%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Tetramethrin_RR CONF16 octanol 0 1 O -0.5955735741 1.7860335133 1.2025563475 O -0.3012030033 -0.3972314948 1.5854380057 O 2.7067316597 -0.0005717668 2.2384799847 O 1.2397307640 2.7281813500 -1.0899610063 N 1.7199774924 1.5386995432 0.8241924074 C -2.3459849012 -0.2328211792 -0.9104101362 C -2.8894888169 -0.9915829573 0.2704187438 C -2.2826017265 0.3724911533 0.4813604782 C -1.0831484665 -0.7361724262 -1.5665516259 C -3.2935528361 0.4233206387 -1.8843043665 C -4.3368094172 -1.1825041555 0.4893207725 C -0.9774850133 0.5037921900 1.1559318050 C -4.9511279528 -2.3208141913 0.8290916084 C 0.7109186391 2.0829416736 1.6761085091 C -6.4374726641 -2.3576381166 1.0255265894 C -4.2669647864 -3.6371659416 1.0397767320 C 3.3038746604 0.1446477223 -0.0997964632 C 2.8890131513 0.9555164169 -1.0735696259 C 4.3213799668 -0.9232944522 -0.2548631724 C 3.3840624578 0.9367895887 -2.4714871792 C 4.5455670418 -1.1974001461 -1.7433029097 C 4.6587261510 0.0942601661 -2.5524131500 C 2.5775415981 0.4907085883 1.1483202839 C 1.8578770755 1.8663266050 -0.5189973383 H -2.2562354146 -1.8119570988 0.5905636417 H -2.9620807104 1.2022801411 0.6478571069 H -0.4241672149 -1.2680713472 -0.8817877646 H -1.3347461365 -1.4272649583 -2.3736902177 H -0.5173460410 0.0882090995 -2.0074902937 H -4.1641557949 0.8654441867 -1.4016250960 H -2.7855405043 1.2198150180 -2.4318063661 H -3.6537968537 -0.3021221417 -2.6169478478 H -4.9558895976 -0.2982348158 0.3671279090 H 0.8701684625 1.7147373696 2.6895295127 H 0.7631901524 3.1690157068 1.6842813636 H -6.6919599840 -2.6697285248 2.0421669486 H -6.9027992827 -1.3883049184 0.8459839603 H -6.9049891016 -3.0841439532 0.3551825540 H -4.5065323076 -4.0420249606 2.0259841881 H -4.6222235588 -4.3723170659 0.3130267812 H -3.1834041738 -3.5922496874 0.9560076234 H 5.2529133978 -0.6095523898 0.2275360542 H 4.0041027526 -1.8297867268 0.2661442490 H 2.6049264222 0.5268689961 -3.1226855158 H 3.5652344000 1.9543862090 -2.8257656700 H 5.4463446319 -1.7991739189 -1.8724746062 H 3.7130329337 -1.7939944872 -2.1274157614 H 4.8781161165 -0.1360383313 -3.5959624914 H 5.5022184578 0.6817971357 -2.1786676989 --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 Tetramethrin_RR CONF16 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 Tetramethrin_RR CONF16 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 Tetramethrin_RR CONF16 octanol 0 1