21 3 9 21 5 6 13 5 6 13 8 17 22 8 17 22 10 11 12 10 11 12 10 11 12 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 -161.5533 76.2045 -46.535 19.8716 -102.3707 134.8899 -138.5696 -23.8724 97.4681 39.9652 154.6624 -83.9971 -2.8498 -174.8708 77.0689 178.6755 6.6544 -101.4059 58.29 178.0652 -62.9822 -62.0279 57.7473 176.6999 178.3848 -61.84 57.1126 -177.0472 -57.8313 63.4509 60.828 -179.9562 -58.674 -57.8854 61.3305 -177.3874 91.1219 -151.7722 -29.1493 -80.759 36.3469 158.9699 -154.8135 -37.7076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0157720398 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1683,.0038,-.3467;1.3598,-.6544,.1693;1.2679,-.8883,1.2534;-.8948,-.9238,-.7101;-1.6524,-.3795,-1.2961;-.4621,-1.6641,-1.4031;-.254,1.1218,.4832;-.5698,.7873,1.4977;2.6421,.1364,-.0659;2.6525,1.0891,.4843;3.515,-.4437,.269;2.7622,.3606,-1.1366;-1.585,-1.6581,.4426;-2.3383,-2.3578,.0502;-.8659,-2.2401,1.0398;-2.1013,-.9608,1.1203;-1.3583,1.9689,-.1335;-2.3204,1.4369,-.1776;-1.5139,2.8784,.4649;-1.0866,2.2704,-1.1569;1.4525,-1.6259,-.3419;1.2687,2.2394,.7666; 0.000000 1.455802 0.000000 2.136681 1.112840 0.000000 1.456920 2.434978 2.921206 0.000000 2.088811 3.361044 3.909852 1.101721 0.000000 2.072475 2.609877 3.263682 1.102433 1.754498 0.000000 1.454937 2.420271 2.636232 2.453336 2.715726 3.370769 0.000000 2.135517 2.750746 2.498899 2.812089 3.215405 3.799384 1.113884 0.000000 2.493240 1.524731 2.163078 3.748120 4.496922 3.829621 3.108032 3.631066 0.000000 2.835493 2.193155 2.533503 4.249912 4.884594 4.565450 2.906736 3.391350 1.100208 0.000000 3.432215 2.167707 2.493171 4.542579 5.399617 4.483599 4.086835 4.439662 1.100351 1.771968 0.000000 2.734887 2.168400 3.082920 3.899357 4.479056 3.816610 3.507224 4.268904 1.100452 1.780479 1.785894 0.000000 2.541465 3.123194 3.064170 1.531058 2.159258 2.160378 3.082359 2.850307 4.620307 5.050311 5.245444 5.046479 0.000000 3.466617 4.073315 4.075720 2.172069 2.489271 2.472502 4.079033 3.887698 5.571224 6.080905 6.162150 5.900232 1.100372 0.000000 2.833226 2.868171 2.534993 2.189831 3.088168 2.542175 3.462091 3.076104 4.379109 4.875599 4.797223 4.966228 1.101092 1.777910 0.000000 2.869404 3.602457 3.372595 2.192529 2.525531 3.090094 2.855752 2.354551 5.011040 5.215865 5.703899 5.522034 1.100961 1.775551 1.780170 0.000000 2.497462 3.789648 4.121153 2.985860 2.636905 3.951377 1.522292 2.163033 4.400612 4.152376 5.452678 4.535526 3.679527 4.440084 4.397128 3.272235 0.000000 2.876740 4.247084 4.508863 2.808773 2.235353 3.817210 2.192174 2.508563 5.131240 5.028777 6.147174 5.283045 3.241118 3.801564 4.137355 2.735255 1.100261 0.000000 3.428036 4.563552 4.748465 4.027525 3.705990 5.022893 2.161792 2.516065 5.007196 4.534387 6.030293 5.214274 4.537173 5.316867 5.191261 3.938828 1.099760 1.772294 0.000000 2.714475 4.037087 4.618482 3.231048 2.713217 3.991304 2.168515 3.084379 4.432513 4.250897 5.529428 4.296626 4.270843 4.944051 5.021809 4.081162 1.100896 1.782113 1.783927 0.000000 2.074902 1.101708 1.767228 2.477494 3.479128 2.189367 3.338039 3.646554 2.144066 3.081210 2.454496 2.508539 3.137326 3.880654 2.767964 3.899959 4.567972 4.862331 5.453325 4.721451 0.000000 2.729124 2.956161 3.165337 4.106952 4.432398 4.789585 1.910000 2.454185 2.646077 1.821494 3.534510 3.063082 4.841414 5.887032 4.969591 4.660811 2.790016 3.796911 2.870864 3.041066 4.025279 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.9445,.2955,.4482;-.64,1.6081,-.1028;-.6778,1.61,-1.215;-2.3729,.0342,.5674;-2.5163,-.8607,1.1938;-2.8127,.8678,1.1393;-.1805,-.7666,-.1883;-.4442,-.8775,-1.2648;.7047,2.1629,.354;1.5507,1.5616,-.0108;.8439,3.1864,-.0253;.7544,2.1885,1.4531;-3.1475,-.1408,-.7416;-4.2172,-.2922,-.5326;-3.0545,.7454,-1.3884;-2.7943,-1.014,-1.3117;-.3042,-2.1179,.5016;-1.3061,-2.5578,.3864;.4168,-2.828,.0711;-.0943,-2.0216,1.578;-1.4312,2.3003,.2268;1.6582,-.2502,-.1651; 2.1302042 0.9784865 0.7391445 -483.04430 -62.62786 -56.43517 -56.43194 -56.43176 -14.44178 -10.38061 -10.32392 -10.31916 -10.30041 -10.28802 -10.26286 -8.79885 -6.62351 -6.61176 -6.61138 -2.72760 -2.72419 -2.72389 -2.71458 -2.71447 -1.03722 -0.91450 -0.86092 -0.82926 -0.79415 -0.72621 -0.70492 -0.64724 -0.58042 -0.57573 -0.56145 -0.52845 -0.50414 -0.49413 -0.48470 -0.47062 -0.46367 -0.44720 -0.44028 -0.43670 -0.42822 -0.41294 -0.36309 -0.30825 -0.30025 0.08238 0.13566 0.15573 0.16368 0.18389 0.19880 0.20277 0.20538 0.21614 0.21865 0.22141 0.22952 0.24601 0.25839 0.26436 0.28103 0.29928 0.30607 0.33245 0.33749 0.34669 0.44639 0.47787 0.48039 0.49014 0.50754 0.51441 0.52724 0.54286 0.55037 0.58176 0.58970 0.61667 0.62798 0.65250 0.67754 0.68153 0.69585 0.69776 0.70626 0.71123 0.72754 0.74144 0.74634 0.75168 0.75600 0.76536 0.76659 0.77088 0.77816 0.78782 0.79690 0.80455 0.80550 0.81218 0.82463 0.83142 0.85157 0.86675 0.89078 0.90895 0.97837 1.00601 1.03424 1.08202 1.11356 1.13173 1.16620 1.18415 1.24185 1.26988 1.28046 1.30855 1.34196 1.39754 1.42906 1.43995 1.47226 1.51534 1.55609 1.61677 1.62763 1.64118 1.68499 1.72864 1.76855 1.78644 1.82807 1.83789 1.84520 1.85558 1.87328 1.87810 1.88267 1.89841 1.90608 1.91194 1.91420 1.94207 1.95830 1.96026 1.97538 1.98148 1.98875 2.00490 2.02713 2.04783 2.06807 2.08617 2.11767 2.12831 2.15479 2.17962 2.20772 2.25463 2.30156 2.32628 2.33948 2.37191 2.45121 2.47166 2.50388 2.51155 2.52334 2.57122 2.58578 2.61882 2.62161 2.63507 2.65745 2.72469 2.75188 2.80042 2.81573 2.83956 2.92229 2.95776 2.97613 2.99774 3.01796 3.03199 3.04428 3.06381 3.07751 3.11251 3.16789 3.20219 3.27311 3.31072 3.62119 3.69540 3.74028 3.75318 3.98724 1-A. -2.6936 -0.7450 -0.7020 2.8816 -62.2986 -62.5136 -65.7890 1.2580 -0.0467 -0.7261 1.2351 1.0202 -2.2553 1.2580 -0.0467 -0.7261 39.1648 -15.3922 -5.1177 11.1029 0.4413 1.8100 15.8380 -4.0239 -2.0894 -0.6757 -1107.2071 -672.2217 -184.4287 -5.3982 -20.9180 -18.1402 -2.5010 -9.2310 -0.3665 -302.8168 -228.4207 -142.9687 -0.1600 -6.5271 -4.4574 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1948,.1197,-.3039;1.397,-.6318,.1174;1.2958,-.9422,1.1813;-.861,-.8188,-.6629;-1.6417,-.2756,-1.2187;-.4318,-1.5351,-1.3822;-.3554,1.2071,.534;-.7158,.8273,1.5157;2.7972,-.0508,-.09;3.0049,.829,.5121;3.5527,-.8046,.1821;2.9425,.2231,-1.1462;-1.51,-1.5902,.4893;-2.26,-2.2944,.0992;-.7667,-2.1719,1.0561;-2.0221,-.9175,1.1945;-1.4849,1.9267,-.188;-2.3681,1.2847,-.3229;-1.8024,2.8055,.391;-1.152,2.267,-1.1805;1.3831,-1.5572,-.4798;.8899,2.597,.9751; 0.000000 1.479064 0.000000 2.132074 1.112840 0.000000 1.457501 2.396333 2.840399 0.000000 2.089385 3.338513 3.851356 1.101603 0.000000 2.072142 2.531739 3.147699 1.102148 1.754120 0.000000 1.478967 2.574107 2.786549 2.406777 2.631485 3.346291 0.000000 2.154301 2.923738 2.699927 2.734416 3.090352 3.749639 1.112572 0.000000 2.616766 1.530089 2.159877 3.781606 4.585647 3.781532 3.451170 3.961146 0.000000 3.010956 2.207957 2.550695 4.363613 5.079998 4.581371 3.381568 3.853688 1.086146 0.000000 3.516540 2.163562 2.472039 4.493857 5.405871 4.342502 4.409524 4.760448 1.101366 1.754330 0.000000 2.875790 2.171704 3.080103 3.973157 4.611805 3.812275 3.829833 4.564457 1.100802 1.766664 1.786874 0.000000 2.541504 3.083436 2.961648 1.530895 2.159318 2.160547 3.026570 2.743870 4.610590 5.122266 5.132495 5.078185 0.000000 3.466461 4.017252 3.955135 2.171469 2.488943 2.472498 4.009647 3.759829 5.535795 6.135591 6.001147 5.912288 1.100248 0.000000 2.832949 2.816846 2.404495 2.189675 3.088122 2.542299 3.443756 3.034662 4.302796 4.850385 4.614154 4.934028 1.101032 1.777862 0.000000 2.869785 3.596126 3.318029 2.192648 2.525887 3.090300 2.779938 2.203170 5.062314 5.365335 5.667120 5.606025 1.100989 1.775459 1.780132 0.000000 2.469831 3.865829 4.223497 2.855291 2.436538 3.810409 1.521510 2.168610 4.717677 4.674762 5.742320 4.839648 3.581639 4.301308 4.343098 3.207720 0.000000 2.815357 4.247736 4.543796 2.609971 1.940253 3.580902 2.188948 2.513913 5.340289 5.456604 6.298927 5.477951 3.108234 3.605546 4.051490 2.696622 1.100227 0.000000 3.418434 4.703904 4.926390 3.890126 3.479946 4.885103 2.160895 2.521737 5.435693 5.199221 6.461751 5.616624 4.406587 5.128774 5.127420 3.815096 1.099306 1.772744 0.000000 2.681990 4.072474 4.676399 3.142415 2.589518 3.874931 2.167400 3.087471 4.707186 4.713039 5.781473 4.576418 4.218312 4.865334 4.985451 4.066755 1.100728 1.783079 1.784030 0.000000 2.062724 1.101430 1.773408 2.369512 3.367153 2.027052 3.419254 3.751418 2.102583 3.050896 2.389890 2.458734 3.051257 3.761757 2.712644 3.848096 4.521926 4.708782 5.471669 4.641310 0.000000 2.873376 3.379091 3.568428 4.173310 4.412812 4.937464 1.917581 2.449989 3.432692 2.795302 4.392124 3.787975 4.850629 5.883475 5.049129 4.569438 2.727921 3.744524 2.762794 2.987426 4.429151 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.9799,.2245,.4368;-1.0883,1.6017,-.0916;-1.1488,1.5772,-1.2025;-2.3078,-.3722,.5076;-2.2557,-1.2744,1.1376;-2.9547,.3324,1.0552;-.0199,-.7397,-.143;-.2614,-.9727,-1.2038;-.083,2.6799,.3185;.9257,2.5055,-.0445;-.4005,3.653,-.088;-.0363,2.7587,1.4154;-2.9683,-.7292,-.8265;-3.9774,-1.1323,-.6542;-3.0662,.1528,-1.4783;-2.3954,-1.4929,-1.375;.0158,-2.0234,.673;-.9277,-2.5853,.606;.8168,-2.6808,.3059;.2089,-1.8001,1.7334;-2.0622,1.9721,.2654;1.8029,-.1454,-.1759; 1.8115240 0.9357389 0.6814153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1871,.0965,-.3197;1.3872,-.6351,.1302;1.289,-.9301,1.1971;-.8708,-.8559,-.6789;-1.6426,-.3433,-1.2693;-.4213,-1.5822,-1.373;-.3248,1.1961,.5111;-.6334,.844,1.5135;2.7599,-.0007,-.0779;2.9296,.8933,.5237;3.5288,-.7367,.2021;2.9066,.2707,-1.1352;-1.5387,-1.6179,.4695;-2.262,-2.3414,.066;-.8045,-2.1777,1.0686;-2.0886,-.9476,1.1476;-1.4688,1.9478,-.1653;-2.3812,1.3399,-.2302;-1.7204,2.8475,.4112;-1.1743,2.2495,-1.1812;1.3927,-1.5658,-.4551;1.0369,2.5457,.9182; 0.000000 1.475720 0.000000 2.137388 1.111274 0.000000 1.468104 2.408781 2.861746 0.000000 2.107867 3.350138 3.875745 1.098580 0.000000 2.073064 2.535212 3.155241 1.100659 1.742730 0.000000 1.470135 2.535562 2.755957 2.434056 2.697425 3.358237 0.000000 2.143099 2.860825 2.634978 2.784395 3.189462 3.776741 1.106419 0.000000 2.585887 1.526416 2.157075 3.778175 4.573659 3.781288 3.360672 3.841946 0.000000 2.977814 2.206738 2.543596 4.353074 5.064489 4.577537 3.268494 3.698314 1.090797 0.000000 3.483210 2.145143 2.458441 4.488523 5.390963 4.335745 4.322098 4.641319 1.100586 1.766063 0.000000 2.844390 2.174841 3.081856 3.968126 4.592332 3.816300 3.742712 4.458217 1.101338 1.771966 1.786141 0.000000 2.557396 3.105140 2.999654 1.531519 2.158453 2.155201 3.064868 2.823176 4.625204 5.125864 5.150420 5.089380 0.000000 3.477104 4.028962 3.985053 2.167244 2.481730 2.456712 4.057640 3.859351 5.542470 6.133975 6.010546 5.914373 1.099800 0.000000 2.842953 2.839709 2.440449 2.192061 3.087524 2.542193 3.452972 3.059070 4.331139 4.865352 4.648077 4.962169 1.100522 1.776563 0.000000 2.902118 3.635177 3.378031 2.197184 2.530959 3.088111 2.848107 2.336999 5.089868 5.381571 5.700318 5.625602 1.100681 1.772734 1.779960 0.000000 2.488635 3.862025 4.212283 2.912380 2.549213 3.875154 1.526839 2.175910 4.656774 4.575215 5.684761 4.785064 3.622406 4.368043 4.356951 3.239019 0.000000 2.854927 4.269850 4.545369 2.702567 2.111512 3.699438 2.190718 2.518261 5.315189 5.382677 6.279084 5.470169 3.154009 3.695067 4.067666 2.686373 1.098371 0.000000 3.426518 4.675962 4.893277 3.952851 3.607158 4.949070 2.164487 2.531954 5.331422 5.045242 6.359517 5.517222 4.469449 5.228486 5.150085 3.883405 1.097746 1.766668 0.000000 2.689083 4.074529 4.672626 3.160337 2.636259 3.909704 2.166797 3.086970 4.664550 4.646285 5.740145 4.535534 4.220675 4.880032 4.979736 4.059640 1.099900 1.785607 1.786421 0.000000 2.057871 1.099480 1.773316 2.382782 3.371970 2.033041 3.392796 3.713209 2.112125 3.060586 2.383735 2.475263 3.074189 3.772267 2.742959 3.882097 4.540634 4.768228 5.469827 4.655432 0.000000 2.872767 3.295556 3.496009 4.214305 4.506749 4.941134 1.959904 2.457606 3.231821 2.543338 4.182790 3.589898 4.916251 5.957510 5.071801 4.693008 2.794541 3.802138 2.819693 3.063346 4.349313 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.9795,.2499,.4417;-.9541,1.6249,-.0935;-1.0148,1.6144,-1.203;-2.3654,-.228,.5206;-2.4128,-1.1148,1.1672;-2.9367,.5437,1.0587;-.086,-.7568,-.1495;-.3071,-.9237,-1.2207;.1774,2.5596,.3261;1.1576,2.2643,-.0505;-.0377,3.5643,-.0685;.2423,2.6234,1.4237;-3.0717,-.5321,-.8039;-4.1167,-.8166,-.6124;-3.0804,.3427,-1.4715;-2.5985,-1.366,-1.3444;-.1187,-2.0788,.6137;-1.0761,-2.603,.4911;.6665,-2.7486,.2397;.0496,-1.9005,1.6859;-1.8814,2.0915,.2687;1.7918,-.1958,-.1696; 1.8793290 0.9258544 0.6825114 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2406,.1155,-.3113;1.3939,-.6074,.2307;1.3055,-.7986,1.3215;-.8211,-.8042,-.733;-1.5424,-.259,-1.3598;-.3564,-1.5415,-1.4052;-.2759,1.1927,.5057;-.4898,.8609,1.539;2.7698,-.039,-.097;2.9948,.8947,.4327;3.5277,-.7819,.1943;2.8691,.144,-1.1783;-1.5712,-1.5367,.3809;-2.2969,-2.2362,-.0594;-.8885,-2.1188,1.0182;-2.1319,-.8441,1.0276;-1.5237,1.8338,-.0828;-2.3791,1.1442,-.047;-1.7978,2.7272,.493;-1.3433,2.1213,-1.1287;1.3541,-1.5971,-.246;1.0487,2.6269,.7777; 0.000000 1.465007 0.000000 2.152985 1.110943 0.000000 1.466639 2.423609 2.956987 0.000000 2.102099 3.357488 3.948549 1.100110 0.000000 2.073276 2.571393 3.278476 1.100569 1.747323 0.000000 1.447311 2.470707 2.670583 2.412344 2.681711 3.336696 0.000000 2.124347 2.723252 2.454511 2.836328 3.281102 3.802304 1.106218 0.000000 2.542944 1.524347 2.175593 3.726277 4.498683 3.707048 3.340183 3.756531 0.000000 2.957400 2.204572 2.551676 4.336676 5.013005 4.532492 3.285085 3.656185 1.096805 0.000000 3.444683 2.141268 2.491786 4.446703 5.328656 4.268714 4.296955 4.543977 1.100534 1.775349 0.000000 2.767872 2.173895 3.095443 3.836005 4.433521 3.646390 3.718359 4.379440 1.101118 1.781694 1.781855 0.000000 2.547864 3.110972 3.115307 1.529746 2.159523 2.160054 3.023785 2.873910 4.616957 5.173325 5.157907 4.997204 0.000000 3.468847 4.044669 4.117177 2.163876 2.483879 2.461569 4.020105 3.925903 5.522788 6.168255 6.008845 5.796967 1.099902 0.000000 2.834494 2.848490 2.578493 2.190803 3.088915 2.547384 3.406499 3.051055 4.353467 4.950188 4.687152 4.905521 1.100488 1.777275 0.000000 2.888286 3.622478 3.450261 2.195365 2.527804 3.091452 2.804583 2.421777 5.093107 5.446146 5.720990 5.554437 1.101059 1.773920 1.780739 0.000000 2.473430 3.817097 4.111716 2.806338 2.451771 3.808372 1.521260 2.155404 4.684229 4.643775 5.695239 4.832380 3.402597 4.142844 4.151957 2.962076 0.000000 2.826848 4.169016 4.384501 2.587273 2.095825 3.626057 2.175143 2.483023 5.283347 5.401047 6.217609 5.461051 2.832491 3.381371 3.742151 2.273587 1.099339 0.000000 3.409314 4.623372 4.769555 3.863677 3.523626 4.888995 2.161246 2.507619 5.372456 5.131369 6.384711 5.589787 4.271417 5.018914 4.958482 3.626501 1.097653 1.770757 0.000000 2.683328 4.097031 4.641689 2.997926 2.399770 3.803405 2.161618 3.071450 4.759054 4.770871 5.822820 4.653556 3.963818 4.586974 4.774341 3.750340 1.099637 1.788203 1.789915 0.000000 2.043801 1.099247 1.759779 2.365964 3.379483 2.067083 3.317435 3.553637 2.110511 3.059711 2.362849 2.489149 2.992375 3.711263 2.626720 3.787013 4.481071 4.635877 5.401934 4.677793 0.000000 2.854109 3.298318 3.477871 4.189363 4.428423 4.910616 1.971110 2.462741 3.291526 2.628072 4.255072 3.647464 4.935250 5.961797 5.131453 4.714432 2.826052 3.824690 2.862457 3.100229 4.356994 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.9447,.3017,.4054;-.9134,1.6252,-.2219;-.901,1.573,-1.3316;-2.3196,-.1767,.5842;-2.3168,-1.0312,1.277;-2.8682,.6186,1.1113;-.0995,-.7074,-.1962;-.2785,-.8008,-1.2838;.158,2.5894,.2743;1.172,2.3177,-.0434;-.0645,3.5888,-.1291;.1456,2.6544,1.3735;-3.0794,-.5587,-.6874;-4.1104,-.8435,-.431;-3.1299,.2786,-1.3997;-2.6194,-1.416,-1.2029;-.2549,-2.0731,.4558;-1.2434,-2.5046,.243;.4984,-2.7681,.063;-.1323,-1.9876,1.5452;-1.8776,2.0832,.0406;1.8112,-.2305,-.1121; 1.9000050 0.9324721 0.6788914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2491,.1417,-.2894;1.362,-.5615,.3434;1.2873,-.5716,1.4499;-.7747,-.784,-.7972;-1.465,-.2412,-1.4577;-.2493,-1.4927,-1.4546;-.2588,1.2232,.4992;-.3478,.9622,1.5702;2.7456,-.1109,-.1128;3.0287,.877,.2783;3.4889,-.8446,.2364;2.7935,-.0798,-1.2115;-1.5533,-1.5694,.258;-2.2352,-2.2769,-.2365;-.8813,-2.1499,.9081;-2.163,-.9163,.9007;-1.5684,1.8296,.0234;-2.4017,1.1366,.1984;-1.7803,2.7467,.5868;-1.5169,2.0706,-1.0482;1.2674,-1.6165,.0461;1.0594,2.7241,.5818; 0.000000 1.460592 0.000000 2.147523 1.109064 0.000000 1.470725 2.432253 3.057238 0.000000 2.109483 3.367259 4.017306 1.098795 0.000000 2.068217 2.587731 3.412640 1.100195 1.744741 0.000000 1.431587 2.415839 2.552595 2.444496 2.725574 3.345661 0.000000 2.118370 2.598027 2.245108 2.972560 3.444485 3.896880 1.105930 0.000000 2.515415 1.525025 2.186578 3.648817 4.422104 3.560807 3.343778 3.681440 0.000000 2.930706 2.202646 2.550247 4.287372 4.945489 4.400458 3.313096 3.616213 1.099570 0.000000 3.427089 2.148323 2.528645 4.387461 5.270183 4.153741 4.288321 4.445571 1.101200 1.782472 0.000000 2.715405 2.167825 3.097441 3.660569 4.268726 3.363691 3.733786 4.323372 1.100204 1.786150 1.779006 0.000000 2.544909 3.085782 3.238130 1.528660 2.171551 2.153934 3.087518 3.095873 4.554732 5.194290 5.094056 4.824301 0.000000 3.467619 4.027197 4.261452 2.162489 2.495705 2.458154 4.086315 4.161522 5.432780 6.157992 5.919443 5.573705 1.099986 0.000000 2.821915 2.806061 2.736306 2.187511 3.095256 2.532543 3.454310 3.226147 4.284177 4.984670 4.610136 4.720454 1.100491 1.777407 0.000000 2.890369 3.586343 3.510717 2.197289 2.550500 3.089038 2.892171 2.696678 5.076463 5.527888 5.691233 5.452422 1.100649 1.774749 1.778908 0.000000 2.500079 3.795658 3.994509 2.852071 2.548058 3.868106 1.519611 2.152895 4.732341 4.701750 5.724750 4.919115 3.407176 4.168400 4.134128 2.943331 0.000000 2.873063 4.131518 4.253572 2.706842 2.349099 3.778654 2.165593 2.476032 5.305420 5.437189 6.214878 5.518846 2.836549 3.445134 3.689996 2.182808 1.097785 0.000000 3.416479 4.569160 4.600694 3.923349 3.634160 4.948120 2.154921 2.490704 5.398064 5.168918 6.386230 5.669482 4.334625 5.110934 4.988781 3.696313 1.097003 1.769028 0.000000 2.723101 4.141536 4.591875 2.960173 2.348418 3.803839 2.166816 3.074261 4.878795 4.883320 5.933445 4.819821 3.867509 4.480618 4.695048 3.624553 1.099530 1.791399 1.788732 0.000000 2.059309 1.100176 1.750123 2.361024 3.408660 2.137286 3.255533 3.403131 2.115951 3.061663 2.359452 2.504477 2.829044 3.575471 2.375793 3.603934 4.462977 4.589643 5.349623 4.748118 0.000000 2.843314 3.308136 3.415777 4.191965 4.396095 4.862248 1.999350 2.462008 3.370922 2.717031 4.330943 3.753022 5.036481 6.044378 5.256312 4.872226 2.831549 3.827061 2.839800 3.117870 4.378520 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.9298,.27,.3531;-.9536,1.5523,-.3458;-.8147,1.4449,-1.4409;-2.2823,-.2169,.6641;-2.2174,-1.0486,1.3793;-2.7819,.5941,1.2147;-.0725,-.6956,-.2649;-.1669,-.7035,-1.3667;-.0182,2.6111,.2284;1.042,2.4117,.0157;-.2788,3.5874,-.2094;-.1491,2.685,1.3183;-3.1471,-.6099,-.5336;-4.1535,-.8876,-.1873;-3.2549,.2225,-1.2453;-2.7362,-1.4713,-1.0819;-.1956,-2.1178,.2561;-1.1469,-2.5648,-.0607;.6112,-2.7363,-.1561;-.1354,-2.1347,1.3539;-1.9741,1.9465,-.2297;1.848,-.1821,-.0515; 1.9234061 0.9153436 0.6663253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2416,.1572,-.2175;1.3506,-.5366,.4442;1.3254,-.3671,1.5367;-.7521,-.7473,-.8209;-1.4317,-.1641,-1.4567;-.1953,-1.3953,-1.5142;-.2539,1.2604,.5244;-.2526,1.089,1.6148;2.7219,-.1852,-.1286;3.0244,.8457,.1056;3.4808,-.8722,.2779;2.7093,-.3042,-1.2218;-1.5383,-1.6233,.1537;-2.2041,-2.2977,-.4051;-.8667,-2.2463,.763;-2.1621,-1.0336,.8411;-1.5946,1.8241,.0843;-2.4004,1.1151,.3162;-1.8007,2.751,.6312;-1.6028,2.04,-.9933;1.2141,-1.6222,.3222;1.0732,2.8092,.4154; 0.000000 1.466008 0.000000 2.127625 1.105827 0.000000 1.472944 2.462983 3.165244 0.000000 2.106786 3.390151 4.074676 1.098216 0.000000 2.069416 2.638624 3.560531 1.100335 1.745778 0.000000 1.418748 2.410357 2.483438 2.467503 2.709457 3.348405 0.000000 2.114182 2.565744 2.148584 3.090932 3.520608 3.995686 1.103771 0.000000 2.505448 1.527078 2.180867 3.586664 4.360795 3.448788 3.372156 3.675671 0.000000 2.884887 2.197006 2.530835 4.202151 4.828778 4.244054 3.330849 3.616004 1.099581 0.000000 3.434829 2.162905 2.546636 4.375032 5.257646 4.122965 4.307767 4.424038 1.101446 1.785842 0.000000 2.703915 2.162266 3.086735 3.512603 4.149971 3.116445 3.778582 4.331289 1.099747 1.784290 1.779578 0.000000 2.544773 3.100168 3.419299 1.528131 2.175734 2.153462 3.178454 3.338325 4.505214 5.188084 5.076513 4.655476 0.000000 3.470292 4.056920 4.467108 2.164451 2.500914 2.465726 4.162547 4.399742 5.366976 6.121978 5.900565 5.364877 1.100125 0.000000 2.822525 2.818041 2.989257 2.183769 3.095418 2.521998 3.567811 3.496728 4.233342 5.013314 4.585246 4.527521 1.100189 1.776382 0.000000 2.883782 3.569805 3.618102 2.198222 2.563104 3.089781 3.000588 2.958023 5.051071 5.565255 5.673237 5.340189 1.099787 1.775609 1.776201 0.000000 2.498211 3.791638 3.929020 2.853266 2.520805 3.857194 1.519522 2.164208 4.765990 4.721504 5.750433 4.975843 3.448603 4.195286 4.190361 3.010218 0.000000 2.860448 4.100506 4.191406 2.734576 2.391232 3.809826 2.161441 2.509976 5.303423 5.435538 6.208007 5.521641 2.875459 3.493647 3.721650 2.224621 1.098148 0.000000 3.408697 4.557886 4.507261 3.930170 3.604704 4.936840 2.150872 2.475192 5.445465 5.214264 6.414656 5.754024 4.408148 5.169730 5.085610 3.807602 1.095799 1.770652 0.000000 2.747416 4.174636 4.557323 2.919282 2.258823 3.748826 2.175044 3.087020 4.939850 4.903537 5.995000 4.913406 3.839220 4.418507 4.690312 3.622840 1.099048 1.790700 1.784346 0.000000 2.098486 1.101007 1.750048 2.436858 3.505804 2.325981 3.241179 3.342552 2.131176 3.068376 2.388033 2.521255 2.757506 3.559353 2.216602 3.466145 4.452267 4.534000 5.320733 4.803897 0.000000 2.850451 3.357361 3.377784 4.184311 4.315053 4.796870 2.042507 2.480967 3.461304 2.785428 4.400969 3.879551 5.151219 6.123204 5.426054 5.041301 2.862989 3.865924 2.882580 3.120379 4.434654 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.9253,.233,.2626;-.9986,1.5149,-.445;-.7166,1.395,-1.5075;-2.2323,-.2742,.714;-2.075,-1.1205,1.396;-2.6701,.5196,1.3377;-.0465,-.6974,-.3497;-.06,-.6501,-1.4524;-.1812,2.6249,.212;.9022,2.4608,.12;-.4281,3.5923,-.253;-.4338,2.6894,1.2804;-3.2242,-.6425,-.3885;-4.1813,-.95,.0585;-3.4242,.214,-1.0495;-2.8677,-1.4725,-1.0159;-.1587,-2.14,.1142;-1.1041,-2.5787,-.2316;.658,-2.7294,-.3176;-.1065,-2.2126,1.2096;-2.0472,1.8499,-.4658;1.888,-.1415,-.0026; 1.9256340 0.8898388 0.6515082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2113,.1762,-.0172;1.3343,-.4616,.6836;1.4817,.0857,1.6245;-.6132,-.6853,-.8715;-1.2246,-.0422,-1.5144;.0731,-1.2155,-1.5526;-.2576,1.3258,.5972;-.0264,1.3946,1.6676;2.6052,-.3907,-.164;2.8838,.6569,-.3454;3.4497,-.9116,.313;2.4171,-.8647,-1.1391;-1.4924,-1.689,-.1331;-2.0671,-2.2911,-.8529;-.889,-2.3821,.4704;-2.2042,-1.1939,.5434;-1.6629,1.7944,.2961;-2.3854,1.0528,.6693;-1.8448,2.7404,.8177;-1.8372,1.9564,-.7751;1.1249,-1.5058,.9672;1.0104,2.9469,-.0119; 0.000000 1.469392 0.000000 2.077881 1.098466 0.000000 1.466904 2.502215 3.348650 0.000000 2.085888 3.399224 4.146477 1.095681 0.000000 2.076920 2.675766 3.711038 1.102707 1.749847 0.000000 1.385202 2.395075 2.370376 2.515518 2.695385 3.345028 0.000000 2.092689 2.503023 1.997398 3.334241 3.691180 4.146346 1.097236 0.000000 2.464488 1.529280 2.165166 3.308353 4.075777 3.003365 3.423645 3.669765 0.000000 2.735146 2.170489 2.484507 3.782456 4.328267 3.586578 3.347289 3.614627 1.099101 0.000000 3.432146 2.194265 2.566623 4.238053 5.093494 3.869665 4.339444 4.385961 1.100929 1.792769 0.000000 2.684709 2.158033 3.068490 3.047321 3.752192 2.405921 3.868703 4.353425 1.100379 1.778510 1.782390 0.000000 2.528877 3.188064 3.883883 1.525079 2.165978 2.165615 3.338707 3.860081 4.298483 4.969875 5.022720 4.120138 0.000000 3.460846 4.156631 4.937760 2.166365 2.490962 2.495388 4.296387 4.909351 5.090857 5.784475 5.804968 4.714307 1.100419 0.000000 2.827243 2.945598 3.611406 2.180831 3.086531 2.525657 3.763338 4.054665 4.071537 4.912734 4.583801 3.977800 1.099388 1.774092 0.000000 2.833103 3.616228 4.048810 2.189134 2.553533 3.095129 3.184520 3.564719 4.927094 5.486689 5.665660 4.929062 1.099750 1.781068 1.773922 0.000000 2.495860 3.771356 3.817539 2.934973 2.615928 3.935865 1.511683 2.172355 4.816966 4.730542 5.784605 5.077109 3.513899 4.263213 4.251146 3.047037 0.000000 2.825327 4.016198 4.099133 2.921607 2.704595 4.015741 2.146434 2.584258 5.261570 5.380591 6.167193 5.478216 2.993135 3.687830 3.751955 2.257565 1.100544 0.000000 3.391057 4.514106 4.331765 4.013160 3.683221 4.994568 2.137466 2.416603 5.528953 5.296473 6.451580 5.915137 4.544005 5.306276 5.222434 3.960265 1.095469 1.778305 0.000000 2.817728 4.246500 4.502560 2.913053 2.217292 3.783489 2.185363 3.092102 5.061318 4.915372 6.112311 5.117615 3.717519 4.254436 4.612203 3.434773 1.097236 1.789697 1.775254 0.000000 2.152417 1.102052 1.758457 2.659904 3.717543 2.745907 3.172684 3.198140 2.171239 3.081218 2.487096 2.552844 2.845105 3.757478 2.251778 3.370469 4.371915 4.354021 5.183752 4.878123 0.000000 2.883560 3.493762 3.329634 4.070284 4.023323 4.536282 2.146338 2.511005 3.702132 2.977363 4.576409 4.216330 5.269725 6.133089 5.677822 5.271472 2.927386 3.947502 2.980346 3.110006 4.560449 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.9301,.1429,.0035;-1.1286,1.4059,-.7207;-.5207,1.3546,-1.6341;-2.0538,-.342,.8122;-1.6788,-1.1245,1.4813;-2.3585,.4879,1.4712;.0271,-.6855,-.5588;.2175,-.5013,-1.6236;-.6812,2.5912,.1359;.3902,2.5104,.3676;-.8717,3.5552,-.3606;-1.235,2.5804,1.0867;-3.2564,-.8486,.023;-4.0469,-1.1849,.7108;-3.6829,-.0568,-.6092;-2.9935,-1.6911,-.6332;-.0087,-2.1635,-.2433;-.9292,-2.6048,-.6545;.8472,-2.6528,-.7209;.0373,-2.3701,.8333;-2.1692,1.5498,-1.054;1.9461,-.017,.1321; 1.8887427 0.8498967 0.6385766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1655,.1669,.128;1.3303,-.4427,.7859;1.5783,.2184,1.6223;-.5433,-.6469,-.8507;-1.1264,.023,-1.4935;.2126,-1.1084,-1.5083;-.2773,1.3455,.645;.044,1.534,1.6706;2.5147,-.4855,-.1818;2.7392,.5368,-.5143;3.4157,-.9305,.2653;2.2484,-1.0754,-1.0728;-1.4429,-1.7213,-.2532;-1.9436,-2.284,-1.0549;-.8681,-2.4417,.3465;-2.2151,-1.2857,.3969;-1.6871,1.8009,.3721;-2.3917,1.0809,.818;-1.8471,2.7785,.8412;-1.9134,1.8996,-.6964;1.1138,-1.4374,1.2106;.9799,2.9718,-.2035; 0.000000 1.470170 0.000000 2.057116 1.094607 0.000000 1.456809 2.496093 3.371264 0.000000 2.078184 3.383527 4.130598 1.096393 0.000000 2.075102 2.637402 3.664197 1.103109 1.753110 0.000000 1.361045 2.408720 2.380852 2.505473 2.653890 3.301267 0.000000 2.064833 2.518891 2.021655 3.384989 3.696567 4.137202 1.091180 0.000000 2.457723 1.530006 2.151042 3.134428 3.903453 2.728984 3.439621 3.689713 0.000000 2.678368 2.152901 2.452366 3.505592 4.020713 3.174701 3.331224 3.610046 1.098226 0.000000 3.433206 2.203979 2.556810 4.123002 4.963194 3.665667 4.354524 4.406427 1.099854 1.793970 0.000000 2.706269 2.167503 3.063798 2.833089 3.573927 2.082099 3.897528 4.381217 1.101345 1.775468 1.781648 0.000000 2.509430 3.225711 4.050602 1.523405 2.163639 2.166093 3.401533 4.063064 4.146688 4.760007 4.949764 3.836002 0.000000 3.442947 4.182972 5.082615 2.163930 2.486434 2.497341 4.340418 5.094682 4.886015 5.493442 5.683013 4.362748 1.100063 0.000000 2.814377 3.003693 3.832595 2.181794 3.086646 2.527099 3.844603 4.288500 3.943276 4.756651 4.543284 3.687021 1.099542 1.773568 0.000000 2.801708 3.665007 4.260755 2.181691 2.543983 3.091185 3.277208 3.831014 4.831828 5.357024 5.643541 4.703997 1.099364 1.782723 1.775744 0.000000 2.482251 3.782836 3.837933 2.965694 2.637385 3.950834 1.506454 2.180349 4.815513 4.687819 5.788763 5.084204 3.585593 4.334583 4.321016 3.131586 0.000000 2.801911 4.021937 4.141415 3.030978 2.839622 4.121624 2.137905 2.620026 5.246506 5.328916 6.170624 5.454886 3.146450 3.877064 3.866868 2.410329 1.101677 0.000000 3.373457 4.525042 4.347152 4.036893 3.682873 4.987152 2.134641 2.411044 5.543106 5.281808 6.464179 5.940567 4.648617 5.406849 5.334257 4.105019 1.096125 1.782946 0.000000 2.829075 4.266794 4.516015 2.895857 2.185534 3.771968 2.187045 3.093148 5.055854 4.851537 6.110107 5.129662 3.678166 4.199068 4.585572 3.381237 1.096604 1.786713 1.772304 0.000000 2.155229 1.102963 1.768288 2.760379 3.803105 2.883214 3.162162 3.191404 2.192525 3.084563 2.539477 2.575329 2.959742 3.898336 2.384001 3.430316 4.362855 4.334116 5.165038 4.892452 0.000000 2.939494 3.572190 3.357459 3.979141 3.846515 4.351910 2.223769 2.540766 3.782686 3.020070 4.623889 4.329514 5.281775 6.074068 5.746595 5.356752 2.968965 3.998259 3.020070 3.124643 4.632282 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.9575,.0733,-.1579;-1.2045,1.3545,-.8353;-.4965,1.3903,-1.6694;-1.9445,-.3581,.8231;-1.4727,-1.0996,1.4785;-2.1723,.5078,1.4674;.0465,-.6964,-.6598;.3235,-.4575,-1.6878;-.9095,2.5151,.1171;.1329,2.4416,.4549;-1.0753,3.4993,-.3449;-1.5547,2.4421,1.0066;-3.2294,-.9201,.2283;-3.9154,-1.2267,1.0317;-3.7521,-.1715,-.3844;-3.0311,-1.7941,-.4085;.0771,-2.1735,-.3655;-.813,-2.6483,-.8084;.9696,-2.6141,-.8248;.1023,-2.4033,.7064;-2.2176,1.4264,-1.2652;1.9617,.0533,.1859; 1.8695227 0.8326854 0.6391804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1204,.1244,.289;1.3571,-.4873,.8027;1.6679,.1574,1.6323;-.5226,-.5902,-.78;-1.0874,.1211,-1.4005;.2406,-1.023,-1.4438;-.3018,1.3218,.6794;.0864,1.6085,1.651;2.5202,-.513,-.1919;2.7124,.5145,-.517;3.4315,-.9203,.2626;2.3056,-1.1102,-1.0922;-1.4556,-1.6821,-.2758;-1.9346,-2.1844,-1.1277;-.9159,-2.4467,.3036;-2.2416,-1.2536,.363;-1.7056,1.7476,.3724;-2.4069,1.0571,.8711;-1.8816,2.7631,.7516;-1.9324,1.7458,-.7007;1.1086,-1.4849,1.2006;.9215,3.0311,-.3769; 0.000000 1.472142 0.000000 2.049407 1.095697 0.000000 1.437685 2.459360 3.343092 0.000000 2.076863 3.346550 4.097650 1.100014 0.000000 2.081759 2.565216 3.590715 1.100195 1.753347 0.000000 1.328320 2.457561 2.478547 2.415464 2.526862 3.209414 0.000000 2.014604 2.593535 2.146385 3.333891 3.591892 4.065248 1.084784 0.000000 2.529167 1.530680 2.122280 3.100071 3.857133 2.650273 3.477012 3.717627 0.000000 2.742338 2.140641 2.416286 3.428546 3.920942 3.054947 3.341967 3.576737 1.094741 0.000000 3.472052 2.186897 2.479546 4.102493 4.926493 3.619952 4.374703 4.417250 1.096745 1.784251 0.000000 2.864781 2.208713 3.071929 2.892468 3.622606 2.096515 3.981425 4.454349 1.101443 1.770914 1.771758 0.000000 2.463024 3.240669 4.096471 1.522164 2.156891 2.162416 3.356681 4.113223 4.145027 4.717639 4.975336 3.891044 0.000000 3.400110 4.176307 5.106821 2.157775 2.471315 2.486020 4.269090 5.117777 4.849172 5.408488 5.685543 4.374245 1.098841 0.000000 2.772133 3.042178 3.901669 2.185227 3.086550 2.533386 3.836650 4.389179 3.973886 4.754694 4.607756 3.756644 1.100685 1.776253 0.000000 2.735602 3.705517 4.345824 2.168257 2.516317 3.078801 3.239710 3.907735 4.850911 5.333199 5.683738 4.776481 1.099708 1.784013 1.784475 0.000000 2.444632 3.815724 3.936547 2.862346 2.484161 3.842210 1.498792 2.205771 4.825644 4.672363 5.789622 5.138296 3.499364 4.214642 4.268524 3.048687 0.000000 2.756111 4.069030 4.241747 2.998409 2.788843 4.085948 2.130338 2.669984 5.279394 5.331883 6.194118 5.546113 3.118269 3.837398 3.849876 2.371684 1.103297 0.000000 3.344331 4.588673 4.490366 3.929018 3.498910 4.863899 2.139672 2.452498 5.567654 5.269735 6.483423 5.994506 4.582223 5.292642 5.317415 4.051485 1.098158 1.789062 0.000000 2.796901 4.250559 4.574685 2.729647 1.960489 3.597249 2.177950 3.102373 5.018650 4.808740 6.066881 5.125473 3.486940 3.953350 4.429339 3.197459 1.096846 1.780546 1.773860 0.000000 2.096933 1.102410 1.787889 2.717271 3.763892 2.821269 3.184054 3.288922 2.208257 3.085477 2.567969 2.613407 2.965395 3.894982 2.414159 3.461018 4.365152 4.350718 5.214194 4.826989 0.000000 3.087721 3.736290 3.584927 3.919427 3.681250 4.247042 2.352431 2.614022 3.892399 3.091948 4.724649 4.424685 5.279714 5.993521 5.817666 5.376920 3.018412 4.066029 3.033544 3.146650 4.787212 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.0392,.0388,-.3105;-1.3362,1.3852,-.8263;-.6764,1.5081,-1.6924;-1.84,-.3839,.8062;-1.2679,-1.106,1.4072;-2.0266,.4735,1.4699;-.0129,-.6841,-.745;.3143,-.3954,-1.7381;-1.01,2.5275,.1389;.0476,2.4509,.4113;-1.1908,3.5075,-.3191;-1.5956,2.4861,1.0709;-3.1601,-1.0083,.3765;-3.7248,-1.3302,1.2625;-3.7879,-.2961,-.1804;-2.9822,-1.8863,-.2614;.0511,-2.1464,-.4227;-.8216,-2.6509,-.8713;.966,-2.5841,-.8438;.0457,-2.3517,.6547;-2.3832,1.3988,-1.1714;2.0059,.0675,.2003; 1.8184795 0.8124186 0.6279596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.0924,.1075,.29;1.3299,-.4563,.8387;1.6252,.1877,1.6781;-.5134,-.6094,-.8209;-1.0539,.097,-1.4655;.2842,-1.0298,-1.449;-.2866,1.324,.6553;.1991,1.6636,1.5702;2.4851,-.507,-.1577;2.6855,.506,-.5337;3.3877,-.8908,.3356;2.2816,-1.1591,-1.0198;-1.4468,-1.7236,-.3598;-1.8782,-2.2345,-1.2322;-.9115,-2.4755,.2391;-2.2702,-1.3223,.2478;-1.7004,1.785,.473;-2.3598,1.1216,1.0565;-1.8084,2.8091,.8484;-2.0307,1.7696,-.572;1.0981,-1.4516,1.2485;.8775,2.9857,-.5979; 0.000000 1.466421 0.000000 2.069465 1.098417 0.000000 1.454289 2.485051 3.384348 0.000000 2.096661 3.361266 4.131341 1.098504 0.000000 2.086729 2.579906 3.613753 1.098892 1.749453 0.000000 1.325509 2.411671 2.447883 2.443049 2.567497 3.208459 0.000000 2.017891 2.511519 2.055099 3.375148 3.638694 4.046902 1.090140 0.000000 2.510664 1.526419 2.143007 3.072702 3.820971 2.604713 3.419949 3.594889 0.000000 2.749862 2.155716 2.473422 3.399923 3.875355 2.993695 3.303960 3.456693 1.098957 0.000000 3.443517 2.162495 2.464146 4.078633 4.893606 3.582661 4.302068 4.268030 1.097834 1.788768 0.000000 2.848284 2.203128 3.086046 2.855499 3.591932 2.047024 3.945557 4.360364 1.099934 1.780995 1.769913 0.000000 2.478743 3.279116 4.152490 1.524910 2.166078 2.159717 3.415340 4.231718 4.120792 4.698634 4.954743 3.828212 0.000000 3.418340 4.212201 5.158540 2.161671 2.483944 2.484883 4.331127 5.231066 4.814288 5.368931 5.656268 4.301815 1.099169 0.000000 2.771659 3.075815 3.949433 2.182791 3.089376 2.523865 3.872987 4.487490 3.945822 4.735500 4.582991 3.676111 1.100268 1.776929 0.000000 2.761841 3.749680 4.415863 2.176420 2.535669 3.080638 3.332211 4.094135 4.841756 5.339717 5.675045 4.727877 1.099265 1.782219 1.782198 0.000000 2.462035 3.786808 3.881104 2.969214 2.650519 3.944124 1.498203 2.197014 4.813514 4.678196 5.750427 5.172307 3.615033 4.369859 4.339252 3.167107 0.000000 2.762059 4.018832 4.139844 3.151194 3.019258 4.230496 2.121350 2.665662 5.253569 5.325666 6.132121 5.572728 3.306785 4.090643 3.962929 2.575738 1.102447 0.000000 3.350169 4.529020 4.398816 4.018669 3.644044 4.939083 2.135135 2.421463 5.517569 5.235446 6.399348 5.997109 4.704931 5.456344 5.394719 4.200276 1.096078 1.787481 0.000000 2.830733 4.270617 4.574984 2.832595 2.133082 3.736926 2.178667 3.093937 5.074166 4.882672 6.104101 5.231985 3.548043 4.061005 4.464467 3.207664 1.096066 1.783331 1.774130 0.000000 2.088257 1.101063 1.774751 2.754734 3.794097 2.849006 3.158038 3.258234 2.189432 3.086806 2.527913 2.575186 3.022735 3.952850 2.470942 3.516186 4.348388 4.314506 5.173148 4.845554 0.000000 3.112782 3.757136 3.683494 3.861274 3.581593 4.147396 2.384730 2.628499 3.870101 3.069559 4.711664 4.396525 5.257131 5.936945 5.807464 5.402096 3.038794 4.085618 3.055669 3.152353 4.811227 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.063,.0112,-.3423;-1.3616,1.3386,-.8894;-.7504,1.4516,-1.795;-1.7932,-.3799,.853;-1.179,-1.0646,1.4536;-1.945,.508,1.4824;-.0157,-.6606,-.7994;.3403,-.2899,-1.7607;-1.0342,2.4896,.0582;.0289,2.443,.3328;-1.2346,3.4492,-.436;-1.6289,2.4679,.9833;-3.1395,-1.0208,.5336;-3.6519,-1.2978,1.4658;-3.7944,-.3292,-.0171;-3.0103,-1.9286,-.0726;.1054,-2.1405,-.6002;-.7514,-2.6284,-1.0935;1.0314,-2.5028,-1.0614;.1125,-2.4374,.4548;-2.4185,1.3496,-1.1979;1.9922,.0849,.2492; 1.7835902 0.8063464 0.6365333 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.112,.088,.2711;1.3516,-.4783,.8118;1.5985,.0677,1.7333;-.5472,-.6353,-.8206;-1.0689,.0881,-1.4601;.2349,-1.0818,-1.4494;-.2742,1.3158,.6472;.2085,1.6748,1.5604;2.5367,-.4387,-.1424;2.7522,.5921,-.4593;3.4165,-.8387,.3823;2.3778,-1.058,-1.0364;-1.5094,-1.7156,-.3341;-1.9576,-2.2331,-1.1944;-.9897,-2.467,.278;-2.3227,-1.2855,.2678;-1.6895,1.7744,.4563;-2.3423,1.1234,1.0593;-1.7956,2.8051,.8098;-2.0184,1.7287,-.589;1.1414,-1.5166,1.1103;.8718,2.9872,-.629; 0.000000 1.466226 0.000000 2.085276 1.099210 0.000000 1.466103 2.509014 3.408959 0.000000 2.095533 3.367649 4.160908 1.097379 0.000000 2.084087 2.593132 3.648353 1.098369 1.751689 0.000000 1.340877 2.426691 2.498823 2.456740 2.565038 3.225358 0.000000 2.046870 2.550115 2.131888 3.402473 3.643155 4.081452 1.093504 0.000000 2.515465 1.521954 2.157531 3.163743 3.874788 2.724003 3.406232 3.575892 0.000000 2.785346 2.173240 2.532534 3.538798 3.981953 3.181024 3.302518 3.423709 1.099779 0.000000 3.433780 2.139613 2.439672 4.147211 4.936760 3.679221 4.281665 4.242300 1.099673 1.787994 0.000000 2.855982 2.192014 3.089657 2.963279 3.656832 2.182474 3.937251 4.349424 1.099117 1.787743 1.771904 0.000000 2.499677 3.321127 4.136884 1.526351 2.171485 2.165245 3.417353 4.246840 4.247168 4.847960 5.054377 4.004530 0.000000 3.437764 4.249132 5.148873 2.163772 2.499675 2.489485 4.338188 5.249055 4.952284 5.541125 5.771538 4.494594 1.099398 0.000000 2.782464 3.118034 3.904083 2.181309 3.091235 2.530299 3.867554 4.498383 4.089792 4.889155 4.698600 3.879847 1.099693 1.777428 0.000000 2.795377 3.801075 4.399389 2.181647 2.538544 3.087263 3.332723 4.103810 4.949617 5.459688 5.757650 4.883340 1.099373 1.780191 1.781260 0.000000 2.474530 3.801188 3.918435 2.956603 2.627010 3.936011 1.499955 2.197966 4.807957 4.686586 5.736220 5.176179 3.582921 4.342409 4.302438 3.130391 0.000000 2.777870 4.033774 4.135000 3.138300 3.006752 4.218730 2.117527 2.657343 5.261957 5.342432 6.121360 5.606161 3.270334 4.061144 3.915454 2.535653 1.101623 0.000000 3.363321 4.548180 4.457168 4.006630 3.614270 4.933038 2.135305 2.420182 5.495276 5.214447 6.373877 5.979085 4.672028 5.424659 5.359861 4.159919 1.094860 1.785892 0.000000 2.823132 4.264981 4.608029 2.793992 2.086169 3.703558 2.177391 3.095404 5.064181 4.905790 6.088741 5.224193 3.491096 4.008300 4.406165 3.148379 1.096761 1.785559 1.779017 0.000000 2.083002 1.100702 1.762742 2.712330 3.750633 2.750088 3.200102 3.355350 2.162897 3.083081 2.483094 2.519451 3.025336 3.927899 2.477414 3.572514 4.389990 4.371244 5.233911 4.837773 0.000000 3.129335 3.783581 3.825177 3.895220 3.586365 4.199428 2.394930 2.637357 3.839955 3.049698 4.704817 4.335567 5.279602 5.964651 5.834101 5.409734 3.034662 4.081028 3.036247 3.152587 4.835530 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.0786,.06,-.3242;-1.3591,1.4023,-.8431;-.8704,1.4944,-1.8234;-1.8259,-.3832,.8567;-1.1979,-1.0731,1.4345;-1.9839,.4909,1.5028;-.0408,-.6348,-.8124;.3305,-.2663,-1.7726;-.9111,2.5397,.0636;.1684,2.4798,.2656;-1.1235,3.4913,-.4449;-1.4502,2.5516,1.0213;-3.1647,-1.0318,.5151;-3.6848,-1.3259,1.438;-3.8172,-.3363,-.0326;-3.0275,-1.9315,-.1016;.0531,-2.12,-.6246;-.8059,-2.5826,-1.1362;.9768,-2.4931,-1.0789;.0368,-2.4215,.4298;-2.4424,1.4693,-1.0261;1.998,.04,.2475; 1.7599636 0.8039673 0.6306324 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1018,.0653,.2924;1.3457,-.4961,.8207;1.561,.0121,1.7704;-.5388,-.6395,-.8252;-1.0198,.1035,-1.4727;.2571,-1.0997,-1.4264;-.2647,1.2904,.6396;.2912,1.7009,1.4848;2.5429,-.4069,-.1136;2.7456,.6314,-.4121;3.4199,-.7959,.4254;2.4136,-1.0202,-1.0161;-1.5365,-1.6949,-.3648;-1.9603,-2.2116,-1.2376;-1.0514,-2.4476,.2732;-2.364,-1.2442,.2015;-1.6833,1.7542,.5034;-2.3001,1.1381,1.1773;-1.7602,2.8014,.8109;-2.0729,1.6562,-.5171;1.1508,-1.5499,1.0739;.8088,2.9498,-.815; 0.000000 1.463458 0.000000 2.077633 1.098340 0.000000 1.468340 2.506222 3.401557 0.000000 2.091645 3.348923 4.145662 1.096651 0.000000 2.082177 2.568847 3.627026 1.098499 1.755138 0.000000 1.325051 2.411996 2.499152 2.438291 2.537896 3.202077 0.000000 2.032964 2.525755 2.132062 3.391528 3.607998 4.039755 1.091766 0.000000 2.519259 1.521208 2.165427 3.171295 3.847152 2.725437 3.366094 3.473837 0.000000 2.794032 2.179619 2.559335 3.545866 3.947447 3.196589 3.256136 3.281191 1.099214 0.000000 3.430592 2.132635 2.432528 4.154448 4.911494 3.677544 4.239635 4.140591 1.100456 1.786984 0.000000 2.869570 2.188315 3.091385 2.982891 3.641329 2.196553 3.905500 4.261771 1.098746 1.789607 1.772244 0.000000 2.492813 3.339149 4.131225 1.523566 2.174506 2.167507 3.396815 4.277027 4.285220 4.873426 5.098806 4.059807 0.000000 3.431781 4.255544 5.137306 2.159219 2.509807 2.487735 4.320038 5.271443 4.979844 5.559650 5.806540 4.538631 1.099228 0.000000 2.764974 3.139243 3.887965 2.176876 3.091505 2.533345 3.837444 4.525548 4.151307 4.936379 4.769047 3.963098 1.099522 1.778874 0.000000 2.793410 3.834763 4.409661 2.179714 2.534910 3.088861 3.320110 4.167797 4.987765 5.477464 5.805530 4.935345 1.099398 1.780369 1.782207 0.000000 2.466429 3.786714 3.894269 2.967240 2.658903 3.953957 1.498677 2.205644 4.786567 4.659818 5.705349 5.175864 3.559694 4.339892 4.255253 3.089427 0.000000 2.775457 4.011225 4.065432 3.205002 3.119602 4.280931 2.110741 2.669533 5.244807 5.314361 6.084723 5.629167 3.314695 4.143345 3.903063 2.575175 1.101892 0.000000 3.349937 4.529911 4.441957 4.001037 3.611326 4.928862 2.132826 2.423580 5.446476 5.148479 6.318389 5.946601 4.652874 5.419057 5.323880 4.135549 1.094168 1.786723 0.000000 2.813439 4.255470 4.597876 2.778257 2.105520 3.721713 2.177445 3.098171 5.071931 4.927405 6.088639 5.247874 3.397217 3.935947 4.302270 3.002231 1.096647 1.786288 1.781185 0.000000 2.078465 1.101201 1.758706 2.700028 3.732353 2.693073 3.203027 3.387471 2.157429 3.083784 2.477423 2.498626 3.051612 3.931898 2.509352 3.634340 4.390240 4.375473 5.241817 4.816888 0.000000 3.169600 3.851968 3.984964 3.833916 3.446452 4.132386 2.453960 2.667785 3.842663 3.047675 4.731420 4.286710 5.222659 5.872485 5.811778 5.356241 3.062389 4.113017 3.043895 3.172745 4.892014 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.1111,.0632,-.3527;-1.4278,1.4085,-.8339;-1.0399,1.4934,-1.858;-1.7645,-.3856,.8834;-1.0686,-1.0369,1.4258;-1.9146,.4981,1.5183;-.084,-.5942,-.871;.3103,-.1552,-1.7896;-.9014,2.5443,.0302;.1888,2.4833,.1571;-1.1446,3.4914,-.4745;-1.3763,2.5688,1.0207;-3.0911,-1.0902,.6289;-3.5504,-1.375,1.5861;-3.7938,-.4327,.0971;-2.9523,-2.0023,.031;.0343,-2.0837,-.7553;-.8129,-2.5275,-1.3026;.9684,-2.4166,-1.2178;.0074,-2.4392,.2817;-2.5237,1.4808,-.9139;1.9968,.0324,.269; 1.7190085 0.8034012 0.6365665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.114,.0486,.2787;1.3567,-.5253,.7937;1.5275,-.1011,1.7927;-.5502,-.6679,-.8206;-.9943,.0763,-1.4929;.2376,-1.1753,-1.3952;-.2581,1.2654,.6351;.3026,1.6798,1.4757;2.5772,-.3426,-.0978;2.7791,.7162,-.3056;3.4474,-.7687,.4247;2.4674,-.8791,-1.0506;-1.5858,-1.6687,-.3319;-2.0117,-2.2106,-1.1881;-1.1328,-2.4049,.3475;-2.4077,-1.168,.1994;-1.6733,1.7326,.4869;-2.2911,1.1304,1.1731;-1.7469,2.7855,.775;-2.0626,1.6137,-.5312;1.1778,-1.6013,.9477;.8136,2.9618,-.8436; 0.000000 1.462515 0.000000 2.076688 1.098669 0.000000 1.470745 2.502572 3.386413 0.000000 2.089863 3.334305 4.145584 1.096826 0.000000 2.077256 2.542875 3.602824 1.099117 1.758844 0.000000 1.321393 2.416419 2.528915 2.437696 2.546426 3.213195 0.000000 2.032030 2.537398 2.184547 3.392956 3.614596 4.049365 1.092062 0.000000 2.522325 1.522409 2.175819 3.226251 3.857029 2.801817 3.340824 3.426260 0.000000 2.808928 2.184697 2.576310 3.642123 4.007123 3.350213 3.226587 3.199143 1.097657 0.000000 3.435293 2.136945 2.450165 4.188318 4.911183 3.712183 4.232298 4.121820 1.100898 1.784618 0.000000 2.857661 2.181831 3.094058 3.033670 3.618177 2.275614 3.855950 4.197146 1.098973 1.787996 1.774618 0.000000 2.492175 3.351545 4.082160 1.520805 2.177809 2.167650 3.362548 4.248001 4.375353 4.973976 5.168745 4.191464 0.000000 3.431341 4.256113 5.085438 2.156618 2.521572 2.484774 4.299107 5.252359 5.073089 5.683017 5.872188 4.674844 1.099208 0.000000 2.752931 3.151133 3.804368 2.172832 3.092415 2.535118 3.784049 4.474120 4.267925 5.046815 4.864287 4.152597 1.099543 1.780058 0.000000 2.800884 3.864840 4.377510 2.177349 2.531796 3.088710 3.275983 4.133317 5.061458 5.541449 5.873035 5.041056 1.099288 1.780222 1.782534 0.000000 2.464517 3.791240 3.913192 2.955298 2.669063 3.955963 1.497769 2.210186 4.766017 4.635214 5.699357 5.131299 3.499559 4.297623 4.175065 3.005923 0.000000 2.784699 4.023883 4.059811 3.199964 3.146489 4.278592 2.107355 2.668472 5.242589 5.297643 6.090754 5.623691 3.255316 4.100718 3.810734 2.498827 1.102423 0.000000 3.346642 4.538073 4.482178 3.988043 3.612390 4.933119 2.132376 2.431910 5.407777 5.092580 6.303659 5.875541 4.592485 5.374529 5.244115 4.049470 1.094068 1.787246 0.000000 2.800575 4.245303 4.607621 2.752652 2.104679 3.716957 2.176737 3.102648 5.053936 4.929342 6.078664 5.196571 3.322819 3.880697 4.217402 2.896699 1.096462 1.786261 1.782979 0.000000 2.073978 1.101643 1.757014 2.642765 3.672708 2.560174 3.221395 3.436609 2.153105 3.083143 2.473478 2.485565 3.046212 3.886635 2.518842 3.688270 4.410964 4.421105 5.275234 4.798331 0.000000 3.199367 3.890414 4.103760 3.877528 3.466360 4.213230 2.492553 2.698845 3.819021 3.032374 4.739409 4.186859 5.240225 5.903802 5.831690 5.340361 3.076634 4.130420 3.034292 3.191758 4.915618 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.1292,.1018,-.3336;-1.4355,1.4592,-.7838;-1.1577,1.5261,-1.8447;-1.797,-.365,.8908;-1.0923,-.9994,1.4422;-1.9742,.5205,1.5172;-.1318,-.5732,-.8773;.266,-.13,-1.7927;-.7897,2.5753,.0256;.3043,2.4874,.0463;-1.0548,3.5345,-.4451;-1.1659,2.5976,1.0579;-3.1026,-1.0925,.6097;-3.5835,-1.3723,1.5577;-3.7986,-.4515,.0496;-2.9333,-2.0098,.028;-.0345,-2.0636,-.7651;-.8855,-2.4906,-1.3208;.8972,-2.4086,-1.2234;-.0764,-2.4221,.2702;-2.5307,1.573,-.7493;2.0125,-.0088,.2613; 1.7119661 0.7979893 0.6297460 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1279,.0161,.2726;1.3731,-.5689,.7696;1.499,-.246,1.8122;-.5515,-.7077,-.8124;-.9307,.037,-1.5254;.2222,-1.2841,-1.3394;-.2519,1.2095,.6431;.3365,1.6458,1.452;2.6053,-.2558,-.0693;2.7832,.8234,-.1447;3.4821,-.7258,.4004;2.5056,-.6668,-1.0843;-1.6515,-1.6203,-.3027;-2.0758,-2.1924,-1.1395;-1.258,-2.3332,.4363;-2.4632,-1.0469,.1665;-1.6557,1.6895,.4772;-2.2749,1.1316,1.2006;-1.7139,2.7573,.7087;-2.0549,1.5171,-.5292;1.219,-1.6589,.8038;.8145,2.976,-.9232; 0.000000 1.462769 0.000000 2.078186 1.098710 0.000000 1.470662 2.495170 3.362471 0.000000 2.086625 3.307781 4.137998 1.098511 0.000000 2.073234 2.506752 3.555338 1.099368 1.763299 0.000000 1.306022 2.412347 2.559496 2.425716 2.556953 3.220797 0.000000 2.022372 2.538676 2.249428 3.384482 3.613665 4.048338 1.091223 0.000000 2.515633 1.523191 2.182642 3.274400 3.835272 2.889580 3.289128 3.328295 0.000000 2.806508 2.182426 2.573403 3.729616 4.039499 3.525247 3.159371 3.035126 1.096377 0.000000 3.437667 2.146852 2.481150 4.212015 4.874773 3.737039 4.212753 4.077359 1.100122 1.784846 0.000000 2.821622 2.174677 3.095178 3.069474 3.535332 2.379105 3.756191 4.060299 1.099613 1.783437 1.777983 0.000000 2.484974 3.376850 4.035700 1.517483 2.182038 2.167670 3.295634 4.206888 4.476232 5.065872 5.258177 4.336133 0.000000 3.424600 4.263187 5.027910 2.152852 2.535809 2.479058 4.251740 5.221705 5.177656 5.804654 5.950816 4.829057 1.098924 0.000000 2.732575 3.185322 3.721605 2.168174 3.094130 2.538711 3.688644 4.405246 4.415460 5.160724 5.005362 4.387963 1.099678 1.781001 0.000000 2.802656 3.912666 4.364461 2.174386 2.527011 3.087970 3.195020 4.091554 5.135257 5.578452 5.958550 5.137930 1.098978 1.779896 1.783287 0.000000 2.454214 3.789373 3.934542 2.937505 2.695653 3.958407 1.492806 2.218319 4.715792 4.565110 5.677708 5.030629 3.400451 4.226048 4.042593 2.869925 0.000000 2.806844 4.047805 4.063719 3.225677 3.230408 4.303768 2.099775 2.673338 5.230020 5.242941 6.101855 5.595365 3.197024 4.069931 3.690934 2.418743 1.103641 0.000000 3.331114 4.538370 4.534354 3.958684 3.606168 4.927104 2.130096 2.447896 5.323486 4.969107 6.263024 5.722260 4.493323 5.295869 5.118161 3.914968 1.094125 1.788723 0.000000 2.767750 4.217734 4.606624 2.700021 2.108734 3.699789 2.172504 3.108144 5.007207 4.902656 6.045919 5.086880 3.171304 3.759403 4.048755 2.687851 1.096322 1.785811 1.785175 0.000000 2.068437 1.101334 1.758222 2.579104 3.594824 2.393248 3.227581 3.481311 2.157020 3.083538 2.480931 2.490917 3.076651 3.862242 2.593328 3.786746 4.425213 4.489013 5.302245 4.752102 0.000000 3.265329 3.967848 4.281612 3.930381 3.470762 4.321176 2.590599 2.763988 3.792147 3.019109 4.750872 4.019447 5.252848 5.925625 5.859333 5.302309 3.117371 4.178123 3.017304 3.243071 4.962699 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.167,.1537,-.3156;-1.4616,1.5292,-.7165;-1.3279,1.5939,-1.8051;-1.8253,-.33,.9073;-1.0933,-.9275,1.4675;-2.0439,.5567,1.5193;-.227,-.5345,-.9059;.19,-.0662,-1.7989;-.6541,2.5943,.014;.4242,2.4581,-.1301;-.9396,3.5833,-.3742;-.8686,2.5806,1.0924;-3.0935,-1.1104,.6148;-3.5861,-1.384,1.5583;-3.7968,-.5073,.0225;-2.8771,-2.0346,.061;-.1409,-2.0214,-.8047;-.9821,-2.4335,-1.3882;.7995,-2.3705,-1.2416;-.2178,-2.3894,.2252;-2.5352,1.69,-.5305;2.0411,-.0625,.2536; 1.7008403 0.7859357 0.6207796 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1272,.004,.2725;1.3753,-.5827,.7658;1.4992,-.2687,1.8111;-.5513,-.7249,-.8055;-.9188,.0161,-1.5301;.2189,-1.3158,-1.3209;-.2626,1.1816,.6614;.3284,1.6157,1.4687;2.5987,-.2339,-.0721;2.7553,.8506,-.1108;3.4888,-.7079,.3651;2.4882,-.6031,-1.1026;-1.66,-1.6234,-.291;-2.0794,-2.2048,-1.1236;-1.2755,-2.3281,.4608;-2.4728,-1.0399,.1626;-1.6478,1.6909,.4662;-2.2911,1.1567,1.1879;-1.6867,2.7628,.6832;-2.0368,1.5134,-.5431;1.2236,-1.6728,.7829;.8653,3.0107,-.9155; 0.000000 1.464705 0.000000 2.079383 1.098410 0.000000 1.467572 2.490209 3.355445 0.000000 2.084195 3.300495 4.134200 1.099692 0.000000 2.071039 2.495866 3.541905 1.099065 1.764111 0.000000 1.299975 2.409653 2.555143 2.422799 2.567476 3.224650 0.000000 2.017177 2.534432 2.244780 3.379984 3.620387 4.048173 1.090576 0.000000 2.506716 1.523327 2.180980 3.271318 3.815969 2.897178 3.275495 3.309071 0.000000 2.787503 2.174194 2.554227 3.728043 4.026177 3.548396 3.132605 2.994991 1.096475 0.000000 3.437369 2.154771 2.498484 4.206295 4.852156 3.728893 4.210806 4.075005 1.099110 1.787046 0.000000 2.798887 2.174855 3.095090 3.056447 3.489192 2.388642 3.723431 4.024907 1.100168 1.779995 1.779381 0.000000 2.481930 3.378290 4.029152 1.516941 2.184647 2.164586 3.275302 4.188278 4.484968 5.064331 5.270517 4.348249 0.000000 3.420091 4.258657 5.016676 2.150880 2.538601 2.472102 4.237288 5.207062 5.184081 5.808209 5.954972 4.840360 1.098727 0.000000 2.727942 3.188420 3.709854 2.167502 3.096167 2.536207 3.658413 4.375126 4.436081 5.165039 5.033123 4.425512 1.099835 1.780971 0.000000 2.803964 3.921893 4.369099 2.174591 2.528946 3.085838 3.173178 4.074900 5.140573 5.566142 5.974310 5.138475 1.098626 1.779368 1.783823 0.000000 2.456427 3.794547 3.943621 2.942091 2.705899 3.964683 1.488761 2.217167 4.693408 4.519544 5.670054 4.983058 3.399706 4.229679 4.036205 2.868819 0.000000 2.831096 4.080017 4.097119 3.246696 3.251414 4.325200 2.095883 2.674164 5.237561 5.219782 6.128721 5.584397 3.211585 4.085018 3.701891 2.430895 1.104504 0.000000 3.327142 4.535987 4.540004 3.958453 3.610063 4.927708 2.128083 2.448089 5.283517 4.900778 6.239596 5.652280 4.493127 5.300510 5.112298 3.917844 1.094311 1.788735 0.000000 2.761610 4.213023 4.606621 2.699212 2.113291 3.701003 2.169958 3.106687 4.976236 4.856933 6.024209 5.026782 3.169416 3.763506 4.042865 2.684740 1.096146 1.785563 1.785262 0.000000 2.067409 1.100690 1.761961 2.563556 3.576692 2.358641 3.220392 3.476493 2.166169 3.084175 2.497317 2.509703 3.077467 3.850692 2.603576 3.801196 4.433938 4.530266 5.306036 4.747675 0.000000 3.316090 3.999983 4.311661 3.996751 3.539610 4.393303 2.665427 2.813992 3.774111 2.980878 4.727680 3.965975 5.314327 5.993018 5.914397 5.358477 3.157048 4.221903 3.021544 3.286724 4.994822 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.1886,.1648,-.3091;-1.4551,1.5478,-.7111;-1.3279,1.6071,-1.8005;-1.8642,-.2992,.9083;-1.1427,-.8976,1.4834;-2.0828,.595,1.5088;-.283,-.5481,-.9104;.1437,-.088,-1.8025;-.5971,2.5798,.0097;.4698,2.4009,-.1688;-.8557,3.5858,-.3498;-.7747,2.5504,1.095;-3.1376,-1.0673,.6092;-3.645,-1.3205,1.5503;-3.8253,-.4628,-.0001;-2.9268,-2.0022,.0719;-.1881,-2.0282,-.782;-1.0213,-2.4556,-1.3678;.7583,-2.3807,-1.2033;-.2749,-2.3801,.2525;-2.5216,1.7322,-.5105;2.0714,-.0785,.2475; 1.7139600 0.7682611 0.6099850 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1206,-.0055,.2784;1.3763,-.5864,.7806;1.5282,-.2113,1.8007;-.5451,-.7413,-.7965;-.9253,-.0127,-1.528;.2258,-1.3279,-1.3136;-.3048,1.1281,.723;.2804,1.5586,1.5367;2.5601,-.2346,-.1081;2.6706,.8571,-.1585;3.48,-.6818,.2886;2.4141,-.6033,-1.1351;-1.6452,-1.6541,-.2822;-2.0559,-2.2355,-1.1186;-1.2538,-2.3599,.4651;-2.4656,-1.0827,.1729;-1.6389,1.7047,.4447;-2.3531,1.217,1.133;-1.6307,2.779,.652;-1.9832,1.5383,-.5825;1.2183,-1.6719,.8486;1.0135,3.1228,-.8282; 0.000000 1.471829 0.000000 2.083527 1.097420 0.000000 1.462909 2.490637 3.365325 0.000000 2.087293 3.309945 4.139917 1.100208 0.000000 2.072277 2.501896 3.555609 1.098082 1.760902 0.000000 1.289887 2.401805 2.513001 2.421091 2.598695 3.234436 0.000000 2.013838 2.524621 2.181595 3.378672 3.648928 4.057061 1.090800 0.000000 2.480507 1.521494 2.169925 3.220771 3.770033 2.845696 3.279492 3.334366 0.000000 2.727191 2.154269 2.506937 3.647379 3.944921 3.476526 3.115018 3.013128 1.098442 0.000000 3.426826 2.162634 2.513442 4.169294 4.811879 3.684394 4.217733 4.100640 1.097093 1.795375 0.000000 2.759634 2.178852 3.091491 2.981788 3.413928 2.312129 3.720608 4.045437 1.100946 1.775534 1.780196 0.000000 2.479965 3.376267 4.060928 1.519159 2.182787 2.161216 3.247772 4.163907 4.441873 4.994813 5.247802 4.279028 0.000000 3.414910 4.255202 5.046390 2.149108 2.527234 2.463297 4.215677 5.186948 5.131537 5.729436 5.919540 4.758763 1.098295 0.000000 2.732537 3.187834 3.760351 2.171050 3.096686 2.533342 3.623982 4.342451 4.403561 5.112639 5.025566 4.370343 1.099878 1.779580 0.000000 2.803570 3.921200 4.400006 2.178172 2.531889 3.084355 3.140024 4.046898 5.104510 5.500330 5.960258 5.074694 1.098429 1.778913 1.784619 0.000000 2.459334 3.801697 3.942096 2.952960 2.711055 3.970567 1.479775 2.212994 4.658072 4.433261 5.650037 4.924386 3.436554 4.259438 4.082809 2.920130 0.000000 2.888688 4.157515 4.189362 3.290489 3.260647 4.371932 2.090895 2.686082 5.271373 5.199576 6.192296 5.584360 3.278325 4.132562 3.801163 2.494698 1.105366 0.000000 3.310632 4.514876 4.498887 3.958458 3.611512 4.917007 2.118620 2.433977 5.217480 4.780349 6.182951 5.567272 4.530471 5.334855 5.156045 3.979890 1.094140 1.786910 0.000000 2.747837 4.202189 4.590275 2.703817 2.102061 3.691816 2.165579 3.100838 4.899997 4.722505 5.961106 4.922280 3.224230 3.812347 4.101814 2.770000 1.096040 1.784086 1.785345 0.000000 2.075299 1.099057 1.770851 2.585012 3.605020 2.403917 3.189927 3.433591 2.186648 3.085331 2.531624 2.550856 3.078819 3.861153 2.594609 3.791462 4.441631 4.602405 5.288291 4.754282 0.000000 3.436378 4.059347 4.276961 4.166820 3.752309 4.545951 2.850113 2.928673 3.766027 2.885851 4.669754 3.992546 5.494199 6.182025 6.072358 5.549169 3.265961 4.337389 3.049763 3.398772 5.083631 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.2306,.164,-.3031;-1.4272,1.553,-.7484;-1.2018,1.5901,-1.8217;-1.9547,-.2343,.904;-1.2853,-.8558,1.5174;-2.1481,.6789,1.4823;-.4016,-.6125,-.9143;.0572,-.1916,-1.81;-.5491,2.5265,.0237;.5071,2.2573,-.1131;-.718,3.5522,-.3272;-.7654,2.4927,1.1027;-3.2599,-.9462,.5913;-3.7951,-1.1522,1.5279;-3.9069,-.3216,-.0419;-3.0869,-1.9021,.0786;-.2736,-2.0689,-.6859;-1.084,-2.5592,-1.2557;.688,-2.4228,-1.0698;-.37,-2.3581,.3669;-2.4966,1.7759,-.6281;2.1547,-.0868,.2312; 1.7559589 0.7216254 0.5818733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1146,-.0026,.2863;1.3791,-.5713,.7877;1.5561,-.151,1.786;-.5387,-.743,-.7944;-.931,-.0229,-1.5262;.2408,-1.3179,-1.3106;-.334,1.117,.7529;.2384,1.5451,1.5783;2.5433,-.2591,-.1403;2.6477,.8304,-.2448;3.4698,-.6844,.2657;2.388,-.6798,-1.1453;-1.629,-1.6726,-.2828;-2.0401,-2.2465,-1.1241;-1.228,-2.3847,.453;-2.4509,-1.113,.1842;-1.6504,1.715,.4386;-2.3983,1.238,1.0972;-1.6287,2.787,.6562;-1.9632,1.5635,-.6008;1.2149,-1.6517,.9046;1.0859,3.2011,-.7485; 0.000000 1.474402 0.000000 2.085443 1.097547 0.000000 1.463898 2.492126 3.376009 0.000000 2.092616 3.315384 4.144047 1.099063 0.000000 2.072694 2.501189 3.560981 1.097535 1.759750 0.000000 1.293169 2.405481 2.499539 2.428024 2.617227 3.242949 0.000000 2.019839 2.530873 2.157797 3.386567 3.669339 4.067203 1.091928 0.000000 2.479236 1.521201 2.167214 3.187648 3.748042 2.791483 3.312182 3.394288 0.000000 2.718968 2.154117 2.505735 3.595989 3.895869 3.397731 3.157285 3.104697 1.099468 0.000000 3.423894 2.157876 2.501638 4.146784 4.797521 3.648653 4.236961 4.139531 1.097327 1.797534 0.000000 2.770672 2.183151 3.092598 2.948369 3.404801 2.246130 3.773716 4.121738 1.100527 1.777383 1.777990 0.000000 2.480518 3.377520 4.091508 1.521405 2.180536 2.162916 3.245163 4.159849 4.407578 4.955502 5.222603 4.226820 0.000000 3.415729 4.260553 5.078667 2.150227 2.517189 2.469714 4.212664 5.183696 5.091714 5.675952 5.893301 4.697149 1.098251 0.000000 2.739508 3.193343 3.810239 2.174044 3.095754 2.530888 3.626413 4.342825 4.369553 5.083804 4.999547 4.305412 1.099718 1.779272 0.000000 2.797380 3.914961 4.421287 2.179734 2.534566 3.085735 3.126847 4.030051 5.077126 5.473326 5.936827 5.036938 1.098569 1.779164 1.784740 0.000000 2.467481 3.811433 3.947035 2.966113 2.719981 3.979285 1.479595 2.212534 4.671136 4.441103 5.657200 4.955047 3.463634 4.276410 4.121493 2.950112 0.000000 2.917394 4.199802 4.247510 3.310653 3.259589 4.392569 2.096286 2.697801 5.309662 5.237332 6.230756 5.622769 3.311745 4.147793 3.861212 2.522557 1.104844 0.000000 3.310262 4.510292 4.477881 3.969040 3.625656 4.920741 2.115343 2.424624 5.226782 4.788336 6.180510 5.603422 4.557406 5.354938 5.191259 4.013589 1.094090 1.785014 0.000000 2.748974 4.201964 4.584972 2.717799 2.106748 3.696459 2.164728 3.097729 4.882914 4.682413 5.943229 4.925639 3.268805 3.846556 4.152070 2.831556 1.095992 1.782819 1.785782 0.000000 2.076641 1.098995 1.773552 2.605291 3.628595 2.442766 3.176091 3.409796 2.189890 3.087814 2.535418 2.553933 3.081922 3.881292 2.590177 3.774604 4.445413 4.630634 5.277309 4.764868 0.000000 3.503979 4.083748 4.228589 4.265828 3.881639 4.631613 2.934941 2.978967 3.803582 2.883308 4.670045 4.112743 5.598256 6.292028 6.164344 5.656001 3.332359 4.404508 3.084378 3.464165 5.128223 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.252,.1514,-.3059;-1.4095,1.5387,-.7798;-1.1067,1.5626,-1.8344;-2.0054,-.2057,.8974;-1.3684,-.8319,1.5376;-2.1878,.7231,1.453;-.4428,-.6604,-.9045;.0314,-.2704,-1.8074;-.5756,2.5114,.0404;.4841,2.2236,-.0147;-.7048,3.5311,-.3438;-.8702,2.5078,1.1007;-3.3228,-.894,.5727;-3.8729,-1.0817,1.5045;-3.9501,-.2623,-.073;-3.1622,-1.8574,.0697;-.304,-2.1053,-.6174;-1.1046,-2.6321,-1.167;.6629,-2.462,-.9847;-.3996,-2.3515,.4463;-2.4836,1.7673,-.7354;2.2045,-.0781,.2211; 1.7689832 0.6965056 0.5646721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1144,0,.29;1.3862,-.5567,.7891;1.5732,-.118,1.7775;-.5392,-.7404,-.798;-.929,-.0192,-1.5285;.2435,-1.3135,-1.3099;-.3489,1.1047,.7704;.2283,1.5469,1.5857;2.5454,-.2733,-.1532;2.6537,.8111,-.3006;3.4689,-.6799,.2804;2.4006,-.7438,-1.1367;-1.6326,-1.6701,-.2906;-2.0491,-2.2343,-1.1359;-1.233,-2.39,.4378;-2.4505,-1.1107,.1836;-1.6632,1.7021,.4446;-2.4174,1.2416,1.106;-1.6315,2.7764,.6495;-1.9702,1.5381,-.5948;1.2268,-1.6352,.9316;1.1101,3.261,-.7252; 0.000000 1.475284 0.000000 2.086782 1.097445 0.000000 1.469388 2.501916 3.388614 0.000000 2.096633 3.319626 4.147294 1.097981 0.000000 2.074040 2.506825 3.567810 1.096815 1.760004 0.000000 1.290630 2.402314 2.490720 2.429064 2.623830 3.244405 0.000000 2.021041 2.529895 2.148795 3.391555 3.672891 4.070197 1.092444 0.000000 2.486164 1.520531 2.167218 3.185667 3.745300 2.778271 3.336030 3.421414 0.000000 2.730342 2.159873 2.519802 3.584490 3.877143 3.367719 3.201407 3.159505 1.099760 0.000000 3.422783 2.147545 2.480125 4.151082 4.801041 3.651574 4.242753 4.142992 1.098253 1.795904 0.000000 2.795669 2.184727 3.093397 2.959236 3.429948 2.237834 3.822826 4.168693 1.099854 1.783430 1.775842 0.000000 2.485617 3.393865 4.118645 1.522303 2.180071 2.164611 3.236196 4.163213 4.407424 4.952613 5.228015 4.223833 0.000000 3.421440 4.280328 5.107632 2.150834 2.513092 2.476718 4.204007 5.185673 5.091252 5.664670 5.905175 4.692762 1.098326 0.000000 2.747624 3.216278 3.851171 2.174869 3.095061 2.528491 3.620074 4.353369 4.371038 5.089076 5.005769 4.288681 1.099356 1.779565 0.000000 2.797137 3.923519 4.440346 2.180392 2.537277 3.086938 3.109555 4.025546 5.076827 5.475494 5.935940 5.041010 1.098544 1.778924 1.784227 0.000000 2.465936 3.810465 3.945088 2.961957 2.719379 3.975863 1.480008 2.214504 4.687443 4.470433 5.660375 4.999756 3.451550 4.259390 4.114650 2.932609 0.000000 2.935562 4.219212 4.269006 3.328902 3.278098 4.409728 2.100019 2.706096 5.339512 5.280171 6.246859 5.673219 3.323367 4.152616 3.877874 2.526997 1.103820 0.000000 3.299359 4.498398 4.463188 3.956798 3.612859 4.907365 2.110527 2.418078 5.233738 4.809186 6.172277 5.642739 4.544795 5.335686 5.186054 3.999728 1.094124 1.783695 0.000000 2.737566 4.191526 4.574544 2.698254 2.093109 3.680134 2.163421 3.096515 4.885416 4.689941 5.938855 4.960323 3.240211 3.811846 4.127918 2.802320 1.096159 1.783507 1.787897 0.000000 2.079140 1.099439 1.771278 2.628824 3.648338 2.468679 3.164740 3.398567 2.184032 3.088462 2.522682 2.539780 3.109822 3.919809 2.619954 3.789097 4.441462 4.646135 5.264160 4.756087 0.000000 3.557537 4.116336 4.230328 4.328503 3.944930 4.692410 3.002554 3.009402 3.857305 2.926581 4.701688 4.227603 5.659192 6.351972 6.227058 5.711041 3.389649 4.458108 3.105042 3.531802 5.170190 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.2689,.1516,-.3073;-1.4065,1.5395,-.7881;-1.0744,1.5609,-1.8339;-2.0303,-.1989,.8996;-1.3972,-.8215,1.5454;-2.2126,.735,1.4451;-.4779,-.6729,-.9076;.0193,-.2884,-1.8011;-.6028,2.5199,.0515;.4595,2.2352,.0482;-.7149,3.5287,-.3677;-.95,2.5492,1.0947;-3.3473,-.8891,.5733;-3.8966,-1.08,1.505;-3.9756,-.2578,-.0713;-3.185,-1.8512,.0685;-.3421,-2.1145,-.6016;-1.1273,-2.6541,-1.1591;.634,-2.4663,-.9489;-.4551,-2.3459,.4639;-2.4805,1.7743,-.7781;2.2423,-.0795,.2165; 1.7606393 0.6792522 0.5523422 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.114,.0067,.2862;1.3873,-.5442,.7841;1.58,-.0891,1.7639;-.5416,-.7368,-.8018;-.9367,-.0152,-1.528;.2431,-1.3043,-1.3165;-.3552,1.112,.7701;.2115,1.5492,1.5956;2.547,-.2905,-.1658;2.6613,.787,-.3514;3.4673,-.6801,.291;2.4102,-.8023,-1.1291;-1.6273,-1.6726,-.2906;-2.0447,-2.2367,-1.1355;-1.2204,-2.3919,.4343;-2.4464,-1.1193,.1889;-1.6749,1.702,.4431;-2.4272,1.2409,1.105;-1.6461,2.7767,.6472;-1.9788,1.5356,-.5968;1.2307,-1.6204,.9486;1.1334,3.2903,-.6696; 0.000000 1.473933 0.000000 2.083718 1.097402 0.000000 1.471875 2.504533 3.391698 0.000000 2.096603 3.320560 4.144357 1.097325 0.000000 2.074684 2.509895 3.571172 1.096756 1.760231 0.000000 1.294639 2.404045 2.485045 2.433886 2.624888 3.248223 0.000000 2.025651 2.534398 2.141308 3.397118 3.677283 4.077277 1.092563 0.000000 2.492355 1.520387 2.167810 3.184809 3.750594 2.767632 3.356439 3.455635 0.000000 2.739335 2.164380 2.532093 3.575367 3.869485 3.339526 3.234645 3.220798 1.099287 0.000000 3.422943 2.142055 2.465948 4.155620 4.811037 3.656426 4.248932 4.156020 1.098903 1.792994 0.000000 2.815976 2.184759 3.093093 2.970582 3.461178 2.232316 3.862492 4.217518 1.099344 1.787026 1.774596 0.000000 2.486959 3.393502 4.124954 1.521745 2.180598 2.164860 3.239969 4.161586 4.398892 4.944194 5.222897 4.214438 0.000000 3.422646 4.281153 5.114464 2.149528 2.513341 2.477179 4.207127 5.184845 5.080546 5.648368 5.902635 4.680145 1.098350 0.000000 2.748796 3.215031 3.861748 2.174372 3.095081 2.527864 3.624730 4.350985 4.355365 5.078396 4.992584 4.260522 1.099251 1.779849 0.000000 2.798782 3.921991 4.444532 2.180839 2.538932 3.087759 3.112820 4.020447 5.074107 5.478541 5.930922 5.042209 1.098651 1.778790 1.784000 0.000000 2.469565 3.812897 3.942950 2.963392 2.716399 3.976546 1.482051 2.215846 4.707917 4.502292 5.669208 5.042853 3.453767 4.259367 4.119041 2.935934 0.000000 2.941374 4.223726 4.273285 3.332101 3.276032 4.412834 2.102824 2.701547 5.357486 5.312260 6.252917 5.706667 3.328132 4.154571 3.886356 2.531890 1.103071 0.000000 3.301752 4.499856 4.457377 3.957835 3.609659 4.907196 2.110183 2.420158 5.258395 4.848720 6.182583 5.693658 4.547147 5.335883 5.190508 4.003725 1.094336 1.782815 0.000000 2.738107 4.190803 4.569247 2.696523 2.087594 3.676957 2.164270 3.099107 4.899286 4.706506 5.946286 5.001190 3.241862 3.811104 4.130761 2.807923 1.096133 1.784416 1.788511 0.000000 2.081591 1.099901 1.769641 2.642999 3.661583 2.491152 3.164325 3.391698 2.177846 3.087386 2.513791 2.525276 3.115490 3.930865 2.620619 3.788022 4.442515 4.646712 5.263236 4.759116 0.000000 3.568525 4.108596 4.188271 4.363520 3.993496 4.724549 3.005563 3.002048 3.882500 2.949956 4.704696 4.311635 5.691645 6.392557 6.248644 5.744224 3.412712 4.475090 3.118155 3.573506 5.171292 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.2681,.1472,-.3036;-1.3883,1.5314,-.7956;-1.0223,1.5441,-1.8301;-2.0522,-.1935,.8945;-1.4327,-.8185,1.55;-2.2335,.7447,1.4329;-.4727,-.6895,-.8896;.0293,-.3207,-1.7872;-.6207,2.5264,.0602;.4412,2.2469,.1131;-.7119,3.5235,-.3925;-1.0215,2.5862,1.0822;-3.3696,-.8727,.5498;-3.9336,-1.0565,1.4742;-3.9826,-.2375,-.1053;-3.2093,-1.8377,.0497;-.3545,-2.1317,-.5694;-1.1327,-2.6708,-1.1354;.6252,-2.4915,-.8986;-.4852,-2.3516,.4965;-2.4613,1.7711,-.8255;2.2559,-.0767,.2115; 1.7630281 0.6734951 0.5469624 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1137,.0066,.2873;1.3882,-.5424,.7834;1.5821,-.0864,1.7625;-.5424,-.7368,-.8013;-.9354,-.0139,-1.5274;.2426,-1.3049,-1.3149;-.3584,1.1073,.7726;.2093,1.5476,1.5954;2.546,-.2903,-.1693;2.657,.7862,-.3612;3.468,-.6738,.2894;2.41,-.8092,-1.1289;-1.6289,-1.6703,-.2896;-2.0452,-2.2363,-1.1338;-1.2232,-2.3878,.4377;-2.4487,-1.1156,.1872;-1.6759,1.6971,.4402;-2.4275,1.2415,1.1068;-1.6454,2.7732,.6365;-1.9807,1.5227,-.5981;1.233,-1.6186,.9491;1.1479,3.3007,-.651; 0.000000 1.473744 0.000000 2.083553 1.097333 0.000000 1.472473 2.505276 3.392616 0.000000 2.096233 3.319394 4.143276 1.097377 0.000000 2.074553 2.509342 3.570652 1.096702 1.760568 0.000000 1.292294 2.402546 2.484033 2.431476 2.623016 3.246213 0.000000 2.023611 2.533188 2.140646 3.395286 3.674328 4.075272 1.092296 0.000000 2.492553 1.520413 2.168512 3.183843 3.747130 2.765370 3.357944 3.457153 0.000000 2.738091 2.164551 2.535170 3.570642 3.860797 3.333392 3.237468 3.224788 1.099113 0.000000 3.422638 2.141687 2.464042 4.156543 4.808984 3.657205 4.248165 4.154391 1.098906 1.792386 0.000000 2.818533 2.184494 3.093178 2.971362 3.461651 2.231083 3.866832 4.221240 1.099319 1.787621 1.774607 0.000000 2.486241 3.395082 4.126813 1.521180 2.181064 2.165119 3.233893 4.157805 4.398730 4.940560 5.225598 4.214124 0.000000 3.422094 4.281722 5.115459 2.148837 2.515112 2.476791 4.202374 5.181647 5.078973 5.642986 5.904403 4.678161 1.098339 0.000000 2.746467 3.216334 3.862851 2.173660 3.095193 2.528538 3.616137 4.345110 4.356055 5.076355 4.996762 4.259901 1.099240 1.779941 0.000000 2.799087 3.925005 4.448376 2.180544 2.538460 3.087976 3.107032 4.017539 5.074930 5.475943 5.934025 5.043082 1.098660 1.778763 1.784089 0.000000 2.466498 3.810713 3.942566 2.958041 2.710557 3.971515 1.481249 2.216051 4.705856 4.499526 5.665951 5.043550 3.445916 4.252736 4.109927 2.927897 0.000000 2.941832 4.224549 4.274423 3.332972 3.277439 4.413500 2.100275 2.699157 5.358244 5.311784 6.252505 5.710100 3.326666 4.154789 3.882058 2.530273 1.103144 0.000000 3.297070 4.496420 4.456747 3.950221 3.599213 4.899347 2.109558 2.421158 5.253777 4.842976 6.176513 5.691762 4.539066 5.328175 5.182121 3.996276 1.094316 1.782990 0.000000 2.732968 4.186035 4.566787 2.686191 2.077862 3.667778 2.164113 3.099748 4.895097 4.701830 5.941454 4.999785 3.227172 3.797606 4.115724 2.792236 1.096056 1.784753 1.788915 0.000000 2.081337 1.099869 1.769477 2.644532 3.661977 2.491001 3.161367 3.389714 2.176929 3.086708 2.514547 2.521567 3.118904 3.932735 2.624195 3.793175 4.440058 4.648084 5.260329 4.752850 0.000000 3.577900 4.109080 4.181645 4.379596 4.011800 4.740386 3.017682 3.000169 3.883510 2.946829 4.697185 4.325720 5.705477 6.409940 6.258350 5.756898 3.425786 4.484861 3.120663 3.598932 5.173652 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.2708,.1488,-.3032;-1.3801,1.5333,-.7961;-1.0081,1.5438,-1.8284;-2.0616,-.1873,.8925;-1.4459,-.8127,1.5513;-2.2417,.7529,1.4277;-.4818,-.6932,-.8852;.0293,-.328,-1.7788;-.6138,2.5249,.0649;.4453,2.2381,.1293;-.6925,3.521,-.3923;-1.0256,2.5911,1.082;-3.3787,-.8628,.5421;-3.9491,-1.041,1.4636;-3.9851,-.2276,-.1191;-3.219,-1.8303,.0466;-.3701,-2.1333,-.5573;-1.1435,-2.6712,-1.1313;.6122,-2.4968,-.8741;-.5144,-2.3492,.5076;-2.4516,1.7789,-.8324;2.2629,-.08,.2087; 1.7672627 0.6705809 0.5447654 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1149,.0064,.2841;1.3892,-.5429,.7794;1.582,-.0876,1.7588;-.5423,-.7393,-.803;-.9301,-.0169,-1.5325;.2414,-1.3127,-1.3128;-.3608,1.1043,.7695;.2093,1.5503,1.5868;2.5481,-.2889,-.172;2.6543,.7875,-.3662;3.4714,-.6652,.2898;2.4164,-.8125,-1.1296;-1.6329,-1.6647,-.2877;-2.0474,-2.2371,-1.1284;-1.2317,-2.3767,.4475;-2.4531,-1.1036,.1809;-1.6801,1.6887,.438;-2.4232,1.2465,1.1233;-1.6471,2.7684,.6135;-1.9982,1.4937,-.5925;1.2347,-1.6195,.9434;1.1713,3.3186,-.6174; 0.000000 1.473369 0.000000 2.082372 1.097172 0.000000 1.473028 2.504637 3.391272 0.000000 2.095850 3.316716 4.141118 1.097523 0.000000 2.075071 2.507458 3.568362 1.096660 1.760573 0.000000 1.291192 2.403210 2.484721 2.429940 2.623030 3.246526 0.000000 2.022289 2.534824 2.143990 3.393916 3.672106 4.074947 1.091768 0.000000 2.493117 1.520764 2.168367 3.186153 3.744686 2.769582 3.359854 3.456240 0.000000 2.735304 2.164029 2.536035 3.569398 3.854264 3.336052 3.237445 3.220878 1.098924 0.000000 3.423078 2.142552 2.462009 4.160510 4.807755 3.663476 4.248147 4.151117 1.098822 1.791150 0.000000 2.822449 2.184553 3.092703 2.977595 3.463308 2.239347 3.872127 4.222902 1.099345 1.788691 1.774673 0.000000 2.484752 3.395555 4.124447 1.520250 2.181490 2.165070 3.225333 4.152528 4.403018 4.939592 5.233215 4.222783 0.000000 3.421110 4.280211 5.111703 2.148164 2.518225 2.475300 4.196617 5.177826 5.082218 5.642329 5.911012 4.685663 1.098342 0.000000 2.742152 3.215959 3.857106 2.172585 3.095238 2.529990 3.602726 4.335504 4.362332 5.077028 5.007426 4.271200 1.099271 1.779919 0.000000 2.799491 3.928795 4.450215 2.179855 2.536988 3.087819 3.098210 4.013531 5.079349 5.473692 5.941709 5.051146 1.098641 1.778638 1.784251 0.000000 2.464865 3.810055 3.942224 2.954615 2.711847 3.970502 1.480535 2.215575 4.707440 4.499552 5.665727 5.049200 3.431252 4.242664 4.090045 2.908672 0.000000 2.946870 4.225430 4.269155 3.345447 3.298327 4.425337 2.097412 2.690270 5.361801 5.311406 6.252682 5.721642 3.330176 4.164938 3.873478 2.532170 1.103414 0.000000 3.292700 4.495664 4.460463 3.941013 3.588524 4.892050 2.109108 2.424299 5.250116 4.835955 6.172009 5.689808 4.523762 5.315070 5.164542 3.978598 1.094425 1.782839 0.000000 2.728637 4.183744 4.565847 2.674045 2.075200 3.661985 2.165085 3.102456 4.901313 4.711241 5.946067 5.009583 3.194019 3.769487 4.080360 2.747934 1.095863 1.784838 1.789543 0.000000 2.081425 1.099985 1.769861 2.642444 3.658578 2.484245 3.161458 3.393123 2.177099 3.086167 2.518157 2.518980 3.120993 3.930142 2.627286 3.800953 4.437956 4.650435 5.259994 4.743699 0.000000 3.591542 4.112075 4.173359 4.408811 4.047026 4.774592 3.028819 2.984991 3.886853 2.944280 4.688671 4.344949 5.727545 6.441057 6.272565 5.773127 3.449741 4.499366 3.124319 3.657352 5.179283 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.2739,.1526,-.2985;-1.3699,1.5366,-.7947;-.9901,1.5413,-1.8241;-2.0799,-.1754,.89;-1.4721,-.7984,1.5586;-2.2638,.7679,1.4183;-.4899,-.6984,-.8716;.0382,-.3388,-1.7569;-.6021,2.5252,.0688;.4528,2.227,.1454;-.6633,3.5194,-.3952;-1.0249,2.6025,1.0806;-3.3929,-.8495,.5257;-3.978,-1.0177,1.4399;-3.9868,-.218,-.1502;-3.2291,-1.8219,.0414;-.3966,-2.1382,-.5396;-1.1555,-2.6693,-1.1392;.5924,-2.5081,-.8272;-.5761,-2.3552,.5195;-2.4393,1.7903,-.839;2.2743,-.0855,.2042; 1.7729122 0.6659600 0.5408753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1147,.0062,.2817;1.3892,-.5421,.7767;1.5818,-.0875,1.7565;-.5429,-.7425,-.8033;-.929,-.0214,-1.5353;.2404,-1.3181,-1.311;-.3624,1.1032,.7661;.2074,1.5514,1.5822;2.5478,-.2866,-.1749;2.653,.7902,-.3671;3.4721,-.6622,.2855;2.4156,-.8092,-1.1331;-1.6344,-1.6646,-.2852;-2.0474,-2.2418,-1.1235;-1.2347,-2.3727,.4545;-2.4556,-1.101,.1786;-1.6818,1.6858,.4339;-2.4203,1.255,1.1318;-1.6454,2.7679,.5947;-2.0088,1.4768,-.5908;1.2348,-1.6189,.9395;1.1923,3.3287,-.5847; 0.000000 1.473019 0.000000 2.082402 1.097166 0.000000 1.473123 2.503887 3.390607 0.000000 2.095576 3.315170 4.140620 1.097657 0.000000 2.075147 2.506093 3.567024 1.096701 1.760554 0.000000 1.290678 2.403137 2.485754 2.429424 2.623340 3.246649 0.000000 2.021808 2.535351 2.146060 3.393427 3.672005 4.075058 1.091591 0.000000 2.492824 1.520964 2.168669 3.186745 3.742937 2.771109 3.359551 3.455942 0.000000 2.734710 2.163489 2.535293 3.571179 3.854137 3.340186 3.236509 3.218805 1.098894 0.000000 3.423222 2.143408 2.463143 4.160753 4.805785 3.663697 4.248639 4.152091 1.098753 1.790626 0.000000 2.821420 2.184553 3.092853 2.977601 3.459648 2.241053 3.870594 4.221554 1.099387 1.789142 1.774831 0.000000 2.484418 3.395564 4.123152 1.519899 2.181803 2.164989 3.222434 4.149941 4.404799 4.941150 5.235135 4.225337 0.000000 3.420936 4.279020 5.109506 2.148069 2.520088 2.474382 4.195121 5.176215 5.083220 5.644434 5.911441 4.687383 1.098354 0.000000 2.740370 3.215495 3.853556 2.172158 3.095376 2.530813 3.597188 4.330042 4.365223 5.078698 5.010738 4.276655 1.099307 1.779826 0.000000 2.800541 3.930930 4.451737 2.179680 2.536397 3.087773 3.096022 4.012081 5.081572 5.474718 5.944819 5.053148 1.098637 1.778555 1.784313 0.000000 2.464110 3.809411 3.942748 2.953681 2.712699 3.970308 1.480037 2.214855 4.706476 4.498291 5.665474 5.046712 3.427005 4.240896 4.083053 2.903499 0.000000 2.951033 4.226979 4.267274 3.355464 3.311522 4.434839 2.095608 2.682362 5.363407 5.310476 6.253929 5.725073 3.339129 4.177712 3.876158 2.541858 1.103560 0.000000 3.289835 4.494143 4.462983 3.936019 3.581843 4.887069 2.108666 2.426482 5.244558 4.828336 6.168442 5.680874 4.518947 5.311357 5.158810 3.974658 1.094559 1.782545 0.000000 2.726408 4.182335 4.566154 2.668152 2.074179 3.659121 2.165945 3.104681 4.903599 4.717397 5.948359 5.009485 3.178332 3.756769 4.063307 2.727080 1.095796 1.784946 1.790070 0.000000 2.080414 1.099965 1.770065 2.639258 3.654957 2.478716 3.160870 3.394023 2.177379 3.085861 2.519588 2.519060 3.120010 3.926425 2.627084 3.803412 4.436557 4.653591 5.259097 4.737721 0.000000 3.598766 4.107946 4.159795 4.430928 4.077557 4.798633 3.032253 2.970655 3.882794 2.936860 4.677864 4.349629 5.745690 6.466596 6.282992 5.788985 3.463726 4.505232 3.123807 3.698156 5.177264 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.2753,.1543,-.295;-1.3576,1.5375,-.7949;-.9702,1.5375,-1.8214;-2.0961,-.1652,.8858;-1.4981,-.7884,1.5633;-2.2809,.781,1.4086;-.4931,-.7039,-.8585;.0463,-.3508,-1.7393;-.5894,2.5225,.0728;.4628,2.2168,.1567;-.6395,3.5166,-.3927;-1.0192,2.6039,1.0814;-3.4079,-.8341,.5095;-4.0055,-.9934,1.4172;-3.9897,-.2033,-.1777;-3.2437,-1.8105,.0332;-.4132,-2.1429,-.5217;-1.1594,-2.6707,-1.1401;.5808,-2.5172,-.786;-.6196,-2.3594,.5325;-2.425,1.7979,-.8473;2.2809,-.0892,.2005; 1.7806701 0.6630690 0.5384225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1139,.0055,.2795;1.3878,-.5428,.7762;1.5799,-.0899,1.757;-.5429,-.7458,-.803;-.9313,-.0276,-1.5367;.2403,-1.3219,-1.3106;-.3617,1.105,.761;.2085,1.5554,1.5755;2.546,-.2833,-.1746;2.6551,.7956,-.354;3.4696,-.6696,.2778;2.4077,-.792,-1.1395;-1.6333,-1.6689,-.2833;-2.0466,-2.247,-1.1209;-1.2327,-2.3766,.4565;-2.4544,-1.1055,.1809;-1.6812,1.6875,.4304;-2.4162,1.2689,1.1392;-1.6399,2.7715,.5777;-2.0167,1.4669,-.5893;1.2318,-1.6196,.9365;1.2027,3.331,-.5633; 0.000000 1.473103 0.000000 2.083556 1.097208 0.000000 1.472268 2.502528 3.389666 0.000000 2.095730 3.315603 4.142269 1.097780 0.000000 2.075096 2.505644 3.566771 1.096792 1.760452 0.000000 1.291138 2.403351 2.487915 2.429884 2.624214 3.247074 0.000000 2.022631 2.536137 2.149622 3.393761 3.673000 4.075455 1.091562 0.000000 2.490890 1.520807 2.168371 3.185931 3.743314 2.772211 3.355223 3.450749 0.000000 2.735560 2.162118 2.529148 3.578423 3.865106 3.351128 3.231156 3.207226 1.099129 0.000000 3.422895 2.144394 2.468811 4.156203 4.803393 3.657372 4.249905 4.155668 1.098609 1.791469 0.000000 2.812638 2.184562 3.093184 2.970126 3.448389 2.237773 3.857504 4.209312 1.099507 1.788509 1.775164 0.000000 2.484593 3.393807 4.120772 1.520215 2.181213 2.164739 3.225227 4.152597 4.404366 4.946676 5.230017 4.222784 0.000000 3.420836 4.277609 5.107434 2.148347 2.518405 2.474185 4.197093 5.178220 5.083603 5.652540 5.905265 4.685921 1.098339 0.000000 2.742040 3.214317 3.851033 2.172834 3.095364 2.530676 3.601737 4.334732 4.365587 5.082760 5.005671 4.279045 1.099371 1.779660 0.000000 2.800069 3.928559 4.448717 2.179700 2.536095 3.087507 3.098743 4.014579 5.080007 5.477931 5.940800 5.047961 1.098675 1.778680 1.784428 0.000000 2.464664 3.809525 3.943858 2.956028 2.715369 3.972369 1.479754 2.213543 4.703112 4.496048 5.666568 5.033079 3.431836 4.245013 4.088879 2.908843 0.000000 2.955807 4.228937 4.265727 3.367555 3.323588 4.446421 2.095372 2.676048 5.362690 5.307698 6.256352 5.719252 3.356707 4.195964 3.893136 2.560854 1.103593 0.000000 3.288732 4.493386 4.466034 3.934642 3.578780 4.884333 2.108217 2.427126 5.236327 4.818620 6.167473 5.659543 4.523176 5.313749 5.165621 3.981545 1.094749 1.782099 0.000000 2.725778 4.182527 4.567701 2.667155 2.075792 3.659439 2.166345 3.105734 4.904370 4.725627 5.951079 4.998049 3.173933 3.751821 4.059618 2.720685 1.095872 1.785119 1.790527 0.000000 2.078998 1.099817 1.770364 2.634175 3.651084 2.474042 3.161254 3.396512 2.178853 3.086167 2.518733 2.525350 3.114388 3.920981 2.622417 3.797823 4.436097 4.657497 5.259015 4.733607 0.000000 3.599237 4.102962 4.150741 4.441262 4.096485 4.809734 3.025915 2.952197 3.875347 2.929408 4.674494 4.333942 5.755000 6.479326 6.288623 5.797459 3.464814 4.499627 3.113639 3.720156 5.172844 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.2752,.154,-.2921;-1.3513,1.5364,-.7953;-.9603,1.5347,-1.8205;-2.1058,-.1605,.8821;-1.5165,-.7858,1.5655;-2.2912,.7867,1.4031;-.4894,-.7064,-.8481;.0583,-.3559,-1.7249;-.5817,2.5181,.0746;.4713,2.2123,.1514;-.6358,3.5154,-.383;-1.0056,2.5908,1.0865;-3.418,-.8247,.4976;-4.0219,-.9814,1.4016;-3.9935,-.1921,-.1933;-3.2542,-1.8018,.0227;-.4155,-2.1454,-.5112;-1.1484,-2.6731,-1.1454;.5839,-2.5187,-.7568;-.6426,-2.3639,.5384;-2.418,1.7983,-.8511;2.282,-.09,.1986; 1.7882279 0.6622935 0.5377363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1128,.0059,.2761;1.3871,-.5406,.7749;1.5801,-.0844,1.7539;-.5433,-.7496,-.8033;-.9355,-.0355,-1.539;.2403,-1.3255,-1.3105;-.3639,1.1052,.7575;.2051,1.5569,1.5722;2.5436,-.2832,-.1781;2.657,.7961,-.3533;3.4665,-.6767,.2695;2.3997,-.7864,-1.1451;-1.6312,-1.6744,-.2802;-2.0462,-2.2527,-1.1167;-1.228,-2.3818,.4584;-2.4514,-1.1116,.1864;-1.682,1.6897,.4248;-2.4166,1.2832,1.1408;-1.6344,2.775,.5607;-2.0222,1.4597,-.5913;1.2307,-1.6167,.939;1.2179,3.3442,-.5237; 0.000000 1.473443 0.000000 2.084435 1.097211 0.000000 1.471883 2.502115 3.389791 0.000000 2.096497 3.317093 4.144102 1.097683 0.000000 2.075103 2.505919 3.567296 1.096778 1.760284 0.000000 1.291367 2.403118 2.487411 2.430815 2.627181 3.248090 0.000000 2.023350 2.536168 2.148815 3.394566 3.676451 4.076640 1.091544 0.000000 2.489717 1.520554 2.168044 3.183937 3.743970 2.770131 3.355134 3.452260 0.000000 2.737448 2.161593 2.524922 3.582425 3.873413 3.355233 3.233487 3.209064 1.099337 0.000000 3.422416 2.144272 2.472339 4.151446 4.801953 3.650363 4.252682 4.162009 1.098573 1.792322 0.000000 2.806646 2.184504 3.093294 2.962976 3.441226 2.231730 3.851707 4.206033 1.099533 1.788177 1.775158 0.000000 2.484836 3.392429 4.120484 1.520652 2.180448 2.164700 3.226338 4.152663 4.401707 4.949508 5.223405 4.217170 0.000000 3.420889 4.277437 5.108032 2.148548 2.515547 2.475016 4.197450 5.177980 5.081963 5.656715 5.898721 4.681528 1.098329 0.000000 2.744439 3.213808 3.852515 2.173664 3.095182 2.529999 3.604933 4.336760 4.362831 5.084427 4.998100 4.275095 1.099377 1.779614 0.000000 2.798547 3.925030 4.445805 2.179764 2.536318 3.087371 3.098063 4.012240 5.076330 5.479628 5.934393 5.040968 1.098713 1.778869 1.784418 0.000000 2.465483 3.809952 3.944020 2.958850 2.718447 3.974590 1.479746 2.212578 4.702288 4.497862 5.668381 5.025469 3.437477 4.248631 4.096824 2.914725 0.000000 2.962649 4.234152 4.268500 3.379536 3.333817 4.457960 2.095756 2.671048 5.366296 5.311433 6.261877 5.718851 3.373933 4.211422 3.912882 2.578179 1.103460 0.000000 3.286618 4.490912 4.464639 3.933688 3.577200 4.881569 2.107368 2.427101 5.230127 4.813246 6.165862 5.645081 4.528156 5.316120 5.173813 3.989129 1.094878 1.781576 0.000000 2.724774 4.182185 4.567374 2.667039 2.077225 3.659697 2.166783 3.106643 4.904614 4.732024 5.952381 4.990458 3.173630 3.749457 4.060743 2.720359 1.095903 1.785204 1.790972 0.000000 2.078892 1.099750 1.770387 2.633337 3.651393 2.475022 3.159864 3.394778 2.179473 3.086505 2.516095 2.529713 3.111292 3.920210 2.619394 3.791965 4.436243 4.664003 5.257288 4.731525 0.000000 3.606300 4.099576 4.132018 4.465350 4.134079 4.835329 3.025987 2.934787 3.877490 2.931308 4.674692 4.341033 5.776067 6.506277 6.303494 5.815665 3.470826 4.497578 3.104100 3.748938 5.172082 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.2767,.1524,-.2874;-1.3428,1.5335,-.7966;-.9379,1.528,-1.8163;-2.1234,-.1552,.8767;-1.5476,-.7822,1.5697;-2.3113,.794,1.3931;-.4881,-.7122,-.8334;.0697,-.3667,-1.7057;-.5816,2.5145,.0811;.4714,2.21,.1646;-.6352,3.513,-.3739;-1.0122,2.5832,1.0905;-3.4344,-.8141,.4773;-4.0486,-.9687,1.3746;-4.0002,-.1794,-.2197;-3.2687,-1.7916,.0038;-.4187,-2.15,-.4905;-1.1359,-2.6817,-1.1389;.5868,-2.5209,-.7144;-.6674,-2.3664,.5546;-2.4081,1.7972,-.8674;2.289,-.0895,.1946; 1.7978302 0.6590299 0.5350718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1124,.0048,.2763;1.3872,-.5412,.7746;1.5797,-.0863,1.7544;-.5437,-.7511,-.803;-.9359,-.0375,-1.5391;.24,-1.3272,-1.3097;-.3641,1.1045,.7574;.2057,1.5567,1.5713;2.5436,-.2814,-.1778;2.6586,.7985,-.3486;3.4659,-.6783,.2679;2.3985,-.7803,-1.1468;-1.6318,-1.6756,-.2795;-2.048,-2.2531,-1.1159;-1.2284,-2.3838,.4584;-2.4511,-1.1125,.1883;-1.6813,1.6904,.4237;-2.4169,1.2863,1.14;-1.6316,2.7758,.5581;-2.0216,1.4597,-.5921;1.2314,-1.6176,.937;1.2177,3.3459,-.5223; 0.000000 1.473617 0.000000 2.084783 1.097243 0.000000 1.471916 2.502234 3.389841 0.000000 2.096741 3.317199 4.144657 1.097652 0.000000 2.075016 2.505608 3.566948 1.096759 1.760323 0.000000 1.291427 2.403175 2.488033 2.431075 2.627791 3.248200 0.000000 2.023472 2.536124 2.149710 3.394834 3.676938 4.076579 1.091604 0.000000 2.489746 1.520469 2.168075 3.184777 3.744292 2.771517 3.354054 3.450226 0.000000 2.739288 2.161662 2.523816 3.586421 3.877768 3.360336 3.233189 3.205943 1.099334 0.000000 3.422439 2.144031 2.473504 4.150804 4.801267 3.649132 4.252877 4.162210 1.098578 1.792402 0.000000 2.804997 2.184490 3.093436 2.962392 3.438618 2.232666 3.848423 4.202232 1.099543 1.788103 1.775141 0.000000 2.484928 3.393005 4.120241 1.520819 2.180423 2.164840 3.226631 4.153297 4.403216 4.953167 5.223161 4.218739 0.000000 3.421023 4.278469 5.108213 2.148694 2.514821 2.475853 4.197387 5.178315 5.084329 5.661548 5.899011 4.684208 1.098327 0.000000 2.745206 3.215062 3.852725 2.173835 3.095188 2.529542 3.606144 4.338529 4.364950 5.087928 4.998196 4.278167 1.099362 1.779654 0.000000 2.797788 3.924624 4.444446 2.179824 2.536820 3.087455 3.097510 4.011977 5.076603 5.481750 5.933499 5.041048 1.098710 1.778898 1.784365 0.000000 2.465804 3.810303 3.944818 2.959666 2.719203 3.975169 1.479769 2.212562 4.700990 4.497417 5.668247 5.021524 3.439015 4.249207 4.099380 2.916199 0.000000 2.964055 4.236059 4.270192 3.381572 3.335214 4.459892 2.096097 2.671528 5.366640 5.311776 6.263252 5.717418 3.376994 4.213350 3.917440 2.580896 1.103418 0.000000 3.286247 4.490231 4.464919 3.933835 3.577348 4.881233 2.107068 2.426565 5.226877 4.810189 6.164427 5.638665 4.529539 5.316526 5.176261 3.990910 1.094848 1.781582 0.000000 2.724788 4.182210 4.567895 2.667558 2.077748 3.660096 2.166744 3.106541 4.903439 4.732946 5.951756 4.986213 3.174818 3.749566 4.062557 2.722053 1.095900 1.785129 1.790947 0.000000 2.078724 1.099718 1.770398 2.632393 3.650360 2.472776 3.160325 3.395763 2.179427 3.086590 2.514553 2.530911 3.111498 3.920841 2.620502 3.791681 4.437378 4.667376 5.257639 4.731796 0.000000 3.608700 4.101280 4.134668 4.468409 4.137610 4.838809 3.027199 2.934104 3.877427 2.931920 4.676959 4.337063 5.778810 6.508908 6.306723 5.817459 3.469852 4.496208 3.100123 3.749098 5.173670 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.2782,.1525,-.2872;-1.3437,1.534,-.7957;-.9402,1.529,-1.816;-2.1255,-.1555,.8763;-1.5503,-.7823,1.5698;-2.3141,.7937,1.3925;-.4887,-.7116,-.833;.0701,-.3653,-1.7044;-.581,2.514,.0817;.4727,2.2109,.1609;-.6379,3.5134,-.3708;-1.0082,2.5796,1.0927;-3.4362,-.8149,.4759;-4.0502,-.9714,1.373;-4.0024,-.1797,-.2202;-3.2695,-1.7915,.001;-.4173,-2.1493,-.4898;-1.1325,-2.6828,-1.1389;.5894,-2.5179,-.7121;-.6671,-2.3658,.555;-2.409,1.7982,-.865;2.29,-.0896,.1943; 1.7987083 0.6584690 0.5346905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1117,.0036,.2756;1.3873,-.5412,.7737;1.5793,-.0863,1.7536;-.5446,-.7535,-.8031;-.9371,-.0409,-1.5399;.2393,-1.3301,-1.309;-.3653,1.1027,.7572;.2049,1.5555,1.5706;2.5432,-.2801,-.1788;2.6593,.7999,-.3477;3.4655,-.6787,.2656;2.3973,-.7772,-1.1487;-1.6324,-1.6775,-.2778;-2.0504,-2.2547,-1.1136;-1.2282,-2.3858,.4594;-2.4504,-1.1138,.1914;-1.6808,1.691,.4212;-2.4181,1.2923,1.1387;-1.627,2.7767,.5515;-2.0217,1.4577,-.5939;1.233,-1.6179,.9359;1.2213,3.3552,-.5091; 0.000000 1.473805 0.000000 2.084789 1.097249 0.000000 1.472174 2.502640 3.389999 0.000000 2.097070 3.317452 4.144967 1.097591 0.000000 2.075054 2.505551 3.566763 1.096734 1.760415 0.000000 1.291274 2.402924 2.487490 2.431438 2.628933 3.248524 0.000000 2.023361 2.535561 2.148879 3.395163 3.677983 4.076707 1.091655 0.000000 2.489853 1.520414 2.168160 3.185619 3.744621 2.772706 3.353733 3.449294 0.000000 2.740918 2.161921 2.523251 3.589562 3.880997 3.364143 3.234196 3.205380 1.099282 0.000000 3.422508 2.143805 2.474415 4.150660 4.800941 3.648555 4.253183 4.162448 1.098620 1.792336 0.000000 2.803949 2.184327 3.093454 2.962190 3.437036 2.233497 3.846802 4.200270 1.099526 1.788149 1.775072 0.000000 2.484811 3.393425 4.119867 1.520885 2.180520 2.164975 3.225908 4.152639 4.404353 4.955894 5.223126 4.219885 0.000000 3.421137 4.279648 5.108508 2.148832 2.514314 2.477005 4.196585 5.177661 5.086642 5.665506 5.900036 4.686806 1.098331 0.000000 2.745614 3.215889 3.852842 2.173838 3.095200 2.528839 3.605971 4.338440 4.366308 5.090407 4.998177 4.279899 1.099344 1.779758 0.000000 2.796479 3.923655 4.442369 2.179740 2.537486 3.087491 3.095334 4.009736 5.076311 5.482899 5.932353 5.040821 1.098710 1.778947 1.784297 0.000000 2.466085 3.810546 3.944887 2.960649 2.720027 3.975843 1.479769 2.212559 4.699783 4.496839 5.667824 5.018718 3.440636 4.249761 4.102057 2.917575 0.000000 2.967395 4.239776 4.272847 3.386123 3.338525 4.464270 2.096573 2.671276 5.368702 5.313301 6.266050 5.718636 3.382860 4.217709 3.925038 2.586090 1.103346 0.000000 3.284704 4.488184 4.463371 3.933071 3.576209 4.879604 2.106330 2.426050 5.221926 4.805045 6.160780 5.631698 4.530805 5.316656 5.178741 3.993013 1.094835 1.781593 0.000000 2.724231 4.181712 4.567388 2.667374 2.077758 3.659908 2.166812 3.106781 4.902090 4.733336 5.950775 4.982943 3.175053 3.748658 4.063439 2.722734 1.095898 1.785059 1.790998 0.000000 2.079122 1.099718 1.770404 2.632666 3.650418 2.471795 3.160392 3.395602 2.179182 3.086643 2.512970 2.531337 3.112437 3.922584 2.621871 3.791604 4.438952 4.673430 5.257387 4.732064 0.000000 3.616603 4.105432 4.134126 4.481734 4.153906 4.853460 3.032195 2.932066 3.882227 2.936495 4.680663 4.343766 5.790103 6.522267 6.316396 5.826210 3.472371 4.496220 3.093959 3.758300 5.178733 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.2815,.1522,-.2856;-1.3441,1.5339,-.7947;-.9374,1.528,-1.8137;-2.1338,-.1551,.8748;-1.5616,-.7816,1.5711;-2.3246,.7944,1.3893;-.4909,-.7122,-.8289;.0714,-.3659,-1.6982;-.5833,2.5133,.0849;.4706,2.2112,.1656;-.6403,3.5131,-.3668;-1.0123,2.5777,1.0952;-3.4426,-.8147,.4686;-4.06,-.9728,1.3631;-4.0064,-.179,-.2289;-3.2735,-1.7906,-.007;-.4174,-2.1491,-.483;-1.1262,-2.6865,-1.1358;.5921,-2.514,-.6981;-.6732,-2.3649,.5606;-2.4088,1.7994,-.8674;2.2952,-.0894,.1926; 1.8018458 0.6560882 0.5329195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1112,.0023,.2751;1.3869,-.5425,.7728;1.578,-.0895,1.7537;-.5455,-.7553,-.8031;-.9381,-.0429,-1.5401;.2382,-1.3321,-1.3089;-.3653,1.1016,.7562;.2055,1.5549,1.5689;2.543,-.2784,-.1787;2.6586,.8021,-.3448;3.4656,-.6774,.2647;2.3973,-.7732,-1.1497;-1.633,-1.6787,-.2766;-2.0516,-2.2566,-1.1115;-1.2282,-2.3864,.461;-2.4507,-1.1147,.1929;-1.6799,1.6913,.4192;-2.417,1.2979,1.1398;-1.6229,2.7775,.5446;-2.0231,1.4544,-.5942;1.2338,-1.6197,.9326;1.2236,3.3621,-.5011; 0.000000 1.473802 0.000000 2.084770 1.097238 0.000000 1.472331 2.502676 3.389709 0.000000 2.097106 3.317369 4.145115 1.097576 0.000000 2.075046 2.505316 3.566350 1.096757 1.760469 0.000000 1.291173 2.402918 2.488013 2.431493 2.628894 3.248423 0.000000 2.023232 2.535528 2.149884 3.395213 3.677839 4.076497 1.091651 0.000000 2.489681 1.520458 2.168299 3.186947 3.745259 2.774846 3.352211 3.446671 0.000000 2.741008 2.161996 2.523227 3.591929 3.883146 3.367852 3.232088 3.201113 1.099244 0.000000 3.422545 2.144062 2.475042 4.151548 4.801264 3.649742 4.252350 4.160834 1.098615 1.792121 0.000000 2.803144 2.184094 3.093380 2.963214 3.436619 2.235877 3.844463 4.197064 1.099533 1.788222 1.775157 0.000000 2.484468 3.392985 4.118042 1.520746 2.180694 2.165052 3.225547 4.152384 4.405676 4.957535 5.224085 4.222039 0.000000 3.420990 4.279323 5.106868 2.148803 2.514764 2.477310 4.196395 5.177520 5.088650 5.668295 5.901459 4.689834 1.098325 0.000000 2.744947 3.215028 3.849936 2.173620 3.095231 2.528738 3.605311 4.337876 4.367557 5.091500 4.999087 4.282650 1.099349 1.779763 0.000000 2.796047 3.923181 4.440457 2.179635 2.537675 3.087558 3.094855 4.009417 5.076912 5.483447 5.932847 5.042037 1.098719 1.778954 1.784294 0.000000 2.466149 3.810651 3.945419 2.960901 2.719716 3.975826 1.479713 2.212499 4.697989 4.494191 5.666687 5.015929 3.441487 4.250586 4.102918 2.918727 0.000000 2.969584 4.241722 4.273399 3.390126 3.341682 4.468069 2.096467 2.669791 5.368962 5.311533 6.266806 5.719204 3.388385 4.223302 3.930422 2.591953 1.103338 0.000000 3.283510 4.487068 4.463988 3.931597 3.573434 4.877311 2.105894 2.426277 5.216957 4.798400 6.156890 5.624954 4.531286 5.316818 5.179658 3.994740 1.094860 1.781648 0.000000 2.723832 4.181449 4.567688 2.666314 2.076940 3.659068 2.167066 3.107323 4.901467 4.733471 5.950413 4.980981 3.173249 3.746952 4.061628 2.720716 1.095867 1.785079 1.790988 0.000000 2.079323 1.099718 1.770445 2.631734 3.649324 2.469436 3.161365 3.397189 2.179068 3.086588 2.512903 2.531066 3.111928 3.921478 2.621423 3.791830 4.440361 4.678065 5.258045 4.731642 0.000000 3.623284 4.110462 4.138065 4.491546 4.164910 4.864092 3.035701 2.930453 3.885648 2.938984 4.683067 4.347346 5.798362 6.532194 6.323197 5.832984 3.474060 4.495327 3.088310 3.766815 5.184073 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.2845,.1522,-.2844;-1.3464,1.5341,-.7931;-.9399,1.5282,-1.8122;-2.1396,-.1557,.8739;-1.5688,-.7821,1.5714;-2.3318,.7937,1.3881;-.4923,-.7117,-.826;.0724,-.3647,-1.6934;-.5847,2.5125,.0869;.4691,2.2101,.1668;-.6413,3.5129,-.3638;-1.0134,2.576,1.0974;-3.4469,-.8155,.4638;-4.0669,-.9741,1.3564;-4.0088,-.1795,-.2351;-3.2762,-1.7911,-.0118;-.4174,-2.1482,-.4792;-1.1201,-2.6876,-1.1369;.5948,-2.51,-.6876;-.6794,-2.3649,.5625;-2.4109,1.8007,-.8653;2.2993,-.0893,.1914; 1.8043664 0.6542304 0.5315832 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.111,.0021,.2747;1.3867,-.5429,.7725;1.5773,-.0903,1.7537;-.546,-.7557,-.8033;-.939,-.0434,-1.54;.2377,-1.3323,-1.3094;-.3654,1.1013,.7559;.2053,1.5544,1.5687;2.5429,-.2781,-.1787;2.6581,.8024,-.3446;3.4656,-.6767,.265;2.3976,-.7729,-1.1498;-1.6329,-1.6794,-.2761;-2.0519,-2.2574,-1.1107;-1.2276,-2.3869,.4613;-2.4504,-1.1154,.1938;-1.6797,1.6916,.4186;-2.4167,1.2998,1.1401;-1.6215,2.7779,.5425;-2.0235,1.4536,-.5944;1.2337,-1.6202,.9316;1.2249,3.3651,-.4983; 0.000000 1.473785 0.000000 2.084710 1.097231 0.000000 1.472388 2.502697 3.389585 0.000000 2.097104 3.317537 4.145211 1.097562 0.000000 2.075123 2.505534 3.566489 1.096762 1.760468 0.000000 1.291092 2.402810 2.487928 2.431515 2.628848 3.248411 0.000000 2.023156 2.535386 2.149823 3.395224 3.677886 4.076530 1.091652 0.000000 2.489622 1.520493 2.168387 3.187414 3.745966 2.775591 3.351870 3.446147 0.000000 2.740748 2.162048 2.523511 3.592265 3.883781 3.368428 3.231487 3.200368 1.099244 0.000000 3.422516 2.144124 2.474992 4.152079 4.802009 3.650667 4.251930 4.160121 1.098618 1.792049 0.000000 2.803262 2.184067 3.093393 2.963982 3.437693 2.236863 3.844372 4.196774 1.099528 1.788280 1.775171 0.000000 2.484329 3.392471 4.117096 1.520701 2.180700 2.165099 3.225438 4.152064 4.405766 4.957508 5.224209 4.222596 0.000000 3.420927 4.278985 5.106096 2.148791 2.514840 2.477429 4.196322 5.177279 5.089084 5.668646 5.901979 4.690785 1.098327 0.000000 2.744799 3.214267 3.848637 2.173597 3.095236 2.528794 3.605198 4.337463 4.367330 5.091170 4.998888 4.282838 1.099352 1.779754 0.000000 2.795773 3.922494 4.439233 2.179562 2.537639 3.087567 3.094622 4.008900 5.076769 5.483163 5.932655 5.042443 1.098722 1.778977 1.784290 0.000000 2.466138 3.810595 3.945349 2.961017 2.719377 3.975767 1.479682 2.212431 4.697537 4.493256 5.666193 5.015786 3.442115 4.251090 4.103706 2.919545 0.000000 2.970286 4.242219 4.273331 3.391396 3.342286 4.469284 2.096350 2.669042 5.369103 5.310902 6.266865 5.719950 3.390459 4.225243 3.932747 2.594153 1.103340 0.000000 3.283069 4.486595 4.463863 3.931192 3.572463 4.876517 2.105759 2.426376 5.215530 4.796299 6.155434 5.623673 4.531799 5.317160 5.180413 3.995762 1.094863 1.781628 0.000000 2.723670 4.181323 4.567592 2.666060 2.076411 3.658694 2.167150 3.107512 4.901404 4.733247 5.950310 4.981196 3.173248 3.746860 4.061710 2.720889 1.095850 1.785112 1.791007 0.000000 2.079384 1.099718 1.770435 2.631463 3.649134 2.469261 3.161448 3.397315 2.179070 3.086605 2.513140 2.530808 3.111184 3.920763 2.620483 3.791059 4.440628 4.679273 5.258040 4.731434 0.000000 3.625976 4.112550 4.139465 4.495527 4.169585 4.868062 3.037569 2.930886 3.887415 2.940208 4.683914 4.350054 5.801938 6.536368 6.326157 5.836179 3.475235 4.495621 3.087032 3.770215 5.186306 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.2855,.1521,-.2838;-1.3474,1.5339,-.7926;-.9408,1.5279,-1.8117;-2.1417,-.1561,.8737;-1.5716,-.7829,1.5714;-2.3342,.7933,1.3881;-.493,-.7117,-.8249;.0721,-.3646,-1.692;-.5857,2.5123,.0874;.468,2.2095,.1679;-.6416,3.5125,-.3635;-1.0149,2.5762,1.0977;-3.4488,-.8153,.462;-4.0697,-.9743,1.3539;-4.0099,-.179,-.2371;-3.2777,-1.7908,-.0138;-.4175,-2.1481,-.4778;-1.1183,-2.6881,-1.137;.5954,-2.5088,-.6841;-.6815,-2.365,.5635;-2.4118,1.8006,-.865;2.3011,-.0892,.1909; 1.8052964 0.6534116 0.5310086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1115,.0032,.2753;1.3871,-.5417,.7733;1.5787,-.0875,1.7536;-.545,-.7542,-.8031;-.9377,-.0417,-1.5399;.2388,-1.3308,-1.3091;-.3653,1.1023,.7568;.205,1.5551,1.57;2.5431,-.2795,-.1788;2.6589,.8007,-.3467;3.4655,-.6781,.2654;2.3974,-.7759,-1.149;-1.6325,-1.6781,-.2773;-2.0508,-2.2555,-1.1127;-1.228,-2.3861,.46;-2.4504,-1.1143,.1921;-1.6805,1.6912,.4204;-2.4177,1.2946,1.1391;-1.6253,2.7771,.5488;-2.0222,1.4564,-.594;1.2332,-1.6186,.9346;1.2224,3.3582,-.5058; 0.000000 1.473799 0.000000 2.084765 1.097244 0.000000 1.472239 2.502657 3.389874 0.000000 2.097080 3.317478 4.145041 1.097582 0.000000 2.075075 2.505546 3.566681 1.096743 1.760431 0.000000 1.291219 2.402889 2.487622 2.431461 2.628907 3.248490 0.000000 2.023299 2.535508 2.149164 3.395181 3.677954 4.076653 1.091654 0.000000 2.489783 1.520438 2.168229 3.186164 3.745029 2.773581 3.353168 3.448340 0.000000 2.740867 2.161959 2.523330 3.590382 3.881842 3.365443 3.233374 3.203861 1.099271 0.000000 3.422511 2.143902 2.474590 4.151090 4.801265 3.649195 4.252803 4.161743 1.098619 1.792249 0.000000 2.803741 2.184248 3.093436 2.962733 3.437234 2.234517 3.846065 4.199211 1.099526 1.788189 1.775102 0.000000 2.484665 3.393136 4.119027 1.520829 2.180575 2.165013 3.225766 4.152465 4.404782 4.956385 5.223455 4.220708 0.000000 3.421073 4.279447 5.107778 2.148820 2.514474 2.477133 4.196505 5.177545 5.087383 5.666460 5.900626 4.688013 1.098330 0.000000 2.745367 3.215397 3.851567 2.173765 3.095211 2.528825 3.605736 4.338144 4.366619 5.090640 4.998393 4.280791 1.099347 1.779757 0.000000 2.796265 3.923303 4.441418 2.179686 2.537532 3.087514 3.095118 4.009483 5.076450 5.482980 5.932445 5.041314 1.098713 1.778956 1.784295 0.000000 2.466101 3.810561 3.945026 2.960761 2.719829 3.975820 1.479743 2.212520 4.699102 4.495752 5.667330 5.017830 3.441085 4.250164 4.102558 2.918173 0.000000 2.968273 4.240518 4.272993 3.387723 3.339667 4.465793 2.096505 2.670598 5.368828 5.312578 6.266301 5.719039 3.385165 4.219994 3.927376 2.588535 1.103344 0.000000 3.284210 4.487704 4.463520 3.932504 3.575074 4.878670 2.106157 2.426148 5.219989 4.802392 6.159161 5.629268 4.531110 5.316811 5.179252 3.993850 1.094843 1.781604 0.000000 2.724059 4.181592 4.567450 2.666972 2.077345 3.659536 2.166915 3.107003 4.901879 4.733306 5.950632 4.982409 3.174503 3.748110 4.062912 2.722173 1.095883 1.785075 1.791001 0.000000 2.079202 1.099718 1.770413 2.632301 3.650028 2.471026 3.160713 3.396122 2.179148 3.086631 2.513022 2.531177 3.112056 3.922031 2.621448 3.791438 4.439462 4.675203 5.257590 4.731871 0.000000 3.619447 4.107590 4.135744 4.485921 4.158665 4.857891 3.033826 2.931708 3.883798 2.937616 4.681646 4.345670 5.793698 6.526550 6.319362 5.829240 3.473241 4.496051 3.091851 3.761915 5.181030 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.2827,.1522,-.285;-1.3451,1.5339,-.794;-.9384,1.5279,-1.8131;-2.1362,-.1554,.8744;-1.5647,-.782,1.5712;-2.3275,.7941,1.389;-.4916,-.7121,-.8277;.0716,-.3655,-1.6963;-.584,2.513,.0857;.4698,2.2107,.1663;-.6407,3.5129,-.3658;-1.0131,2.5773,1.096;-3.4445,-.8149,.4666;-4.063,-.9732,1.3603;-4.0075,-.179,-.2314;-3.2748,-1.7907,-.0091;-.4174,-2.1488,-.4814;-1.1238,-2.687,-1.1362;.5932,-2.5124,-.6939;-.6757,-2.3649,.5614;-2.4097,1.7998,-.8667;2.297,-.0893,.1921; 1.8028925 0.6552741 0.5323384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1109,.002,.2747;1.3863,-.5434,.7726;1.5767,-.0915,1.7541;-.5462,-.7555,-.8034;-.9398,-.043,-1.5396;.2376,-1.3315,-1.3102;-.3652,1.1014,.7558;.2057,1.5544,1.5686;2.5428,-.278,-.1782;2.6576,.8027,-.3437;3.4655,-.6764,.2656;2.3979,-.7724,-1.1495;-1.6326,-1.6797,-.2761;-2.0517,-2.2576,-1.1108;-1.2268,-2.3874,.4609;-2.4501,-1.1161,.1942;-1.6794,1.692,.4186;-2.4162,1.3005,1.1406;-1.621,2.7783,.5423;-2.0237,1.4538,-.5941;1.2332,-1.6208,.9309;1.2246,3.3649,-.5006; 0.000000 1.473788 0.000000 2.084743 1.097228 0.000000 1.472321 2.502605 3.389437 0.000000 2.097061 3.317759 4.145367 1.097564 0.000000 2.075119 2.505710 3.566637 1.096772 1.760463 0.000000 1.291094 2.402852 2.488166 2.431449 2.628463 3.248228 0.000000 2.023147 2.535433 2.150188 3.395151 3.677603 4.076391 1.091656 0.000000 2.489519 1.520507 2.168394 3.187606 3.746692 2.775920 3.351398 3.445457 0.000000 2.740284 2.161994 2.523626 3.592150 3.884230 3.368353 3.230433 3.199057 1.099256 0.000000 3.422499 2.144229 2.474940 4.152377 4.802781 3.651255 4.251514 4.159428 1.098609 1.792061 0.000000 2.803276 2.184060 3.093379 2.964399 3.438722 2.237302 3.844016 4.196206 1.099530 1.788250 1.775201 0.000000 2.484203 3.391828 4.116266 1.520687 2.180629 2.165170 3.225792 4.152272 4.405511 4.957084 5.224007 4.222651 0.000000 3.420819 4.278447 5.105366 2.148788 2.514819 2.477466 4.196576 5.177431 5.089017 5.668433 5.901989 4.691038 1.098327 0.000000 2.744703 3.213363 3.847488 2.173632 3.095220 2.528986 3.605717 4.337813 4.366714 5.090443 4.998315 4.282506 1.099357 1.779735 0.000000 2.795598 3.921784 4.438263 2.179494 2.537436 3.087579 3.095070 4.009158 5.076463 5.482685 5.932325 5.042501 1.098726 1.779006 1.784304 0.000000 2.466143 3.810607 3.945451 2.961020 2.718805 3.975576 1.479670 2.212390 4.697239 4.492404 5.665896 5.015655 3.442829 4.251675 4.104606 2.920540 0.000000 2.970202 4.241968 4.272844 3.391634 3.341905 4.469495 2.096218 2.668631 5.368665 5.309846 6.266397 5.719891 3.391556 4.226302 3.934085 2.595503 1.103360 0.000000 3.283120 4.486738 4.464303 3.931110 3.571823 4.876123 2.105811 2.426523 5.215126 4.795298 6.155008 5.623313 4.532483 5.317690 5.181319 3.996809 1.094866 1.781619 0.000000 2.723748 4.181455 4.567809 2.666036 2.075859 3.658429 2.167203 3.107601 4.901547 4.733026 5.950444 4.981488 3.173746 3.747236 4.062303 2.721633 1.095838 1.785131 1.791005 0.000000 2.079380 1.099710 1.770433 2.631104 3.648988 2.469317 3.161695 3.397718 2.179146 3.086608 2.513548 2.530734 3.110127 3.919736 2.619161 3.789976 4.440735 4.679287 5.258301 4.731381 0.000000 3.626315 4.113639 4.141811 4.494969 4.168691 4.866845 3.037943 2.932153 3.887454 2.939949 4.684112 4.349191 5.801861 6.535911 6.326318 5.836523 3.475130 4.495592 3.086921 3.769932 5.187185 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.2858,.1519,-.2839;-1.3487,1.5337,-.7924;-.9434,1.528,-1.812;-2.141,-.1568,.8741;-1.5706,-.7843,1.5709;-2.3328,.7922,1.3894;-.4931,-.7114,-.8255;.0713,-.3639,-1.6929;-.586,2.5121,.0868;.4677,2.2091,.1663;-.6421,3.5124,-.364;-1.0142,2.576,1.0976;-3.4485,-.8155,.463;-4.0689,-.9748,1.3553;-4.0101,-.1786,-.2353;-3.278,-1.7907,-.0136;-.4169,-2.1479,-.4789;-1.1177,-2.6878,-1.1383;.596,-2.5082,-.6856;-.6808,-2.3654,.5622;-2.4132,1.8002,-.8634;2.3012,-.0889,.1911; 1.8051878 0.6533488 0.5310186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1108,.0021,.2744;1.3862,-.5433,.7724;1.5765,-.0915,1.754;-.5463,-.7556,-.8035;-.9405,-.0432,-1.5396;.2374,-1.3313,-1.3106;-.3654,1.1014,.7556;.2054,1.5545,1.5684;2.5427,-.2779,-.1783;2.6577,.8027,-.3437;3.4653,-.6765,.2656;2.3979,-.7724,-1.1496;-1.6324,-1.6801,-.2759;-2.0517,-2.2579,-1.1106;-1.2262,-2.3879,.4607;-2.4498,-1.1167,.1948;-1.6795,1.6921,.4183;-2.416,1.3018,1.1413;-1.6206,2.7785,.5406;-2.0245,1.4527,-.5939;1.233,-1.6207,.9308;1.2262,3.3661,-.4985; 0.000000 1.473801 0.000000 2.084786 1.097227 0.000000 1.472331 2.502630 3.389455 0.000000 2.097094 3.317962 4.145531 1.097551 0.000000 2.075135 2.505869 3.566791 1.096769 1.760460 0.000000 1.291079 2.402830 2.488164 2.431467 2.628460 3.248205 0.000000 2.023191 2.535474 2.150261 3.395203 3.677665 4.076442 1.091660 0.000000 2.489524 1.520502 2.168415 3.187700 3.747171 2.775992 3.351453 3.445548 0.000000 2.740386 2.162022 2.523656 3.592403 3.884928 3.368453 3.230618 3.199213 1.099269 0.000000 3.422476 2.144174 2.474917 4.152398 4.803204 3.651317 4.251548 4.159524 1.098613 1.792066 0.000000 2.803269 2.184067 3.093400 2.964510 3.439263 2.237341 3.844064 4.196283 1.099527 1.788290 1.775188 0.000000 2.484202 3.391579 4.115992 1.520705 2.180560 2.165232 3.225870 4.152306 4.405343 4.957157 5.223660 4.222530 0.000000 3.420831 4.278350 5.105216 2.148806 2.514668 2.477614 4.196589 5.177434 5.089020 5.668641 5.901841 4.691107 1.098328 0.000000 2.744832 3.213071 3.847225 2.173685 3.095196 2.529044 3.605970 4.338029 4.366342 5.090318 4.997703 4.282121 1.099355 1.779731 0.000000 2.795426 3.921315 4.437700 2.179456 2.537354 3.087592 3.094997 4.008973 5.076193 5.482700 5.931846 5.042348 1.098731 1.779026 1.784307 0.000000 2.466134 3.810593 3.945460 2.961050 2.718572 3.975492 1.479656 2.212331 4.697244 4.492517 5.665892 5.015655 3.443229 4.251872 4.105244 2.921012 0.000000 2.970780 4.242318 4.272834 3.392757 3.342634 4.470557 2.096144 2.667977 5.369000 5.310055 6.266626 5.720486 3.393331 4.227943 3.936072 2.597345 1.103355 0.000000 3.282818 4.486505 4.464347 3.930685 3.570960 4.875420 2.105742 2.426656 5.214580 4.794714 6.154575 5.622601 4.532781 5.317680 5.181994 3.997434 1.094875 1.781565 0.000000 2.723526 4.181325 4.567743 2.665587 2.075362 3.657971 2.167254 3.107759 4.901783 4.733689 5.950627 4.981682 3.173230 3.746515 4.061943 2.721129 1.095835 1.785151 1.791077 0.000000 2.079360 1.099707 1.770410 2.631024 3.649025 2.469539 3.161613 3.397725 2.179133 3.086626 2.513453 2.530736 3.109644 3.919468 2.618575 3.789242 4.440693 4.679839 5.258157 4.730936 0.000000 3.627363 4.113897 4.141369 4.496967 4.171524 4.868520 3.038835 2.931848 3.887752 2.940050 4.683976 4.350144 5.803851 6.538202 6.327865 5.838509 3.476462 4.496160 3.086925 3.773192 5.187588 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.2861,.1518,-.2836;-1.3482,1.5335,-.7924;-.9425,1.5275,-1.8119;-2.1422,-.1564,.8739;-1.5726,-.7844,1.5709;-2.3336,.7927,1.3892;-.4935,-.7119,-.8247;.0715,-.3648,-1.6919;-.5858,2.5118,.087;.4678,2.2086,.167;-.6415,3.512,-.364;-1.0144,2.5761,1.0975;-3.4499,-.8143,.462;-4.0708,-.9735,1.3539;-4.0107,-.177,-.2365;-3.2796,-1.7894,-.0148;-.4179,-2.1483,-.4777;-1.1173,-2.6883,-1.1385;.5955,-2.5085,-.6826;-.6837,-2.3658,.5629;-2.4127,1.8003,-.864;2.3021,-.089,.1908; 1.8057417 0.6529643 0.5307414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1114,.0031,.2751;1.3869,-.542,.7732;1.5783,-.0882,1.7537;-.5452,-.7543,-.8032;-.9383,-.0418,-1.5398;.2386,-1.3306,-1.3096;-.3653,1.1022,.7566;.2051,1.5551,1.5698;2.5431,-.2793,-.1786;2.6587,.8009,-.3462;3.4654,-.6779,.2656;2.3975,-.7754,-1.149;-1.6324,-1.6785,-.2771;-2.0509,-2.2559,-1.1125;-1.2274,-2.3866,.4599;-2.4502,-1.1149,.1927;-1.6803,1.6914,.4201;-2.4173,1.2958,1.1397;-1.6246,2.7774,.5475;-2.0227,1.4558,-.5939;1.233,-1.619,.934;1.2232,3.3592,-.5051; 0.000000 1.473803 0.000000 2.084788 1.097241 0.000000 1.472232 2.502636 3.389798 0.000000 2.097079 3.317641 4.145177 1.097576 0.000000 2.075084 2.505669 3.566774 1.096747 1.760432 0.000000 1.291202 2.402889 2.487739 2.431449 2.628757 3.248406 0.000000 2.023298 2.535529 2.149389 3.395177 3.677865 4.076609 1.091657 0.000000 2.489731 1.520446 2.168254 3.186390 3.745566 2.773924 3.352888 3.447906 0.000000 2.740721 2.161958 2.523401 3.590616 3.882455 3.365741 3.232870 3.203095 1.099277 0.000000 3.422496 2.143942 2.474601 4.151304 4.801779 3.649578 4.252577 4.161365 1.098618 1.792236 0.000000 2.803697 2.184231 3.093434 2.963049 3.437860 2.234921 3.845787 4.198793 1.099526 1.788201 1.775115 0.000000 2.484585 3.392741 4.118432 1.520818 2.180535 2.165071 3.225894 4.152516 4.404721 4.956364 5.223324 4.220866 0.000000 3.421024 4.279167 5.107289 2.148823 2.514446 2.477231 4.196586 5.177577 5.087524 5.666670 5.900705 4.688400 1.098330 0.000000 2.745324 3.214845 3.850761 2.173782 3.095198 2.528915 3.605971 4.338288 4.366322 5.090376 4.998002 4.280724 1.099348 1.779748 0.000000 2.796089 3.922788 4.440640 2.179635 2.537437 3.087529 3.095209 4.009453 5.076268 5.482827 5.932166 5.041388 1.098717 1.778976 1.784301 0.000000 2.466103 3.810564 3.945099 2.960798 2.719486 3.975714 1.479727 2.212474 4.698842 4.495237 5.667109 5.017584 3.441598 4.250543 4.103240 2.918849 0.000000 2.968651 4.240719 4.272840 3.388584 3.340051 4.466605 2.096414 2.670053 5.368819 5.312106 6.266270 5.719330 3.386742 4.221503 3.929128 2.590262 1.103350 0.000000 3.284008 4.487565 4.463732 3.932191 3.574265 4.878058 2.106112 2.426273 5.219206 4.801214 6.158483 5.628331 4.531543 5.317041 5.179954 3.994657 1.094850 1.781582 0.000000 2.723966 4.181566 4.567520 2.666705 2.076861 3.659183 2.166976 3.107145 4.901971 4.733462 5.950716 4.982468 3.174372 3.747858 4.062881 2.722137 1.095875 1.785093 1.791028 0.000000 2.079210 1.099714 1.770406 2.632057 3.649901 2.470958 3.160846 3.396390 2.179164 3.086637 2.513149 2.531114 3.111400 3.921427 2.620647 3.790726 4.439599 4.675806 5.257680 4.731643 0.000000 3.620593 4.108569 4.136810 4.487385 4.160441 4.859044 3.034657 2.931985 3.884272 2.937806 4.681888 4.346127 5.795206 6.528181 6.320654 5.830777 3.473889 4.496217 3.091341 3.763823 5.182016 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.2832,.152,-.2848;-1.3456,1.5337,-.7938;-.9393,1.5278,-1.813;-2.1369,-.1556,.8745;-1.5657,-.7827,1.571;-2.3279,.7938,1.3893;-.4919,-.7121,-.8274;.0714,-.3655,-1.6958;-.5842,2.5127,.0857;.4696,2.2102,.1661;-.6407,3.5127,-.3658;-1.0131,2.5771,1.0961;-3.4453,-.8145,.4661;-4.064,-.9731,1.3597;-4.008,-.1782,-.2317;-3.2758,-1.7902,-.0099;-.4176,-2.1488,-.481;-1.1229,-2.6872,-1.1368;.5934,-2.512,-.6924;-.6771,-2.3652,.5614;-2.4103,1.7997,-.8661;2.2978,-.0893,.1919; 1.8032896 0.6549270 0.5321101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1106,.0021,.2742;1.3859,-.5435,.7723;1.576,-.0919,1.7541;-.5465,-.7557,-.8036;-.9412,-.0434,-1.5395;.2373,-1.3311,-1.3109;-.3655,1.1014,.7554;.2054,1.5544,1.5682;2.5427,-.2777,-.178;2.6578,.803,-.3428;3.4651,-.6767,.2657;2.3978,-.7715,-1.1497;-1.6321,-1.6806,-.2758;-2.0517,-2.2583,-1.1105;-1.2255,-2.3885,.4605;-2.4494,-1.1174,.1954;-1.6795,1.6923,.4182;-2.4158,1.3032,1.1419;-1.6199,2.7788,.5396;-2.0251,1.4523,-.5936;1.2327,-1.6209,.9303;1.2271,3.3665,-.4984; 0.000000 1.473837 0.000000 2.084818 1.097228 0.000000 1.472315 2.502615 3.389375 0.000000 2.097124 3.318159 4.145696 1.097543 0.000000 2.075111 2.505938 3.566829 1.096770 1.760464 0.000000 1.291068 2.402815 2.488189 2.431508 2.628491 3.248161 0.000000 2.023178 2.535402 2.150303 3.395221 3.677728 4.076369 1.091668 0.000000 2.489518 1.520485 2.168416 3.187949 3.747771 2.776306 3.351267 3.445108 0.000000 2.740538 2.162018 2.523537 3.593034 3.886070 3.369101 3.230468 3.198555 1.099272 0.000000 3.422484 2.144153 2.475066 4.152441 4.803648 3.651370 4.251513 4.159352 1.098613 1.792095 0.000000 2.803064 2.184048 3.093405 2.964654 3.439615 2.237616 3.843631 4.195652 1.099529 1.788271 1.775190 0.000000 2.484176 3.391242 4.115461 1.520725 2.180525 2.165279 3.226051 4.152417 4.405318 4.957504 5.223301 4.222631 0.000000 3.420813 4.278174 5.104831 2.148819 2.514514 2.477772 4.196675 5.177488 5.089241 5.669263 5.901702 4.691496 1.098325 0.000000 2.744936 3.212643 3.846605 2.173722 3.095185 2.529021 3.606345 4.338333 4.366072 5.090346 4.997018 4.282056 1.099354 1.779736 0.000000 2.795218 3.920749 4.436848 2.179429 2.537359 3.087602 3.095053 4.008928 5.075989 5.482869 5.931339 5.042287 1.098734 1.779045 1.784309 0.000000 2.466202 3.810632 3.945448 2.961299 2.718606 3.975599 1.479645 2.212268 4.697133 4.492457 5.665888 5.015297 3.443943 4.252372 4.106186 2.921840 0.000000 2.971324 4.242654 4.272722 3.393877 3.343382 4.471609 2.096127 2.667522 5.369189 5.310038 6.266827 5.720754 3.395186 4.229632 3.938198 2.599298 1.103352 0.000000 3.282613 4.486299 4.464342 3.930550 3.570533 4.874988 2.105661 2.426680 5.213862 4.793881 6.154108 5.621451 4.533408 5.318038 5.182931 3.998417 1.094882 1.781524 0.000000 2.723540 4.181420 4.567803 2.665643 2.075357 3.657984 2.167325 3.107877 4.902105 4.734425 5.950957 4.981700 3.173407 3.746479 4.062248 2.721362 1.095823 1.785145 1.791092 0.000000 2.079359 1.099702 1.770407 2.630761 3.648892 2.469410 3.161656 3.397836 2.179139 3.086638 2.513317 2.530868 3.108987 3.918981 2.617810 3.788390 4.440814 4.680510 5.258138 4.730821 0.000000 3.628042 4.114343 4.142004 4.497909 4.172879 4.869044 3.039581 2.932191 3.887640 2.939854 4.684054 4.349510 5.804981 6.539325 6.328844 5.839790 3.477173 4.496464 3.086695 3.774920 5.188027 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.2864,.1516,-.2834;-1.3484,1.5334,-.7923;-.943,1.5272,-1.8119;-2.1427,-.1564,.874;-1.5735,-.7849,1.5709;-2.3336,.7927,1.3895;-.4939,-.7121,-.8245;.0713,-.365,-1.6916;-.5854,2.5116,.0868;.4682,2.2083,.1661;-.6414,3.5118,-.3641;-1.0135,2.5757,1.0975;-3.4507,-.8135,.4618;-4.0716,-.9729,1.3537;-4.0113,-.1756,-.2364;-3.2807,-1.7885,-.0154;-.4182,-2.1485,-.4776;-1.1167,-2.6887,-1.1392;.5956,-2.5083,-.6815;-.685,-2.3663,.5627;-2.4128,1.8003,-.8636;2.3025,-.089,.1908; 1.8060009 0.6527292 0.5305948 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1105,.0021,.2741;1.3859,-.5434,.7723;1.576,-.0918,1.754;-.5466,-.7557,-.8037;-.9415,-.0435,-1.5395;.2373,-1.331,-1.3111;-.3657,1.1014,.7554;.2052,1.5545,1.5681;2.5426,-.2777,-.1781;2.6579,.803,-.3429;3.465,-.6768,.2656;2.3977,-.7716,-1.1498;-1.632,-1.6809,-.2758;-2.0516,-2.2585,-1.1104;-1.2252,-2.3887,.4604;-2.4492,-1.1178,.1956;-1.6796,1.6923,.4181;-2.4158,1.3042,1.1425;-1.6196,2.7789,.5384;-2.0258,1.4514,-.5933;1.2326,-1.6208,.9303;1.2281,3.3671,-.4971; 0.000000 1.473846 0.000000 2.084829 1.097228 0.000000 1.472336 2.502628 3.389402 0.000000 2.097145 3.318237 4.145750 1.097538 0.000000 2.075130 2.505995 3.566892 1.096770 1.760465 0.000000 1.291063 2.402830 2.488190 2.431523 2.628486 3.248160 0.000000 2.023194 2.535449 2.150342 3.395253 3.677729 4.076388 1.091670 0.000000 2.489551 1.520479 2.168420 3.187938 3.747934 2.776221 3.351400 3.445255 0.000000 2.740656 2.162031 2.523531 3.593120 3.886348 3.369032 3.230740 3.198795 1.099271 0.000000 3.422489 2.144115 2.475054 4.152391 4.803785 3.651281 4.251625 4.159506 1.098615 1.792088 0.000000 2.803085 2.184050 3.093412 2.964617 3.439795 2.237476 3.843746 4.195775 1.099528 1.788293 1.775181 0.000000 2.484160 3.391114 4.115380 1.520724 2.180515 2.165295 3.226066 4.152454 4.405155 4.957500 5.223037 4.222427 0.000000 3.420812 4.278119 5.104805 2.148820 2.514472 2.477838 4.196664 5.177505 5.089139 5.669293 5.901511 4.691357 1.098325 0.000000 2.744957 3.212469 3.846532 2.173726 3.095180 2.529008 3.606430 4.338456 4.365772 5.090212 4.996582 4.281679 1.099353 1.779739 0.000000 2.795118 3.920519 4.436632 2.179410 2.537361 3.087604 3.094989 4.008866 5.075813 5.482891 5.931046 5.042109 1.098736 1.779055 1.784311 0.000000 2.466214 3.810652 3.945468 2.961340 2.718512 3.975583 1.479629 2.212232 4.697209 4.492653 5.665956 5.015355 3.444166 4.252495 4.106520 2.922108 0.000000 2.971836 4.243021 4.272820 3.394842 3.344140 4.472525 2.096103 2.667086 5.369565 5.310347 6.267126 5.721300 3.396569 4.230970 3.939641 2.600741 1.103346 0.000000 3.282370 4.486116 4.464344 3.930199 3.569870 4.874458 2.105586 2.426764 5.213488 4.793517 6.153822 5.620942 4.533544 5.317985 5.183299 3.998810 1.094894 1.781491 0.000000 2.723407 4.181354 4.567763 2.665324 2.075101 3.657717 2.167366 3.107995 4.902339 4.735001 5.951149 4.981894 3.172891 3.745871 4.061808 2.720791 1.095819 1.785162 1.791121 0.000000 2.079351 1.099703 1.770406 2.630770 3.648947 2.469574 3.161607 3.397836 2.179114 3.086634 2.513219 2.530859 3.108764 3.918879 2.617494 3.788021 4.440808 4.681024 5.258025 4.730532 0.000000 3.628679 4.114415 4.141583 4.499063 4.174480 4.869970 3.040237 2.932044 3.887761 2.939872 4.683904 4.350066 5.806153 6.540665 6.329724 5.841023 3.478144 4.496899 3.086698 3.777209 5.188202 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.2865,.1516,-.2832;-1.348,1.5333,-.7924;-.9423,1.5268,-1.8118;-2.1434,-.1561,.8739;-1.5747,-.7848,1.571;-2.334,.7931,1.3893;-.4942,-.7125,-.824;.0714,-.3657,-1.6909;-.5852,2.5114,.0869;.4684,2.208,.1666;-.6409,3.5116,-.3642;-1.0136,2.5757,1.0974;-3.4515,-.8126,.4613;-4.0727,-.9719,1.3529;-4.0117,-.1745,-.237;-3.2818,-1.7876,-.016;-.4189,-2.1489,-.4769;-1.1164,-2.6892,-1.1394;.5952,-2.5085,-.6794;-.6871,-2.3667,.5631;-2.4124,1.8004,-.8641;2.303,-.089,.1906; 1.8062801 0.6525005 0.5304305 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1112,.0029,.2749;1.3867,-.5423,.773;1.5778,-.089,1.7538;-.5455,-.7546,-.8033;-.939,-.0421,-1.5397;.2383,-1.3306,-1.3099;-.3654,1.102,.7563;.2051,1.555,1.5694;2.543,-.279,-.1785;2.6585,.8014,-.3455;3.4653,-.6777,.2656;2.3976,-.7746,-1.1492;-1.6323,-1.679,-.2769;-2.051,-2.2564,-1.1121;-1.2269,-2.387,.46;-2.45,-1.1155,.1933;-1.6802,1.6916,.4197;-2.417,1.2976,1.1403;-1.6236,2.7777,.5456;-2.0234,1.4549,-.5938;1.2329,-1.6193,.9332;1.2242,3.3609,-.5035; 0.000000 1.473812 0.000000 2.084796 1.097238 0.000000 1.472254 2.502635 3.389716 0.000000 2.097093 3.317766 4.145298 1.097568 0.000000 2.075094 2.505737 3.566799 1.096752 1.760439 0.000000 1.291173 2.402876 2.487833 2.431464 2.628700 3.248355 0.000000 2.023276 2.535512 2.149588 3.395193 3.677837 4.076563 1.091660 0.000000 2.489693 1.520453 2.168289 3.186714 3.746061 2.774404 3.352576 3.447352 0.000000 2.740707 2.161973 2.523428 3.591140 3.883270 3.366430 3.232424 3.202195 1.099276 0.000000 3.422495 2.143978 2.474696 4.151531 4.802199 3.649934 4.252378 4.160976 1.098617 1.792205 0.000000 2.803569 2.184193 3.093430 2.963376 3.438264 2.235455 3.845360 4.198162 1.099526 1.788221 1.775129 0.000000 2.484496 3.392401 4.117794 1.520799 2.180531 2.165118 3.225930 4.152503 4.404812 4.956603 5.223264 4.221193 0.000000 3.420979 4.278948 5.106770 2.148822 2.514451 2.477358 4.196603 5.177562 5.087862 5.667220 5.900874 4.689019 1.098329 0.000000 2.745247 3.214348 3.849876 2.173770 3.095194 2.528934 3.606067 4.338323 4.366207 5.090343 4.997705 4.280924 1.099349 1.779746 0.000000 2.795886 3.922313 4.439802 2.179588 2.537421 3.087545 3.095163 4.009330 5.076173 5.482842 5.931932 5.041539 1.098721 1.778992 1.784303 0.000000 2.466127 3.810582 3.945176 2.960911 2.719282 3.975687 1.479707 2.212424 4.698501 4.494696 5.666868 5.017118 3.442135 4.250952 4.103927 2.919531 0.000000 2.969319 4.241202 4.272835 3.389895 3.340908 4.467846 2.096349 2.669432 5.368979 5.311742 6.266452 5.719746 3.388799 4.223485 3.931329 2.592454 1.103349 0.000000 3.283667 4.487263 4.463860 3.931777 3.573347 4.877308 2.106002 2.426375 5.218011 4.799603 6.157509 5.626788 4.531965 5.317241 5.180658 3.995529 1.094859 1.781563 0.000000 2.723847 4.181520 4.567571 2.666412 2.076488 3.658872 2.167058 3.107324 4.902045 4.733782 5.950804 4.982343 3.174059 3.747439 4.062654 2.721853 1.095863 1.785107 1.791047 0.000000 2.079240 1.099712 1.770406 2.631787 3.649701 2.470668 3.161005 3.396693 2.179154 3.086636 2.513164 2.531061 3.110848 3.920893 2.619986 3.790160 4.439853 4.676898 5.257755 4.731408 0.000000 3.622286 4.109792 4.137808 4.489830 4.163380 4.861331 3.035825 2.931997 3.885001 2.938236 4.682308 4.346950 5.797499 6.530796 6.322555 5.832925 3.474780 4.496369 3.090363 3.766625 5.183310 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.2839,.1519,-.2845;-1.3461,1.5337,-.7935;-.9399,1.5276,-1.8128;-2.1383,-.1557,.8743;-1.5676,-.7831,1.571;-2.3292,.7936,1.3893;-.4924,-.7122,-.8267;.0714,-.3656,-1.6948;-.5844,2.5125,.0859;.4693,2.2098,.1662;-.6408,3.5125,-.3654;-1.0132,2.5768,1.0964;-3.4466,-.8141,.4651;-4.0658,-.9728,1.3583;-4.0088,-.1775,-.2328;-3.277,-1.7896,-.0112;-.4179,-2.1488,-.4802;-1.1215,-2.6876,-1.1374;.5938,-2.5113,-.6896;-.6792,-2.3655,.5618;-2.4107,1.7999,-.8657;2.2989,-.0892,.1917; 1.8039152 0.6544179 0.5317578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1105,.0021,.2741;1.3859,-.5434,.7723;1.576,-.0919,1.754;-.5466,-.7557,-.8037;-.9413,-.0435,-1.5396;.2373,-1.331,-1.3111;-.3657,1.1013,.7555;.2053,1.5545,1.5681;2.5426,-.2777,-.1781;2.6579,.803,-.3428;3.465,-.6768,.2656;2.3977,-.7715,-1.1497;-1.632,-1.6808,-.2759;-2.0516,-2.2584,-1.1105;-1.2253,-2.3886,.4604;-2.4493,-1.1177,.1955;-1.6796,1.6923,.4182;-2.4158,1.3041,1.1425;-1.6195,2.7789,.5386;-2.0257,1.4516,-.5933;1.2327,-1.6209,.9303;1.2278,3.3669,-.4976; 0.000000 1.473843 0.000000 2.084812 1.097228 0.000000 1.472341 2.502631 3.389393 0.000000 2.097140 3.318190 4.145712 1.097539 0.000000 2.075122 2.505951 3.566844 1.096770 1.760465 0.000000 1.291064 2.402833 2.488185 2.431523 2.628498 3.248165 0.000000 2.023179 2.535428 2.150316 3.395245 3.677726 4.076371 1.091672 0.000000 2.489558 1.520481 2.168418 3.187968 3.747856 2.776266 3.351377 3.445193 0.000000 2.740671 2.162036 2.523523 3.593162 3.886283 3.369124 3.230710 3.198716 1.099267 0.000000 3.422502 2.144130 2.475082 4.152414 4.803704 3.651289 4.251622 4.159470 1.098614 1.792084 0.000000 2.803068 2.184040 3.093404 2.964626 3.439664 2.237530 3.843693 4.195692 1.099529 1.788279 1.775186 0.000000 2.484158 3.391165 4.115402 1.520717 2.180546 2.165281 3.226035 4.152431 4.405236 4.957559 5.223130 4.222511 0.000000 3.420815 4.278142 5.104805 2.148820 2.514532 2.477818 4.196657 5.177498 5.089202 5.669353 5.901573 4.691425 1.098325 0.000000 2.744909 3.212508 3.846519 2.173703 3.095188 2.528977 3.606341 4.338369 4.365877 5.090280 4.996710 4.281820 1.099353 1.779741 0.000000 2.795156 3.920617 4.436712 2.179420 2.537405 3.087604 3.094989 4.008890 5.075904 5.482946 5.931163 5.042181 1.098736 1.779051 1.784309 0.000000 2.466226 3.810660 3.945460 2.961354 2.718594 3.975620 1.479631 2.212243 4.697200 4.492638 5.665961 5.015316 3.444100 4.252481 4.106389 2.922029 0.000000 2.971822 4.243025 4.272823 3.394798 3.344186 4.472484 2.096122 2.667149 5.369554 5.310336 6.267136 5.721252 3.396427 4.230873 3.939423 2.600598 1.103345 0.000000 3.282388 4.486123 4.464326 3.930233 3.569967 4.874529 2.105582 2.426757 5.213480 4.793505 6.153825 5.620908 4.533483 5.317984 5.183165 3.998723 1.094894 1.781499 0.000000 2.723448 4.181384 4.567773 2.665390 2.075229 3.657812 2.167367 3.107991 4.902337 4.734979 5.951158 4.981862 3.172898 3.745938 4.061773 2.720763 1.095819 1.785161 1.791100 0.000000 2.079363 1.099704 1.770413 2.630779 3.648922 2.469475 3.161641 3.397849 2.179110 3.086632 2.513214 2.530856 3.108869 3.918926 2.617611 3.788195 4.440848 4.681057 5.258057 4.730609 0.000000 3.628491 4.114399 4.141778 4.498657 4.173870 4.869622 3.040121 2.932211 3.887664 2.939827 4.683946 4.349735 5.805752 6.540203 6.329407 5.840633 3.477888 4.496753 3.086562 3.776668 5.188150 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.2865,.1516,-.2833;-1.3481,1.5333,-.7924;-.9426,1.5269,-1.8119;-2.1431,-.1561,.874;-1.5742,-.7848,1.571;-2.3338,.793,1.3894;-.4942,-.7124,-.8243;.0713,-.3655,-1.6912;-.5851,2.5115,.0868;.4684,2.2081,.1663;-.641,3.5117,-.3642;-1.0134,2.5757,1.0975;-3.4512,-.8129,.4615;-4.0723,-.9721,1.3533;-4.0115,-.1748,-.2367;-3.2814,-1.7879,-.0157;-.4187,-2.1488,-.4772;-1.1163,-2.6891,-1.1396;.5953,-2.5084,-.6799;-.6867,-2.3666,.5628;-2.4125,1.8005,-.8639;2.3028,-.089,.1907; 1.8061483 0.6525743 0.5304854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1105,.0021,.2741;1.3859,-.5434,.7723;1.576,-.0919,1.754;-.5466,-.7557,-.8037;-.9413,-.0435,-1.5396;.2373,-1.331,-1.3111;-.3657,1.1013,.7555;.2053,1.5545,1.5681;2.5426,-.2777,-.1781;2.6579,.803,-.3428;3.465,-.6768,.2656;2.3977,-.7715,-1.1497;-1.632,-1.6808,-.2759;-2.0516,-2.2584,-1.1105;-1.2253,-2.3886,.4604;-2.4493,-1.1177,.1955;-1.6796,1.6923,.4182;-2.4158,1.3041,1.1425;-1.6195,2.7789,.5386;-2.0257,1.4516,-.5933;1.2327,-1.6209,.9303;1.2278,3.3669,-.4976; 0.000000 1.473843 0.000000 2.084812 1.097228 0.000000 1.472341 2.502631 3.389393 0.000000 2.097140 3.318190 4.145712 1.097539 0.000000 2.075122 2.505951 3.566844 1.096770 1.760465 0.000000 1.291064 2.402833 2.488185 2.431523 2.628498 3.248165 0.000000 2.023179 2.535428 2.150316 3.395245 3.677726 4.076371 1.091672 0.000000 2.489558 1.520481 2.168418 3.187968 3.747856 2.776266 3.351377 3.445193 0.000000 2.740671 2.162036 2.523523 3.593162 3.886283 3.369124 3.230710 3.198716 1.099267 0.000000 3.422502 2.144130 2.475082 4.152414 4.803704 3.651289 4.251622 4.159470 1.098614 1.792084 0.000000 2.803068 2.184040 3.093404 2.964626 3.439664 2.237530 3.843693 4.195692 1.099529 1.788279 1.775186 0.000000 2.484158 3.391165 4.115402 1.520717 2.180546 2.165281 3.226035 4.152431 4.405236 4.957559 5.223130 4.222511 0.000000 3.420815 4.278142 5.104805 2.148820 2.514532 2.477818 4.196657 5.177498 5.089202 5.669353 5.901573 4.691425 1.098325 0.000000 2.744909 3.212508 3.846519 2.173703 3.095188 2.528977 3.606341 4.338369 4.365877 5.090280 4.996710 4.281820 1.099353 1.779741 0.000000 2.795156 3.920617 4.436712 2.179420 2.537405 3.087604 3.094989 4.008890 5.075904 5.482946 5.931163 5.042181 1.098736 1.779051 1.784309 0.000000 2.466226 3.810660 3.945460 2.961354 2.718594 3.975620 1.479631 2.212243 4.697200 4.492638 5.665961 5.015316 3.444100 4.252481 4.106389 2.922029 0.000000 2.971822 4.243025 4.272823 3.394798 3.344186 4.472484 2.096122 2.667149 5.369554 5.310336 6.267136 5.721252 3.396427 4.230873 3.939423 2.600598 1.103345 0.000000 3.282388 4.486123 4.464326 3.930233 3.569967 4.874529 2.105582 2.426757 5.213480 4.793505 6.153825 5.620908 4.533483 5.317984 5.183165 3.998723 1.094894 1.781499 0.000000 2.723448 4.181384 4.567773 2.665390 2.075229 3.657812 2.167367 3.107991 4.902337 4.734979 5.951158 4.981862 3.172898 3.745938 4.061773 2.720763 1.095819 1.785161 1.791100 0.000000 2.079363 1.099704 1.770413 2.630779 3.648922 2.469475 3.161641 3.397849 2.179110 3.086632 2.513214 2.530856 3.108869 3.918926 2.617611 3.788195 4.440848 4.681057 5.258057 4.730609 0.000000 3.628491 4.114399 4.141778 4.498657 4.173870 4.869622 3.040121 2.932211 3.887664 2.939827 4.683946 4.349735 5.805752 6.540203 6.329407 5.840633 3.477888 4.496753 3.086562 3.776668 5.188150 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.2865,.1516,-.2833;-1.3481,1.5333,-.7924;-.9426,1.5269,-1.8119;-2.1431,-.1561,.874;-1.5742,-.7848,1.571;-2.3338,.793,1.3894;-.4942,-.7124,-.8243;.0713,-.3655,-1.6912;-.5851,2.5115,.0868;.4684,2.2081,.1663;-.641,3.5117,-.3642;-1.0134,2.5757,1.0975;-3.4512,-.8129,.4615;-4.0723,-.9721,1.3533;-4.0115,-.1748,-.2367;-3.2814,-1.7879,-.0157;-.4187,-2.1488,-.4772;-1.1163,-2.6891,-1.1396;.5953,-2.5084,-.6799;-.6867,-2.3666,.5628;-2.4125,1.8005,-.8639;2.3028,-.089,.1907; 1.8061483 0.6525743 0.5304854 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 1 -1.05974779e+00 -2.93106625e-01 -2.76188457e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 6 1 6 1 1 6 1 6 1 1 1 6 1 1 1 6 1 1 1 1 35 0.000477348 0.006632599 0.003724529 0.004279601 -0.003070172 0.003230304 -0.000659371 0.000002375 -0.000055676 -0.005490294 -0.000166985 -0.001846094 0.000478256 -0.000190100 -0.000100400 0.000642703 0.001265683 0.000463448 -0.018234092 -0.020244185 -0.008433804 0.004560724 0.003443067 -0.001850099 0.029443350 -0.022646641 -0.006127923 0.028564956 -0.042361711 -0.014943784 0.000403848 -0.007227855 -0.003161277 0.000363568 -0.000040611 -0.001087145 0.000994622 0.000240138 0.000514697 0.000298252 0.000386502 -0.000178365 -0.000119934 0.000081694 -0.000127300 -0.000297102 -0.000127446 0.000049448 -0.001469495 0.001866874 -0.001846939 0.001389521 -0.002402873 0.001358596 0.000119861 -0.001711279 0.000028974 0.000800638 -0.000762714 0.000552580 -0.000837661 0.000676735 0.000430813 -0.045709300 0.086356904 0.029405418 0.086356904 0.015440415 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) Closed 1 1 1 -2865.45362529299 -2865.45364001814 -0.000014725141 -2865.45364100085 -0.000000982716 -2865.45364104059 -0.000000039737 -2865.45364105210 -0.000000011509 -2865.45364105349 -0.000000001390 -2865.45364105393 -0.000000000440 -2865.45364105397 -0.000000000039 -2865.45364105397 -0.000000000007 -2865.45364105 9 2.858933546174e+03 -8.016186947019e+03 1.698394959691e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145631850 LenY= 3145587309 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) PT17602.200S 2026-01-20T17:22:26.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N C H C H H C H C H H H C H H H C H H H H Br -0.401408 0.037130 0.017581 0.039109 0.042118 0.044940 -0.029628 0.074312 -0.054880 0.082329 0.015829 0.020856 -0.092875 0.047814 0.045777 0.044436 0.002753 0.063372 0.056050 0.050293 0.041290 -0.147198 -0.00000 -482.94439 -62.52563 -56.33124 -56.33103 -56.33095 -14.54825 -10.41113 -10.35980 -10.35786 -10.32308 -10.30870 -10.30031 -8.69359 -6.51097 -6.51017 -6.50992 -2.61590 -2.61574 -2.61553 -2.61490 -2.61488 -1.11595 -0.90677 -0.89108 -0.83955 -0.77008 -0.74973 -0.74287 -0.66873 -0.63238 -0.61243 -0.56805 -0.55407 -0.53441 -0.52397 -0.50861 -0.49627 -0.48958 -0.47470 -0.45956 -0.44917 -0.44503 -0.41402 -0.29552 -0.29471 -0.29294 0.01091 0.12307 0.14579 0.15035 0.16477 0.17861 0.18894 0.20084 0.20190 0.21008 0.21839 0.22960 0.23817 0.24626 0.25745 0.26157 0.27455 0.28395 0.32014 0.35187 0.38300 0.43688 0.46312 0.47313 0.48870 0.49837 0.50344 0.51755 0.54048 0.55479 0.57634 0.59197 0.61507 0.61909 0.65888 0.66830 0.67663 0.68618 0.69586 0.69942 0.70150 0.70979 0.71411 0.72121 0.73410 0.73720 0.74385 0.74765 0.75609 0.75866 0.76405 0.77389 0.77858 0.78968 0.79708 0.80965 0.81156 0.81302 0.82043 0.83320 0.89662 0.89891 0.92263 0.96423 0.97951 1.03563 1.07080 1.08040 1.13775 1.17507 1.18993 1.23209 1.26632 1.32681 1.33922 1.40390 1.43966 1.44369 1.48410 1.51500 1.53491 1.58717 1.60802 1.61219 1.61906 1.66486 1.75670 1.80089 1.81655 1.82395 1.83135 1.84202 1.84907 1.85182 1.86410 1.86657 1.87670 1.88596 1.90212 1.91692 1.92439 1.93055 1.94753 1.95782 1.97968 1.99109 2.01073 2.02435 2.05516 2.06685 2.07733 2.10148 2.14965 2.20798 2.24124 2.28794 2.33821 2.35436 2.37907 2.39987 2.41825 2.46357 2.48594 2.50264 2.54325 2.54733 2.58239 2.61213 2.64025 2.64443 2.69659 2.75228 2.76195 2.78926 2.85579 2.90713 2.94802 2.95827 2.97103 3.01010 3.01483 3.03989 3.04787 3.05910 3.06859 3.12466 3.13046 3.29738 3.42719 3.62461 3.63893 3.64132 3.66475 3.73229 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N C H C H H C H C H H H C H H H C H H H H Br -0.220741 0.028833 0.080722 0.006722 0.089336 0.082635 0.094220 0.108929 -0.063625 0.043627 0.068136 0.056294 -0.058283 0.074205 0.062013 0.057975 -0.030851 0.112254 0.082870 0.084119 0.083362 -0.842752 -0.00000 -5.64097104e+00 -2.51178409e-01 -9.30732586e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -14.3379 -0.6384 -2.3657 14.5458 -76.1670 -54.8838 -59.6580 0.0998 -3.3954 0.1013 -12.5974 8.6858 3.9116 0.0998 -3.3954 0.1013 -33.2354 -5.0893 -0.1671 4.9362 0.7801 2.7029 8.3516 -1.8766 -5.0874 2.0798 -1633.7537 -674.1114 -201.7424 0.0342 -17.7725 -9.4087 0.4848 2.5540 -2.4688 -374.1171 -290.7586 -147.0716 -4.3839 7.6300 -1.3227 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2865.4536411 6.037E-9 5.887E-6 4.3074421,-6.7075309,2.4000889,-5.3185322,1.2255142,3.2987221 C01 [X(C6H14Br1N1)] -2.3299973 -5.0346956 1.4045855 0.000006429 0.000004415 0.000006377 -0.000005851 0.000002360 0.000000925 -0.000005093 -0.000001761 0.000004482 0.000000053 -0.000001339 -0.000005144 0.000007393 0.000003995 -0.000003707 0.000006787 0.000003913 -0.000003058 -0.000006686 -0.000004223 0.000000434 -0.000009480 -0.000005833 0.000005328 0.000002693 0.000004542 0.000006452 -0.000000110 0.000005561 0.000011797 0.000000558 0.000006361 0.000010098 0.000005845 0.000007563 0.000006158 0.000006483 0.000000756 -0.000011044 0.000008408 -0.000000857 -0.000013464 0.000003266 -0.000003744 -0.000010917 0.000001264 -0.000005213 -0.000011752 -0.000004973 -0.000006264 -0.000002506 -0.000004798 -0.000006595 -0.000003073 -0.000006567 -0.000003580 0.000001965 -0.000000065 -0.000002499 -0.000002910 -0.000000263 -0.000000470 -0.000000598 -0.000005293 0.000002912 0.000014156 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1105,.0021,.2741;1.3859,-.5434,.7723;1.576,-.0919,1.754;-.5466,-.7557,-.8037;-.9413,-.0435,-1.5396;.2373,-1.331,-1.3111;-.3657,1.1013,.7555;.2053,1.5545,1.5681;2.5426,-.2777,-.1781;2.6579,.803,-.3428;3.465,-.6768,.2656;2.3977,-.7715,-1.1497;-1.632,-1.6808,-.2759;-2.0516,-2.2584,-1.1105;-1.2253,-2.3886,.4604;-2.4493,-1.1177,.1955;-1.6796,1.6923,.4182;-2.4158,1.3041,1.1425;-1.6195,2.7789,.5386;-2.0258,1.4516,-.5933;1.2327,-1.6209,.9303;1.2278,3.3669,-.4976; Gaussian 16 GINC-BERON205 GRUFOR coments ES64L-G16RevC.02 60 C1[X(C6H14BrN)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1105,.0021,.2741;1.3859,-.5434,.7723;1.576,-.0919,1.754;-.5466,-.7557,-.8037;-.9413,-.0435,-1.5396;.2373,-1.331,-1.3111;-.3657,1.1013,.7555;.2053,1.5545,1.5681;2.5426,-.2777,-.1781;2.6579,.803,-.3428;3.465,-.6768,.2656;2.3977,-.7715,-1.1497;-1.632,-1.6808,-.2759;-2.0516,-2.2584,-1.1105;-1.2253,-2.3886,.4604;-2.4493,-1.1177,.1955;-1.6796,1.6923,.4182;-2.4158,1.3041,1.1425;-1.6195,2.7789,.5386;-2.0257,1.4516,-.5933;1.2327,-1.6209,.9303;1.2278,3.3669,-.4976; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 12 1 12 1 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 1 79 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 78.9183361 2 0 1 0 1 1 0 1 0 1 1 1 0 1 1 1 0 1 1 1 1 3 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 24.5000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "A2_XAT.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 2 4 4 4 7 7 7 9 9 9 13 13 13 17 17 17 2 4 7 3 9 21 5 6 13 8 17 22 10 11 12 14 15 16 18 19 20 1.4738 1.4723 1.2911 1.0972 1.5205 1.0997 1.0975 1.0968 1.5207 1.0917 1.4796 3.0401 1.0993 1.0986 1.0995 1.0983 1.0994 1.0987 1.1033 1.0949 1.0958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 4 1 1 1 3 3 9 1 1 1 5 5 6 1 1 1 8 8 17 2 2 2 10 10 11 4 4 4 14 14 15 7 7 7 18 18 19 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 4 7 7 3 9 21 9 21 21 5 6 13 6 13 13 8 17 22 17 22 22 10 11 12 11 12 12 14 15 16 15 16 16 18 19 20 19 20 20 116.3034 120.553 123.1272 107.4582 112.4817 106.8973 110.8258 107.3861 111.5307 108.5021 106.8365 112.1819 106.698 111.762 110.5871 115.9765 125.6379 106.7075 117.926 73.9403 94.233 110.1977 108.8333 111.9383 109.2477 108.8391 107.7211 109.1992 111.1025 111.5981 108.1582 108.1413 108.5354 107.5961 108.8226 113.7754 108.2736 108.5331 109.6881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 4 4 4 7 7 7 2 2 2 7 7 7 2 2 2 4 4 4 1 1 1 3 3 3 21 21 21 1 1 1 5 5 5 6 6 6 1 1 1 8 8 8 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 3 9 21 3 9 21 5 6 13 5 6 13 8 17 22 8 17 22 10 11 12 10 11 12 10 11 12 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 -161.5533 76.2045 -46.535 19.8716 -102.3707 134.8899 -138.5696 -23.8724 97.4681 39.9652 154.6624 -83.9971 -2.8498 -174.8708 77.0689 178.6755 6.6544 -101.4059 58.29 178.0652 -62.9822 -62.0279 57.7473 176.6999 178.3848 -61.84 57.1126 -177.0472 -57.8313 63.4509 60.828 -179.9562 -58.674 -57.8854 61.3305 -177.3874 91.1219 -151.7722 -29.1493 -80.759 36.3469 158.9699 -154.8135 -37.7076 84.9153 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00041 0.00244 0.00257 0.00355 0.00466 0.00727 0.01154 0.01340 0.02390 0.03346 0.03889 0.04218 0.04286 0.04326 0.04353 0.04389 0.04435 0.04627 0.04913 0.05135 0.08098 0.08243 0.08365 0.11969 0.12246 0.12377 0.12419 0.12507 0.12791 0.13749 0.13839 0.14541 0.15717 0.16406 0.16777 0.19288 0.22351 0.24338 0.25517 0.29152 0.30893 0.31807 0.33820 0.34367 0.34741 0.34760 0.34793 0.34879 0.34936 0.35029 0.35096 0.35136 0.35234 0.35490 0.35920 0.36117 0.36188 0.37291 0.44064 0.72793 Angle between quadratic step and forces= 77.03 degrees. 1 2 0.00034388 0.00000014 0.00000013 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.78516 2.78232 2.43976 2.07346 2.87329 2.07814 2.07405 2.07260 2.87374 2.06296 2.79610 5.74500 2.07731 2.07608 2.07781 2.07553 2.07748 2.07631 2.08502 2.06905 2.07080 2.02988 2.10405 2.14898 1.87550 1.96318 1.86571 1.93427 1.87424 1.94658 1.89372 1.86465 1.95794 1.86223 1.95061 1.93011 2.02417 2.19280 1.86240 2.05820 1.29050 1.64468 1.92331 1.89950 1.95369 1.90673 1.89960 1.88009 1.90589 1.93910 1.94775 1.88772 1.88742 1.89430 1.87791 1.89931 1.98576 1.88973 1.89426 1.91442 -2.81964 1.33002 -0.81219 0.34682 -1.78670 2.35427 -2.41850 -0.41665 1.70114 0.69752 2.69937 -1.46603 -0.04974 -3.05207 1.34511 3.11848 0.11614 -1.76987 1.01735 3.10782 -1.09925 -1.08259 1.00788 3.08400 3.11340 -1.07931 0.99680 -3.09006 -1.00935 1.10743 1.06165 -3.14083 -1.02405 -1.01029 1.07042 -3.09599 1.59038 -2.64893 -0.50875 -1.40951 0.63437 2.77455 -2.70200 -0.65812 1.48205 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00027 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00004 -0.00013 -0.00004 0.00003 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00004 -0.00005 0.00006 -0.00005 0.00006 0.00002 -0.00017 -0.00017 -0.00017 -0.00020 -0.00019 -0.00020 0.00026 0.00024 0.00022 0.00029 0.00026 0.00025 0.00005 -0.00001 0.00002 0.00002 -0.00003 -0.00000 -0.00004 -0.00006 -0.00006 -0.00004 -0.00006 -0.00006 -0.00004 -0.00006 -0.00006 0.00005 0.00004 0.00004 0.00004 0.00003 0.00003 0.00004 0.00002 0.00002 0.00108 0.00097 0.00100 0.00102 0.00091 0.00094 0.00096 0.00086 0.00089 -0.00002 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00027 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00004 -0.00013 -0.00004 0.00003 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00004 -0.00005 0.00006 -0.00005 0.00006 0.00002 -0.00017 -0.00017 -0.00017 -0.00020 -0.00019 -0.00020 0.00026 0.00024 0.00022 0.00029 0.00026 0.00025 0.00005 -0.00001 0.00002 0.00002 -0.00003 -0.00000 -0.00004 -0.00006 -0.00006 -0.00004 -0.00006 -0.00006 -0.00004 -0.00006 -0.00006 0.00005 0.00004 0.00004 0.00004 0.00003 0.00003 0.00004 0.00002 0.00002 0.00108 0.00097 0.00100 0.00102 0.00091 0.00094 0.00096 0.00086 0.00089 2.78514 2.78235 2.43974 2.07346 2.87330 2.07814 2.07405 2.07259 2.87373 2.06296 2.79608 5.74527 2.07731 2.07608 2.07781 2.07553 2.07748 2.07631 2.08502 2.06906 2.07079 2.02988 2.10407 2.14895 1.87550 1.96319 1.86571 1.93426 1.87425 1.94658 1.89370 1.86464 1.95795 1.86222 1.95066 1.93010 2.02417 2.19284 1.86227 2.05816 1.29053 1.64472 1.92331 1.89949 1.95370 1.90672 1.89961 1.88009 1.90589 1.93909 1.94777 1.88771 1.88742 1.89430 1.87786 1.89926 1.98581 1.88969 1.89432 1.91444 -2.81981 1.32985 -0.81236 0.34663 -1.78690 2.35408 -2.41823 -0.41641 1.70136 0.69781 2.69963 -1.46578 -0.04969 -3.05208 1.34513 3.11850 0.11611 -1.76987 1.01731 3.10776 -1.09931 -1.08263 1.00782 3.08393 3.11337 -1.07937 0.99675 -3.09001 -1.00931 1.10747 1.06169 -3.14080 -1.02402 -1.01026 1.07044 -3.09597 1.59145 -2.64796 -0.50775 -1.40849 0.63528 2.77549 -2.70104 -0.65727 1.48294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001591 0.000344 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.873250e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 2 4 4 4 7 7 7 9 9 9 13 13 13 17 17 17 2 4 7 3 9 21 5 6 13 8 17 22 10 11 12 14 15 16 18 19 20 1.4738 1.4723 1.2911 1.0972 1.5205 1.0997 1.0975 1.0968 1.5207 1.0917 1.4796 3.0401 1.0993 1.0986 1.0995 1.0983 1.0994 1.0987 1.1033 1.0949 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 4 1 1 1 3 3 9 1 1 1 5 5 6 1 1 1 8 8 17 2 2 2 10 10 11 4 4 4 14 14 15 7 7 7 18 18 19 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 4 7 7 3 9 21 9 21 21 5 6 13 6 13 13 8 17 22 17 22 22 10 11 12 11 12 12 14 15 16 15 16 16 18 19 20 19 20 20 116.3034 120.553 123.1272 107.4582 112.4817 106.8973 110.8258 107.3861 111.5307 108.5021 106.8365 112.1819 106.698 111.762 110.5871 115.9765 125.6379 106.7075 117.926 73.9403 94.233 110.1977 108.8333 111.9383 109.2477 108.8391 107.7211 109.1992 111.1025 111.5981 108.1582 108.1413 108.5354 107.5961 108.8226 113.7754 108.2736 108.5331 109.6881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 4 4 4 7 7 7 2 2 2 7 7 7 2 2 2 4 4 4 1 1 1 3 3 3 21 21 21 1 1 1 5 5 5 6 6 6 1 1 1 8 8 8 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 3 9 21 3 9 21 5 6 13 5 6 13 8 17 22 8 17 22 10 11 12 10 11 12 10 11 12 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 -161.5533 76.2045 -46.535 19.8716 -102.3707 134.8899 -138.5696 -23.8724 97.4681 39.9652 154.6624 -83.9971 -2.8498 -174.8708 77.0689 178.6755 6.6544 -101.4059 58.29 178.0652 -62.9822 -62.0279 57.7473 176.6999 178.3848 -61.84 57.1126 -177.0472 -57.8313 63.4509 60.828 -179.9562 -58.674 -57.8854 61.3305 -177.3874 91.1219 -151.7722 -29.1493 -80.759 36.3469 158.9699 -154.8135 -37.7076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 200 A 200 353 210 46 46 593.4207584018 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0159583019 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.473843 0.000000 2.084812 1.097228 0.000000 1.472341 2.502631 3.389393 0.000000 2.097140 3.318190 4.145712 1.097539 0.000000 2.075122 2.505951 3.566844 1.096770 1.760465 0.000000 1.291064 2.402833 2.488185 2.431523 2.628498 3.248165 0.000000 2.023179 2.535428 2.150316 3.395245 3.677726 4.076371 1.091672 0.000000 2.489558 1.520481 2.168418 3.187968 3.747856 2.776266 3.351377 3.445193 0.000000 2.740671 2.162036 2.523523 3.593162 3.886283 3.369124 3.230710 3.198716 1.099267 0.000000 3.422502 2.144130 2.475082 4.152414 4.803704 3.651289 4.251622 4.159470 1.098614 1.792084 0.000000 2.803068 2.184040 3.093404 2.964626 3.439664 2.237530 3.843693 4.195692 1.099529 1.788279 1.775186 0.000000 2.484158 3.391165 4.115402 1.520717 2.180546 2.165281 3.226035 4.152431 4.405236 4.957559 5.223130 4.222511 0.000000 3.420815 4.278142 5.104805 2.148820 2.514532 2.477818 4.196657 5.177498 5.089202 5.669353 5.901573 4.691425 1.098325 0.000000 2.744909 3.212508 3.846519 2.173703 3.095188 2.528977 3.606341 4.338369 4.365877 5.090280 4.996710 4.281820 1.099353 1.779741 0.000000 2.795156 3.920617 4.436712 2.179420 2.537405 3.087604 3.094989 4.008890 5.075904 5.482946 5.931163 5.042181 1.098736 1.779051 1.784309 0.000000 2.466226 3.810660 3.945460 2.961354 2.718594 3.975620 1.479631 2.212243 4.697200 4.492638 5.665961 5.015316 3.444100 4.252481 4.106389 2.922029 0.000000 2.971822 4.243025 4.272823 3.394798 3.344186 4.472484 2.096122 2.667149 5.369554 5.310336 6.267136 5.721252 3.396427 4.230873 3.939423 2.600598 1.103345 0.000000 3.282388 4.486123 4.464326 3.930233 3.569967 4.874529 2.105582 2.426757 5.213480 4.793505 6.153825 5.620908 4.533483 5.317984 5.183165 3.998723 1.094894 1.781499 0.000000 2.723448 4.181384 4.567773 2.665390 2.075229 3.657812 2.167367 3.107991 4.902337 4.734979 5.951158 4.981862 3.172898 3.745938 4.061773 2.720763 1.095819 1.785161 1.791100 0.000000 2.079363 1.099704 1.770413 2.630779 3.648922 2.469475 3.161641 3.397849 2.179110 3.086632 2.513214 2.530856 3.108869 3.918926 2.617611 3.788195 4.440848 4.681057 5.258057 4.730609 0.000000 3.628491 4.114399 4.141778 4.498657 4.173870 4.869622 3.040121 2.932211 3.887664 2.939827 4.683946 4.349735 5.805752 6.540203 6.329407 5.840633 3.477888 4.496753 3.086562 3.776668 5.188150 0.000000 C6H14BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.2865,.1516,-.2833;-1.3481,1.5333,-.7924;-.9426,1.5269,-1.8119;-2.1431,-.1561,.874;-1.5742,-.7848,1.571;-2.3338,.793,1.3894;-.4942,-.7124,-.8243;.0713,-.3655,-1.6912;-.5851,2.5115,.0868;.4684,2.2081,.1663;-.641,3.5117,-.3642;-1.0134,2.5757,1.0975;-3.4512,-.8129,.4615;-4.0723,-.9721,1.3533;-4.0115,-.1748,-.2367;-3.2814,-1.7879,-.0157;-.4187,-2.1488,-.4772;-1.1163,-2.6891,-1.1396;.5953,-2.5084,-.6799;-.6867,-2.3666,.5628;-2.4125,1.8005,-.8639;2.3028,-.089,.1907; 1.8061483 0.6525743 0.5304854 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -2865.45364105397 -2865.45364105 1 2.858933546284e+03 -8.016186950657e+03 1.698394963219e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145631850 LenY= 3145587309 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6522 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=432970700. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.03D-14 1.45D-09 XBig12= 4.44D+01 3.10D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.03D-14 1.45D-09 XBig12= 2.23D+00 2.69D-01. 66 vectors produced by pass 2 Test12= 1.03D-14 1.45D-09 XBig12= 6.45D-02 3.87D-02. 66 vectors produced by pass 3 Test12= 1.03D-14 1.45D-09 XBig12= 1.12D-03 7.06D-03. 66 vectors produced by pass 4 Test12= 1.03D-14 1.45D-09 XBig12= 2.00D-05 7.37D-04. 66 vectors produced by pass 5 Test12= 1.03D-14 1.45D-09 XBig12= 1.25D-07 6.10D-05. 36 vectors produced by pass 6 Test12= 1.03D-14 1.45D-09 XBig12= 5.82D-10 3.60D-06. 5 vectors produced by pass 7 Test12= 1.03D-14 1.45D-09 XBig12= 2.58D-12 1.92D-07. 3 vectors produced by pass 8 Test12= 1.03D-14 1.45D-09 XBig12= 9.78D-15 9.16D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 440 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.516 -4.776 120.105 -0.871 4.749 95.614 105.273 -4.718 97.804 -1.113 3.591 84.994 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) PT1687.300S 2026-01-20T17:23:43.000 -482.94439 -62.52563 -56.33124 -56.33103 -56.33095 -14.54825 -10.41113 -10.35980 -10.35786 -10.32308 -10.30870 -10.30031 -8.69359 -6.51097 -6.51017 -6.50992 -2.61590 -2.61574 -2.61553 -2.61490 -2.61488 -1.11595 -0.90677 -0.89108 -0.83955 -0.77008 -0.74973 -0.74287 -0.66873 -0.63238 -0.61243 -0.56805 -0.55407 -0.53441 -0.52397 -0.50861 -0.49627 -0.48958 -0.47470 -0.45956 -0.44917 -0.44503 -0.41402 -0.29552 -0.29471 -0.29294 0.01091 0.12307 0.14579 0.15035 0.16477 0.17861 0.18894 0.20084 0.20190 0.21008 0.21839 0.22960 0.23817 0.24626 0.25745 0.26157 0.27455 0.28395 0.32014 0.35187 0.38300 0.43688 0.46312 0.47313 0.48870 0.49837 0.50344 0.51755 0.54048 0.55479 0.57634 0.59197 0.61507 0.61909 0.65888 0.66830 0.67663 0.68618 0.69586 0.69942 0.70150 0.70979 0.71411 0.72121 0.73410 0.73720 0.74385 0.74765 0.75609 0.75866 0.76405 0.77389 0.77858 0.78968 0.79708 0.80965 0.81156 0.81302 0.82043 0.83320 0.89662 0.89891 0.92263 0.96423 0.97951 1.03563 1.07080 1.08040 1.13775 1.17507 1.18993 1.23209 1.26632 1.32681 1.33922 1.40390 1.43966 1.44369 1.48410 1.51500 1.53491 1.58717 1.60802 1.61219 1.61906 1.66486 1.75670 1.80089 1.81655 1.82395 1.83135 1.84202 1.84907 1.85182 1.86410 1.86657 1.87670 1.88596 1.90212 1.91692 1.92439 1.93055 1.94753 1.95782 1.97968 1.99109 2.01073 2.02435 2.05516 2.06685 2.07733 2.10148 2.14965 2.20798 2.24124 2.28794 2.33821 2.35436 2.37907 2.39987 2.41825 2.46357 2.48594 2.50264 2.54325 2.54733 2.58239 2.61213 2.64025 2.64443 2.69659 2.75228 2.76195 2.78926 2.85579 2.90713 2.94802 2.95827 2.97103 3.01010 3.01483 3.03989 3.04787 3.05910 3.06859 3.12466 3.13046 3.29738 3.42719 3.62461 3.63893 3.64132 3.66475 3.73229 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N C H C H H C H C H H H C H H H C H H H H Br -0.220741 0.028833 0.080722 0.006722 0.089336 0.082635 0.094220 0.108929 -0.063625 0.043627 0.068136 0.056294 -0.058283 0.074205 0.062013 0.057975 -0.030851 0.112254 0.082870 0.084119 0.083362 -0.842752 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 7 9 13 17 22 N C C C C C C Br -0.220741 0.192917 0.178693 0.203149 0.104432 0.135910 0.248392 -0.842752 0.00000 -5.64097138e+00 -2.51178384e-01 -9.30732631e-01 1.35516386e+02 -4.77625855e+00 1.20104769e+02 -8.71311036e-01 4.74899794e+00 9.56139640e+01 -5.7405 -0.0047 0.0080 0.0119 5.1924 18.0339 30.4192 73.6125 85.2366 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4760 73.2494 85.1355 96.0824 119.7853 143.4178 198.8760 226.8571 247.4482 291.4794 342.5878 372.8787 450.4668 544.1088 631.0997 763.2015 812.2362 820.3647 854.1475 954.6258 977.1201 1044.6179 1056.4854 1100.2841 1109.1226 1130.7346 1140.5938 1191.4438 1240.5125 1304.7431 1328.5623 1370.8129 1373.5934 1384.7248 1410.7487 1414.6020 1421.5175 1446.6587 1461.5819 1464.3499 1468.9171 1473.9226 1481.8950 1495.3087 1507.1202 1763.2123 3062.2563 3065.1583 3070.3768 3101.5574 3122.9356 3162.4647 3169.1293 3175.1775 3175.7922 3179.6243 3180.1988 3189.7255 3223.5399 3252.0541 4.5369 3.9296 2.6984 2.2023 2.1598 1.4196 2.7211 1.0625 1.1597 2.2817 2.3236 2.4367 2.1502 2.8722 2.9605 2.1835 1.1617 1.1608 1.1240 1.8079 1.6510 1.9117 1.6617 2.0690 1.9453 2.0579 1.7952 1.7495 1.9709 1.1060 1.2397 1.2432 1.2650 1.2525 1.2794 1.2792 1.1102 1.2372 1.1010 1.0331 1.0458 1.0554 1.2241 1.1033 1.0930 6.7298 1.0369 1.0452 1.0370 1.0639 1.0634 1.1062 1.1060 1.0926 1.1048 1.1076 1.1050 1.1075 1.1070 1.0942 0.0017 0.0124 0.0115 0.0120 0.0183 0.0172 0.0634 0.0322 0.0418 0.1142 0.1607 0.1996 0.2571 0.5010 0.6947 0.7493 0.4516 0.4603 0.4832 0.9707 0.9287 1.2291 1.0928 1.4757 1.4099 1.5503 1.3760 1.4632 1.7869 1.1094 1.2893 1.3765 1.4062 1.4150 1.5002 1.5082 1.3218 1.5255 1.3858 1.3052 1.3296 1.3508 1.5838 1.4534 1.4628 12.3271 5.7287 5.7856 5.7596 6.0298 6.1104 6.5184 6.5445 6.4901 6.5651 6.5976 6.5846 6.6390 6.7773 6.8181 18.8231 30.9916 8.3121 1.4384 1.3002 11.2920 3.4471 0.0982 1.6782 11.7918 18.9974 0.3609 0.3526 10.0558 22.5207 2.3905 3.4847 16.1412 19.1517 2.4208 12.3017 24.9982 33.4055 20.3713 16.9683 28.3932 2.4648 1.6796 28.2360 11.1672 2.3736 11.2190 14.9771 21.7567 18.6794 28.6094 15.7168 28.2051 13.9397 6.1040 28.1425 7.1565 8.9483 26.3763 25.9789 268.1949 25.0848 1.4332 16.3674 21.0589 9.1104 4.1591 6.8849 0.6773 15.2157 4.9076 9.8110 13.4588 0.5580 2.0223 -0.09 -0.03 0.06 -0.02 -0.03 0.05 0.02 -0.04 0.07 -0.21 -0.01 -0.03 -0.31 -0.05 0.02 -0.22 -0.01 -0.03 -0.07 -0.04 0.11 0.01 -0.05 0.16 -0.03 -0.05 0.09 -0.03 -0.06 0.10 -0.01 -0.04 0.11 -0.05 -0.08 0.08 -0.20 0.06 -0.17 -0.29 0.05 -0.24 -0.10 0.10 -0.21 -0.18 0.07 -0.19 -0.08 -0.03 0.14 0.13 -0.08 -0.04 -0.00 0.04 0.38 -0.32 -0.06 0.07 -0.01 0.01 0.01 0.13 0.02 -0.04 -0.12 0.04 -0.06 -0.15 0.05 -0.05 -0.27 0.04 -0.09 -0.02 0.03 0.01 0.09 0.13 0.01 -0.07 0.05 -0.03 -0.14 0.06 -0.11 -0.14 0.09 -0.10 -0.04 0.02 -0.12 -0.05 -0.02 -0.20 -0.04 0.02 -0.12 0.05 0.05 -0.09 0.01 -0.11 0.15 0.09 -0.10 0.21 -0.10 -0.20 0.15 0.05 -0.13 0.20 -0.09 0.05 -0.14 0.14 0.02 -0.37 -0.00 0.17 0.09 -0.34 -0.03 -0.23 -0.16 0.06 0.07 0.10 -0.03 0.06 0.02 -0.08 -0.00 0.02 -0.08 0.01 -0.04 -0.08 -0.01 0.07 -0.07 0.03 0.02 -0.24 -0.09 0.27 -0.09 0.16 -0.03 -0.09 -0.06 -0.05 -0.08 -0.07 0.07 -0.08 -0.03 0.07 -0.09 -0.08 0.05 -0.08 -0.04 0.11 -0.07 -0.01 -0.07 0.20 0.06 -0.02 0.16 0.10 -0.04 0.39 0.21 -0.26 0.24 -0.10 -0.04 -0.11 -0.13 0.11 -0.08 -0.31 0.01 -0.05 0.03 -0.24 -0.20 -0.20 0.02 -0.07 0.06 -0.00 0.05 0.02 0.01 0.00 -0.02 0.14 0.01 -0.01 0.24 0.00 0.03 -0.01 0.06 -0.02 0.03 0.22 0.09 -0.13 0.11 -0.15 -0.06 -0.06 -0.01 -0.01 -0.11 -0.00 0.12 -0.04 0.07 0.10 -0.09 0.14 0.20 -0.03 0.09 0.05 -0.05 0.04 0.07 -0.12 0.03 0.04 -0.03 0.02 0.04 -0.28 -0.10 0.16 -0.18 0.19 -0.13 -0.06 0.00 0.12 -0.07 -0.24 -0.05 -0.01 0.32 -0.46 -0.08 -0.09 0.16 0.08 -0.11 -0.03 0.04 -0.01 -0.05 0.00 0.02 -0.05 0.02 0.06 -0.29 0.01 -0.04 -0.06 -0.04 0.00 -0.06 -0.05 -0.00 -0.09 -0.06 0.02 -0.01 0.04 0.02 -0.02 0.07 0.03 0.24 -0.08 -0.09 0.25 -0.14 -0.38 0.17 -0.04 -0.00 0.52 -0.14 0.03 -0.03 -0.07 -0.04 -0.05 -0.11 -0.06 -0.04 -0.07 -0.04 0.01 -0.05 -0.06 0.03 0.04 0.02 -0.09 0.03 0.14 -0.00 0.02 -0.14 0.20 0.06 0.06 -0.04 0.11 0.32 -0.02 0.02 0.00 0.02 0.01 0.05 -0.03 0.00 0.02 -0.10 -0.01 -0.00 0.00 -0.01 0.03 -0.01 -0.03 0.02 -0.00 -0.02 0.05 0.06 0.04 0.06 0.06 0.05 0.07 0.00 0.04 -0.05 0.01 0.07 -0.11 -0.05 0.03 -0.07 0.07 0.05 -0.02 0.02 0.01 -0.03 -0.00 -0.06 -0.05 0.02 0.04 -0.01 0.04 0.04 -0.09 0.09 0.03 0.01 0.50 -0.01 -0.39 0.24 0.20 0.46 -0.38 -0.11 -0.14 -0.04 -0.02 0.08 -0.03 -0.02 -0.01 -0.09 -0.01 -0.14 -0.00 0.02 -0.06 0.07 0.08 -0.03 -0.02 0.05 -0.07 0.02 0.08 -0.07 0.03 0.08 -0.11 -0.01 0.02 -0.07 -0.02 0.02 -0.08 0.02 -0.15 0.11 -0.02 -0.27 0.16 0.16 -0.09 0.24 -0.05 -0.23 0.09 -0.08 0.05 0.11 0.04 0.10 0.21 -0.16 0.02 0.16 -0.14 0.02 0.14 0.20 0.07 0.07 0.36 -0.13 0.07 0.29 0.25 0.21 0.15 0.13 0.07 0.02 0.09 -0.10 -0.01 -0.01 -0.00 0.01 -0.01 0.01 -0.02 -0.01 0.02 -0.06 0.01 0.00 0.00 0.01 0.01 -0.02 0.03 0.04 0.01 0.03 -0.03 0.02 -0.00 -0.01 0.01 0.02 -0.01 -0.02 -0.01 0.01 0.02 0.07 -0.12 -0.15 0.02 0.09 0.09 -0.13 0.06 -0.00 0.03 0.00 -0.24 0.54 -0.07 0.26 -0.19 -0.41 -0.05 -0.21 0.47 0.02 -0.01 -0.03 0.02 0.01 -0.04 0.02 -0.00 -0.04 0.02 -0.02 -0.03 -0.03 -0.03 0.06 -0.00 -0.00 0.00 -0.02 -0.01 0.03 0.01 -0.01 0.01 0.03 -0.06 0.02 -0.03 -0.02 0.02 -0.04 -0.04 0.01 -0.02 -0.03 0.03 0.01 0.02 0.02 0.01 0.07 0.04 0.03 0.01 -0.02 -0.08 -0.27 0.36 0.48 -0.11 -0.35 -0.26 0.45 -0.18 -0.04 -0.01 0.01 -0.11 0.12 -0.01 0.03 -0.07 -0.10 -0.05 -0.08 0.14 0.04 0.01 -0.05 0.02 0.04 -0.05 0.04 0.03 -0.11 0.08 -0.04 -0.05 0.02 0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.09 -0.02 -0.04 0.19 -0.06 -0.00 -0.10 -0.00 -0.05 -0.10 0.04 -0.01 -0.11 0.02 -0.10 0.16 0.05 0.12 0.31 0.12 0.25 0.01 0.04 -0.03 0.07 0.22 -0.14 -0.22 0.07 0.07 0.09 -0.13 0.02 -0.15 -0.05 0.12 0.03 -0.04 0.25 -0.30 -0.09 0.21 -0.20 -0.06 0.13 0.01 -0.01 -0.09 -0.11 0.22 -0.16 -0.06 -0.14 -0.19 -0.02 -0.13 -0.12 0.10 -0.00 -0.16 0.00 0.00 -0.00 0.02 0.01 -0.06 -0.13 -0.01 -0.03 -0.26 0.07 -0.08 0.07 -0.00 -0.05 0.09 -0.00 -0.06 0.09 -0.01 -0.03 0.18 0.07 0.08 0.28 0.05 0.14 -0.03 -0.15 0.02 -0.10 -0.39 0.11 0.25 -0.12 0.05 -0.10 -0.09 -0.02 0.05 0.02 -0.00 0.07 0.05 0.01 0.06 0.03 0.00 0.01 0.01 0.00 -0.13 0.05 0.04 -0.22 0.28 -0.06 -0.21 -0.24 0.13 -0.32 0.04 -0.01 -0.15 -0.05 0.13 0.00 0.00 -0.00 -0.01 0.00 0.10 -0.02 -0.08 -0.06 0.04 -0.14 -0.03 -0.06 0.19 0.10 -0.08 0.33 0.26 -0.18 0.28 -0.10 -0.02 0.01 0.07 -0.09 0.08 0.05 -0.04 -0.15 -0.01 -0.05 -0.19 -0.02 -0.00 -0.10 0.10 -0.04 -0.24 -0.00 0.07 0.05 -0.04 0.02 -0.20 -0.13 0.04 0.05 -0.01 0.29 0.15 -0.17 0.06 -0.02 -0.13 -0.00 0.07 -0.14 0.05 0.04 -0.31 0.17 -0.16 -0.12 -0.02 -0.08 -0.13 -0.00 0.00 0.00 0.06 -0.05 -0.06 -0.08 0.02 0.13 -0.35 0.20 0.02 -0.04 0.13 -0.10 -0.09 0.30 0.11 -0.11 0.24 -0.32 0.06 -0.10 -0.03 0.09 -0.10 -0.02 0.00 0.08 0.04 -0.01 0.04 0.05 0.05 0.00 -0.13 0.03 0.27 0.04 -0.01 0.02 0.01 0.12 -0.05 0.09 -0.17 -0.04 0.08 0.03 0.03 -0.00 0.04 -0.13 -0.02 0.02 -0.15 0.02 0.03 -0.15 -0.02 0.06 -0.08 0.00 -0.13 -0.07 0.44 0.00 0.00 0.00 -0.16 0.05 -0.10 -0.05 0.16 -0.08 -0.03 0.15 -0.07 0.05 -0.01 -0.00 0.17 -0.15 -0.23 0.14 -0.10 0.20 -0.04 -0.06 0.20 0.11 -0.11 0.28 0.02 0.06 0.02 -0.00 -0.02 0.00 0.10 0.12 0.14 0.02 -0.02 0.03 0.07 0.01 -0.01 -0.02 0.02 -0.07 0.14 0.00 -0.08 0.12 0.02 0.01 0.05 -0.18 -0.00 0.05 -0.05 -0.11 0.06 -0.03 -0.22 0.16 -0.54 -0.04 -0.03 0.23 -0.07 0.00 0.00 -0.00 0.24 0.16 0.15 -0.05 0.12 -0.12 -0.15 0.08 -0.16 -0.01 -0.02 -0.07 -0.10 -0.13 -0.10 -0.07 -0.12 0.09 -0.05 -0.03 0.01 -0.23 -0.18 -0.17 -0.02 -0.03 -0.02 -0.10 -0.29 0.02 0.23 0.11 0.28 -0.09 -0.27 -0.03 -0.08 -0.04 -0.00 0.13 0.08 0.17 -0.26 -0.12 0.06 -0.20 -0.12 0.11 0.01 -0.07 0.01 0.08 -0.13 -0.02 0.05 0.07 -0.06 0.09 -0.17 0.01 -0.10 -0.06 0.02 -0.00 0.00 0.00 0.02 -0.04 -0.03 -0.02 0.11 -0.10 -0.07 0.11 -0.12 -0.04 -0.05 0.20 0.02 0.17 0.35 -0.16 0.06 -0.04 0.10 -0.01 -0.09 0.05 -0.01 -0.14 0.02 0.06 0.00 -0.02 -0.07 0.06 0.17 0.17 0.22 -0.04 -0.12 -0.01 -0.07 -0.04 0.03 -0.39 -0.13 -0.21 0.24 0.18 -0.02 -0.06 0.06 -0.17 0.03 -0.06 -0.01 -0.06 -0.06 0.07 -0.03 -0.30 0.15 -0.10 0.19 0.01 -0.03 0.10 -0.05 0.00 0.00 0.00 0.00 -0.01 -0.02 0.05 -0.01 -0.03 -0.26 0.00 -0.15 -0.04 0.06 0.04 -0.14 -0.29 -0.20 0.29 -0.02 0.32 0.02 -0.00 -0.03 0.04 0.02 -0.01 0.01 -0.01 -0.01 0.04 0.15 0.20 -0.10 0.01 0.05 -0.22 -0.10 -0.10 -0.03 0.02 0.01 -0.04 -0.20 -0.04 -0.17 -0.26 -0.13 0.37 0.04 0.12 -0.00 0.00 -0.01 -0.01 -0.03 0.03 -0.01 -0.05 0.05 -0.02 0.07 0.00 0.04 0.05 0.29 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.07 -0.02 -0.03 -0.36 -0.05 -0.20 0.02 -0.04 -0.02 0.12 0.19 0.12 -0.20 -0.00 -0.17 -0.04 -0.00 0.03 0.03 0.01 0.09 0.02 -0.01 -0.02 0.06 0.21 0.29 -0.14 0.01 0.06 -0.33 -0.16 -0.16 0.02 -0.02 -0.00 -0.00 0.13 0.01 0.14 0.19 0.09 -0.25 -0.02 -0.09 -0.01 0.03 0.00 0.02 0.02 -0.03 0.01 0.14 -0.07 0.05 -0.06 -0.00 0.07 0.09 0.40 -0.00 -0.00 -0.00 0.01 0.01 0.02 -0.00 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.03 0.01 -0.03 0.54 0.28 0.45 -0.01 -0.01 -0.01 -0.03 -0.08 -0.04 0.04 0.01 0.03 0.01 -0.04 -0.00 0.02 0.01 0.01 0.01 0.01 0.00 0.03 0.02 0.01 0.02 0.01 0.00 -0.05 -0.04 -0.05 0.06 -0.47 0.20 0.07 0.19 0.13 0.12 0.24 0.05 -0.01 -0.05 -0.04 -0.00 -0.00 -0.00 -0.06 -0.10 0.07 -0.05 -0.02 -0.06 -0.09 -0.25 -0.07 -0.05 -0.04 -0.05 -0.26 -0.11 0.06 -0.08 -0.03 -0.08 -0.00 -0.01 0.00 -0.10 0.13 -0.01 0.05 0.12 0.01 -0.00 -0.05 0.15 0.24 0.29 0.36 -0.04 -0.17 -0.00 0.11 0.07 -0.03 0.42 0.16 0.20 -0.12 -0.04 0.07 0.05 -0.03 0.14 0.03 0.01 -0.02 -0.07 0.06 0.04 -0.02 -0.18 0.10 -0.10 0.19 -0.02 -0.05 -0.04 -0.10 0.00 -0.00 -0.00 0.05 -0.06 -0.03 -0.02 -0.06 -0.04 -0.09 -0.04 -0.07 0.04 0.01 0.01 0.03 0.04 0.04 0.18 0.09 -0.09 -0.03 -0.08 0.01 0.24 -0.19 0.16 0.02 0.10 0.04 -0.04 -0.12 -0.00 0.25 0.20 0.22 0.13 -0.02 0.09 -0.06 -0.01 0.02 -0.20 -0.16 -0.11 0.01 -0.06 -0.08 0.11 0.05 -0.04 -0.05 0.12 0.03 0.08 0.18 -0.15 0.01 0.44 -0.26 0.12 -0.18 0.01 -0.09 -0.29 -0.02 -0.00 -0.00 -0.00 -0.05 0.03 0.02 -0.04 -0.11 -0.01 -0.06 -0.29 -0.01 0.12 0.07 -0.06 0.32 0.14 -0.17 0.18 0.05 0.00 0.05 0.08 0.07 -0.40 0.14 -0.20 0.05 0.07 0.03 0.04 0.04 0.13 0.09 0.13 0.17 0.00 -0.04 0.02 -0.09 -0.06 0.00 -0.24 -0.08 -0.11 0.02 -0.01 -0.05 -0.09 -0.00 -0.11 -0.03 -0.07 -0.06 0.01 -0.35 0.14 0.04 -0.01 0.21 0.07 0.19 0.03 -0.04 -0.12 -0.08 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.00 0.01 -0.02 0.01 0.09 -0.02 -0.08 -0.05 0.04 -0.20 -0.08 0.10 -0.13 -0.03 -0.01 0.13 0.03 0.05 -0.27 -0.22 -0.32 0.00 -0.01 0.02 0.02 0.04 -0.02 -0.03 -0.04 -0.06 0.03 0.06 0.02 0.05 0.03 0.00 0.13 0.05 0.06 0.01 0.02 0.04 0.07 0.01 0.06 -0.14 -0.00 -0.03 0.18 -0.39 -0.02 0.06 0.53 -0.02 0.33 -0.04 0.09 -0.00 0.02 0.00 0.00 0.00 0.00 -0.03 -0.10 0.06 0.01 0.16 0.09 0.17 -0.00 0.15 0.13 -0.05 -0.05 -0.07 0.11 0.27 0.26 0.15 -0.37 0.02 -0.03 0.04 -0.13 0.01 -0.03 -0.03 -0.04 -0.11 -0.06 -0.10 0.02 -0.05 0.04 0.08 -0.22 -0.24 -0.18 -0.07 0.04 -0.01 -0.03 -0.21 -0.03 -0.18 -0.21 -0.15 0.20 0.05 0.07 -0.03 0.03 -0.02 0.01 -0.03 -0.01 0.01 0.13 0.00 0.05 0.10 0.01 0.07 0.36 -0.03 0.00 0.00 0.00 0.00 0.03 -0.00 0.06 -0.01 0.11 0.04 -0.06 0.11 -0.12 -0.03 -0.12 -0.00 -0.04 -0.24 -0.10 -0.09 -0.02 0.01 0.02 -0.02 -0.09 -0.01 -0.11 -0.05 0.03 -0.09 -0.14 -0.28 -0.03 0.18 0.16 0.19 -0.06 -0.30 -0.08 0.06 0.02 0.14 -0.30 -0.10 -0.14 0.45 0.16 -0.04 0.27 0.19 -0.13 0.00 -0.02 0.02 0.02 0.01 -0.02 -0.01 -0.05 -0.02 -0.00 -0.09 0.01 0.05 -0.10 0.09 0.00 0.00 0.00 -0.05 0.02 -0.08 0.07 -0.04 0.13 0.05 -0.07 0.12 0.03 0.06 0.13 0.10 0.01 0.03 -0.05 0.01 0.20 0.04 0.05 -0.06 0.11 -0.00 -0.04 -0.05 0.04 -0.10 -0.16 -0.30 -0.01 0.22 0.20 0.24 -0.05 -0.34 -0.08 -0.02 -0.03 -0.11 0.25 0.17 0.12 -0.29 -0.04 0.10 -0.29 -0.18 0.08 -0.02 -0.04 0.05 0.08 -0.03 -0.06 -0.02 0.04 -0.09 0.06 -0.27 0.03 0.06 -0.09 0.08 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.12 0.04 -0.02 -0.09 0.33 -0.10 0.00 0.05 0.01 0.05 -0.03 -0.11 0.04 -0.03 0.17 -0.01 -0.10 0.12 -0.23 -0.09 0.00 -0.10 0.01 -0.01 -0.15 -0.24 -0.26 0.19 -0.00 -0.05 0.18 0.01 0.10 0.01 -0.04 -0.02 0.02 0.10 0.01 0.02 0.07 0.07 -0.18 -0.06 -0.05 0.02 0.06 -0.10 -0.12 0.01 0.10 0.05 0.00 0.17 -0.07 0.49 -0.04 0.05 -0.15 0.29 0.00 0.00 -0.00 0.03 -0.03 -0.00 -0.11 0.04 0.06 0.21 -0.11 0.20 -0.04 0.11 -0.00 -0.03 -0.12 -0.23 0.07 -0.02 0.29 0.03 -0.10 0.01 0.13 -0.28 0.00 0.07 -0.02 -0.05 0.09 0.13 0.23 -0.18 0.04 0.11 -0.24 -0.10 -0.17 0.03 -0.08 0.00 -0.06 0.18 -0.02 0.15 0.17 0.14 -0.27 -0.06 -0.14 -0.00 0.05 -0.04 -0.02 0.04 -0.01 0.03 0.13 -0.00 0.00 0.21 -0.01 -0.05 0.20 -0.24 -0.00 0.00 -0.00 0.02 0.14 -0.10 -0.04 -0.06 0.06 0.08 -0.06 0.11 0.00 -0.10 0.05 0.18 0.15 0.13 -0.35 -0.13 -0.03 -0.04 -0.06 0.08 0.09 -0.45 0.01 0.04 0.01 -0.02 0.03 0.01 0.13 -0.06 0.03 0.05 -0.10 -0.11 -0.07 -0.03 0.09 -0.01 0.07 -0.17 0.02 -0.17 -0.16 -0.12 0.22 0.05 0.17 0.05 0.02 -0.08 -0.15 0.03 0.11 0.06 -0.05 0.15 -0.09 0.34 -0.05 -0.06 -0.18 -0.09 0.00 0.00 -0.00 -0.01 0.03 0.01 0.01 -0.02 -0.00 -0.17 -0.58 -0.07 0.01 0.01 -0.01 -0.04 -0.02 0.01 -0.02 -0.01 0.01 0.02 -0.02 -0.02 0.18 -0.32 -0.04 -0.07 0.01 0.04 -0.08 -0.07 -0.14 0.12 -0.02 -0.06 0.18 0.06 0.14 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.02 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.01 -0.02 -0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 0.05 -0.01 0.16 0.59 0.08 0.00 0.00 0.00 0.00 -0.07 0.06 -0.01 0.02 -0.02 0.04 0.07 -0.00 -0.02 0.00 -0.01 0.65 0.27 -0.32 -0.40 -0.20 0.25 0.04 -0.04 -0.04 0.00 0.09 -0.01 -0.01 -0.00 0.00 0.01 0.03 -0.02 0.03 -0.00 -0.01 0.01 0.01 0.01 -0.03 0.05 -0.02 0.08 -0.05 0.04 -0.08 -0.06 -0.07 0.15 0.03 0.09 -0.02 0.02 0.02 0.07 -0.01 -0.05 -0.03 0.04 -0.06 0.04 -0.03 0.02 0.02 0.16 0.03 -0.00 0.00 -0.00 0.01 0.01 0.02 -0.01 -0.04 -0.01 0.10 0.21 0.04 -0.09 -0.05 0.02 0.26 0.20 -0.04 0.53 0.18 -0.16 -0.01 0.02 0.02 0.06 -0.22 -0.03 -0.01 -0.01 -0.03 0.01 0.08 0.11 0.06 0.07 0.14 0.09 0.08 0.02 -0.02 -0.02 -0.04 0.17 0.10 0.11 0.10 0.18 0.06 0.16 -0.04 0.07 0.01 0.06 -0.02 0.11 -0.26 0.14 -0.10 -0.24 -0.04 -0.07 -0.15 -0.08 0.03 0.14 0.08 -0.00 -0.00 -0.00 0.03 0.02 -0.01 -0.03 -0.08 -0.01 0.14 0.25 0.06 -0.03 -0.02 0.01 0.03 0.05 0.03 0.15 0.03 -0.02 -0.01 -0.00 -0.01 -0.07 0.23 0.04 -0.03 -0.00 -0.03 -0.00 0.12 0.15 0.14 0.09 0.15 0.16 0.06 0.05 -0.00 -0.00 -0.01 0.04 -0.02 0.02 0.03 0.04 0.01 0.02 -0.02 0.04 -0.00 -0.10 0.01 -0.25 0.43 -0.15 0.19 0.37 0.13 0.08 0.23 0.10 0.08 0.37 0.09 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.08 -0.02 0.20 0.37 0.07 0.07 0.03 -0.01 -0.25 -0.19 0.05 -0.35 -0.08 0.03 -0.00 -0.01 0.01 -0.01 0.03 0.03 -0.03 -0.01 -0.04 0.01 0.17 0.17 0.18 0.10 0.15 0.17 0.05 0.04 0.02 0.02 0.03 -0.14 -0.08 -0.09 -0.07 -0.15 -0.05 -0.14 0.03 -0.07 0.00 0.06 -0.01 0.14 -0.27 0.11 -0.11 -0.19 -0.10 -0.09 -0.14 -0.07 0.06 0.31 0.14 0.00 0.00 0.00 0.01 0.02 -0.02 -0.02 -0.05 -0.01 0.07 0.15 0.02 0.05 0.02 -0.00 -0.16 -0.07 0.08 -0.12 -0.05 0.06 -0.01 -0.02 0.01 -0.03 0.12 0.05 0.03 0.06 0.03 -0.05 -0.25 -0.03 -0.15 -0.06 -0.22 -0.09 -0.24 -0.00 -0.10 -0.05 -0.01 0.29 0.14 0.29 0.33 0.21 -0.12 0.35 0.07 -0.07 -0.01 0.01 0.01 0.19 -0.01 -0.19 -0.09 -0.15 -0.08 0.11 0.16 0.07 0.03 0.17 0.04 0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.03 0.06 0.03 -0.10 -0.17 -0.02 0.04 0.02 -0.01 -0.08 -0.04 0.04 -0.14 -0.06 0.07 0.00 -0.00 -0.00 0.04 -0.06 -0.01 -0.05 -0.09 -0.05 0.09 0.44 0.08 0.28 0.10 0.33 0.15 0.33 0.01 -0.06 -0.03 -0.00 0.18 0.10 0.18 0.19 0.10 -0.09 0.22 0.06 -0.07 -0.01 -0.01 0.01 0.11 0.05 -0.17 -0.04 -0.08 -0.02 0.12 0.14 0.07 -0.05 -0.27 -0.08 -0.00 -0.00 -0.00 -0.01 -0.03 0.02 0.00 0.01 -0.01 0.01 0.05 -0.00 0.03 0.03 0.01 -0.04 -0.13 -0.07 -0.17 0.02 -0.05 0.01 0.03 -0.02 0.05 -0.11 -0.05 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.02 -0.01 -0.05 -0.02 -0.00 0.17 0.04 0.16 0.20 0.09 -0.10 0.16 0.04 -0.05 0.03 0.00 -0.03 -0.42 0.01 0.44 0.18 0.31 0.18 -0.26 -0.38 -0.17 -0.01 -0.03 0.01 0.00 0.00 0.00 0.06 0.01 -0.08 0.00 0.01 0.04 -0.19 -0.20 -0.04 -0.03 -0.01 0.02 0.00 0.06 0.06 0.05 -0.03 0.08 0.01 -0.06 0.04 -0.28 0.48 0.07 -0.01 -0.01 -0.01 -0.01 0.02 0.03 0.00 0.01 0.05 0.05 0.06 0.02 -0.01 0.00 -0.01 0.07 -0.08 0.03 0.08 0.06 -0.02 0.00 -0.04 0.08 0.02 0.02 0.03 0.03 -0.19 0.18 -0.03 0.15 -0.41 -0.45 0.04 -0.09 0.04 0.11 -0.21 -0.00 -0.00 -0.00 0.03 -0.01 -0.02 0.01 0.01 0.02 -0.17 -0.02 -0.05 0.01 0.01 0.03 0.02 -0.25 -0.23 -0.18 0.12 -0.26 -0.02 -0.03 0.01 -0.09 0.16 0.05 -0.01 -0.00 -0.01 -0.02 -0.03 0.11 -0.05 0.00 0.01 0.09 0.02 0.03 -0.01 -0.00 -0.03 -0.10 -0.16 -0.11 0.01 0.31 0.25 0.12 -0.18 0.39 -0.02 0.04 -0.02 -0.01 0.04 -0.03 -0.02 -0.15 0.30 0.27 -0.16 0.01 0.03 0.08 -0.20 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.02 0.07 -0.04 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.02 -0.05 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.02 0.00 0.03 -0.01 -0.01 -0.08 -0.41 -0.11 -0.45 0.16 0.43 -0.09 0.55 -0.09 -0.00 0.01 0.01 0.07 -0.11 0.04 0.08 -0.03 -0.10 -0.09 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.03 0.03 -0.01 0.00 0.02 0.04 0.15 0.00 -0.00 -0.00 0.02 0.00 -0.02 -0.00 -0.00 -0.00 0.04 -0.07 0.01 0.01 -0.02 0.01 0.03 -0.02 0.00 -0.08 -0.01 -0.05 -0.00 -0.01 0.01 -0.05 0.10 0.02 0.00 -0.00 -0.00 -0.01 -0.07 -0.03 -0.07 0.03 0.08 -0.02 0.11 -0.02 0.01 -0.04 -0.00 -0.27 0.60 -0.08 -0.37 -0.03 0.30 0.44 0.15 -0.21 0.00 0.01 -0.00 -0.04 0.00 0.04 0.01 0.02 0.01 -0.04 -0.03 -0.02 0.01 0.04 0.06 -0.00 -0.00 -0.00 -0.01 -0.00 0.02 0.03 0.00 0.03 -0.36 0.16 -0.14 -0.01 -0.01 0.01 0.06 0.00 -0.04 0.02 0.03 -0.04 0.00 -0.00 -0.00 0.03 -0.06 -0.01 -0.00 0.01 -0.04 -0.09 -0.18 0.44 -0.25 -0.02 -0.05 0.35 -0.02 0.12 0.01 0.00 0.02 0.06 0.13 0.08 -0.03 -0.24 -0.17 -0.08 0.13 -0.28 -0.00 0.00 -0.00 -0.00 0.02 -0.02 0.00 -0.02 0.05 0.06 -0.01 0.01 0.06 0.04 -0.39 0.00 0.00 -0.00 0.05 0.00 -0.06 -0.02 0.00 0.01 0.06 -0.17 0.05 -0.04 -0.01 0.04 0.09 -0.00 -0.05 0.07 0.07 -0.07 -0.02 -0.04 0.02 -0.15 0.29 0.08 -0.01 -0.00 0.02 0.05 0.13 -0.22 0.17 -0.00 -0.00 -0.16 -0.03 -0.05 0.01 0.01 0.03 0.14 0.08 0.13 0.04 -0.28 -0.27 -0.17 0.14 -0.33 -0.02 0.05 -0.03 -0.04 0.04 0.01 -0.02 -0.16 0.36 0.30 -0.26 -0.00 0.00 0.08 0.04 -0.00 -0.00 -0.00 0.01 -0.01 -0.03 -0.02 0.06 -0.04 0.35 -0.36 0.12 -0.01 -0.00 -0.00 -0.01 0.06 0.06 0.01 -0.04 0.09 -0.00 -0.01 0.01 -0.05 0.11 0.02 -0.01 0.00 -0.03 -0.07 -0.07 0.46 -0.16 -0.05 -0.13 0.39 -0.09 0.15 -0.00 0.00 -0.00 0.02 -0.03 0.01 0.03 0.03 -0.00 -0.00 -0.02 0.03 -0.00 0.01 -0.00 -0.02 0.00 0.02 -0.00 -0.02 0.06 0.04 -0.08 -0.01 -0.10 -0.18 0.42 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.12 0.07 -0.04 0.01 -0.00 -0.07 -0.16 0.38 0.43 0.13 -0.28 0.51 -0.00 -0.02 -0.01 -0.01 0.04 0.01 0.00 -0.00 -0.00 -0.01 -0.03 -0.01 -0.02 0.02 0.04 -0.00 0.04 -0.01 -0.00 -0.00 -0.01 -0.06 -0.03 -0.05 -0.01 0.10 0.09 0.07 -0.05 0.11 -0.01 0.03 -0.02 -0.08 0.01 0.07 0.02 -0.06 0.26 0.17 -0.25 -0.03 0.03 0.05 -0.15 0.00 0.00 0.00 0.26 -0.32 -0.18 -0.02 0.02 0.02 -0.05 -0.09 0.01 -0.02 0.04 0.01 0.04 0.05 -0.04 -0.19 -0.14 0.27 -0.27 0.41 0.17 0.03 -0.43 0.08 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.02 0.02 0.02 -0.00 -0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.03 -0.00 0.02 0.00 -0.01 -0.00 0.01 -0.00 0.02 -0.08 0.00 0.06 -0.05 -0.05 -0.02 -0.17 -0.06 -0.06 0.20 0.04 0.06 0.26 -0.13 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.03 -0.03 0.58 -0.17 0.04 -0.03 0.48 -0.22 -0.23 0.03 0.54 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.05 -0.02 0.53 0.41 0.50 -0.35 0.12 0.07 0.09 0.07 -0.38 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.02 -0.02 0.30 0.08 -0.44 0.31 -0.37 0.39 -0.10 0.50 0.24 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 0.02 -0.05 -0.21 0.01 0.51 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 0.02 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.03 0.01 -0.00 -0.00 0.05 -0.03 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.80 -0.20 0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.07 0.39 -0.45 0.47 -0.12 0.56 0.29 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.04 0.01 -0.06 -0.02 0.02 -0.02 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.00 0.00 0.01 0.00 -0.02 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.01 0.04 0.18 -0.00 -0.45 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.06 0.00 -0.05 -0.42 0.12 -0.04 0.02 -0.20 0.08 -0.26 0.03 0.60 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.29 -0.08 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.02 -0.02 0.04 0.00 0.12 -0.14 0.15 0.06 -0.29 -0.15 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 0.02 0.03 -0.08 0.03 0.10 0.01 -0.14 -0.34 0.39 -0.43 -0.10 0.51 0.26 0.00 -0.00 0.00 -0.02 -0.02 -0.02 -0.03 0.01 0.01 0.01 0.01 -0.04 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 -0.05 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.00 -0.00 0.00 0.02 -0.01 0.00 -0.00 0.02 -0.01 0.01 -0.00 -0.03 0.00 -0.01 0.01 0.03 0.01 -0.04 -0.03 0.04 -0.04 -0.00 0.02 0.01 -0.06 0.01 -0.07 0.33 0.26 0.31 0.51 -0.19 -0.11 -0.17 -0.12 0.60 0.03 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 0.00 0.03 0.16 -0.01 -0.40 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.06 0.05 -0.27 0.07 -0.01 -0.04 0.67 -0.30 0.15 -0.03 -0.34 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.02 0.01 0.00 -0.00 0.00 -0.02 -0.01 -0.02 -0.03 0.01 0.01 0.01 0.01 -0.03 0.21 -0.05 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.05 0.01 0.04 0.20 -0.01 -0.49 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.06 0.04 0.01 0.57 -0.16 0.04 0.02 -0.32 0.15 0.11 -0.01 -0.27 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.02 0.01 0.00 -0.00 0.00 -0.02 -0.01 -0.02 -0.03 0.01 0.01 0.01 0.01 -0.03 0.38 -0.09 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.10 -0.11 0.12 0.02 -0.10 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.09 -0.46 -0.12 0.66 0.16 -0.18 0.18 -0.07 0.39 0.18 -0.00 0.00 -0.00 0.02 0.01 0.02 0.03 -0.01 -0.01 -0.01 -0.01 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.03 0.03 -0.08 0.00 -0.29 0.32 -0.35 -0.12 0.59 0.32 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.02 0.02 -0.04 -0.01 -0.07 -0.02 0.10 -0.12 0.14 -0.15 -0.06 0.33 0.16 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.01 0.01 0.00 0.00 -0.01 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.00 0.01 0.00 0.01 0.00 -0.01 -0.07 -0.04 0.12 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.07 0.01 0.06 0.00 0.01 0.02 0.69 -0.24 -0.13 0.16 0.12 -0.62 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.05 0.03 -0.07 -0.51 -0.32 0.78 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.01 0.01 -0.09 0.04 0.02 -0.03 -0.02 0.10 -0.00 0.00 0.00 0.00 0.00 0.00 7 6 1 6 1 1 6 1 6 1 1 1 6 1 1 1 6 1 1 1 1 35 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 6 1 6 1 1 6 1 6 1 1 1 6 1 1 1 6 1 1 1 1 35 14.00307 12.00000 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 78.91834 179.03096 999.22096 2765.57218 3402.05646 0.99984 0.00985 -0.01514 -0.00982 0.99995 0.00184 0.01516 -0.00169 0.99988 asymmetric 1 0.08668 0.03132 0.02546 1.80615 0.65257 0.53049 518860.5 36.65 105.39 122.49 138.24 172.34 206.35 286.14 326.40 356.02 419.37 492.91 536.49 648.12 782.85 908.01 1098.08 1168.63 1180.32 1228.93 1373.49 1405.86 1502.97 1520.05 1583.06 1595.78 1626.87 1641.06 1714.22 1784.82 1877.23 1911.50 1972.29 1976.29 1992.31 2029.75 2035.30 2045.25 2081.42 2102.89 2106.87 2113.44 2120.65 2132.12 2151.42 2168.41 2536.87 4405.90 4410.08 4417.59 4462.45 4493.21 4550.08 4559.67 4568.37 4569.26 4574.77 4575.60 4589.30 4637.95 4678.98 0.197624 0.208980 0.209925 0.158385 -2865.256018 -2865.244661 -2865.243716 -2865.295256 131.137 38.428 108.475 0.000 0.000 0.000 0.889 2.981 41.454 0.889 2.981 30.620 129.360 32.466 36.401 1 0.593 1.985 6.154 2 0.599 1.967 4.064 3 0.601 1.959 3.769 4 0.603 1.952 3.532 5 0.609 1.933 3.104 6 0.616 1.910 2.758 7 0.637 1.841 2.143 8 0.651 1.800 1.904 9 0.661 1.767 1.749 10 0.687 1.690 1.465 11 0.722 1.590 1.200 12 0.744 1.528 1.068 13 0.809 1.360 0.794 14 0.899 1.153 0.557 0.140658e-72 -72.851834 -167.747547 0.111840e+19 18.048598 41.558432 0.136107e-86 -86.866120 -200.016633 1 0.812898e+01 0.910036 2.095435 2 0.281435e+01 0.449378 1.034732 3 0.241702e+01 0.383280 0.882536 4 0.213754e+01 0.329914 0.759655 5 0.170611e+01 0.232008 0.534219 6 0.141646e+01 0.151205 0.348163 7 0.100304e+01 0.001318 0.003035 8 0.869390e+00 -0.060785 -0.139963 9 0.789686e+00 -0.102546 -0.236120 10 0.655547e+00 -0.183396 -0.422285 11 0.541118e+00 -0.266708 -0.614119 12 0.487290e+00 -0.312212 -0.718895 13 0.380543e+00 -0.419596 -0.966156 14 0.290049e+00 -0.537528 -1.237705 0.108221e+05 4.034312 9.289346 1 0.864434e+01 0.936732 2.156905 2 0.335842e+01 0.526135 1.211471 3 0.296820e+01 0.472493 1.087954 4 0.269524e+01 0.430597 0.991487 5 0.227787e+01 0.357529 0.823242 6 0.200212e+01 0.301490 0.694207 7 0.162075e+01 0.209717 0.482891 8 0.150292e+01 0.176935 0.407407 9 0.143467e+01 0.156751 0.360933 10 0.132446e+01 0.122040 0.281008 11 0.123676e+01 0.092284 0.212491 12 0.119818e+01 0.078521 0.180802 13 0.112834e+01 0.052441 0.120749 14 0.107804e+01 0.032634 0.075143 0.100000e+01 0.000000 0.000000 0.941556e+08 7.973846 18.360459 0.109759e+07 6.040440 13.908626 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -14.3379 -0.6384 -2.3657 14.5458 -76.1670 -54.8838 -59.6580 0.0998 -3.3954 0.1013 -12.5974 8.6858 3.9116 0.0998 -3.3954 0.1013 -33.2354 -5.0893 -0.1671 4.9362 0.7801 2.7029 8.3516 -1.8766 -5.0874 2.0798 -1633.7536 -674.1114 -201.7424 0.0342 -17.7725 -9.4087 0.4848 2.5540 -2.4688 -374.1171 -290.7586 -147.0716 -4.3839 7.6300 -1.3227 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2865.4536411 7.006E-10 5.887E-6 0.1976235 0.2089804 -2865.2446606 -2865.2437164 -2865.2952564 4.3074422,-6.7075308,2.4000887,-5.3185323,1.2255142,3.2987221 C01 [X(C6H14Br1N1)] -2.3299974 -5.0346959 1.4045856 -0.6343141 0.2550977 0.0326211 -0.024682 -1.3139136 0.0120888 0.0277979 -0.2460274 -0.3831759 0.6087125 -0.2147476 0.0712437 -0.1238491 0.2875758 -0.0942015 0.0989761 -0.230601 0.2348278 0.0041244 0.0474495 0.0267861 0.0116395 0.0460908 -0.110168 -0.0213493 -0.0308729 -0.0542602 0.2940887 0.1918978 0.0478153 0.2271742 0.4256062 0.0991645 0.1165113 0.2826383 0.3689192 0.0500691 -0.0175479 -0.0573873 -0.0026121 -0.0510324 0.0917762 -0.0525885 -0.0100137 0.0246357 -0.0358627 0.0323891 0.0831443 0.0176909 0.0324737 -0.0455475 0.0144264 -0.0594329 0.0645619 0.8824616 -0.1048938 -0.2329106 0.0156238 1.6861461 -0.0564023 -0.2034411 -0.0603605 0.2926471 0.0281104 -0.0440893 -0.0480979 0.0076581 0.0788035 0.0153773 -0.0118368 0.0498738 0.0970762 -0.0979133 0.082835 -0.0081133 0.0331808 -0.0710445 0.0441011 -0.0391928 0.1216891 0.0324668 0.090323 -0.0657809 0.0329832 -0.0815279 0.0590191 0.0189549 0.044844 -0.0062829 0.0504367 -0.0862642 0.0886744 -0.036771 0.067974 0.0813272 0.0392505 -0.0473442 0.0231402 0.0467398 0.0715852 -0.0540792 -0.0364569 -0.0295003 0.0428159 -0.0877352 0.0130976 -0.0810884 -0.0927651 0.0187779 -0.017894 -0.0222862 -0.0300509 0.0166536 -0.0208408 -0.009699 -0.1077197 -0.0429308 0.0524163 -0.0988808 -0.0427307 -0.0719469 0.0093841 -0.0650027 -0.0486133 -0.0671494 -0.0145906 0.0261556 0.0569542 -0.0605481 0.0147205 0.0115456 0.0854421 -0.0221018 0.1235568 0.0030228 -0.0317037 0.0292258 0.0680847 0.0920782 0.0098265 -0.0489094 0.0898016 -0.011808 0.0544044 -0.4501594 0.1122712 0.0810803 0.0389222 -0.1227798 -0.0072425 0.111376 -0.0051339 -0.0720614 0.0158931 -0.0129995 0.0595437 -0.0313965 0.078282 0.0660133 -0.006862 0.0889496 0.0839106 0.1436284 -0.0284152 -0.0357125 0.0154731 -0.0031731 -0.0167128 -0.0892972 -0.0010096 0.1351637 0.0879263 0.0169866 -0.0108134 0.0309549 0.0971878 -0.0684328 -0.0593488 -0.0224893 -0.0034886 -0.0078088 -0.0321197 0.0261132 -0.0164946 -0.0903008 0.056614 -0.0102492 0.0373374 0.0920758 -1.0302463 -0.2223335 0.0624124 -0.1610299 -1.3104935 0.0924128 0.1050933 0.2128043 -0.9176159 118.590205|1.7322798|136.8021361|-5.1631856|-0.5041562|95.8427778 0.000006428 0.000004418 0.000006370 -0.000005843 0.000002353 0.000000929 -0.000005094 -0.000001761 0.000004482 0.000000048 -0.000001348 -0.000005150 0.000007393 0.000003996 -0.000003707 0.000006786 0.000003914 -0.000003057 -0.000006695 -0.000004220 0.000000442 -0.000009482 -0.000005835 0.000005328 0.000002694 0.000004542 0.000006452 -0.000000110 0.000005562 0.000011797 0.000000556 0.000006362 0.000010097 0.000005846 0.000007563 0.000006158 0.000006486 0.000000759 -0.000011041 0.000008409 -0.000000856 -0.000013463 0.000003265 -0.000003742 -0.000010919 0.000001266 -0.000005214 -0.000011753 -0.000004969 -0.000006265 -0.000002502 -0.000004797 -0.000006595 -0.000003075 -0.000006567 -0.000003578 0.000001966 -0.000000067 -0.000002500 -0.000002913 -0.000000263 -0.000000467 -0.000000598 -0.000005292 0.000002914 0.000014156 165.9749 AuxInfo=1/0/N:2;4;7;9;13;17;22;1;3;5;6;8;10;11;12;14;15;16;18;19;20;21/rA:22nN0C0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1105,.0021,.2741;1.3859,-.5434,.7723;1.576,-.0919,1.754;-.5466,-.7557,-.8037;-.9413,-.0435,-1.5396;.2373,-1.331,-1.3111;-.3657,1.1013,.7555;.2053,1.5545,1.5681;2.5426,-.2777,-.1781;2.6579,.803,-.3428;3.465,-.6768,.2656;2.3977,-.7715,-1.1497;-1.632,-1.6808,-.2759;-2.0516,-2.2584,-1.1105;-1.2253,-2.3886,.4604;-2.4493,-1.1177,.1955;-1.6796,1.6923,.4182;-2.4158,1.3041,1.1425;-1.6195,2.7789,.5386;-2.0258,1.4516,-.5933;1.2327,-1.6209,.9303;1.2278,3.3669,-.4976;