Gaussian 09 19-Jan-2026 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 UB3LYP Gen SP #p b3lyp/gen scrf=(smd,solvent=toluene) nosymm empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) scf=(conver=6) 230.0170999999999 -1 2 AuxInfo=1/0/N:6,7,22,18,20,16,17,5,15,1,3,2;14/E:(1,2)(4,5)(6,7);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;/rA:25nC3O1NHC3CCHHHHHHBr0C3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;;s3;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;/rC:-.2304,-.5828,.0797;-.8284,-1.6724,.1384;1.1486,-.4868,-.0375;1.5366,.421,-.3001;-.9559,.6853,.1641;-.283,1.9903,.4498;-2.4435,.6528,.0363;.4476,1.9045,1.2654;.2871,2.3705,-.4124;-1.0176,2.7549,.7274;-2.8001,-.3447,-.2286;-2.929,.9546,.9788;-2.7833,1.3724,-.7241;2.9163,2.4296,-1.4902;2.0821,-1.5374,-.0519;3.409,-1.216,-.4031;1.7729,-2.8676,.2933;4.3952,-2.198,-.4071;3.6493,-.193,-.6814;2.7771,-3.8374,.2842;.7569,-3.126,.5525;4.091,-3.5188,-.063;5.4101,-1.9235,-.6854;2.5186,-4.8594,.5535;4.8631,-4.2842,-.0686; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3505058.1.iqtc09.q/Gau-44975.inp" -scrdir="/scratch/3505058.1.iqtc09.q/" mem=8GB nprocshared=16 #p b3lyp/gen scrf=(smd,solvent=toluene) nosymm empiricaldispersion=gd3 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,25=1,30=1,70=32201,72=13,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,6=6,38=5,53=13,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title Card Required 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 12 16 14 1 12 12 12 1 1 1 1 1 1 79 12 12 12 12 1 12 1 12 1 1 1 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 1 0 0 0 1 1 1 1 1 1 3 0 0 0 0 1 0 1 0 1 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) 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. NBasis= 708 RedAO= T EigKep= 1.04D-06 NBF= 708 NBsUse= 706 1.00D-06 EigRej= 6.24D-07 NBFU= 706 (5D, 7F) 4 8 9 10 11 12 13 19 21 23 24 25 S 3 1.00 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.00 3.2723041000e-01 1.0000000000e+00 S 1 1.00 1.0307241000e-01 1.0000000000e+00 P 1 1.00 1.4070000000e+00 1.0000000000e+00 P 1 1.00 3.8800000000e-01 1.0000000000e+00 P 1 1.00 9.5774129632e-02 1.0000000000e+00 D 1 1.00 1.0570000000e+00 1.0000000000e+00 1 5 6 7 15 16 17 18 20 22 S 6 1.00 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.00 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.00 5.7696339419e-01 1.0000000000e+00 S 1 1.00 2.2972831358e-01 1.0000000000e+00 S 1 1.00 9.5164440028e-02 1.0000000000e+00 S 1 1.00 4.8475401370e-02 1.0000000000e+00 P 4 1.00 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.00 2.8887547253e-01 4.6445822433e-01 P 1 1.00 1.0056823671e-01 2.4955789874e-01 D 1 1.00 1.0970000000e+00 1.0000000000e+00 D 1 1.00 3.1800000000e-01 1.0000000000e+00 D 1 1.00 9.0985336424e-02 1.0000000000e+00 F 1 1.00 7.6100000000e-01 1.0000000000e+00 3 S 6 1.00 1.9730800647e+04 2.9578958745e+03 6.7322133595e+02 1.9068249494e+02 6.2295441898e+01 2.2654161182e+01 2.1887984991e-04 1.6960708803e-03 8.7954603538e-03 3.5359382605e-02 1.1095789217e-01 2.4982972552e-01 S 2 1.00 8.9791477428e+00 3.6863002370e+00 4.0623896148e-01 2.4338217176e-01 S 1 1.00 8.4660076805e-01 1.0000000000e+00 S 1 1.00 3.3647133771e-01 1.0000000000e+00 S 1 1.00 1.3647653675e-01 1.0000000000e+00 S 1 1.00 6.8441605847e-02 1.0000000000e+00 P 4 1.00 4.9200380510e+01 1.1346790537e+01 3.4273972411e+00 1.1785525134e+00 5.5552416751e-03 3.8052379723e-02 1.4953671029e-01 3.4949305230e-01 P 1 1.00 4.1642204972e-01 4.5843153697e-01 P 1 1.00 1.4260826011e-01 2.4428771672e-01 D 1 1.00 1.6540000000e+00 1.0000000000e+00 D 1 1.00 4.6900000000e-01 1.0000000000e+00 D 1 1.00 1.2829642058e-01 1.0000000000e+00 F 1 1.00 1.0930000000e+00 1.0000000000e+00 2 S 6 1.00 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.00 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.00 1.1703108158e+00 1.0000000000e+00 S 1 1.00 4.6474740994e-01 1.0000000000e+00 S 1 1.00 1.8504536357e-01 1.0000000000e+00 S 1 1.00 7.0288026270e-02 1.0000000000e+00 P 4 1.00 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.00 5.2935117943e-01 4.4794207502e-01 P 1 1.00 1.7478421270e-01 2.4446069663e-01 P 1 1.00 5.1112745706e-02 1.0000000000e+00 D 1 1.00 2.3140000000e+00 1.0000000000e+00 D 1 1.00 6.4500000000e-01 1.0000000000e+00 D 1 1.00 1.4696477366e-01 1.0000000000e+00 F 1 1.00 1.4280000000e+00 1.0000000000e+00 14 S 8 1.00 5.6507325256e+05 8.4701723179e+04 1.9276271900e+04 5.4564284576e+03 1.7769503500e+03 6.3919398276e+02 2.4878823961e+02 9.8678305494e+01 2.3660314690e-04 1.8348332508e-03 9.5465849860e-03 3.8877142153e-02 1.2718314231e-01 3.0437662191e-01 4.4490940497e-01 2.4381643058e-01 S 4 1.00 6.0607824568e+02 1.8845598484e+02 3.1497144506e+01 1.3736008320e+01 -2.6527158709e-02 -1.2484584809e-01 5.6468683559e-01 5.5555268564e-01 S 2 1.00 2.1203212766e+01 3.7616420178e+00 -2.4940920493e-01 7.1213119743e-01 S 1 1.00 1.7735933962e+00 1.0000000000e+00 S 1 1.00 4.5197413664e-01 1.0000000000e+00 S 1 1.00 1.6613377099e-01 1.0000000000e+00 S 1 1.00 5.2769579657e-02 1.0000000000e+00 P 6 1.00 3.0196955723e+03 7.1535481126e+02 2.2998328751e+02 8.6167844615e+01 3.4667870802e+01 1.4113870307e+01 2.4971049798e-03 2.0419267596e-02 9.6897148309e-02 2.8053901252e-01 4.4606390473e-01 2.4410073923e-01 P 4 1.00 5.7085653082e+01 8.8193845840e+00 3.9340302872e+00 1.7998830384e+00 -2.1855950710e-02 3.2707075320e-01 5.7855229520e-01 3.3570987698e-01 P 1 1.00 6.6899410512e-01 1.0000000000e+00 P 1 1.00 2.7136238231e-01 1.0000000000e+00 P 1 1.00 1.0083790243e-01 1.0000000000e+00 P 1 1.00 2.9005224647e-02 1.0000000000e+00 D 5 1.00 1.6885370257e+02 4.9977949919e+01 1.8274913338e+01 7.2455694631e+00 2.8562315025e+00 8.9663981988e-03 6.2062059316e-02 2.1474732384e-01 4.0335336746e-01 4.2208813080e-01 D 1 1.00 1.0459621144e+00 1.7874813267e-01 D 1 1.00 5.6865655000e-01 1.0000000000e+00 D 1 1.00 2.2031490000e-01 1.0000000000e+00 D 1 1.00 7.5865567476e-02 1.0000000000e+00 F 1 1.00 5.7083312000e-01 1.0000000000e+00 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 25 25 25 1.00e+00 60 F Grimme-D3 -0.0231671855 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.0170999999999 AuxInfo=1/0/N:6,7,22,18,20,16,17,5,15,1,3,2;14/E:(1,2)(4,5)(6,7);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;/rA:25nC3O1NHC3CCHHHHHHBr0C3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;;s3;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;/rC:-.2304,-.5828,.0797;-.8284,-1.6724,.1384;1.1486,-.4868,-.0375;1.5366,.421,-.3001;-.9559,.6853,.1641;-.283,1.9903,.4498;-2.4435,.6528,.0363;.4476,1.9045,1.2654;.2871,2.3705,-.4124;-1.0176,2.7549,.7274;-2.8001,-.3447,-.2286;-2.929,.9546,.9788;-2.7833,1.3724,-.7241;2.9163,2.4296,-1.4902;2.0821,-1.5374,-.0519;3.409,-1.216,-.4031;1.7729,-2.8676,.2933;4.3952,-2.198,-.4071;3.6493,-.193,-.6814;2.7771,-3.8374,.2842;.7569,-3.126,.5525;4.091,-3.5188,-.063;5.4101,-1.9235,-.6854;2.5186,-4.8594,.5535;4.8631,-4.2842,-.0686; 0.000000 1.244205 0.000000 1.387293 2.311871 0.000000 2.067408 3.188628 1.021578 0.000000 1.463457 2.361279 2.417316 2.549067 0.000000 2.600122 3.716067 2.902261 2.517169 1.495730 0.000000 2.535041 2.832906 3.769251 4.000993 1.493458 2.574398 0.000000 2.837668 3.961315 2.812009 2.416085 2.160796 1.098337 3.381741 0.000000 3.038422 4.229900 3.007817 2.318285 2.171842 1.101362 3.256951 1.748662 0.000000 3.489916 4.470251 3.973167 3.609233 2.145731 1.095992 2.632463 1.777457 1.774515 0.000000 2.599071 2.405259 3.955872 4.404343 2.148550 3.499683 1.091873 4.223555 4.115383 3.701159 0.000000 3.233324 3.466943 4.442664 4.675648 2.151601 2.890234 1.102315 3.519383 3.779284 2.637768 1.778293 0.000000 3.314570 3.719722 4.403162 4.443679 2.144850 2.830398 1.100675 3.831452 3.243511 2.671317 1.787222 1.759411 0.000000 4.630492 5.788038 3.706858 2.711927 4.557751 3.767302 5.849360 3.736732 2.842211 4.527558 6.478124 6.514531 5.847251 0.000000 2.505228 2.919776 1.405486 2.048071 3.770490 4.276712 5.028489 4.031577 4.315537 5.351555 5.028889 5.690642 5.708846 4.301418 0.000000 3.725484 4.296122 2.403077 2.489230 4.794679 4.963756 6.159308 4.614237 4.754939 6.053136 6.272372 6.840412 6.719174 3.836021 1.409738 0.000000 3.046134 2.866919 2.483372 3.350006 4.481765 5.277314 5.498833 5.047170 5.490252 6.291837 5.248820 6.098107 6.306478 5.705118 1.408534 2.426791 0.000000 4.923577 5.278182 3.688480 3.878386 6.105200 6.337295 7.422318 5.933837 6.143885 7.423978 7.432281 8.093374 8.023623 4.977419 2.431637 1.391694 2.795543 0.000000 3.972860 4.786483 2.598962 2.232933 4.763841 4.637852 6.192973 4.294187 4.236565 5.696867 6.467101 6.880939 6.620494 2.840680 2.158728 1.087108 3.409445 2.156741 0.000000 4.436083 4.208059 3.739214 4.473699 5.865531 6.584327 6.890389 6.273626 6.724806 7.619305 6.600535 7.483639 7.686112 6.514850 2.426057 2.782687 1.396048 2.404958 3.869749 0.000000 2.768773 2.190373 2.732549 3.730418 4.196547 5.221917 4.978809 5.090174 5.600286 6.145273 4.582421 5.515356 5.865045 6.300851 2.155204 3.405107 1.079927 3.875424 4.300139 2.158478 0.000000 5.226339 5.258320 4.225059 4.701380 6.572452 7.052999 7.753153 6.667132 7.019640 8.129018 7.588795 8.389081 8.462662 6.228981 2.821626 2.425603 2.434021 1.398378 3.411519 1.395869 3.413079 0.000000 5.847904 6.297617 4.543589 4.544142 6.932052 7.001306 8.296807 6.563939 6.690180 8.074540 8.373105 8.977378 8.831548 5.081001 3.409690 2.141179 3.883025 1.087566 2.468835 3.396416 4.962878 2.161512 0.000000 5.105924 4.640223 4.620130 5.438334 6.554980 7.401205 7.434652 7.109564 7.627832 8.397138 7.020200 7.978700 8.281172 7.580553 3.404776 3.870688 2.142694 3.395221 4.957729 1.088048 2.471455 2.156339 4.302887 0.000000 6.298112 6.265596 5.312142 5.767004 7.655808 8.131473 8.818825 7.718557 8.083530 9.206785 8.618058 9.447710 9.533878 7.133481 3.908868 3.411783 3.418649 2.164710 4.311271 2.162341 4.311384 1.087245 2.500471 2.492927 0.000000 0.5154332 0.3959421 0.2284710 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= 790 790 790 790 790 MxSgAt= 25 MxSgA2= 25. 1 open 1 1 1 -3092.39692002856 -3092.54683783253 -0.149917803967 -3092.74937389736 -0.202536064834 -3092.81542522638 -0.066051329017 -3092.82746713370 -0.012041907322 -3092.82779107147 -0.000323937762 -3092.82785990029 -0.000068828825 -3092.82786675188 -0.000006851593 -3092.82786947831 -0.000002726426 -3092.82787010997 -0.000000631661 -3092.82787018050 -0.000000070531 -3092.82787018 11 0.7561 3.086018149367e+03 -9.354003080272e+03 2.186946861060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1956200 IEndB= 1956200 NGot= 1073741824 MDV= 1072443065 LenX= 1072443065 LenY= 1071802265 Requested convergence on RMS density matrix=1.00D-06 within 128 cycles. Requested convergence on MAX density matrix=1.00D-04. Requested convergence on energy=1.00D-04. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7561 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 C O N H C C C H H H H H H Br C C C C H C H C H H H 13 17 14 1 13 13 13 1 1 1 1 1 1 79 13 13 13 13 1 13 1 13 1 1 1 -0.03036 0.01373 0.00339 -0.00052 0.05734 -0.02294 -0.02442 0.01312 0.02378 0.00154 0.00052 0.02000 0.01663 0.00391 -0.00361 0.00155 0.00149 -0.00158 -0.00029 -0.00157 -0.00026 0.00164 0.00012 0.00013 -0.00032 -34.13148 -8.32214 1.09389 -2.33387 64.45930 -25.78477 -27.45137 58.65308 106.29827 6.87336 2.30538 89.41223 74.33355 4.39720 -4.05947 1.74558 1.67181 -1.77972 -1.30914 -1.76914 -1.14479 1.84093 0.55409 0.58414 -1.43755 -12.17896 -2.96955 0.39033 -0.83278 23.00068 -9.20065 -9.79533 20.92888 37.92986 2.45259 0.82262 31.90451 26.52406 1.56903 -1.44852 0.62287 0.59654 -0.63505 -0.46713 -0.63127 -0.40849 0.65689 0.19771 0.20843 -0.51295 -11.38504 -2.77597 0.36488 -0.77850 21.50131 -8.60087 -9.15679 19.56456 35.45728 2.29271 0.76899 29.82471 24.79500 1.46675 -1.35409 0.58226 0.55766 -0.59365 -0.43668 -0.59012 -0.38186 0.61407 0.18482 0.19485 -0.47952 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 -0.003463 -0.299618 -0.058712 0.006821 -0.467529 -0.014193 0.010139 0.002970 -0.000702 -0.006937 0.009683 0.010913 0.008689 0.059420 0.009484 -0.008600 -0.009658 0.004993 0.001353 0.005319 0.001250 -0.010445 0.000489 0.000512 0.000274 0.018344 -0.262097 -0.068764 0.000894 -0.436090 0.003138 -0.013692 0.000698 0.005203 0.011711 -0.003416 -0.006028 -0.003226 -0.034908 0.006859 -0.011204 -0.008546 0.004632 0.000032 0.004557 0.001759 -0.010936 0.000259 0.000397 0.000087 -0.014881 0.561715 0.127476 -0.007715 0.903619 0.011054 0.003553 -0.003669 -0.004501 -0.004774 -0.006267 -0.004885 -0.005463 -0.024513 -0.016342 0.019804 0.018203 -0.009625 -0.001385 -0.009876 -0.003009 0.021381 -0.000748 -0.000909 -0.000361 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 -0.007752 0.008556 -0.005199 0.002787 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0.75747 0.76474 0.76695 0.77134 0.77311 0.77953 0.78146 0.78267 0.78759 0.79261 0.79948 0.80628 0.80960 0.81823 0.82089 0.83219 0.83553 0.84059 0.84957 0.85250 0.85443 0.86178 0.87273 0.87892 0.88081 0.88604 0.89673 0.90395 0.91173 0.91405 0.92519 0.93322 0.93596 0.94412 0.94884 0.95705 0.97031 0.97398 0.98056 0.98611 0.99729 1.00197 1.00834 1.01832 1.02453 1.02767 1.02995 1.04271 1.04838 1.05551 1.07249 1.08054 1.09657 1.10008 1.11177 1.11769 1.12676 1.13368 1.13866 1.16519 1.18215 1.18882 1.19214 1.21124 1.21683 1.22365 1.24321 1.24822 1.25095 1.25436 1.26287 1.27341 1.28631 1.29182 1.29845 1.30799 1.31858 1.32747 1.33133 1.34347 1.34437 1.35099 1.35865 1.36576 1.37073 1.37536 1.38724 1.39456 1.40667 1.41029 1.42511 1.43834 1.44483 1.46104 1.46183 1.48065 1.48477 1.48673 1.48991 1.49959 1.51922 1.52568 1.53139 1.53911 1.55742 1.57096 1.58133 1.58847 1.60025 1.61496 1.62316 1.62792 1.63874 1.64647 1.66004 1.66918 1.67416 1.67693 1.67950 1.68621 1.68680 1.69140 1.69629 1.69940 1.71289 1.71783 1.72026 1.73242 1.73681 1.74596 1.75409 1.76399 1.77177 1.79113 1.79383 1.80208 1.80894 1.81471 1.81931 1.83028 1.83441 1.84112 1.85357 1.85811 1.87009 1.87258 1.88128 1.88610 1.89372 1.90423 1.92565 1.95234 1.95763 1.96299 1.96938 1.97537 1.99679 2.00360 2.02328 2.04156 2.04735 2.05535 2.07039 2.07860 2.09871 2.10552 2.13066 2.14030 2.15351 2.17575 2.18939 2.19912 2.23134 2.25040 2.25850 2.26988 2.27223 2.27622 2.28412 2.32074 2.35135 2.35973 2.37220 2.41708 2.42236 2.44249 2.45286 2.47924 2.48093 2.50191 2.51446 2.54309 2.56649 2.58201 2.59616 2.62046 2.64086 2.65204 2.66497 2.72462 2.75370 2.76805 2.77545 2.78591 2.79729 2.79907 2.81382 2.83005 2.83746 2.86273 2.87092 2.88481 2.88920 2.90676 2.91611 2.91805 2.92638 2.94151 2.95724 2.97464 2.97857 2.98439 2.98979 2.99396 3.03036 3.03725 3.04264 3.05227 3.08112 3.08560 3.09491 3.09885 3.11325 3.11811 3.12333 3.13757 3.14136 3.15143 3.16117 3.16858 3.17901 3.18441 3.18622 3.19571 3.20639 3.21102 3.22659 3.23583 3.24166 3.25633 3.26711 3.27327 3.28323 3.29808 3.30473 3.31593 3.31755 3.34890 3.35238 3.35756 3.37356 3.39185 3.40758 3.40799 3.41609 3.41884 3.42276 3.43648 3.44843 3.44865 3.46815 3.47664 3.48060 3.48818 3.50114 3.50271 3.50972 3.51725 3.53120 3.53380 3.55114 3.55582 3.56899 3.57389 3.58037 3.59465 3.59997 3.60695 3.61260 3.62754 3.63587 3.63980 3.65538 3.66443 3.67860 3.68439 3.69882 3.71863 3.72847 3.74450 3.75053 3.76377 3.76851 3.79182 3.79597 3.81009 3.81966 3.82915 3.83727 3.85476 3.86904 3.87823 3.90220 3.91579 3.92404 3.94062 3.95819 3.96271 3.97016 3.97505 3.99407 4.01289 4.01807 4.03985 4.04839 4.05187 4.06225 4.08592 4.08765 4.09717 4.09994 4.10947 4.12701 4.14189 4.16222 4.16943 4.18982 4.19638 4.20993 4.21936 4.22497 4.24044 4.25457 4.25559 4.27584 4.27981 4.29558 4.29860 4.29990 4.31485 4.31922 4.32370 4.32856 4.33227 4.34409 4.34790 4.35181 4.36358 4.36634 4.37919 4.39979 4.40972 4.42068 4.43728 4.44380 4.45609 4.48218 4.48620 4.51013 4.51446 4.53198 4.54393 4.57453 4.58881 4.59613 4.62284 4.63736 4.66169 4.68112 4.70625 4.73542 4.73794 4.77100 4.78309 4.78506 4.80885 4.82016 4.82396 4.83835 4.84398 4.85271 4.87163 4.88268 4.89522 4.91259 4.91437 4.92718 4.95269 4.97386 4.97778 5.01619 5.02435 5.06178 5.06713 5.10385 5.10956 5.13100 5.14131 5.16617 5.18808 5.20653 5.23418 5.25824 5.27688 5.29666 5.30579 5.33417 5.35220 5.36629 5.37175 5.39022 5.39751 5.41176 5.43579 5.43759 5.45172 5.47794 5.49182 5.50717 5.52274 5.53130 5.53561 5.57916 5.60457 5.61449 5.64599 5.65617 5.70283 5.71755 5.74718 5.75364 5.77063 5.79246 5.81659 5.83031 5.83477 5.89080 5.89606 5.92067 5.97277 6.05229 6.15017 6.20012 6.26601 6.30574 6.45010 6.55170 6.66778 6.71590 6.85643 6.90919 6.97889 7.01767 7.32672 7.33430 7.86920 23.02153 23.15788 23.24721 23.29098 23.34401 23.41207 23.54705 23.67955 23.95366 24.12548 33.28160 44.42355 -11.3445 -4.6261 5.6724 13.5009 -132.4819 -127.6893 -108.6938 -29.0034 16.5167 14.9399 -9.5269 -4.7343 14.2612 -29.0034 16.5167 14.9399 -553.7303 26.0466 108.5048 -231.1466 -47.4636 72.9372 -191.9022 12.3331 73.8811 44.5026 -4236.8970 -3061.5400 -512.0970 140.6599 453.1526 203.6357 301.9261 403.8955 278.9239 -1399.5409 -870.8036 -659.0523 223.5130 237.8648 96.8815 GINC-G2NODER6 ROOT 19-Jan-2026 0 Title Card Required -1 2 Version=ES64L-G09RevD.01 HF=-3092.8278702 S2=0.756092 S2-1=0. S2A=0.750028 RMSD=5.033e-07 Dipole=-1.3481466,-1.9947626,1.4875727 Quadrupole=-7.0830196,-3.5198435,10.6028631,-21.5633538,12.2797884,11.1074799 PG=C01 [X(C10H12Br1N1O1)] 0 -0.230405 -0.582845 0.079721 0 -0.82836 -1.672362 0.138445 0 1.148585 -0.486838 -0.03754 0 1.536578 0.420975 -0.300139 0 -0.955882 0.685332 0.16408 0 -0.283043 1.990263 0.449829 0 -2.443504 0.652767 0.036264 0 0.447628 1.904496 1.26537 0 0.287052 2.370469 -0.412397 0 -1.01756 2.754882 0.727391 0 -2.800114 -0.344671 -0.228564 0 -2.928997 0.954593 0.978759 0 -2.783299 1.372397 -0.724103 0 2.91633 2.429631 -1.490153 0 2.082079 -1.537444 -0.051911 0 3.408986 -1.216018 -0.403142 0 1.772934 -2.867566 0.293303 0 4.395178 -2.197966 -0.407077 0 3.649332 -0.192969 -0.681364 0 2.777074 -3.837396 0.284178 0 0.756936 -3.126016 0.552522 0 4.090999 -3.51878 -0.063002 0 5.410085 -1.923541 -0.685385 0 2.518605 -4.859397 0.553539 0 4.863135 -4.284206 -0.068569