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) 331.77339999999987 1 2 AuxInfo=1/0/N:1,12,2,10,6,9,5,13,3,8,4,7,22,21;24,25,33,29,31,27,28,26;23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);/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;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;/rA:36nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNN2CuC2C2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;/rC:-4.0037,-5.1776,-.1356;-2.6457,-5.3391,.0609;-1.8051,-4.2023,.0785;-2.4229,-2.9415,-.1116;-4.5191,-3.8775,-.3151;-.3836,-4.2672,.2717;-1.6185,-1.7426,-.1023;-.2182,-1.8408,.0879;.3766,-3.1349,.2756;.523,-.6377,.0866;1.5996,-.6709,.2307;-.1326,.5643,-.097;-1.5281,.5629,-.2744;.0763,-5.2413,.415;-4.6757,-6.0294,-.1544;-2.2143,-6.3266,.2016;-5.5813,-3.7104,-.4716;1.4516,-3.1915,.4228;.4056,1.5062,-.1035;-2.0783,1.4871,-.4171;-2.2537,-.5533,-.2769;-3.7546,-2.7945,-.3035;-4.2867,-.5952,-.4843;-5.9519,.19,-.6721;-7.0638,.7064,-.7994;-8.3487,1.3105,-.9427;-8.8867,1.5804,-2.2205;-9.12,1.6567,.189;-10.1405,2.1728,-2.3569;-8.3049,1.3202,-3.1002;-10.3733,2.2483,.0448;-8.7202,1.4541,1.1786;-10.8917,2.5103,-1.227;-10.5335,2.3726,-3.351;-10.9494,2.5057,.9305;-11.8693,2.9727,-1.3361;/R:/0/N:33,29,31,1,12,27,28,2,10,6,9,25,24,5,13,26,3,8,4,7,23,22,21/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2 g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3505054.1.iqtc09.q/Gau-54667.inp" -scrdir="/scratch/3505054.1.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 26 27 28 29 30 31 32 33 34 35 36 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 63 12 12 12 12 12 12 1 12 1 12 1 1 1 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 62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 3 0 0 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 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= 1102 RedAO= T EigKep= 1.13D-06 NBF= 1102 NBsUse= 1092 1.00D-06 EigRej= 8.41D-07 NBFU= 1092 (5D, 7F) 11 14 15 16 17 18 19 20 30 32 34 35 36 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 2 3 4 5 6 7 8 9 10 12 13 24 25 26 27 28 29 31 33 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 21 22 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 23 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 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 36 36 36 1.00e+00 60 F Grimme-D3 -0.0306804857 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 0 0 0 0 0 0 0 0 331.77339999999987 AuxInfo=1/0/N:1,12,2,10,6,9,5,13,3,8,4,7,22,21;24,25,33,29,31,27,28,26;23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);/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;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;/rA:36nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNN2CuC2C2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;/rC:-4.0037,-5.1776,-.1356;-2.6457,-5.3391,.0609;-1.805,-4.2023,.0785;-2.4229,-2.9415,-.1116;-4.5191,-3.8775,-.3151;-.3836,-4.2672,.2716;-1.6185,-1.7426,-.1023;-.2182,-1.8408,.0879;.3766,-3.1349,.2756;.523,-.6377,.0866;1.5996,-.6709,.2307;-.1326,.5643,-.097;-1.5281,.5629,-.2744;.0763,-5.2413,.415;-4.6757,-6.0294,-.1544;-2.2143,-6.3266,.2016;-5.5813,-3.7104,-.4716;1.4516,-3.1915,.4228;.4055,1.5062,-.1035;-2.0784,1.4871,-.4171;-2.2537,-.5533,-.2769;-3.7546,-2.7945,-.3035;-4.2867,-.5952,-.4843;-5.9519,.19,-.6721;-7.0638,.7064,-.7994;-8.3487,1.3105,-.9427;-8.8867,1.5804,-2.2206;-9.12,1.6567,.189;-10.1405,2.1728,-2.3569;-8.3049,1.3202,-3.1002;-10.3733,2.2483,.0448;-8.7201,1.4541,1.1786;-10.8917,2.5103,-1.227;-10.5335,2.3726,-3.351;-10.9494,2.5057,.9305;-11.8693,2.9727,-1.3361;/R:/0/N:33,29,31,1,12,27,28,2,10,6,9,25,24,5,13,26,3,8,4,7,23,22,21/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2 0.000000 1.381551 0.000000 2.414721 1.413952 0.000000 2.738526 2.414092 1.416888 0.000000 1.410078 2.405685 2.761613 2.304650 0.000000 3.754905 2.512054 1.435955 2.462326 4.195033 0.000000 4.182009 3.743844 2.473382 1.443766 3.607799 2.835179 0.000000 5.051129 4.258127 2.845176 2.472251 4.775766 2.438989 1.416538 0.000000 4.850639 3.746899 2.436803 2.832775 4.986815 1.363895 2.462019 1.436547 0.000000 6.414862 5.669590 4.257495 3.744993 6.006643 3.745582 2.417114 1.413063 2.508549 0.000000 7.200124 6.312225 4.907778 4.631825 6.929569 4.107148 3.408215 2.166493 2.751184 1.086760 0.000000 6.925041 6.418007 5.054573 4.187651 6.246447 4.852055 2.744061 2.413704 3.752583 1.381430 2.152596 0.000000 6.253106 6.016239 4.786305 3.620513 5.353938 4.993785 2.313716 2.761278 4.195673 2.403870 3.399972 1.406697 0.000000 4.117399 2.746662 2.175309 3.436871 4.848751 1.086663 3.921768 3.428848 2.132281 4.636816 4.821116 5.831845 6.061148 0.000000 1.085122 2.154893 3.410696 3.822544 2.163612 4.659232 5.265489 6.121439 5.838562 7.493612 8.260844 8.007476 7.306177 4.850384 0.000000 2.153063 1.086802 2.166868 3.405982 3.402569 2.756370 4.632542 4.911231 4.111675 6.314254 6.821641 7.204704 6.939974 2.543687 2.504659 0.000000 2.180511 3.399103 3.847684 3.270504 1.086591 5.279989 4.439843 5.707102 6.032099 6.856751 7.829281 6.935529 5.893091 5.927707 2.509709 4.316775 0.000000 5.832357 4.640173 3.427268 3.919187 6.055114 2.132620 3.435200 2.173707 1.086516 2.738119 2.532290 4.109275 4.843580 2.468424 6.777191 4.828764 7.108520 0.000000 8.007196 7.496333 6.124292 5.270874 7.299340 5.839138 3.827731 3.409967 4.656576 2.155508 2.505404 1.084791 2.158203 6.775342 9.088798 8.264971 7.949233 4.841445 0.000000 6.942927 6.866373 5.717494 4.452463 5.894564 6.038072 3.277439 3.845747 5.279100 3.396376 4.313225 2.177132 1.085025 7.113747 7.956920 7.839352 6.267954 5.920756 2.503685 0.000000 4.946341 4.813663 3.693624 2.399863 4.022836 4.194172 1.359572 2.435953 3.726681 2.801660 3.888417 2.404288 1.331368 5.280562 5.989008 5.793238 4.591044 4.602080 3.367985 2.052724 0.000000 2.401956 2.799497 2.434837 1.353408 1.325671 3.723276 2.389495 3.683537 4.185416 4.806377 5.784685 4.943974 4.028692 4.601957 3.366770 3.886298 2.050379 5.271559 5.986855 4.599420 2.697435 0.000000 4.604377 5.049235 4.414403 3.019590 3.294818 5.411971 2.929512 4.293218 5.364151 4.843666 5.930119 4.330276 2.999252 6.436653 5.458083 6.133089 3.373488 6.363366 5.155418 3.036015 2.044001 2.270003 0.000000 5.735400 6.483752 6.087060 4.751231 4.327190 7.194648 4.778913 6.129975 7.211288 6.571497 7.653857 5.859596 4.457281 8.186521 6.370072 7.563029 3.923082 8.212512 6.517095 4.092884 3.792777 3.724447 1.850547 0.000000 6.665385 7.537125 7.247164 5.942944 5.265193 8.396980 6.011271 7.357837 8.442220 7.755716 8.832516 6.968157 5.562435 9.371805 7.175716 8.601385 4.670510 9.444597 7.544214 5.060671 4.999704 4.842915 3.083131 1.232598 0.000000 7.850281 8.817530 8.617074 7.340681 6.478809 9.799406 7.437997 8.780530 9.867972 9.141221 10.211379 8.293156 6.893961 10.758696 8.245437 9.862376 5.752393 10.871034 8.796564 6.294827 6.408289 6.194045 4.510157 2.659616 1.427028 0.000000 8.594304 9.593457 9.427381 8.165545 7.245343 10.616407 8.267795 9.600839 10.689876 9.939079 11.001831 9.065121 7.679354 11.567902 8.939296 10.625860 6.478964 11.689290 9.530658 7.043789 7.233747 7.011000 5.376573 3.597780 2.471118 1.412484 0.000000 8.543403 9.532754 9.372745 8.129215 7.214489 10.555706 8.240884 9.564699 10.637259 9.912660 10.969444 9.058005 7.684256 11.497969 8.885143 10.555644 6.462509 11.632627 9.531180 7.069674 7.228177 6.988794 5.374414 3.595749 2.471359 1.412601 2.422002 0.000000 9.829744 10.883299 10.772797 9.526736 8.507341 11.982467 9.645626 10.978941 12.071062 11.295090 12.353636 10.385181 9.005674 12.924171 10.099103 11.900038 7.678066 13.072087 10.804658 8.320509 8.599950 8.346920 6.740534 4.930955 3.747255 2.440054 1.393372 2.790943 0.000000 8.337292 9.293230 9.102173 7.854365 7.007431 10.263240 7.942007 9.249278 10.325258 9.587479 10.637578 8.739359 7.381294 11.209483 8.710054 10.318441 6.295538 11.311742 9.213350 6.782056 6.935210 6.742226 5.163025 3.565008 2.685247 2.157948 1.086316 3.405358 2.156169 0.000000 9.785113 10.829762 10.725024 9.495610 8.480890 11.928798 9.622645 10.947493 12.024627 11.272053 12.325042 10.379180 9.010008 12.861693 10.050986 11.837327 7.663894 13.021620 10.805372 8.342590 8.595344 8.328172 6.738791 4.929428 3.747332 2.439973 2.790642 1.393412 2.414110 3.876953 0.000000 8.243318 9.181278 9.001352 7.787241 6.950223 10.151536 7.892613 9.183069 10.228644 9.539568 10.578832 8.727230 7.391299 11.080968 8.610330 10.189234 6.264787 11.207943 9.215462 6.830864 6.925539 6.701073 5.159455 3.561800 2.686050 2.158362 3.405548 1.086357 3.877295 4.300980 2.156164 0.000000 10.379812 11.457228 11.372382 10.133447 9.068911 12.593660 10.263755 11.601035 12.692533 11.913452 12.972201 10.991900 9.611314 13.530678 10.616790 12.467134 8.213890 13.696351 11.397290 8.909435 9.214295 8.940515 7.336296 5.485751 4.253172 2.826144 2.423197 2.423365 1.398188 3.408401 1.398139 3.408501 0.000000 10.487291 11.546778 11.453235 10.223253 9.189818 12.658207 10.342435 11.661174 12.748103 11.963457 13.011670 11.047021 9.686993 13.591197 10.729680 12.550149 8.355705 13.742028 11.443730 8.993388 9.304051 9.052091 7.486488 5.738559 4.617934 3.420674 2.148799 3.878416 1.087483 2.477351 3.401836 4.964764 2.158420 0.000000 10.412138 11.456333 11.372863 10.171434 9.145729 12.567456 10.304363 11.608580 12.669740 11.925075 12.963685 11.037509 9.694675 13.485000 10.648198 12.443565 8.331959 13.656507 11.445609 9.030407 9.296754 9.021083 7.483824 5.736336 4.618142 3.420630 3.878098 2.148794 3.401747 4.964404 1.087465 2.477245 2.158232 4.303692 0.000000 11.390211 12.494469 12.440701 11.212103 10.099123 13.671927 11.350567 12.686402 13.779036 12.985666 14.040739 12.045150 10.671236 14.602458 11.583708 13.492980 9.216813 14.783026 12.423436 9.945565 10.296312 10.008790 8.423214 6.572668 5.340091 3.913064 3.408292 3.408323 2.161144 4.306744 2.160953 4.306612 1.086920 2.490834 2.490352 0.000000 0.5263075 0.0975537 0.0847692 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= 1170 1170 1170 1170 1170 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -2503.07426521184 -2508.13895514798 -5.064689936133 -2500.59627459890 7.542680549079 -2504.74645303350 -4.150178434596 -2518.37287817822 -13.626425144728 -2515.94088679241 2.431991385813 -2518.71808248720 -2.777195694784 -2520.02252851656 -1.304446029369 -2520.15995591844 -0.137427401878 -2520.23180406613 -0.071848147689 -2520.23412119372 -0.002317127590 -2520.23541873810 -0.001297544376 -2520.23552678171 -0.000108043611 -2520.23568917141 -0.000162389701 -2520.23579881666 -0.000109645250 -2520.23583519884 -0.000036382178 -2520.23585062712 -0.000015428280 -2520.23586630914 -0.000015682026 -2520.23587425784 -0.000007948693 -2520.23587711738 -0.000002859546 -2520.23587973222 -0.000002614839 -2520.23588026869 -0.000000536467 -2520.23588057531 -0.000000306626 -2520.23588071974 -0.000000144424 -2520.23588074281 -0.000000023068 -2520.23588076745 -0.000000024643 -2520.23588080266 -0.000000035207 -2520.23588083397 -0.000000031310 -2520.23588086619 -0.000000032227 -2520.23588080665 0.000000059539 -2520.23588074425 0.000000062400 -2520.23588076957 -0.000000025313 -2520.23588080553 -0.000000035965 -2520.23588085401 -0.000000048480 -2520.23588091350 -0.000000059486 -2520.23588091152 0.000000001975 -2520.23588091360 -0.000000002074 -2520.23588090787 0.000000005725 -2520.23588091229 -0.000000004415 -2520.23588091648 -0.000000004195 -2520.23588038333 0.000000533151 -2520.23588041691 -0.000000033578 -2520.23588043043 -0.000000013523 -2520.23588041183 0.000000018606 -2520.23588041522 -0.000000003397 -2520.23588043299 -0.000000017772 -2520.23588040740 0.000000025600 -2520.23588041172 -0.000000004321 -2520.23588042540 -0.000000013680 -2520.23588040981 0.000000015584 -2520.23588040823 0.000000001583 -2520.23588042042 -0.000000012192 -2520.23588041663 0.000000003791 -2520.23588041598 0.000000000650 -2520.23588042427 -0.000000008287 -2520.23588041105 0.000000013214 -2520.23588041300 -0.000000001953 -2520.23588042031 -0.000000007305 -2520.23588041112 0.000000009191 -2520.23588041892 -0.000000007803 -2520.23588037367 0.000000045255 -2520.23588036472 0.000000008950 -2520.23588033273 0.000000031990 -2520.23588033467 -0.000000001940 -2520.23588036280 -0.000000028129 -2520.23588033003 0.000000032765 -2520.23588033244 -0.000000002407 -2520.23588034920 -0.000000016766 -2520.23588033852 0.000000010682 -2520.23588033423 0.000000004294 -2520.23588034355 -0.000000009327 -2520.23588034492 -0.000000001367 -2520.23588033968 0.000000005240 -2520.23588033985 -0.000000000168 -2520.23588036402 -0.000000024170 -2520.23588032241 0.000000041609 -2520.23588032962 -0.000000007206 -2520.23588034453 -0.000000014918 -2520.23588034614 -0.000000001604 -2520.23588035736 -0.000000011220 -2520.23588038085 -0.000000023492 -2520.23588039080 -0.000000009946 -2520.23588036310 0.000000027700 -2520.23588036111 0.000000001990 -2520.23588037052 -0.000000009417 -2520.23588035834 0.000000012180 -2520.23588036061 -0.000000002263 -2520.23588042659 -0.000000065987 -2520.23588036068 0.000000065918 -2520.23588036095 -0.000000000277 -2520.23588025654 0.000000104411 -2520.23588020641 0.000000050137 -2520.23588006386 0.000000142545 -2520.23588004532 0.000000018536 -2520.23588004071 0.000000004618 -2520.23588003046 0.000000010244 -2520.23588002646 0.000000004004 -2520.23588002517 0.000000001285 -2520.23588002510 0.000000000072 -2520.23588002500 0.000000000098 -2520.23588038610 -0.000000361099 -2520.23588039603 -0.000000009926 -2520.23588038878 0.000000007245 -2520.23588038751 0.000000001269 -2520.23588038678 0.000000000738 -2520.23588039423 -0.000000007451 -2520.23588041368 -0.000000019453 -2520.23588042381 -0.000000010129 -2520.23588048791 -0.000000064104 -2520.23588060535 -0.000000117433 -2520.23588071433 -0.000000108981 -2520.23588071984 -0.000000005510 -2520.23588072025 -0.000000000417 -2520.23588071959 0.000000000662 -2520.23588071837 0.000000001220 -2520.23588071715 0.000000001226 -2520.23588071498 0.000000002162 -2520.23588071282 0.000000002163 -2520.23588071120 0.000000001625 -2520.23588071099 0.000000000201 -2520.23588071 120 0.7631 2.512470033777e+03 -9.915312471025e+03 2.896379401460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 4831915 IEndB= 4831915 NGot= 1073741824 MDV= 1070522982 LenX= 1070522982 LenY= 1068926550 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. 0.7631 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 C C C C C C C C C C H C C H H H H H H H N N Cu C C C C C C H C H C H H H 13 13 13 13 13 13 13 13 13 13 1 13 13 1 1 1 1 1 1 1 14 14 63 13 13 13 13 13 13 1 13 1 13 1 1 1 0.00286 -0.00049 0.00115 -0.00270 -0.00076 0.00019 -0.00197 0.00053 0.00012 -0.00032 0.00007 0.00217 -0.00035 0.00017 0.00029 0.00010 0.00098 0.00011 0.00012 0.00099 0.04367 0.08304 0.16405 0.00279 0.00744 -0.00779 0.00463 0.00464 -0.00615 -0.00110 -0.00615 -0.00110 0.00742 0.00041 0.00041 -0.00159 3.21814 -0.54763 1.29389 -3.04064 -0.85764 0.20833 -2.21730 0.59760 0.13727 -0.36411 0.32263 2.44416 -0.39160 0.75971 1.29631 0.45454 4.39617 0.48351 0.51663 4.44521 14.11107 26.83115 194.58214 3.13749 8.36763 -8.76089 5.20804 5.21928 -6.91659 -4.93002 -6.91417 -4.93060 8.33869 1.83453 1.83629 -7.09943 1.14831 -0.19541 0.46169 -1.08497 -0.30603 0.07434 -0.79119 0.21324 0.04898 -0.12992 0.11512 0.87214 -0.13973 0.27108 0.46256 0.16219 1.56866 0.17253 0.18435 1.58616 5.03518 9.57402 69.43174 1.11953 2.98578 -3.12610 1.85836 1.86237 -2.46801 -1.75915 -2.46715 -1.75936 2.97545 0.65460 0.65523 -2.53325 1.07346 -0.18267 0.43160 -1.01425 -0.28608 0.06949 -0.73961 0.19934 0.04579 -0.12145 0.10762 0.81528 -0.13062 0.25341 0.43240 0.15162 1.46641 0.16128 0.17233 1.48276 4.70695 8.94991 64.90561 1.04655 2.79114 -2.92232 1.73721 1.74096 -2.30713 -1.64448 -2.30632 -1.64467 2.78149 0.61193 0.61252 -2.36812 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 -0.004103 0.001489 -0.000553 0.010402 -0.001397 0.001567 0.003202 0.004395 0.000612 0.003247 0.000877 0.005526 0.008196 0.000187 -0.000526 -0.000089 -0.000227 0.000747 0.001058 0.001484 0.094246 -0.048559 1.679694 -0.038763 -0.022872 0.004585 -0.021468 -0.021624 0.009454 -0.001926 0.008991 -0.002744 -0.027634 0.000840 0.000538 0.007198 0.006290 0.003556 0.003105 -0.000441 0.013461 -0.000296 0.004998 -0.002123 0.000084 0.000610 -0.000315 -0.003417 0.000846 0.000292 0.001574 0.000687 0.003612 -0.000290 -0.000111 0.002043 -0.054030 0.112663 0.667686 0.137773 0.152898 0.005245 0.065333 0.065855 -0.025932 -0.002333 -0.025951 -0.002441 0.095575 -0.001372 -0.001421 0.001397 -0.002187 -0.005045 -0.002553 -0.009961 -0.012064 -0.001271 -0.008200 -0.002272 -0.000696 -0.003857 -0.000562 -0.002109 -0.009043 -0.000479 -0.001047 -0.000598 -0.003385 -0.000458 -0.000947 -0.003527 -0.040216 -0.064104 -2.347380 -0.099011 -0.130026 -0.009830 -0.043865 -0.044231 0.016478 0.004260 0.016960 0.005185 -0.067941 0.000533 0.000883 -0.008596 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 -0.002815 -0.000974 -0.004714 -0.004279 0.005023 -0.001254 -0.005259 -0.001741 -0.001312 -0.000015 0.000000 0.001082 0.005648 -0.000665 0.000453 -0.000393 0.002740 -0.000425 0.000973 0.004177 -0.009003 -0.088378 0.120195 0.031539 0.152582 0.009399 0.050708 0.050133 -0.022075 -0.000182 -0.021939 0.000115 0.074933 -0.001354 -0.001231 -0.003646 0.000037 0.000943 0.000641 0.003441 0.000959 0.000493 0.001861 0.000920 0.000264 0.000911 0.000179 0.000980 0.001709 0.000139 0.000038 0.000100 0.000180 0.000187 0.000160 0.000179 0.017027 0.008717 0.396141 0.004723 0.004307 0.001003 0.001213 0.000178 -0.001129 -0.002764 0.001064 0.001394 0.001541 -0.000729 0.000805 0.001662 -0.001227 -0.000823 -0.001045 -0.001276 -0.001701 -0.000244 -0.001935 -0.000221 -0.000220 -0.000363 -0.000020 0.000232 -0.000095 -0.000145 -0.000130 -0.000157 -0.000027 -0.000066 0.000046 0.000013 -0.000178 -0.024209 -0.137533 -0.005594 0.003497 0.000230 0.000404 0.002907 -0.000308 0.001113 -0.001283 -0.000646 0.002078 0.000328 -0.000452 -0.000672 0.9615 0.2545 0.104 -0.1325 0.0973 0.9864 -0.2409 0.9622 -0.1273 -0.0048 -0.0023 0.0072 -0.65 -0.31 0.96 -0.232 -0.111 0.343 -0.217 -0.104 0.32 1 C 13 -0.1273 0.0785 0.9887 0.9128 0.3993 0.0858 -0.3881 0.9135 -0.1225 -0.0052 0.0012 0.0041 -0.702 0.155 0.548 -0.251 0.055 0.195 -0.234 0.052 0.183 2 C 13 0.8199 0.5697 0.0567 -0.1228 0.0782 0.9893 -0.5592 0.8181 -0.1341 -0.0038 -0.0027 0.0065 -0.508 -0.364 0.872 -0.181 -0.13 0.311 -0.169 -0.122 0.291 3 C 13 -0.1495 0.0612 0.9869 0.33 0.9439 -0.0086 0.9321 -0.3244 0.1613 -0.0106 -0.0019 0.0125 -1.417 -0.258 1.676 -0.506 -0.092 0.598 -0.473 -0.086 0.559 4 C 13 -0.1278 0.09 0.9877 0.9488 -0.2789 0.1482 0.2888 0.9561 -0.0497 -0.0123 -0.0027 0.0151 -1.656 -0.366 2.022 -0.591 -0.13 0.721 -0.552 -0.122 0.674 5 C 13 -0.1403 0.062 0.9882 0.4481 0.894 0.0076 0.8829 -0.4439 0.1531 -0.0014 -9.0E-4 0.0023 -0.182 -0.124 0.306 -0.065 -0.044 0.109 -0.061 -0.041 0.102 6 C 13 -0.1127 0.0971 0.9889 0.7604 0.6491 0.0229 -0.6396 0.7545 -0.147 -0.0086 -0.0012 0.0098 -1.154 -0.165 1.32 -0.412 -0.059 0.471 -0.385 -0.055 0.44 7 C 13 0.2493 0.9668 -0.0552 -0.1122 0.0855 0.99 0.9619 -0.2406 0.1298 -0.0026 -0.0024 0.005 -0.344 -0.321 0.665 -0.123 -0.115 0.237 -0.115 -0.107 0.222 8 C 13 0.6323 0.7746 0.012 -0.116 0.0794 0.9901 0.766 -0.6274 0.1401 -0.001 -7.0E-4 0.0017 -0.133 -0.1 0.233 -0.047 -0.036 0.083 -0.044 -0.033 0.078 9 C 13 -0.1242 0.0774 0.9892 0.0316 0.9968 -0.074 0.9917 -0.0221 0.1263 -0.004 6.0E-4 0.0034 -0.537 0.085 0.451 -0.192 0.03 0.161 -0.179 0.028 0.151 10 C 13 -0.1209 0.0748 0.9898 0.0113 0.9972 -0.074 0.9926 -0.0022 0.1214 -6.0E-4 -3.0E-4 9.0E-4 -0.313 -0.167 0.48 -0.112 -0.06 0.171 -0.104 -0.056 0.16 11 H 1 -0.1088 0.9904 -0.0851 -0.1347 0.0702 0.9884 0.9849 0.119 0.1258 -0.0036 -0.0022 0.0058 -0.477 -0.299 0.776 -0.17 -0.107 0.277 -0.159 -0.1 0.259 12 C 13 -0.1219 0.0774 0.9895 -0.4609 0.8785 -0.1256 0.879 0.4714 0.0714 -0.0093 -0.0021 0.0114 -1.243 -0.282 1.525 -0.443 -0.101 0.544 -0.415 -0.094 0.509 13 C 13 -0.1269 0.0741 0.9891 0.7295 0.6827 0.0424 -0.6721 0.727 -0.1407 -5.0E-4 -4.0E-4 9.0E-4 -0.271 -0.228 0.499 -0.097 -0.081 0.178 -0.09 -0.076 0.166 14 H 1 -0.1314 0.0714 0.9888 0.9707 -0.1929 0.1429 0.201 0.9786 -0.044 -0.0011 -6.0E-4 0.0017 -0.567 -0.326 0.892 -0.202 -0.116 0.318 -0.189 -0.109 0.298 15 H 1 -0.1248 0.0808 0.9889 0.9141 0.397 0.0829 -0.3859 0.9143 -0.1234 -6.0E-4 -3.0E-4 9.0E-4 -0.333 -0.133 0.466 -0.119 -0.048 0.166 -0.111 -0.045 0.155 16 H 1 -0.0899 0.0389 0.9952 0.8824 -0.4603 0.0977 0.4619 0.8869 0.007 -0.0034 -0.0016 0.005 -1.815 -0.873 2.688 -0.648 -0.311 0.959 -0.606 -0.291 0.897 17 H 1 -0.1359 0.0412 0.9899 0.3355 0.942 0.0069 0.9322 -0.3331 0.1418 -5.0E-4 -4.0E-4 9.0E-4 -0.259 -0.236 0.495 -0.093 -0.084 0.177 -0.087 -0.079 0.165 18 H 1 -0.1171 0.08 0.9899 -0.4804 0.8678 -0.127 0.8692 0.4905 0.0632 -0.001 -7.0E-4 0.0016 -0.513 -0.35 0.864 -0.183 -0.125 0.308 -0.171 -0.117 0.288 19 H 1 -0.0883 0.0638 0.994 0.7249 -0.6804 0.1081 0.6832 0.7301 0.0139 -0.0035 -0.0024 0.006 -1.89 -1.286 3.176 -0.674 -0.459 1.133 -0.63 -0.429 1.059 20 H 1 0.068 0.9954 -0.068 -0.1185 0.0757 0.9901 0.9906 -0.0592 0.1231 -0.0546 -0.0423 0.0969 -2.107 -1.63 3.737 -0.752 -0.582 1.334 -0.703 -0.544 1.247 21 N 14 0.9077 0.4107 0.086 -0.126 0.0714 0.9895 -0.4003 0.909 -0.1165 -0.0877 -0.067 0.1547 -3.383 -2.582 5.966 -1.207 -0.921 2.129 -1.129 -0.861 1.99 22 N 14 -0.0981 0.0485 0.994 -0.095 0.9938 -0.0579 0.9906 0.1002 0.0929 -2.3932 0.6642 1.729 -338.832 94.039 244.794 -120.904 33.555 87.348 -113.022 31.368 81.654 23 Cu 63 -0.0959 0.0362 0.9947 0.9807 -0.1674 0.1006 0.1701 0.9852 -0.0194 -0.0997 -0.0437 0.1433 -13.375 -5.859 19.234 -4.772 -2.091 6.863 -4.461 -1.954 6.416 24 C 13 -0.0955 0.0392 0.9947 0.8605 -0.4991 0.1023 0.5005 0.8656 0.014 -0.1303 -0.1109 0.2412 -17.485 -14.877 32.362 -6.239 -5.309 11.548 -5.832 -4.963 10.795 25 C 13 -0.0986 0.046 0.9941 0.7123 -0.6943 0.1028 0.6949 0.7182 0.0357 -0.0099 -0.0044 0.0144 -1.331 -0.595 1.926 -0.475 -0.212 0.687 -0.444 -0.198 0.642 26 C 13 0.775 -0.353 -0.5242 0.4738 -0.2243 0.8516 0.4182 0.9083 0.0066 -0.0454 -0.0433 0.0887 -6.09 -5.81 11.9 -2.173 -2.073 4.246 -2.032 -1.938 3.97 27 C 13 0.6578 -0.3143 0.6845 -0.6295 0.2697 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-1.2786 17.7511 8.4862 -74.2845 -131.9889 -1.2428 14.9989 -4.1645 74.4152 -8.3554 -66.0599 -1.2428 14.9989 -4.1645 391.5783 97.8278 144.9986 389.7362 327.7095 -84.6883 524.2444 159.2527 56.3314 25.8081 -11730.4522 -4083.2948 -648.0577 -2568.9070 89.8438 1394.8800 172.1468 -1195.6913 179.1956 -4041.2609 -3832.3407 -1125.8595 -270.1499 -374.3826 20.7393 GINC-G4NODER12 ROOT 19-Jan-2026 0 Title Card Required 1 2 Version=ES64L-G09RevD.01 HF=-2520.2358807 S2=0.763132 S2-1=0. 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