%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Acequinocyl CONF52 octanol 0 1 O 1.4656553245 -1.8229191636 -1.8347105151 O 2.4754923530 2.5361433745 -0.4399047262 O -0.9412226132 -0.9242999542 -2.5141816234 O 0.0846142702 -2.6278633345 -0.2700155757 C 1.6693275202 -0.0330868316 3.4360867181 C 0.3777317614 -0.0904716039 2.6256351726 C 2.6670562615 -1.1431904819 3.0982079730 C -0.7039320241 0.8404331749 3.1616586959 C 2.9391725184 -1.3156514931 1.6066562058 C -1.9009259024 1.0121480227 2.2290299213 C 3.6049734097 -0.1127957457 0.9469593464 C -2.5764536729 -0.2940076971 1.8237358315 C 3.4272653864 -0.0850087257 -0.5792554706 C -3.8868693622 -0.0745038501 1.0768765734 C 2.0373666060 0.2980149445 -0.9823169252 C -4.5642007858 -1.3581067325 0.6036369344 C 1.1380452762 -0.5391765990 -1.5167200187 C 1.6473613290 1.7220318682 -0.7895927505 C 0.2411708319 2.1255122279 -1.0237574024 C -0.6673520850 1.2278740990 -1.5849780494 C -3.8000053571 -2.0999319942 -0.4840708134 C -0.2319373030 -0.1372650978 -1.9256386103 C -0.1702417733 3.4117497403 -0.6992860094 C -1.9777237276 1.6202349155 -1.8265794895 C -1.4831253847 3.7947378061 -0.9275042492 C -2.3847039679 2.9020395059 -1.4908352708 C 0.7894017364 -2.8266735994 -1.2192241172 C 1.0497838292 -4.1357809178 -1.8769408854 H 1.4324010483 -0.0975278729 4.5031126939 H 2.1319407080 0.9494457210 3.2986304942 H 0.0048675369 -1.1198302466 2.6070061211 H 0.5863300362 0.1690800608 1.5821441493 H 2.2807327275 -2.0907727780 3.4861876700 H 3.6055727338 -0.9595035948 3.6313011436 H -1.0489868690 0.4689359999 4.1329215636 H -0.2674386885 1.8262388952 3.3555702999 H 3.5639372972 -2.2002269205 1.4514832951 H 1.9929706083 -1.5369446641 1.1105119075 H -2.6345081115 1.6640749468 2.7152138886 H -1.5809619255 1.5437348907 1.3254778966 H 4.6755287537 -0.1211300745 1.1662980177 H 3.2253401066 0.8171862456 1.3736038846 H -2.7713023527 -0.8998744380 2.7165390884 H -1.8897028389 -0.8794925752 1.2059836147 H 3.6900581221 -1.0570417227 -0.9973823150 H 4.1228376295 0.6367595874 -1.0124576233 H -4.5760450146 0.4726920762 1.7284332261 H -3.7114436059 0.5764221133 0.2128208478 H -5.5614898056 -1.1127749515 0.2273657749 H -4.7215784537 -2.0224474009 1.4594489467 H -4.3530020198 -2.9781115449 -0.8225188776 H -3.6370680451 -1.4636544180 -1.3566179083 H -2.8241675210 -2.4476644444 -0.1435175511 H 0.5282053505 4.1150948262 -0.2663766093 H -2.6821220373 0.9289040885 -2.2691954411 H -1.8032157647 4.7946950499 -0.6663757827 H -3.4074107418 3.2058605305 -1.6703375276 H 0.7526935782 -4.9520939581 -1.2243739050 H 2.0967443071 -4.2476226832 -2.1547865078 H 0.4583670163 -4.1922909232 -2.7938322024 --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 Acequinocyl CONF52 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 Acequinocyl CONF52 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 Acequinocyl CONF52 octanol 0 1