Gaussian 09 15-Mar-2023 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen SP #pb3lyp/gen scrf=(smd,solvent=toluene) 5D 7F nosymm empiricaldispersion=gd3 int(acc2e=11,grid=ultrafine) scf(MaxCycle=256) 331.77339999999987 0 1 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/2758576.1.iqtc04.q/Gau-32468.inp" -scrdir="/scratch/2758576.1.iqtc04.q/" mem=10GB nprocshared=6 #p b3lyp/gen scrf=(smd,solvent=toluene) 5D 7F nosymm empiricaldispersi 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,8=11,11=2,16=1,25=1,30=1,70=32201,72=13,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,7=256,38=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 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 Closed 1 1 1 -2506.38694145386 -2510.62615396404 -4.239212510184 -2504.56707667245 6.059077291598 -2512.23933123769 -7.672254565247 -2515.12941486814 -2.890083630446 -2519.93992207548 -4.810507207344 -2520.04070307708 -0.100781001593 -2516.04252905914 3.998174017937 -2520.26544492153 -4.222915862396 -2520.42531852665 -0.159873605114 -2520.42957903154 -0.004260504893 -2520.43231171012 -0.002732678575 -2520.43253519332 -0.000223483201 -2520.43258438199 -0.000049188677 -2520.43258949166 -0.000005109669 -2520.43259078533 -0.000001293663 -2520.43259088086 -0.000000095534 -2520.43259091643 -0.000000035567 -2520.43259091580 0.000000000627 -2520.43259091250 0.000000003304 -2520.43259102841 -0.000000115914 -2520.43259103357 -0.000000005161 -2520.43259103431 -0.000000000738 -2520.43259103452 -0.000000000215 -2520.43259103637 -0.000000001847 -2520.43259103550 0.000000000873 -2520.43259104026 -0.000000004764 -2520.43259104513 -0.000000004872 -2520.43259104501 0.000000000120 -2520.43259104450 0.000000000516 -2520.43259104444 0.000000000064 -2520.43259104487 -0.000000000437 -2520.43259108588 -0.000000041003 -2520.43259110607 -0.000000020190 -2520.43259110548 0.000000000581 -2520.43259110457 0.000000000911 -2520.43259110486 -0.000000000282 -2520.43259110555 -0.000000000694 -2520.43259110654 -0.000000000992 -2520.43259110731 -0.000000000770 -2520.43259102752 0.000000079788 -2520.43259102802 -0.000000000496 -2520.43259102652 0.000000001498 -2520.43259102455 0.000000001966 -2520.43259102298 0.000000001578 -2520.43259102288 0.000000000097 -2520.43259102314 -0.000000000263 -2520.43259102364 -0.000000000501 -2520.43259102406 -0.000000000418 -2520.43259102374 0.000000000320 -2520.43259102465 -0.000000000908 -2520.43259102518 -0.000000000528 -2520.43259102472 0.000000000462 -2520.43259102569 -0.000000000973 -2520.43259102811 -0.000000002417 -2520.43259102898 -0.000000000879 -2520.43259102849 0.000000000496 -2520.43259102834 0.000000000147 -2520.43259102925 -0.000000000908 -2520.43259102921 0.000000000038 -2520.43259102750 0.000000001710 -2520.43259102722 0.000000000280 -2520.43259102690 0.000000000322 -2520.43259102660 0.000000000303 -2520.43259102616 0.000000000434 -2520.43259102520 0.000000000963 -2520.43259102596 -0.000000000764 -2520.43259102621 -0.000000000248 -2520.43259102798 -0.000000001764 -2520.43259102619 0.000000001789 -2520.43259102622 -0.000000000032 -2520.43259102691 -0.000000000689 -2520.43259102674 0.000000000166 -2520.43259102632 0.000000000425 -2520.43259102697 -0.000000000649 -2520.43259102676 0.000000000204 -2520.43259102687 -0.000000000102 -2520.43259102674 0.000000000124 -2520.43259102692 -0.000000000177 -2520.43259102689 0.000000000031 -2520.43259102766 -0.000000000771 -2520.43259103043 -0.000000002770 -2520.43259103028 0.000000000149 -2520.43259102893 0.000000001348 -2520.43259102826 0.000000000677 -2520.43259102775 0.000000000511 -2520.43259102799 -0.000000000249 -2520.43259102753 0.000000000465 -2520.43259102851 -0.000000000979 -2520.43259102854 -0.000000000030 -2520.43259102774 0.000000000799 -2520.43259102750 0.000000000245 -2520.43259102725 0.000000000250 -2520.43259102765 -0.000000000400 -2520.43259102817 -0.000000000522 -2520.43259102718 0.000000000985 -2520.43259102773 -0.000000000544 -2520.43259102805 -0.000000000319 -2520.43259102860 -0.000000000556 -2520.43259102762 0.000000000982 -2520.43259102732 0.000000000295 -2520.43259102688 0.000000000441 -2520.43259102714 -0.000000000255 -2520.43259102514 0.000000002000 -2520.43259102584 -0.000000000702 -2520.43259102718 -0.000000001338 -2520.43259102561 0.000000001563 -2520.43259102561 0.000000000000 -2520.43259102760 -0.000000001985 -2520.43259102691 0.000000000687 -2520.43259102609 0.000000000827 -2520.43259102604 0.000000000041 -2520.43259102605 -0.000000000005 -2520.43259102596 0.000000000092 -2520.43259102626 -0.000000000299 -2520.43259102593 0.000000000329 -2520.43259102591 0.000000000022 -2520.43259102600 -0.000000000091 -2520.43259102534 0.000000000658 -2520.43259102878 -0.000000003439 -2520.43259102746 0.000000001315 -2520.43259102833 -0.000000000869 -2520.43259102702 0.000000001309 -2520.43259102665 0.000000000370 -2520.43259102600 0.000000000650 -2520.43259102632 -0.000000000317 -2520.43259102624 0.000000000080 -2520.43259102685 -0.000000000610 -2520.43259102633 0.000000000518 -2520.43259102644 -0.000000000112 -2520.43259102617 0.000000000273 -2520.43259102654 -0.000000000374 -2520.43259102627 0.000000000271 -2520.43259102598 0.000000000290 -2520.43259102577 0.000000000213 -2520.43259102620 -0.000000000429 -2520.43259102592 0.000000000285 -2520.43259102612 -0.000000000206 -2520.43259102592 0.000000000206 -2520.43259102608 -0.000000000167 -2520.43259102727 -0.000000001184 -2520.43259102631 0.000000000956 -2520.43259102633 -0.000000000024 -2520.43259102661 -0.000000000276 -2520.43259102599 0.000000000618 -2520.43259102622 -0.000000000231 -2520.43259102586 0.000000000363 -2520.43259102603 -0.000000000173 -2520.43259102668 -0.000000000648 -2520.43259102663 0.000000000057 -2520.43259102596 0.000000000661 -2520.43259102551 0.000000000458 -2520.43259102771 -0.000000002199 -2520.43259102628 0.000000001430 -2520.43259102705 -0.000000000769 -2520.43259102783 -0.000000000780 -2520.43259102702 0.000000000804 -2520.43259102724 -0.000000000216 -2520.43259102701 0.000000000224 -2520.43259102673 0.000000000283 -2520.43259102752 -0.000000000790 -2520.43259102694 0.000000000582 -2520.43259102905 -0.000000002106 -2520.43259102773 0.000000001317 -2520.43259102800 -0.000000000271 -2520.43259102958 -0.000000001582 -2520.43259102847 0.000000001108 -2520.43259102837 0.000000000105 -2520.43259102793 0.000000000435 -2520.43259102756 0.000000000379 -2520.43259102831 -0.000000000750 -2520.43259102918 -0.000000000875 -2520.43259103 172 2.512793155636e+03 -9.940760951757e+03 2.921308050015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 4869077 IEndB= 4869077 NGot= 1342177280 MDV= 1338970684 LenX= 1338970684 LenY= 1337374252 Requested convergence on RMS density matrix=1.00D-08 within 256 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. PT463514.900S Thu Mar 16 09:57:47 2023 -14.36044 -14.34603 -10.24138 -10.23797 -10.23623 -10.23106 -10.21868 -10.21667 -10.21612 -10.21340 -10.20541 -10.20525 -10.20470 -10.20265 -10.18083 -10.16302 -10.16295 -10.16100 -10.16045 -10.16041 -10.11781 -10.11304 -4.25050 -2.74739 -2.74376 -2.73887 -0.98875 -0.96222 -0.87287 -0.84227 -0.83166 -0.82529 -0.77147 -0.76867 -0.75347 -0.73123 -0.68062 -0.67762 -0.66952 -0.65921 -0.62657 -0.59546 -0.58945 -0.57790 -0.56081 -0.53907 -0.51781 -0.50816 -0.50553 -0.49192 -0.46323 -0.45948 -0.45786 -0.44666 -0.44145 -0.43913 -0.43005 -0.42511 -0.41949 -0.41610 -0.40604 -0.39373 -0.38050 -0.36666 -0.36309 -0.35897 -0.34277 -0.33146 -0.32671 -0.32351 -0.31820 -0.31354 -0.28289 -0.27084 -0.26089 -0.25431 -0.24402 -0.23197 -0.23053 -0.22762 -0.20894 -0.20340 -0.18111 -0.08746 -0.08166 -0.04042 -0.01652 -0.01372 -0.00335 -0.00066 0.00815 0.01374 0.02098 0.02256 0.02753 0.03098 0.03115 0.03705 0.04504 0.05117 0.05244 0.06287 0.06456 0.06850 0.07117 0.07859 0.07934 0.08343 0.08473 0.09779 0.09848 0.10110 0.10681 0.10911 0.11319 0.11849 0.12743 0.12877 0.13195 0.13330 0.13516 0.13748 0.14003 0.14242 0.14600 0.14910 0.15043 0.15162 0.15509 0.15923 0.16335 0.16480 0.16674 0.17280 0.17636 0.17865 0.18271 0.18804 0.18969 0.19301 0.19325 0.19634 0.19983 0.20527 0.20588 0.20816 0.21043 0.21236 0.21368 0.21456 0.21802 0.22113 0.22174 0.22320 0.22404 0.22595 0.23152 0.23215 0.23320 0.23559 0.23751 0.23897 0.24328 0.24760 0.24935 0.24974 0.25056 0.25640 0.26002 0.26213 0.26477 0.26537 0.26663 0.26847 0.27045 0.27463 0.27891 0.28184 0.28692 0.28925 0.29067 0.29155 0.29421 0.29538 0.29648 0.29854 0.30073 0.30502 0.30875 0.31233 0.31288 0.31508 0.31920 0.32396 0.32632 0.32798 0.32997 0.33179 0.33392 0.33789 0.34321 0.34463 0.34720 0.34766 0.34890 0.34973 0.35313 0.35393 0.35593 0.35613 0.36316 0.36323 0.36521 0.36646 0.36972 0.37239 0.37365 0.37551 0.37646 0.37973 0.38309 0.38343 0.38604 0.38667 0.39140 0.39240 0.39823 0.40073 0.40181 0.41174 0.41319 0.41642 0.42041 0.42059 0.42236 0.42934 0.43258 0.43471 0.43955 0.44211 0.44769 0.44949 0.45243 0.45683 0.45768 0.45794 0.46167 0.46299 0.46546 0.47112 0.47322 0.47972 0.48084 0.48175 0.48290 0.49272 0.49535 0.49827 0.49967 0.50057 0.50597 0.50879 0.51190 0.51497 0.51598 0.51850 0.52249 0.52921 0.53130 0.53287 0.53474 0.53705 0.53937 0.54365 0.54575 0.55044 0.55238 0.55584 0.55775 0.55898 0.55974 0.56332 0.57293 0.57334 0.57477 0.58273 0.58883 0.59023 0.59255 0.59327 0.59704 0.59792 0.60166 0.60462 0.60863 0.60929 0.60985 0.61585 0.62050 0.62131 0.62507 0.62793 0.63165 0.63442 0.63881 0.63990 0.64138 0.64569 0.64684 0.64938 0.65151 0.65592 0.65726 0.65793 0.65963 0.66223 0.66365 0.66576 0.67035 0.67288 0.67891 0.67956 0.68145 0.68606 0.68799 0.69393 0.69481 0.69656 0.69834 0.70007 0.70145 0.70413 0.70806 0.70939 0.71050 0.71180 0.71545 0.71719 0.72307 0.72370 0.72734 0.73260 0.73499 0.73759 0.73923 0.74217 0.74335 0.74839 0.74914 0.75419 0.75704 0.75778 0.75895 0.76317 0.76611 0.77141 0.77223 0.77247 0.77320 0.77983 0.78829 0.78842 0.80027 0.80161 0.80485 0.80846 0.81219 0.81319 0.81373 0.81644 0.81805 0.82323 0.83034 0.83364 0.83515 0.84344 0.84407 0.84705 0.85288 0.85423 0.85733 0.86475 0.87310 0.87711 0.89065 0.89162 0.89783 0.90045 0.90473 0.91126 0.91196 0.91579 0.91620 0.92298 0.92639 0.92750 0.92870 0.93506 0.93843 0.93956 0.94285 0.94775 0.94919 0.95433 0.95503 0.95629 0.96347 0.97188 0.97629 0.98189 0.98409 0.99084 0.99475 0.99899 1.00224 1.00293 1.00458 1.01144 1.01838 1.02336 1.03187 1.03965 1.04264 1.05254 1.05982 1.06308 1.07069 1.07292 1.08299 1.08323 1.08643 1.09137 1.09668 1.10245 1.11096 1.11562 1.12219 1.13762 1.13852 1.14328 1.15480 1.15591 1.16488 1.17527 1.17815 1.18222 1.18485 1.18683 1.19105 1.20178 1.21154 1.21311 1.21749 1.23150 1.23284 1.23914 1.24860 1.25683 1.25997 1.26056 1.26622 1.27409 1.27477 1.28491 1.28918 1.29902 1.30249 1.30383 1.31477 1.31958 1.32452 1.33144 1.33676 1.34234 1.34992 1.36598 1.36812 1.37101 1.37229 1.37306 1.37647 1.38084 1.38365 1.38959 1.39607 1.40715 1.41399 1.42306 1.43302 1.43819 1.44212 1.44377 1.45468 1.46156 1.46503 1.47208 1.47375 1.47755 1.48139 1.48325 1.49519 1.50406 1.50687 1.51760 1.52181 1.53575 1.53931 1.54178 1.54638 1.55111 1.56221 1.57003 1.57351 1.58057 1.59526 1.59945 1.59998 1.60934 1.61221 1.62147 1.62950 1.63957 1.65266 1.65522 1.66320 1.66575 1.66817 1.67434 1.68438 1.69064 1.69083 1.72607 1.73082 1.73540 1.73738 1.73785 1.73886 1.74800 1.75523 1.76537 1.76810 1.77016 1.77357 1.78003 1.78385 1.78557 1.80711 1.81038 1.81298 1.81502 1.81844 1.82596 1.83089 1.83142 1.83792 1.84674 1.85063 1.85452 1.86178 1.86313 1.86650 1.87328 1.87671 1.89243 1.90546 1.91528 1.91634 1.92433 1.93312 1.93910 1.94299 1.95896 1.97441 1.97805 1.99186 1.99443 2.01373 2.01576 2.02307 2.02816 2.04999 2.06215 2.06441 2.07702 2.07980 2.08040 2.09384 2.10279 2.10638 2.11234 2.12059 2.13131 2.14567 2.15777 2.17160 2.17716 2.17869 2.18180 2.19602 2.20574 2.20864 2.23262 2.24616 2.26221 2.26502 2.27511 2.28030 2.28606 2.29865 2.30198 2.31622 2.34077 2.34882 2.36410 2.37673 2.38099 2.38931 2.39079 2.39403 2.40785 2.41133 2.41905 2.42180 2.45298 2.46599 2.47323 2.47425 2.48699 2.49039 2.50063 2.50822 2.51751 2.53238 2.54738 2.55277 2.56866 2.57904 2.58190 2.59236 2.61442 2.62215 2.63012 2.63167 2.64157 2.64799 2.65888 2.67705 2.67767 2.71114 2.71442 2.71978 2.73070 2.73207 2.73750 2.74483 2.74666 2.76032 2.76195 2.76519 2.76835 2.76946 2.77035 2.77669 2.77918 2.79658 2.80047 2.82460 2.84300 2.87154 2.87695 2.88794 2.89563 2.90693 2.90902 2.91258 2.91541 2.91711 2.92866 2.93272 2.93807 2.94990 2.95935 2.96550 2.97097 2.98367 2.98610 2.98827 3.00867 3.01276 3.01636 3.01728 3.02729 3.02805 3.03938 3.04140 3.04400 3.04516 3.04788 3.05092 3.05815 3.06420 3.08105 3.08566 3.09322 3.09657 3.10039 3.10110 3.10380 3.10657 3.11368 3.11401 3.12659 3.12859 3.13541 3.13910 3.14078 3.14631 3.14804 3.15550 3.16352 3.16544 3.17124 3.17734 3.17808 3.18256 3.18934 3.19378 3.20316 3.20633 3.20679 3.22824 3.23113 3.23609 3.23719 3.24765 3.24897 3.25887 3.26177 3.26541 3.26727 3.26996 3.27261 3.28621 3.29676 3.30830 3.31681 3.32068 3.32186 3.32626 3.32723 3.32816 3.34528 3.35176 3.35246 3.35655 3.36678 3.36818 3.37913 3.38632 3.39036 3.39143 3.39532 3.39576 3.40525 3.40672 3.41349 3.42873 3.43716 3.44025 3.44066 3.45075 3.45412 3.45598 3.46105 3.46606 3.46708 3.47209 3.47722 3.47800 3.48620 3.49074 3.49588 3.50008 3.50069 3.50945 3.51688 3.52242 3.52373 3.53435 3.53657 3.53851 3.54250 3.54551 3.54820 3.55182 3.55314 3.55906 3.57203 3.57688 3.57948 3.58635 3.59044 3.59718 3.60513 3.61176 3.61680 3.62289 3.63590 3.63829 3.64711 3.66192 3.66315 3.66904 3.68285 3.68338 3.69636 3.69866 3.70354 3.71077 3.71290 3.71646 3.71755 3.73441 3.74624 3.75382 3.77047 3.77151 3.77330 3.77597 3.77871 3.78362 3.78818 3.78963 3.79413 3.80503 3.80972 3.81057 3.83282 3.84721 3.85038 3.85498 3.86773 3.87012 3.89281 3.89502 3.90477 3.91424 3.91812 3.92273 3.92463 3.92742 3.93637 3.94523 3.94613 3.95086 3.95958 3.96093 3.97170 3.97678 3.99023 3.99106 4.00677 4.01166 4.01477 4.01567 4.02472 4.03068 4.03921 4.04200 4.04907 4.05367 4.06840 4.08155 4.08852 4.09142 4.09354 4.10644 4.12058 4.12162 4.12744 4.13292 4.14336 4.15151 4.15850 4.16412 4.16659 4.17104 4.17942 4.18791 4.20098 4.22566 4.22975 4.23242 4.23637 4.23684 4.25090 4.26195 4.27237 4.27816 4.28953 4.29649 4.30098 4.30480 4.30610 4.30649 4.31868 4.33276 4.33617 4.34378 4.35270 4.35358 4.36759 4.36805 4.37223 4.38013 4.39483 4.39934 4.41512 4.41866 4.41931 4.43021 4.43472 4.44454 4.45357 4.46196 4.46844 4.47471 4.47555 4.49566 4.50166 4.51348 4.53519 4.53924 4.54261 4.55114 4.57797 4.58974 4.61678 4.62708 4.66254 4.68207 4.68586 4.69303 4.70429 4.70822 4.71057 4.71574 4.73170 4.73773 4.73930 4.74400 4.75322 4.77211 4.80663 4.81069 4.81356 4.82262 4.83645 4.83804 4.85389 4.85520 4.85784 4.86134 4.86794 4.89540 4.91433 4.92201 4.95104 4.95776 4.96068 4.96312 4.97005 4.97174 5.01393 5.02078 5.02597 5.03423 5.03662 5.08399 5.09410 5.12301 5.12715 5.13565 5.14739 5.15738 5.17413 5.19012 5.19478 5.20056 5.23258 5.23474 5.25421 5.25559 5.26148 5.27334 5.27437 5.28219 5.29772 5.31255 5.31636 5.32701 5.33028 5.36481 5.37566 5.38171 5.38985 5.39463 5.42952 5.43483 5.43858 5.44586 5.45773 5.49507 5.51186 5.52417 5.54458 5.58821 5.60286 5.60568 5.61773 5.63348 5.65849 5.66162 5.68361 5.73036 5.76078 5.76717 5.76934 5.77310 5.85456 5.88030 5.88626 5.92649 6.00397 6.01466 6.02381 6.03682 6.07616 6.08830 6.12269 6.13783 6.16648 6.20593 6.21000 6.30147 6.39999 6.61640 6.71527 6.92367 13.00680 13.00806 13.00929 13.00991 13.01073 13.01161 13.01218 13.02540 13.03502 13.18885 13.19865 13.21514 13.25042 13.28188 13.34999 13.57401 22.92397 23.06369 23.08069 23.13085 23.15439 23.19477 23.21281 23.24653 23.25357 23.30939 23.35894 23.36787 23.38340 23.39684 23.42939 23.68198 23.74242 24.01464 24.06034 24.25999 32.90302 32.99547 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 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 -0.171244 -0.129584 0.416761 0.566032 -0.099630 -0.062648 0.194109 0.345752 -0.112936 -0.135733 0.067812 -0.183736 0.017284 0.066783 0.138202 0.066341 0.142546 0.066085 0.137776 0.150044 -0.807534 -0.690278 -0.291337 0.111981 0.213213 0.343654 -0.210943 -0.211346 -0.172582 0.089745 -0.172530 0.088965 -0.103312 0.105755 0.105712 0.120823 0.00000 11.7023 -7.0397 1.7054 13.7626 -214.2935 -101.8648 -141.5411 22.5983 -9.1256 -0.5145 -61.7271 50.7016 11.0254 22.5983 -9.1256 -0.5145 2362.5594 161.7957 163.4111 527.3907 32.2852 126.0744 595.5319 151.3967 66.2383 -8.6286 -30758.3750 -4691.8590 -714.9486 787.8772 -1916.0859 1435.0763 206.9227 -1358.5042 208.1393 -5185.9219 -4472.1517 -1174.0167 97.6236 -484.6079 126.3690 GINC-G4NODEN16 G1JESUS 16-Mar-2023 0 Title 0 1 Version=ES64L-G09RevD.01 HF=-2520.432591 RMSD=6.714e-09 Dipole=4.6040411,-2.7696377,0.6709711 Quadrupole=-45.8925559,37.6954246,8.1971314,16.801277,-6.784634,-0.3824894 PG=C01 [X(C20H13Cu1N2)] 0 -4.003654 -5.177618 -0.135606 0 -2.645711 -5.3391 0.060859 0 -1.805046 -4.202336 0.078464 0 -2.422913 -2.941504 -0.111573 0 -4.519095 -3.877456 -0.315106 0 -0.383625 -4.267209 0.271648 0 -1.618497 -1.742634 -0.102322 0 -0.218221 -1.840785 0.087872 0 0.376615 -3.134853 0.275559 0 0.522972 -0.637714 0.086624 0 1.599627 -0.670863 0.230718 0 -0.13261 0.564308 -0.096965 0 -1.528072 0.562902 -0.274391 0 0.076261 -5.241261 0.415048 0 -4.675663 -6.029404 -0.154404 0 -2.214315 -6.326637 0.201592 0 -5.581298 -3.710385 -0.471606 0 1.451619 -3.191518 0.422772 0 0.405546 1.506177 -0.103523 0 -2.078351 1.48708 -0.417102 0 -2.253716 -0.553331 -0.276942 0 -3.754561 -2.794517 -0.303463 0 -4.28674 -0.5952 -0.48431 0 -5.951882 0.190003 -0.672142 0 -7.063814 0.706441 -0.799407 0 -8.348709 1.310521 -0.942733 0 -8.886715 1.580397 -2.220554 0 -9.119955 1.656695 0.188984 0 -10.140473 2.172838 -2.356895 0 -8.304854 1.320168 -3.100214 0 -10.373294 2.248255 0.044778 0 -8.720146 1.454119 1.178573 0 -10.8917 2.510308 -1.226983 0 -10.533471 2.37261 -3.351009 0 -10.949355 2.505697 0.930474 0 -11.869299 2.972675 -1.336129