%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Rotenone CONF8 octanol 0 1 O 0.7849740230 0.8237189501 -1.2677458073 O -1.5701819887 2.2401519458 -1.4777501298 O 4.0056715771 -0.6129127957 1.6683384377 O -0.7094394646 -2.9158567455 -1.8602170181 O -4.4049166625 -1.3395712244 1.5605508344 O -4.6898763000 1.1951656218 1.9388706206 C -1.0664607570 -0.5611745299 -2.0412430218 C -0.0858520047 0.5557780997 -2.3629147491 C 1.3223642251 -0.2164353524 -0.6199712712 C -2.0414639515 -0.0795787930 -0.9866149916 C -0.3173901692 -1.7977623918 -1.5841676139 C -0.8437584476 1.8341515971 -2.6202460200 C 2.3865209798 0.0375076679 0.2214549196 C 0.8577639180 -1.5357697639 -0.7635398303 C 3.0835774654 1.3116809934 0.5695287446 C 4.2218204646 0.8125331899 1.4939081652 C 2.9866117259 -1.0073384326 0.8995744785 C -2.2235556227 1.2775581676 -0.7800424742 C 1.5005538471 -2.5676541141 -0.0649935260 C -2.7821809432 -0.9743174096 -0.2029475042 C 2.5673188654 -2.3306005755 0.7749758114 C 5.5958052111 1.0350080394 0.9287663244 C -3.1090900383 1.7386083325 0.1973083764 C -3.6620644535 -0.5387711189 0.7652080921 C -3.8226253190 0.8471160637 0.9732619904 C 5.9398683915 0.3144886282 -0.3378666698 C 6.4291915429 1.8755293349 1.5348992363 C -4.2534390743 -2.7355797798 1.4214146807 C -4.8556116746 2.5678627152 2.2306699382 H -1.5984762028 -0.8150296669 -2.9631389804 H 0.5093715390 0.2988166039 -3.2462382064 H -0.1653317666 2.6525291019 -2.8624824558 H -1.5108131887 1.6845448084 -3.4757211204 H 3.4691418808 1.8355787314 -0.3076072828 H 2.4307830837 2.0094891204 1.0964600691 H 4.1496622379 1.2657861939 2.4835915596 H 1.1333210802 -3.5792713933 -0.1818767148 H -2.6572957906 -2.0359796395 -0.3693127838 H 3.0530056314 -3.1322017537 1.3146109171 H -3.2157106434 2.8077761994 0.3291416279 H 5.9505441662 -0.7672040037 -0.1925483129 H 5.2180430765 0.5196440670 -1.1319941019 H 6.9236107648 0.6075688731 -0.7023074552 H 7.4071948762 2.0998638411 1.1269815811 H 6.1610353905 2.3787700452 2.4564395641 H -3.2329826248 -3.0628441463 1.6411891957 H -4.5279003649 -3.0835249788 0.4215720827 H -4.9271299504 -3.1926774435 2.1430155100 H -5.5714269430 2.6242916276 3.0481107456 H -5.2552955347 3.1244672943 1.3786320593 H -3.9204550179 3.0339569600 2.5528962099 --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 Rotenone CONF8 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 Rotenone CONF8 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 Rotenone CONF8 octanol 0 1