%chk=/home/mleiferm/archivo/herbicides/group12/diflufenican/gaussian/octanol/CONF12/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization CONF12 octanol 0 1 H -1.5098918309 -0.3246316524 1.5245740701 C -1.6524590624 -0.3657603624 0.4510406461 C -1.7706758710 -1.5758960889 -0.2204419076 C -1.7157289388 -2.8357616651 0.5860005721 C -1.9263973720 -1.6096619263 -1.5987040088 C -1.9908749821 -0.4143858466 -2.2989841459 C -1.8995318928 0.8036064697 -1.6452002187 H -1.9800588038 1.7249148364 -2.2087753520 C -1.7169149827 0.8157654837 -0.2684535906 O -1.6399385370 1.9752858910 0.4549590006 F -2.6168194536 -2.8207137265 1.5775902613 F -0.5173143808 -3.0067565374 1.1622044098 F -1.9578728945 -3.9265055159 -0.1446061033 H -2.1267135391 -0.4308767002 -3.3718179071 H 1.5358950106 4.3330376340 -1.7896471183 C 0.6009882999 4.2955474187 -1.2449773991 C 0.1555605160 3.0872786521 -0.7254102056 C -1.0785414943 3.0972437095 -0.0682566515 N -1.7826346671 4.1851211220 0.1360817992 C -1.3143702039 5.3407778856 -0.3184693781 H -1.9169097426 6.2168628922 -0.1097329976 C -0.1355043036 5.4482342693 -1.0344299024 H 0.1976316194 6.4048806501 -1.4107222929 H -2.0061731595 -2.5454416766 -2.1338030423 C 0.9813940699 1.8643962961 -0.9579790947 O 1.3933179311 1.5960860173 -2.0714915007 N 1.2357284230 1.1397682675 0.1560293042 F 3.4459107725 -3.8700727948 0.7917672806 C 2.9164248251 -2.6537978202 0.6106048986 C 2.6588859975 -2.2081742589 -0.6676134327 H 2.8800756878 -2.8313254594 -1.5237624455 C 2.1107994649 -0.9472492433 -0.8514532795 H 1.9119724742 -0.6151469820 -1.8568119197 C 1.8211139978 -0.1256016781 0.2365290086 C 2.1000891544 -0.6322522935 1.5049992150 F 1.8140144884 0.1336305155 2.5689882301 C 2.6430064224 -1.8781420246 1.7197501808 H 2.8433314873 -2.2284531717 2.7244929478 H 0.9365610301 1.5418829824 1.0334411961 --Link1-- %oldchk=/home/mleiferm/archivo/herbicides/group12/diflufenican/gaussian/octanol/CONF12/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 CONF12 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/mleiferm/archivo/herbicides/group12/diflufenican/gaussian/octanol/CONF12/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 CONF12 octanol 0 1 --Link1-- %oldchk=/home/mleiferm/archivo/herbicides/group12/diflufenican/gaussian/octanol/CONF12/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point CONF12 octanol 0 1