%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization CONF6 octanol 0 1 O 3.0814515801 -2.5146038308 0.2331617525 O -0.8211653819 2.5518407010 -0.8250451270 O -1.0821751195 2.5232051498 1.3985760895 N 1.0365060198 0.3774589162 0.3147759683 N 0.8808656219 -1.8455238871 0.1104657792 N -1.8396599624 -1.6831445244 -0.0895627944 C 2.3929415743 -0.1467413460 0.3803403598 C 3.2626939156 0.4087251743 -0.7709896934 C 2.2247368961 -1.6589192079 0.2332598599 C 2.9916404436 0.1448178225 1.7557248187 C 2.7045873369 0.0468761788 -2.1435921497 C 3.4578223170 1.9158890756 -0.6654008550 C 0.2567987169 -0.6153979832 0.1668420831 C -1.2023517859 -0.5302820104 0.0570327379 C -1.8709526952 0.6901747801 0.1114334829 C -3.2528539191 0.6779740185 0.0106306516 C -3.9313552285 -0.5244818251 -0.1484332223 C -3.1574398806 -1.6804740709 -0.1901968426 C -1.1847330798 2.0027137956 0.3194936114 C -5.4181839159 -0.5752168449 -0.2816235057 H 4.2404653135 -0.0730680280 -0.6639013530 H 4.0254790429 -0.1988063598 1.8047724488 H 2.9724734979 1.2126379834 1.9669506440 H 2.4291255316 -0.3564607578 2.5446815133 H 1.7262888652 0.4992527238 -2.3150742852 H 3.3714619450 0.4149209887 -2.9247987101 H 2.6111455650 -1.0300582003 -2.2940449767 H 4.0748101480 2.2692834267 -1.4932225905 H 3.9611086825 2.2110128800 0.2552012845 H 2.5056516347 2.4461290416 -0.7149551154 H 0.4048816199 -2.7308306919 0.0071284049 H -3.8074141676 1.6084283309 0.0543700548 H -3.6334337574 -2.6481262028 -0.3073315724 H -5.7926360934 -1.5928487075 -0.1809388888 H -5.9053929938 0.0424340299 0.4730631742 H -5.7328649790 -0.2006199501 -1.2573885170 H -0.4057319864 3.4161076142 -0.6677929404 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction CONF6 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum CONF6 octanol 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point CONF6 octanol 0 1