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:6,7,22,18,20,16,17,15,1,5,14,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:25nC3O1NHCCCHHHHHHBrC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;s5;s3;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;/rC:-.008,-.3895,-.1385;-.7225,-1.3432,.1447;1.3532,-.4355,-.2377;1.8076,.4118,-.5543;-.6466,1.011,-.2996;-.2068,1.9518,.8172;-2.1565,.9141,-.4253;.8776,2.0826,.8573;-.6753,2.9333,.7043;-.5325,1.521,1.7736;-2.4521,.259,-1.2471;-2.5577,.4923,.5025;-2.5894,1.906,-.5775;.0369,1.8485,-2.1024;2.2171,-1.5435,-.0891;3.5731,-1.3328,-.3897;1.793,-2.8074,.3503;4.4941,-2.3677,-.2527;3.9019,-.3535,-.7321;2.7295,-3.8344,.481;.7505,-2.9757,.5786;4.0777,-3.6277,.1847;5.5389,-2.1865,-.4902;2.3919,-4.8099,.8208;4.795,-4.4364,.2912; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3505057.1.iqtc09.q/Gau-44881.inp" -scrdir="/scratch/3505057.1.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= 1.18D-06 NBF= 708 NBsUse= 706 1.00D-06 EigRej= 6.61D-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 -0.0250098839 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:6,7,22,18,20,16,17,15,1,5,14,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:25nC3O1NHCCCHHHHHHBrC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;s5;s3;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;/rC:-.008,-.3895,-.1385;-.7225,-1.3432,.1447;1.3532,-.4355,-.2377;1.8076,.4118,-.5543;-.6466,1.011,-.2996;-.2068,1.9518,.8172;-2.1565,.9141,-.4253;.8776,2.0826,.8573;-.6753,2.9333,.7043;-.5325,1.521,1.7736;-2.4521,.259,-1.2471;-2.5577,.4923,.5025;-2.5894,1.906,-.5774;.0369,1.8485,-2.1024;2.2171,-1.5435,-.0891;3.5731,-1.3328,-.3897;1.793,-2.8074,.3504;4.4941,-2.3677,-.2527;3.9019,-.3535,-.7321;2.7295,-3.8344,.481;.7505,-2.9757,.5786;4.0777,-3.6277,.1847;5.5389,-2.1866,-.4902;2.3919,-4.8099,.8208;4.795,-4.4364,.2912; 0.000000 1.224820 0.000000 1.365566 2.297506 0.000000 2.027655 3.157512 1.012230 0.000000 1.547586 2.396880 2.468838 2.539093 0.000000 2.536623 3.402202 3.040647 2.882747 1.525052 0.000000 2.529349 2.734282 3.764893 3.997902 1.518243 2.534197 0.000000 2.808388 3.847580 2.786747 2.376736 2.193185 1.093010 3.495231 0.000000 3.492309 4.313135 4.043597 3.755871 2.168832 1.093393 2.747215 1.777275 0.000000 2.753361 3.300408 3.380655 3.482110 2.138075 1.098403 2.800230 1.772944 1.777221 0.000000 2.761008 2.737787 3.997649 4.318390 2.173276 3.488330 1.091739 4.340654 3.757238 3.795085 0.000000 2.772943 2.620078 4.086985 4.492087 2.136473 2.784917 1.095263 3.802113 3.089047 2.602961 1.768281 0.000000 3.482183 3.816271 4.598032 4.644009 2.157026 2.761131 1.092946 3.756318 2.522254 3.147519 1.783286 1.779289 0.000000 2.977871 3.976553 3.228994 2.756167 2.102089 2.931541 2.914942 3.085704 3.092138 3.931286 3.074595 3.918732 3.037436 0.000000 2.507036 2.955664 1.412851 2.051178 3.843221 4.348983 5.028032 3.979728 5.388582 4.518895 5.137246 5.224247 5.936328 4.506979 0.000000 3.711802 4.328760 2.399262 2.487523 4.827781 5.151017 6.154553 4.526097 6.119259 5.447902 6.290645 6.458618 6.964326 5.055621 1.404869 0.000000 3.054319 2.917907 2.482960 3.343882 4.577544 5.183334 5.481756 5.000645 6.258818 5.115459 5.474995 5.462574 6.502503 5.547749 1.403641 2.427084 0.000000 4.918885 5.331115 3.687695 3.877337 6.151780 6.473097 7.418262 5.840864 7.465830 6.670353 7.492540 7.647064 8.279255 6.408190 2.427125 1.392104 2.802295 0.000000 3.954847 4.809689 2.597499 2.236784 4.768368 4.959408 6.197164 4.196034 5.815193 5.427285 6.404146 6.630630 6.875000 4.654527 2.160612 1.088303 3.411816 2.153508 0.000000 4.443544 4.270332 3.736757 4.466740 5.956918 6.497305 6.873309 6.211404 7.579168 6.402421 6.825760 6.831917 7.897045 6.798514 2.415709 2.779886 1.396001 2.409036 3.868187 0.000000 2.788887 2.241240 2.735336 3.725015 4.314672 5.025281 4.958691 5.067516 6.079830 4.826368 4.904370 4.793415 6.026801 5.565059 2.155836 3.406429 1.080406 3.882694 4.304057 2.159475 0.000000 5.223362 5.316277 4.218019 4.692218 6.638584 7.063133 7.737263 6.580283 8.118335 7.091324 7.732698 7.816890 8.697880 7.179706 2.807257 2.418897 2.433128 1.397273 3.404700 1.395772 3.413287 0.000000 5.841344 6.349772 4.544254 4.547313 6.965690 7.200571 8.296834 6.462873 8.139761 7.465373 8.391031 8.585814 9.100868 7.010940 3.407183 2.145517 3.888883 1.086632 2.469527 3.398720 4.969271 2.160427 0.000000 5.120558 4.709048 4.619006 5.431278 6.661126 7.243916 7.416528 7.056982 8.329370 7.038447 7.309882 7.260391 8.477758 7.643726 3.395286 3.866682 2.142488 3.396555 4.954979 1.086819 2.473316 2.155090 4.301712 0.000000 6.295340 6.327155 5.304091 5.757124 7.722315 8.130439 8.801412 7.626499 9.187337 8.128325 8.771193 8.854329 9.772951 8.238306 3.893482 3.404256 3.416026 2.160088 4.302922 2.159829 4.309813 1.086229 2.495133 2.489026 0.000000 1.2120783 0.2934149 0.2580174 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= 791 791 791 791 791 MxSgAt= 25 MxSgA2= 25. 1 open 1 1 1 -3092.29633632115 -3092.45586989724 -0.159533576089 -3092.68758189511 -0.231711997873 -3092.75189697152 -0.064315076406 -3092.76136087784 -0.009463906319 -3092.76211945443 -0.000758576593 -3092.76226326704 -0.000143812612 -3092.76230295415 -0.000039687108 -3092.76231362659 -0.000010672437 -3092.76231589461 -0.000002268023 -3092.76231616743 -0.000000272818 -3092.76231623699 -0.000000069563 -3092.76231625286 -0.000000015870 -3092.76231625665 -0.000000003786 -3092.76231626 14 0.7534 3.086263682433e+03 -9.505344834861e+03 2.262342604709e+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. 0.7534 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 -0.00114 0.01742 -0.01025 0.00023 0.17654 -0.00347 -0.00821 0.00065 0.00321 0.00551 0.00073 0.00359 0.00055 0.78564 0.00169 0.00067 0.00012 -0.00291 -0.00044 -0.00209 -0.00028 0.00407 0.00010 -0.00003 -0.00098 -1.27772 -10.56208 -3.31024 1.03379 198.46406 -3.89853 -9.22659 2.89712 14.36367 24.61818 3.27388 16.03563 2.46208 882.85905 1.89971 0.75490 0.13516 -3.26632 -1.96221 -2.34724 -1.25278 4.57026 0.43833 -0.11676 -4.40048 -0.45592 -3.76881 -1.18118 0.36888 70.81691 -1.39109 -3.29228 1.03376 5.12532 8.78438 1.16820 5.72191 0.87853 315.02605 0.67786 0.26937 0.04823 -1.16550 -0.70016 -0.83755 -0.44702 1.63078 0.15641 -0.04166 -1.57020 -0.42620 -3.52313 -1.10418 0.34483 66.20048 -1.30041 -3.07766 0.96637 4.79121 8.21174 1.09205 5.34891 0.82126 294.49008 0.63368 0.25181 0.04508 -1.08953 -0.65452 -0.78296 -0.41788 1.52448 0.14621 -0.03895 -1.46784 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 -0.116294 -0.246123 0.017262 0.007333 -0.146923 -0.005627 0.012996 -0.001651 -0.004264 -0.005312 0.006028 0.008485 0.006063 -0.675867 -0.020201 -0.014306 -0.009832 0.003766 -0.000288 0.000761 0.001089 -0.033358 0.000723 -0.000294 -0.000846 -0.074025 -0.104910 0.011535 -0.003463 -0.086552 -0.000627 -0.006022 0.000703 0.003847 -0.000962 -0.003368 -0.004212 -0.002905 -0.208234 -0.018539 -0.014141 -0.007937 0.005064 0.001015 -0.000324 0.001239 -0.027953 0.000261 0.001191 0.000652 0.190318 0.351033 -0.028797 -0.003870 0.233475 0.006254 -0.006974 0.000947 0.000417 0.006274 -0.002660 -0.004273 -0.003158 0.884101 0.038740 0.028447 0.017770 -0.008829 -0.000726 -0.000438 -0.002328 0.061311 -0.000984 -0.000897 0.000194 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 0.001114 0.011178 -0.004805 -0.003000 0.089954 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3.28029 3.28904 3.29927 3.31009 3.31381 3.32506 3.33134 3.34682 3.34881 3.36936 3.37856 3.39385 3.40547 3.41312 3.42194 3.42534 3.43483 3.44497 3.45770 3.46151 3.47215 3.47767 3.48682 3.49783 3.50060 3.51892 3.52174 3.52515 3.53828 3.54669 3.55004 3.56972 3.57276 3.57733 3.58510 3.59793 3.61832 3.62392 3.63824 3.64006 3.64931 3.66008 3.66331 3.67317 3.68414 3.69244 3.69650 3.70514 3.70958 3.74042 3.74542 3.76634 3.77573 3.78270 3.81100 3.81709 3.82241 3.84094 3.85923 3.86398 3.87136 3.88846 3.88990 3.89591 3.91594 3.93527 3.94176 3.96203 3.97559 3.97676 3.98748 3.99353 4.01540 4.01929 4.03478 4.05634 4.06108 4.08086 4.08819 4.09180 4.10820 4.12316 4.14554 4.16220 4.16433 4.17246 4.17987 4.19666 4.19992 4.21150 4.22086 4.22804 4.25211 4.26185 4.27814 4.28505 4.28855 4.29991 4.30922 4.31955 4.32079 4.32357 4.33855 4.34181 4.34616 4.35431 4.36262 4.37081 4.37556 4.39731 4.41040 4.41577 4.43147 4.43344 4.44978 4.47699 4.50429 4.51471 4.52294 4.52624 4.54218 4.54421 4.56391 4.60361 4.62866 4.64276 4.67270 4.70426 4.70768 4.72086 4.72848 4.75008 4.75064 4.77825 4.79084 4.80057 4.81585 4.83108 4.83491 4.84570 4.85702 4.86071 4.86666 4.87600 4.89798 4.91245 4.92934 4.94164 4.96439 4.96902 4.97377 4.99460 5.00750 5.04105 5.04834 5.06333 5.08385 5.13001 5.15999 5.18762 5.20067 5.21430 5.22330 5.23961 5.25433 5.29394 5.30370 5.31208 5.32866 5.35767 5.37293 5.38110 5.39632 5.41500 5.42969 5.44489 5.44936 5.47964 5.49176 5.50266 5.51571 5.52977 5.56779 5.58867 5.61212 5.63274 5.65609 5.66590 5.68648 5.69639 5.71868 5.74989 5.77321 5.78764 5.79266 5.80282 5.83769 5.87071 5.88858 5.89896 5.93177 5.99373 6.10875 6.14966 6.27174 6.30895 6.31638 6.46740 6.61716 6.70502 6.71238 6.89100 6.93911 7.02104 7.03588 7.35443 7.40937 8.21371 23.02218 23.16098 23.25792 23.29351 23.35675 23.41723 23.73721 23.83514 23.96243 24.13704 33.32268 44.48313 -0.8861 -0.3328 6.0300 6.1039 -105.9479 -119.5791 -118.9920 6.0704 0.1952 14.5527 8.8918 -4.7394 -4.1524 6.0704 0.1952 14.5527 -305.9103 99.0363 186.5304 -120.7944 70.1427 34.0393 -114.6829 2.3509 84.9730 2.4836 -2959.7095 -2750.1271 -1026.3314 1036.0348 -42.3741 984.0765 329.8241 21.5186 417.7001 -1010.6222 -678.3438 -717.3440 103.5560 27.6519 339.0472 GINC-G2NODER6 ROOT 19-Jan-2026 0 Title Card Required -1 2 Version=ES64L-G09RevD.01 HF=-3092.7623163 S2=0.753352 S2-1=0. S2A=0.75001 RMSD=2.545e-07 Dipole=1.3775052,-0.5399452,1.2767796 Quadrupole=6.6108256,-3.5236525,-3.0871731,4.5132117,0.1451212,10.8195662 PG=C01 [X(C10H12Br1N1O1)] 0 -0.008022 -0.389481 -0.138484 0 -0.722523 -1.34315 0.14469 0 1.353155 -0.435492 -0.237736 0 1.807594 0.411806 -0.55425 0 -0.646615 1.010971 -0.299589 0 -0.206803 1.951812 0.817178 0 -2.156537 0.914062 -0.425306 0 0.877614 2.082574 0.857326 0 -0.675321 2.933268 0.704294 0 -0.532457 1.520958 1.773632 0 -2.452106 0.258985 -1.247137 0 -2.557683 0.492325 0.502498 0 -2.5894 1.906036 -0.577448 0 0.036863 1.848546 -2.102393 0 2.217064 -1.543509 -0.089052 0 3.573112 -1.332797 -0.389705 0 1.793023 -2.80736 0.350353 0 4.494112 -2.367656 -0.25267 0 3.90185 -0.353472 -0.732132 0 2.729486 -3.834391 0.480977 0 0.750494 -2.975672 0.578565 0 4.077692 -3.627694 0.184674 0 5.538879 -2.186552 -0.490225 0 2.391857 -4.809939 0.820812 0 4.795022 -4.436389 0.291183