Gaussian 09 24-Nov-2025 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 UB3LYP Gen SP #p b3lyp/gen scrf=(smd,solvent=toluene) 5D 7F nosymm empiricaldispersion=gd3 int(acc2e=11,grid=ultrafine) 150.11309999999997 0 2 AuxInfo=1/0/N:6,7,21,17,19,15,16,5,14,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24nC3O1NHC3CCHHHHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;s3;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;/rC:-.1402,-.5326,.0368;-.7849,-1.5859,-.0657;1.2466,-.5103,.1153;1.6801,.3967,.217;-.7912,.7781,.0808;-.0216,2.0635,.1623;-2.2808,.8306,.0361;.6808,2.1812,-.6772;-.6956,2.9252,.1436;.5698,2.1363,1.0888;-2.7142,-.1704,0;-2.679,1.3608,.9147;-2.6259,1.3968,-.843;2.1555,-1.5809,.0918;3.5183,-1.2665,.2535;1.7816,-2.9242,-.0897;4.4848,-2.267,.23;3.8158,-.2295,.4003;2.7641,-3.9146,-.1101;.7375,-3.1727,-.2107;4.1152,-3.602,.0471;5.531,-2,.3562;2.46,-4.9486,-.2525;4.8689,-4.3842,.0287; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3478806.1.iqtc09bis.q/Gau-94057.inp" -scrdir="/scratch/3478806.1.iqtc09bis.q/" mem=3GB nprocshared=8 #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=2,38=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 12 16 14 1 12 12 12 1 1 1 1 1 1 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 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 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 (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= 651 RedAO= T EigKep= 1.27D-06 NBF= 651 NBsUse= 648 1.00D-06 EigRej= 9.78D-07 NBFU= 648 (5D, 7F) 4 8 9 10 11 12 13 18 20 22 23 24 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 14 15 16 17 19 21 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 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 24 24 24 1.00e+00 60 F Grimme-D3 -0.0177693460 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 0 150.11309999999997 AuxInfo=1/0/N:6,7,21,17,19,15,16,5,14,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24nC3O1NHC3CCHHHHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;s3;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;/rC:-.1402,-.5326,.0368;-.7849,-1.5859,-.0657;1.2465,-.5103,.1153;1.6801,.3967,.217;-.7912,.7781,.0808;-.0216,2.0635,.1623;-2.2808,.8305,.0361;.6808,2.1812,-.6772;-.6956,2.9252,.1436;.5698,2.1363,1.0888;-2.7141,-.1704,0;-2.679,1.3608,.9147;-2.6259,1.3968,-.843;2.1555,-1.5809,.0918;3.5183,-1.2665,.2535;1.7816,-2.9242,-.0897;4.4849,-2.267,.23;3.8158,-.2295,.4003;2.7641,-3.9146,-.1101;.7375,-3.1727,-.2107;4.1153,-3.602,.0471;5.531,-2,.3562;2.46,-4.9486,-.2525;4.869,-4.3842,.0287; 0.000000 1.239304 0.000000 1.389115 2.305817 0.000000 2.051720 3.176092 1.010445 0.000000 1.464100 2.368585 2.411120 2.504294 0.000000 2.601765 3.735362 2.869602 2.382636 1.500370 0.000000 2.537754 2.843819 3.774384 3.988684 1.491151 2.576773 0.000000 2.923783 4.088276 2.862231 2.232163 2.170288 1.100871 3.332272 0.000000 3.503728 4.516908 3.946543 3.470236 2.150175 1.094147 2.629081 1.766790 0.000000 2.955266 4.125958 2.899989 2.240301 2.171003 1.101625 3.307429 1.770013 1.765512 0.000000 2.599589 2.393718 3.976920 4.436041 2.145675 3.502334 1.091360 4.185053 3.698420 4.158242 0.000000 3.286507 3.637598 4.421504 4.518642 2.144456 2.849814 1.100799 3.807275 2.641193 3.344609 1.783996 0.000000 3.267338 3.590286 4.421691 4.545964 2.145322 2.870099 1.101192 3.402551 2.652504 3.806792 1.781764 1.758923 0.000000 2.524330 2.944704 1.404626 2.037782 3.774661 4.245718 5.049630 4.113328 5.332560 4.162424 5.070665 5.718673 5.709874 0.000000 3.737626 4.326846 2.398279 2.479214 4.773032 4.860861 6.170392 4.561185 5.944673 4.579314 6.333146 6.763569 6.785776 1.407834 0.000000 3.070667 2.894559 2.480981 3.336595 4.511666 5.309588 5.533214 5.255670 6.356585 5.335336 5.272839 6.266319 6.218064 1.406175 2.425239 0.000000 4.943327 5.321838 3.685911 3.868107 6.093582 6.250286 7.443524 5.922895 7.335093 5.954349 7.501612 8.059187 8.070808 2.432198 1.391351 2.800304 0.000000 3.984178 4.819123 2.600216 2.233132 4.726717 4.476631 6.198746 4.098887 5.510956 4.075211 6.542474 6.706399 6.759184 2.162817 1.088784 3.411666 2.151311 0.000000 4.460345 4.245051 3.734066 4.457528 5.890510 6.600894 6.927385 6.466904 7.669212 6.547186 6.636452 7.649031 7.602670 2.420217 2.777271 1.395253 2.406436 3.866048 0.000000 2.793159 2.203748 2.730161 3.716468 4.246222 5.304013 5.019615 5.374495 6.274029 5.468270 4.579491 5.787171 5.708979 2.153190 3.403181 1.080041 3.880335 4.302498 2.160514 0.000000 5.246942 5.299923 4.218193 4.684965 6.577232 7.016053 7.781832 6.765074 8.109154 6.825232 7.643224 8.458384 8.439430 2.815607 2.419443 2.433969 1.397253 3.404181 1.395667 3.414674 0.000000 5.866622 6.343508 4.542430 4.537937 6.911130 6.883385 8.314913 6.486522 7.941859 6.500690 8.453179 8.888782 8.916916 3.411609 2.144653 3.887248 1.086996 2.465473 3.396789 4.967259 2.160131 0.000000 5.132872 4.676782 4.615931 5.422321 6.593700 7.449841 7.480456 7.360763 8.491883 7.454412 7.047489 8.220765 8.153516 3.398992 3.864443 2.141299 3.394650 4.953220 1.087200 2.474444 2.154714 4.300608 0.000000 6.318756 6.309177 5.304417 5.749926 7.660913 8.093723 8.849423 7.819464 9.187221 7.881857 8.675271 9.526901 9.505423 3.901981 3.405149 3.417248 2.161155 4.302204 2.161030 4.312081 1.086378 2.495962 2.490081 0.000000 2.5342439 0.4724828 0.4003986 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= 727 727 727 727 727 MxSgAt= 24 MxSgA2= 24. 1 open 1 1 1 -518.098886656543 -518.234418465752 -0.135531809210 -518.429631191836 -0.195212726083 -518.477846686501 -0.048215494666 -518.484774370365 -0.006927683864 -518.484998416227 -0.000224045862 -518.485053708965 -0.000055292738 -518.485059836512 -0.000006127547 -518.485063777641 -0.000003941129 -518.485064220689 -0.000000443048 -518.485064346211 -0.000000125523 -518.485064376019 -0.000000029807 -518.485064380253 -0.000000004234 -518.485064381730 -0.000000001477 -518.485064382050 -0.000000000319 -518.485064382176 -0.000000000127 -518.485064382216 -0.000000000040 -518.485064382 17 0.7562 5.155328016175e+02 -2.505607436340e+03 8.217730442698e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1649563 IEndB= 1649563 NGot= 402653184 MDV= 401561222 LenX= 401561222 LenY= 401020262 Requested convergence on RMS density matrix=1.00D-08 within 128 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. 0.7562 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C O N H C C C H H H H H H C C C C H C H C H H H 13 17 14 1 13 13 13 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 -0.03110 0.01263 0.00299 -0.00084 0.05821 -0.02342 -0.02460 0.01649 0.00040 0.01807 0.00039 0.01899 0.02010 -0.00385 0.00153 0.00137 -0.00154 -0.00028 -0.00161 -0.00026 0.00162 0.00012 0.00013 -0.00032 -34.95696 -7.65582 0.96611 -3.75088 65.44136 -26.32787 -27.65202 73.71866 1.79747 80.77371 1.75290 84.89578 89.83838 -4.32743 1.72522 1.54366 -1.72703 -1.25057 -1.81226 -1.15095 1.81800 0.52204 0.56814 -1.44273 -12.47351 -2.73179 0.34473 -1.33841 23.35110 -9.39444 -9.86693 26.30465 0.64138 28.82207 0.62548 30.29293 32.05657 -1.54414 0.61560 0.55082 -0.61625 -0.44624 -0.64666 -0.41069 0.64871 0.18628 0.20272 -0.51480 -11.66039 -2.55371 0.32226 -1.25116 21.82889 -8.78203 -9.22372 24.58990 0.59957 26.94321 0.58470 28.31818 29.96686 -1.44348 0.57547 0.51491 -0.57607 -0.41715 -0.60451 -0.38392 0.60642 0.17413 0.18951 -0.48124 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.001660 -0.305125 -0.063145 0.007009 -0.484013 -0.009492 0.006911 0.002954 -0.007244 0.001336 0.010571 0.009128 0.008331 0.009404 -0.009636 -0.010943 0.005229 0.001508 0.005713 0.000989 -0.012037 0.000483 0.000462 0.000100 0.024293 -0.292580 -0.067107 -0.000376 -0.480046 0.004391 -0.016578 0.003260 0.012930 0.002761 -0.003792 -0.003922 -0.003681 0.007416 -0.011762 -0.010249 0.004904 -0.000054 0.005119 0.002134 -0.012150 0.000289 0.000460 0.000169 -0.022633 0.597705 0.130252 -0.006633 0.964059 0.005101 0.009667 -0.006214 -0.005687 -0.004097 -0.006779 -0.005206 -0.004650 -0.016820 0.021398 0.021192 -0.010133 -0.001454 -0.010832 -0.003123 0.024187 -0.000772 -0.000922 -0.000268 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.006913 0.010888 -0.006035 0.002009 0.001297 0.010335 -0.002216 0.009073 0.000984 0.008205 0.006164 -0.005987 -0.006008 -0.003476 -0.000795 -0.002032 -0.001141 0.000244 -0.001529 -0.002992 -0.000810 -0.000581 -0.001033 -0.002109 0.000399 -0.038208 -0.013421 0.000963 -0.044796 0.000051 -0.000012 -0.005069 -0.000118 0.006480 0.000610 -0.006787 0.007319 0.002032 -0.003280 -0.002863 0.001269 0.000286 0.001316 -0.000149 -0.003545 0.000048 0.000007 -0.000210 0.001467 -0.077802 -0.013757 0.000474 -0.063639 0.000562 -0.001176 -0.003979 0.000660 0.005472 0.000380 0.004008 -0.004315 0.002396 -0.003691 -0.004207 0.001634 0.000141 0.001695 0.000420 -0.004261 0.000069 0.000065 -0.000153 -0.0307 -0.0357 0.9989 0.9699 0.2404 0.0384 -0.2415 0.97 0.0272 -0.0227 -0.0034 0.0261 -3.046 -0.451 3.496 -1.087 -0.161 1.248 -1.016 -0.15 1.166 1 C 13 0.8489 -0.5285 -0.0096 0.5269 0.8445 0.0962 -0.0428 -0.0867 0.9953 -0.3115 -0.2946 0.6061 22.538 21.321 -43.859 8.042 7.608 -15.65 7.518 7.112 -14.63 2 O 17 0.5985 0.7957 0.0933 0.7984 -0.602 0.0129 -0.0664 -0.0667 0.9956 -0.0733 -0.0588 0.1321 -2.825 -2.268 5.094 -1.008 -0.809 1.818 -0.942 -0.757 1.699 3 N 14 -0.0619 -0.0548 0.9966 -0.251 0.9673 0.0376 0.966 0.2478 0.0736 -0.0067 -9.0E-4 0.0076 -3.585 -0.469 4.054 -1.279 -0.167 1.446 -1.196 -0.156 1.352 4 H 1 0.9703 0.2386 0.0405 -0.24 0.9701 0.0352 -0.0308 -0.0439 0.9986 -0.4856 -0.4827 0.9682 -65.158 -64.771 129.929 -23.25 -23.112 46.362 -21.734 -21.605 43.34 5 C 13 0.8823 -0.4705 0.0109 -0.0597 -0.0889 0.9942 0.4668 0.8779 0.1065 -0.015 0.005 0.01 -2.013 0.677 1.336 -0.718 0.242 0.477 -0.672 0.226 0.446 6 C 13 0.0928 0.9947 0.0442 0.9951 -0.0912 -0.0372 0.033 -0.0474 0.9983 -0.0168 0.0071 0.0097 -2.259 0.955 1.305 -0.806 0.341 0.466 -0.754 0.318 0.435 7 C 13 0.4121 -0.0097 0.9111 -0.6091 0.7408 0.2834 0.6776 0.6717 -0.2994 -0.0085 -0.0057 0.0142 -4.516 -3.053 7.569 -1.612 -1.089 2.701 -1.506 -1.018 2.525 8 H 1 0.9943 -0.0514 0.0936 -0.0953 -0.0302 0.995 0.0483 0.9982 0.0349 -0.0073 -0.0057 0.013 -3.898 -3.039 6.937 -1.391 -1.084 2.475 -1.3 -1.014 2.314 9 H 1 -0.5521 -0.0029 0.8338 -0.5465 0.7565 -0.3592 0.6297 0.6539 0.4193 -0.0084 -0.0058 0.0142 -4.486 -3.075 7.561 -1.601 -1.097 2.698 -1.496 -1.026 2.522 10 H 1 0.032 -0.1876 0.9817 -0.3476 0.9188 0.1869 0.9371 0.3473 0.0358 -0.0068 -0.006 0.0129 -3.645 -3.226 6.871 -1.301 -1.151 2.452 -1.216 -1.076 2.292 11 H 1 0.1506 -0.5092 0.8474 0.4908 0.7826 0.383 0.8581 -0.3582 -0.3678 -0.0088 -0.0057 0.0145 -4.706 -3.049 7.756 -1.679 -1.088 2.767 -1.57 -1.017 2.587 12 H 1 -0.1897 0.4935 0.8488 0.5142 0.7864 -0.3423 0.8365 -0.3715 0.4029 -0.0088 -0.0057 0.0145 -4.692 -3.058 7.75 -1.674 -1.091 2.765 -1.565 -1.02 2.585 13 H 1 -0.0896 -0.1087 0.99 0.5931 0.7927 0.1407 0.8001 -0.5998 0.0066 -0.0173 0.0052 0.012 -2.317 0.703 1.614 -0.827 0.251 0.576 -0.773 0.235 0.538 14 C 13 0.3883 0.9114 0.1362 0.9161 -0.3978 0.0498 -0.0996 -0.1054 0.9894 -0.0127 -0.0095 0.0221 -1.698 -1.271 2.968 -0.606 -0.453 1.059 -0.566 -0.424 0.99 15 C 13 0.73 0.6685 0.1419 -0.6789 0.7332 0.0383 -0.0784 -0.1243 0.9891 -0.0134 -0.0086 0.0219 -1.793 -1.152 2.945 -0.64 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0 Title Card Required 0 2 Version=ES64L-G09RevD.01 HF=-518.4850644 S2=0.756191 S2-1=0. 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