%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Etoxazole CONF40 water 0 1 F 3.9973983011 -0.4347431186 -2.2530758736 F 3.2562778362 0.8512133610 2.1769955041 O 2.1297060912 -1.4660597842 0.9016207259 O -2.3053741492 -2.0721448174 -1.2056931110 N 1.3156728794 -0.2775702992 -0.8242993939 C -4.6881666580 1.7097378514 0.8813504121 C -3.3896821065 0.9813616999 0.5489805355 C 0.2306949541 -1.1848098156 -0.4538737606 C -1.0334004149 -0.4340929968 -0.1218361795 C -4.4451097347 2.9744362346 1.7027657570 C -5.6008760419 0.7812677602 1.6905621917 C -5.3949815914 2.1075831692 -0.4197574619 C -3.4445767209 -0.2060372246 -0.1856508209 C -2.2923769575 -0.9110723166 -0.5134945676 C -2.1410453365 1.4425513384 0.9472454229 C 0.7980704332 -1.9856409316 0.7401308277 C -0.9896149749 0.7392555695 0.6122212171 C 2.2764058593 -0.5131685184 -0.0336336818 C 3.5722659789 0.1811755100 -0.0363081732 C -3.5327584408 -2.5592566802 -1.7353007707 C 4.3885925832 0.2197172754 -1.1586361916 C 4.0325366885 0.8506502919 1.0903991152 C -3.2320383547 -3.8027678143 -2.5334007316 C 5.5977301057 0.8836561430 -1.1773494891 C 5.2295331317 1.5330461322 1.1195392134 C 6.0084868633 1.5413952315 -0.0281801042 H 0.0469830293 -1.8497453248 -1.2968260729 H -5.3984540222 3.4590437918 1.9197855183 H -3.8257546254 3.6992307810 1.1714458099 H -3.9657619507 2.7576330780 2.6590801622 H -5.1276809166 0.4785458683 2.6265660570 H -5.8612182221 -0.1239356694 1.1401537249 H -6.5339721430 1.2912869662 1.9394080452 H -4.7682442447 2.7642591311 -1.0260099144 H -6.3213625875 2.6425004577 -0.2000127855 H -5.6556547978 1.2400455613 -1.0277506391 H -4.4090919649 -0.5827563670 -0.4995855096 H -2.0411766989 2.3534090249 1.5204578981 H 0.2472719166 -1.8295051818 1.6678236423 H 0.8634782448 -3.0546454989 0.5420472589 H -0.0307573878 1.1264690741 0.9367162611 H -4.2326555338 -2.7853353876 -0.9246179226 H -3.9970096097 -1.7992830283 -2.3719962870 H -2.5566369881 -3.5930723086 -3.3632000004 H -4.1587219956 -4.1963108476 -2.9502863329 H -2.7892111892 -4.5816393701 -1.9121844925 H 6.2046835359 0.8827701411 -2.0720299309 H 5.5428431319 2.0493846442 2.0163869018 H 6.9508425197 2.0710455492 -0.0273582163 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Etoxazole CONF40 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum Etoxazole CONF40 water 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Etoxazole CONF40 water 0 1