Gaussian 09 25-Nov-2025 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen SP #p b3lyp/gen pseudo=cards scf=(conver=6) scrf=(smd,solvent=toluene) 5D 7F nosymm empiricaldispersion=gd3 int(acc2e=11,grid=ultrafine) 428.60214999999994 0 1 AuxInfo=1/0/N:2,13,3,11,7,10,6,14,4,9,5,8,23,22;25,24,26,27;28;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(2,3,4);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14-1;1.3,2-1,3.1,4-1;;/rA:28nCuC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNN2OCO3OCs3/rB:;s2;s3;s4;s2;s4;s5;s8;s7s9;s9;s11;s11;s13;s7;s2;s3;s6;s10;s13;s14;s1s8s14;s5s6;s1;s24;s1s25;s25;s25s26s27;/rC:.0561,.7307,.73;-3.0278,-2.7921,.5823;-3.9891,-2.2208,-.2337;-3.7979,-.9099,-.7193;-2.6054,-.239,-.3326;-1.8832,-2.0416,.9114;-4.7369,-.2369,-1.5706;-2.3464,1.0953,-.81;-3.2955,1.7328,-1.6514;-4.4958,1.0294,-2.0131;-3.011,3.0383,-2.1022;-3.7169,3.5536,-2.7477;-1.8238,3.6385,-1.7123;-.9372,2.939,-.8861;-5.6466,-.759,-1.8561;-3.1434,-3.8001,.9686;-4.8877,-2.7685,-.5069;-1.1054,-2.4559,1.5487;-5.2116,1.5332,-2.6577;-1.5653,4.6405,-2.0399;.0026,3.3803,-.5724;-1.1726,1.6959,-.435;-1.6772,-.8059,.4755;1.8444,-.2088,.8791;1.9144,.102,2.1463;.8795,.8175,2.5927;2.86,-.2337,2.9054;1.7851,.9932,5.3964;/R:/0/N:2,13,3,11,7,10,6,14,4,9,5,8,25,28,1,23,22,27,24,26/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.2,20.3 g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3480110.1.iqtc08.q/Gau-9965.inp" -scrdir="/scratch/3480110.1.iqtc08.q/" mem=3GB nprocshared=14 #p b3lyp/gen pseudo=cards scf=(conver=6) scrf=(smd,solvent=toluene) 5D 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,8=11,11=2,16=1,17=8,25=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 26 27 28 63 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 16 12 16 16 133 62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 15.9949146 12.0000000 15.9949146 15.9949146 132.9054290 3 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 0 0 0 0 0 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 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. (5D, 7F) 12 15 16 17 18 19 20 21 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 2 3 4 5 6 7 8 9 10 11 13 14 25 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 22 23 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 24 26 27 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 1 S 8 1.00 3.7751879923e+05 5.6589984311e+04 1.2878711706e+04 3.6453752143e+03 1.1870072945e+03 4.2646421902e+02 1.6570660164e+02 6.5598942707e+01 2.2811766128e-04 1.7688035931e-03 9.1993460227e-03 3.7411016434e-02 1.2189873737e-01 2.8983900714e-01 4.1531872174e-01 2.1905799287e-01 S 4 1.00 4.1441265811e+02 1.2832056039e+02 2.0622089750e+01 8.7821226045e+00 -2.4682525053e-02 -1.1716827406e-01 5.5301315941e-01 5.2242718609e-01 S 2 1.00 1.3741372006e+01 2.2431246833e+00 -2.2736061821e-01 7.1761210873e-01 S 1 1.00 8.9370549079e-01 1.0000000000e+00 S 1 1.00 1.0836699534e-01 1.0000000000e+00 S 1 1.00 3.8806178058e-02 1.0000000000e+00 P 6 1.00 2.0347596692e+03 4.8190468106e+02 1.5467482963e+02 5.7740576969e+01 2.3099052811e+01 9.3882478591e+00 2.3524822298e-03 1.9134070751e-02 9.0171105278e-02 2.6063284735e-01 4.2093485770e-01 2.4344615121e-01 P 3 1.00 3.7596171210e+01 5.1240690810e+00 2.0119996085e+00 -2.8991094530e-02 5.4919083831e-01 9.3793330488e-01 P 1 1.00 7.3860686002e-01 1.0000000000e+00 P 1 1.00 2.7110000000e-01 1.0000000000e+00 P 1 1.00 9.9540000000e-02 1.0000000000e+00 P 1 1.00 3.4015997020e-02 1.0000000000e+00 D 4 1.00 7.4129460637e+01 2.1359842587e+01 7.4995240537e+00 2.7601394169e+00 1.4363216676e-02 8.6628177096e-02 2.5631430541e-01 4.0374062368e-01 D 1 1.00 9.5362061236e-01 3.9427042447e-01 D 1 1.00 2.8420862520e-01 2.3091146816e-01 D 1 1.00 8.5000000000e-02 1.0000000000e+00 F 1 1.00 4.9360000000e+00 1.0000000000e+00 F 1 1.00 1.2090000000e+00 1.0000000000e+00 G 1 1.00 3.2450000000e+00 1.0000000000e+00 28 S 3 1.00 5.8778113443e+00 4.3631538286e+00 1.8048475155e+00 1.2859994983e-01 -3.4632569725e-01 6.9930637051e-01 S 1 1.00 3.7485237136e-01 1.0000000000e+00 S 1 1.00 1.6384858778e-01 1.0000000000e+00 S 1 1.00 2.7230462048e-02 1.0000000000e+00 S 1 1.00 1.1991533212e-02 1.0000000000e+00 P 4 1.00 4.2751856154e+00 1.9656663360e+00 4.7689195212e-01 2.1529749588e-01 4.5723074174e-02 -2.5019961976e-01 5.5660850066e-01 5.8218553406e-01 P 1 1.00 9.1450850296e-02 1.0000000000e+00 P 1 1.00 1.7592078473e-02 1.0000000000e+00 D 1 1.00 2.7941471548e-01 1.5040680034e-01 D 1 1.00 6.2419809739e-02 3.6150912942e-01 D 1 1.00 1.5987870156e-02 1.0000000000e+00 F 1 1.00 5.8777000000e-01 1.0000000000e+00 1 29 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 7 No pseudopotential on this center. 23 7 No pseudopotential on this center. 24 8 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 8 No pseudopotential on this center. 28 55 9 F and up 2 3.1232690 -28.88430900 0.00000000 S - F 2 2 2 4.0797500 2.4174060 3.1232690 84.54773000 16.65417300 28.88430900 0.00000000 0.00000000 0.00000000 P - F 2 2 2 5.5140800 2.1603160 3.1232690 157.04905900 26.42330700 28.88430900 0.00000000 0.00000000 0.00000000 D - F 2 2 2 1.8074100 0.8581820 3.1232690 13.17275300 3.34283300 28.88430900 0.00000000 0.00000000 0.00000000 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 28 28 28 1.00e+00 60 F Grimme-D3 -0.0285896097 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 0 0 0 428.60214999999994 AuxInfo=1/0/N:2,13,3,11,7,10,6,14,4,9,5,8,23,22;25,24,26,27;28;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(2,3,4);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14-1;1.3,2-1,3.1,4-1;;/rA:28nCuC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNN2OCO3OCs3/rB:;s2;s3;s4;s2;s4;s5;s8;s7s9;s9;s11;s11;s13;s7;s2;s3;s6;s10;s13;s14;s1s8s14;s5s6;s1;s24;s1s25;s25;s25s26s27;/rC:.056,.7307,.73;-3.0278,-2.7921,.5823;-3.9892,-2.2208,-.2337;-3.7979,-.9099,-.7193;-2.6054,-.239,-.3326;-1.8832,-2.0416,.9114;-4.7369,-.2369,-1.5706;-2.3464,1.0953,-.81;-3.2955,1.7328,-1.6514;-4.4958,1.0294,-2.0131;-3.011,3.0383,-2.1022;-3.7169,3.5536,-2.7477;-1.8238,3.6385,-1.7123;-.9372,2.939,-.8861;-5.6466,-.759,-1.8561;-3.1434,-3.8001,.9686;-4.8877,-2.7685,-.5069;-1.1054,-2.4559,1.5487;-5.2116,1.5332,-2.6577;-1.5653,4.6405,-2.0399;.0026,3.3803,-.5724;-1.1726,1.6959,-.435;-1.6772,-.8059,.4755;1.8444,-.2088,.8791;1.9144,.102,2.1463;.8795,.8176,2.5927;2.86,-.2337,2.9054;1.7851,.9932,5.3964;/R:/0/N:2,13,3,11,7,10,6,14,4,9,5,8,25,28,1,23,22,27,24,26/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.2,20.3 0.000000 4.684206 0.000000 5.099343 1.384409 0.000000 4.432259 2.414617 1.410995 0.000000 3.025370 2.744830 2.419086 1.421844 0.000000 3.388065 1.407694 2.403806 2.757922 2.306203 0.000000 5.403865 3.753046 2.506413 1.435007 2.464935 4.190557 0.000000 2.876824 4.185082 3.745286 2.477068 1.440580 3.607999 2.840463 0.000000 4.231813 5.053344 4.256978 2.846907 2.470485 4.775823 2.442171 1.419596 0.000000 5.322921 4.847247 3.739903 2.433473 2.829571 4.980922 1.362955 2.464149 1.437486 0.000000 4.770092 6.418829 5.666245 4.256738 3.746563 6.013267 3.740163 2.426323 1.410162 2.499653 0.000000 5.856557 7.199485 6.303800 4.903413 4.631618 6.932382 4.098072 3.417115 2.166763 2.741848 1.086525 0.000000 4.237249 6.933096 6.419194 5.056743 4.189184 6.257049 4.850299 2.748659 2.408570 3.746647 1.386254 2.159474 0.000000 2.911201 6.274718 6.030150 4.798409 3.631602 5.378828 4.999259 2.321754 2.757141 4.192844 2.406106 3.401504 1.399264 0.000000 6.436403 4.115584 2.741583 2.175476 3.440951 4.844305 1.086982 3.927376 3.431997 2.132447 4.628865 4.807994 5.828565 6.065785 0.000000 5.551675 1.085602 2.157531 3.410394 3.829363 2.164180 4.656472 5.269088 6.123748 5.834696 7.497416 8.259333 8.016293 7.329519 4.846979 0.000000 6.181822 2.155530 1.087232 2.165045 3.411417 3.401018 2.750119 4.634589 4.909896 4.104482 6.307667 6.808917 7.203504 6.951652 2.536663 2.506723 0.000000 3.489052 2.177704 3.398262 3.844977 3.271738 1.087573 5.276543 4.440095 5.708110 6.027359 6.866392 7.835420 6.949252 5.921260 5.924091 2.509343 4.316127 0.000000 6.314155 5.828829 4.632757 3.424069 3.916450 6.049421 2.130833 3.437337 2.173448 1.087007 2.723319 2.514765 4.099154 4.835772 2.466944 6.772818 4.820344 7.104046 0.000000 5.058473 8.016174 7.497642 6.126588 5.273146 7.311746 5.836866 3.832925 3.405761 4.650649 2.158922 2.512368 1.085439 2.149641 6.770907 9.098627 8.263313 7.965478 4.830362 0.000000 2.952954 6.972498 6.886291 5.733330 4.467506 5.929173 6.045165 3.285628 3.841328 5.276166 3.396913 4.312419 2.168335 1.084651 7.120040 7.989386 7.856694 6.307815 5.911663 2.489945 0.000000 1.948980 4.961756 4.828437 3.709865 2.409821 4.035661 4.210694 1.370786 2.446968 3.738770 2.821616 3.908135 2.414385 1.343170 5.297420 6.004995 5.808467 4.601865 4.613047 3.376486 2.058455 0.000000 2.330202 2.404306 2.801787 2.436360 1.355003 1.326443 3.724537 2.390533 3.686113 4.184030 4.816800 5.792648 4.955838 4.052812 4.603777 3.370198 3.889017 2.049726 5.270670 6.000232 4.630770 2.709699 0.000000 2.025574 5.522684 6.270325 5.906128 4.611975 4.153958 7.022530 4.702780 6.049104 7.077886 6.557971 7.631389 5.913766 4.556506 7.993717 6.146874 7.334501 3.768202 8.082725 6.607737 4.287295 3.802222 3.594603 0.000000 2.419629 5.936912 6.775799 6.470411 5.166258 4.532302 7.626961 5.280191 6.650200 7.697523 7.136659 8.220553 6.431955 5.037451 8.598219 6.495736 7.845245 4.002396 8.712430 7.087382 4.668417 4.328200 4.063912 1.306577 0.000000 2.038411 5.686646 6.397136 5.985935 4.670999 4.316716 7.070293 4.696944 6.023315 7.081817 6.489219 7.558645 5.813628 4.461253 8.054000 6.335924 7.465094 3.968052 8.073385 6.484806 4.165869 3.761571 3.695211 2.218260 1.335080 0.000000 3.677547 6.827019 7.791873 7.610761 6.352615 5.453687 8.817482 6.532715 7.907052 8.938412 8.381589 9.463487 7.632485 6.233790 9.762695 7.246484 8.837200 4.743780 9.960934 8.233887 5.772433 5.580622 5.178610 2.266634 1.258184 2.263963 0.000000 4.983338 7.788955 8.681558 8.496695 7.322333 6.540810 9.622331 7.456430 8.719562 9.713500 9.133149 10.156506 8.399697 7.118051 10.530857 8.177500 9.670856 5.920876 10.682373 8.934544 6.670975 6.576241 6.280084 4.674840 3.372592 2.951579 2.977655 0.000000 0.4123142 0.0946714 0.0859897 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1032 1032 1032 1032 1032 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -2489.52528620302 -2478.76510166829 10.760184534725 -2484.66697473173 -5.901873063442 -2473.65881299253 11.008161739205 -2495.40678993915 -21.747976946618 -2495.86380898979 -0.457019050638 -2496.60554264054 -0.741733650757 -2496.63385580558 -0.028313165036 -2496.66570098336 -0.031845177787 -2496.66885808774 -0.003157104374 -2496.66904752704 -0.000189439302 -2496.66919099355 -0.000143466506 -2496.66920112098 -0.000010127434 -2496.66920867393 -0.000007552952 -2496.66920933420 -0.000000660270 -2496.66920933 15 2.475133040842e+03 -9.673242205438e+03 2.825932327781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3359758 IEndB= 3359758 NGot= 402653184 MDV= 400417823 LenX= 400417823 LenY= 399310067 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. PT23715.200S Tue Nov 25 17:18:57 2025 -19.03679 -19.02907 -19.02208 -14.34715 -14.32552 -10.23912 -10.22294 -10.22105 -10.21614 -10.21482 -10.20290 -10.20159 -10.19855 -10.19561 -10.19193 -10.19122 -10.18921 -10.18850 -4.22507 -2.72162 -2.71978 -2.71392 -1.02309 -1.00435 -0.96853 -0.94269 -0.89557 -0.87511 -0.85731 -0.81545 -0.80893 -0.75557 -0.75293 -0.66600 -0.65302 -0.64233 -0.61083 -0.56243 -0.54461 -0.52316 -0.50075 -0.49948 -0.49679 -0.49425 -0.49057 -0.47498 -0.44758 -0.44565 -0.44030 -0.43122 -0.42632 -0.41558 -0.40969 -0.39915 -0.39226 -0.38335 -0.37877 -0.37455 -0.36437 -0.35189 -0.33153 -0.31136 -0.30801 -0.29463 -0.27179 -0.25592 -0.24611 -0.23868 -0.23279 -0.22915 -0.21333 -0.20286 -0.19753 -0.19373 -0.17164 -0.14728 -0.07023 -0.06695 -0.02452 -0.02157 0.00065 0.00279 0.01040 0.01394 0.01587 0.01643 0.02453 0.02883 0.02981 0.03318 0.03525 0.03849 0.04024 0.04458 0.04665 0.04900 0.06077 0.06597 0.06867 0.07443 0.07847 0.07981 0.08188 0.08282 0.08907 0.09207 0.09348 0.09598 0.09702 0.10329 0.11211 0.11630 0.11783 0.12188 0.12467 0.12733 0.13224 0.13646 0.13786 0.14043 0.14252 0.14868 0.15192 0.15393 0.15897 0.16162 0.16445 0.17015 0.17478 0.18111 0.18413 0.18546 0.18888 0.19275 0.19595 0.20051 0.20263 0.20333 0.20605 0.21148 0.21532 0.22247 0.22393 0.22898 0.23037 0.23197 0.23380 0.23550 0.23955 0.24170 0.24578 0.24858 0.25419 0.25614 0.26039 0.26178 0.27076 0.27279 0.27407 0.27653 0.27897 0.28222 0.28620 0.28993 0.29189 0.29347 0.29440 0.29973 0.30618 0.30690 0.31145 0.31413 0.31555 0.31626 0.31765 0.32386 0.32605 0.33088 0.33373 0.33806 0.34034 0.34322 0.34434 0.34702 0.35119 0.35394 0.35581 0.36082 0.36379 0.36524 0.36576 0.36691 0.37046 0.37191 0.37375 0.37516 0.37969 0.38305 0.38683 0.38824 0.39065 0.40064 0.40286 0.40435 0.40609 0.40790 0.41948 0.42164 0.42756 0.42862 0.43243 0.43726 0.44105 0.44818 0.45080 0.45708 0.45908 0.46195 0.46542 0.46712 0.46911 0.46974 0.47080 0.48131 0.48447 0.49033 0.49633 0.50191 0.50379 0.50701 0.50827 0.51443 0.51608 0.51777 0.52424 0.52838 0.53031 0.53531 0.53948 0.54447 0.54540 0.54824 0.55487 0.55725 0.55809 0.56229 0.56672 0.56998 0.57152 0.57403 0.57786 0.58444 0.58961 0.59074 0.59137 0.59741 0.59943 0.60191 0.60443 0.60824 0.61549 0.61652 0.61921 0.62146 0.62544 0.62689 0.63330 0.64013 0.64147 0.64734 0.64979 0.65256 0.65538 0.65740 0.66048 0.66439 0.66717 0.67083 0.67466 0.67953 0.68111 0.68232 0.68385 0.68722 0.69100 0.69240 0.69434 0.70379 0.70619 0.70797 0.71304 0.71680 0.71958 0.72042 0.72311 0.72888 0.73223 0.73388 0.73836 0.74350 0.74821 0.75070 0.75199 0.75880 0.76191 0.76433 0.76739 0.77163 0.77621 0.78010 0.78400 0.79049 0.79277 0.79776 0.80007 0.81251 0.81951 0.82635 0.83154 0.83404 0.83767 0.84215 0.85294 0.85581 0.85818 0.86664 0.87280 0.87533 0.88157 0.88715 0.89190 0.89491 0.90231 0.90517 0.90834 0.91278 0.91879 0.92656 0.93233 0.93628 0.94059 0.94370 0.94699 0.94842 0.95660 0.95800 0.96790 0.96929 0.97188 0.98334 0.98706 0.99112 0.99393 1.00031 1.01138 1.01434 1.01582 1.01865 1.02202 1.02791 1.03150 1.03782 1.03984 1.04308 1.04552 1.05127 1.05217 1.06627 1.06907 1.07931 1.08365 1.09143 1.09842 1.10872 1.11621 1.11991 1.12375 1.13326 1.14004 1.14148 1.15930 1.16314 1.16967 1.18087 1.18217 1.19157 1.19507 1.19692 1.21146 1.22205 1.22627 1.23647 1.23898 1.24276 1.24892 1.25488 1.26221 1.27190 1.27885 1.28592 1.28734 1.29771 1.31656 1.32285 1.33017 1.33766 1.33908 1.34899 1.35331 1.36118 1.36369 1.37867 1.38010 1.38432 1.38900 1.39915 1.40484 1.41006 1.41085 1.43102 1.43171 1.43794 1.44996 1.45437 1.45854 1.47103 1.48274 1.49515 1.50150 1.50480 1.51222 1.52306 1.52785 1.53147 1.54190 1.55558 1.56087 1.56887 1.57503 1.58509 1.59591 1.60179 1.61345 1.62305 1.62675 1.63514 1.64053 1.65629 1.66556 1.68203 1.69422 1.70013 1.70980 1.71105 1.74316 1.74790 1.75287 1.75922 1.77476 1.77597 1.78546 1.79690 1.79793 1.80253 1.81766 1.82160 1.83024 1.83558 1.83824 1.84449 1.84881 1.85416 1.86050 1.87589 1.88031 1.88591 1.88961 1.90212 1.92024 1.92294 1.93378 1.94813 1.95743 1.96868 1.97085 2.00010 2.00820 2.01892 2.02874 2.03704 2.04571 2.05118 2.07466 2.07848 2.09237 2.11599 2.12301 2.13018 2.15005 2.15634 2.17701 2.17958 2.18974 2.19555 2.21165 2.21849 2.22048 2.23472 2.25475 2.26690 2.29396 2.29826 2.30942 2.31300 2.32286 2.33127 2.33167 2.36134 2.38274 2.39352 2.39928 2.41087 2.41662 2.42264 2.43649 2.44036 2.44397 2.46762 2.48777 2.49529 2.51143 2.52816 2.53213 2.55711 2.56673 2.56892 2.59481 2.59974 2.60767 2.64907 2.66115 2.66481 2.67740 2.69700 2.71752 2.72395 2.73788 2.73974 2.75756 2.76974 2.78025 2.78389 2.78578 2.79005 2.80061 2.80860 2.81168 2.85335 2.88808 2.89514 2.92257 2.92515 2.93036 2.93355 2.94775 2.96396 2.97550 2.97615 2.98063 2.98733 2.99591 3.02287 3.02667 3.02978 3.03181 3.03760 3.05225 3.05484 3.06258 3.06807 3.07933 3.08560 3.09612 3.09683 3.10903 3.11239 3.11796 3.12981 3.13611 3.13939 3.14642 3.15768 3.16739 3.17048 3.17708 3.17978 3.18894 3.20203 3.21602 3.22054 3.22678 3.23626 3.24506 3.24693 3.25592 3.26624 3.27693 3.27945 3.29047 3.29949 3.31293 3.31836 3.32417 3.32818 3.33090 3.33356 3.34008 3.34256 3.35038 3.35644 3.37562 3.37747 3.39043 3.39856 3.40582 3.40842 3.41243 3.41575 3.41859 3.44006 3.45757 3.46609 3.46806 3.47292 3.47984 3.48308 3.48922 3.49438 3.49593 3.50953 3.51299 3.51943 3.52782 3.53350 3.53747 3.54758 3.54986 3.55352 3.55944 3.56090 3.56353 3.57003 3.57342 3.57713 3.59232 3.59464 3.59690 3.60098 3.60576 3.61397 3.62056 3.62806 3.63206 3.63964 3.65728 3.66619 3.67854 3.68932 3.69575 3.70711 3.71603 3.73093 3.73485 3.73778 3.74603 3.75452 3.76511 3.77378 3.78677 3.78836 3.79357 3.80804 3.82387 3.83374 3.86567 3.86721 3.87280 3.87699 3.90390 3.91837 3.92977 3.95061 3.96154 3.96383 3.97302 3.97708 3.98596 3.99493 4.00743 4.01307 4.02351 4.02376 4.03046 4.03253 4.04752 4.06623 4.08068 4.09679 4.09950 4.10604 4.12033 4.13037 4.13433 4.15559 4.16450 4.16992 4.18063 4.18466 4.19288 4.19573 4.20023 4.20458 4.21687 4.24143 4.25676 4.26484 4.27669 4.28525 4.31488 4.32046 4.33184 4.34791 4.35998 4.36769 4.37223 4.38291 4.38931 4.40073 4.41461 4.44252 4.45130 4.46328 4.46671 4.47848 4.48331 4.48886 4.49675 4.51217 4.52771 4.54771 4.56826 4.58919 4.61048 4.64384 4.67417 4.67934 4.68792 4.70813 4.71000 4.72039 4.73954 4.74429 4.76069 4.76859 4.78952 4.82879 4.83264 4.84590 4.86607 4.87147 4.87498 4.88710 4.92799 4.93874 4.96997 4.97211 4.98103 4.98674 4.99060 5.01093 5.02600 5.04935 5.13709 5.14171 5.14907 5.16172 5.18474 5.19960 5.20718 5.20991 5.21456 5.23994 5.24763 5.25488 5.26018 5.26719 5.27240 5.28308 5.28578 5.31021 5.32317 5.32452 5.33815 5.35148 5.37601 5.37889 5.39421 5.40118 5.40497 5.44571 5.45505 5.46203 5.48670 5.52335 5.53719 5.54168 5.55057 5.56108 5.59388 5.60333 5.62125 5.63758 5.64920 5.66987 5.70451 5.74389 5.78166 5.79472 5.79772 5.86597 5.88901 5.90606 5.94399 5.95557 6.01407 6.02030 6.05642 6.06686 6.07450 6.15020 6.19284 6.20038 6.21486 6.23083 6.31791 6.32622 6.36558 6.41111 6.50359 6.52204 6.62241 6.63219 6.65641 6.68917 6.71642 6.75078 6.86518 6.91533 6.92628 6.93854 6.95032 7.22798 7.24943 7.29570 7.37307 7.39825 7.47986 13.02884 13.03023 13.03131 13.03305 13.03351 13.03441 13.03505 13.04134 13.04855 13.22015 13.22869 13.24056 13.27886 13.31558 13.32294 13.43778 19.78691 23.06953 23.14130 23.16534 23.21841 23.27285 23.30934 23.37753 23.39496 23.42053 23.69824 23.70839 23.75397 24.06710 32.90719 33.01587 44.15321 44.26547 44.38482 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 23 24 25 26 27 28 Cu C C C C C C C C C C H C C H H H H H H H N N O C O O Cs 0.245281 -0.221930 -0.115676 0.375796 0.590506 -0.002399 -0.048876 0.202215 0.332704 -0.105297 -0.159581 0.059613 -0.181563 0.002098 0.061350 0.127821 0.060414 0.109410 0.059609 0.117042 0.114370 -0.675632 -0.630583 -0.752675 1.144157 -0.864327 -0.803036 0.959189 0.00000 -8.5188 4.1136 7.3297 11.9673 -128.6627 -110.6247 -51.4620 13.6305 21.5514 8.8156 -31.7462 -13.7082 45.4544 13.6305 21.5514 8.8156 269.3586 -162.0452 215.5773 105.0886 -57.7275 -146.0630 257.5154 50.8438 -97.9895 64.1626 -5151.6662 -2137.5463 -1855.1615 149.9323 -1231.0520 27.7233 -26.5690 -523.7828 632.6043 -1150.6891 -1443.6058 -1036.5251 62.5369 -380.0323 146.8281 GINC-G8NODEC2 IZAMORA 25-Nov-2025 0 Title Card Required 0 1 Version=ES64L-G09RevD.01 HF=-2496.6692093 RMSD=7.655e-07 Dipole=-3.3515449,1.6184254,2.8837435 Quadrupole=-23.6025207,-10.191732,33.7942527,10.1339557,16.022959,6.5541858 PG=C01 [X(C13H8Cs1Cu1N2O3)] 0 0.056048 0.730655 0.730033 0 -3.027776 -2.792128 0.582333 0 -3.989154 -2.220766 -0.233685 0 -3.797903 -0.909862 -0.719341 0 -2.605433 -0.238972 -0.332607 0 -1.883194 -2.041609 0.911356 0 -4.736913 -0.236944 -1.570627 0 -2.346354 1.095296 -0.809972 0 -3.295464 1.732801 -1.651418 0 -4.495785 1.02942 -2.013149 0 -3.010981 3.038321 -2.102244 0 -3.716935 3.553608 -2.747724 0 -1.8238 3.638506 -1.712272 0 -0.937236 2.938971 -0.886079 0 -5.646602 -0.758956 -1.856107 0 -3.143431 -3.800075 0.968594 0 -4.887727 -2.768505 -0.506856 0 -1.105386 -2.455942 1.548662 0 -5.211571 1.533212 -2.657686 0 -1.565292 4.640518 -2.039873 0 0.002566 3.380348 -0.572351 0 -1.172582 1.69589 -0.435005 0 -1.677201 -0.805869 0.475506 0 1.844404 -0.208758 0.879149 0 1.914407 0.101956 2.146311 0 0.87947 0.817551 2.592704 0 2.860031 -0.233713 2.905355 0 1.785053 0.993235 5.396429