%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Halfenprox CONF156 octanol 0 1 Br 1.6387289256 -0.4255674966 -2.2474129274 F 3.2849245227 -2.5502998683 -2.2423515943 F 3.1961436491 -1.5252883540 -0.3617867371 O -3.2571218736 0.4787544795 0.5647479941 O 1.5749940074 -2.9039567205 -0.9995306204 O 1.1232660712 2.8467316352 -0.0493087814 C -3.3724424558 -1.6884193953 1.5666684077 C -4.0631286947 -0.6679354907 0.6552305885 C -2.0251875285 -2.0304972766 0.9390773093 C -4.2658202166 -2.9304467361 1.6486225192 C -3.2347639488 -1.1093397726 2.9751905951 C -0.8121304673 -1.6480957439 1.5043597778 C -1.9781053486 -2.7075826766 -0.2814689838 C -3.5166372790 1.2985949618 -0.5444389750 C 0.4045953034 -1.9150170981 0.8873826691 C -0.7794540298 -2.9767861162 -0.9182080625 C 0.4051748119 -2.5689977985 -0.3302111266 C -2.4750790098 2.3812392169 -0.5942868799 C -1.1500909938 2.0842556422 -0.2889974488 C -2.8207091102 3.6781467934 -0.9573603598 C -0.1950557477 3.0903571589 -0.3176693038 C -1.8505643723 4.6687398081 -1.0132069738 C -0.5352297248 4.3860429204 -0.6804340167 C 2.4532950578 -1.9741424813 -1.3809724874 C 1.5045348518 2.0963450539 1.0249609227 C 0.7430945411 1.9689434809 2.1817028177 C 2.7549047875 1.4963862520 0.9380457857 C 1.2396481959 1.2221184691 3.2417277724 C 3.2417567469 0.7643028461 2.0094130625 C 2.4853962791 0.6151162269 3.1643536001 H -4.2266101384 -1.1087161968 -0.3380372545 H -5.0550512620 -0.4190994280 1.0599751306 H -3.8040280117 -3.7030586269 2.2650476448 H -5.2264569562 -2.6784010760 2.1021804233 H -4.4754236145 -3.3667537192 0.6712685993 H -2.7623536805 -1.8226876706 3.6530500965 H -4.2242121803 -0.8852345894 3.3782051508 H -2.6560554881 -0.1863000791 3.0085994253 H -0.7866240904 -1.1275068867 2.4514776558 H -2.8917731394 -3.0262027143 -0.7668579209 H -3.4856303724 0.7092069640 -1.4725563543 H -4.5179218532 1.7466984440 -0.4924474414 H 1.3219258908 -1.6141194864 1.3754583235 H -0.7662792823 -3.4974274961 -1.8672604468 H -0.8655696657 1.0741784801 -0.0206559637 H -3.8511993143 3.9176828380 -1.1898957258 H -2.1239033433 5.6772680045 -1.2952799838 H 0.2217457977 5.1600702619 -0.7012453053 H -0.2246321751 2.4450337212 2.2714669969 H 3.3435350181 1.6122166612 0.0372812399 H 0.6426335090 1.1246717424 4.1395637545 H 4.2185016942 0.3036821842 1.9362431119 H 2.8646225416 0.0363206209 3.9962853453 --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 Halfenprox CONF156 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 Halfenprox CONF156 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 Halfenprox CONF156 octanol 0 1