%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/pydiflumetofen/octanol/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization pydiflumetofen CONF3 octanol 0 1 Cl -0.2924310164 -1.3405284273 2.6755281409 Cl -3.6467224685 -0.9093068074 -1.5675595172 Cl -2.7162385627 3.2835827394 1.6010021135 F 2.3628674160 1.4685011194 -3.0902505888 F 2.7047578582 3.3375763927 -2.0119445878 O 1.3570089639 -2.5050730072 0.1522512002 O 0.0500045182 0.0411485364 -1.8091110283 N 0.5753478926 -1.8881908510 -0.7882561407 N 3.3494087813 0.9560389832 1.0388994627 N 3.2509630921 1.8706711814 0.0808300814 C -0.6871135073 -2.5540791748 -1.0742060940 C -1.6528501392 -2.4692113113 0.1231924317 C -0.4945251134 -3.9984664341 -1.5036737713 C -1.9471419922 -1.0579704200 0.5366970472 C 0.7633885256 -0.5590287277 -1.0175155448 C 1.8571799117 0.1494482421 -0.3365077058 C -1.3475931301 -0.4435985365 1.6368034153 C -2.8163392603 -0.2490477852 -0.1993360564 C 2.3507972170 1.4074179647 -0.7552654403 C 2.5471199538 -0.0934278836 0.8379846998 C -1.5670124367 0.8824367047 1.9779421214 C -3.0689550045 1.0755504047 0.1060489519 C 1.9976671246 2.1782952041 -1.9822166679 C -2.4266432760 1.6302568705 1.1982498802 C 2.4997208726 -3.1227372880 -0.4325044909 C 4.2526161058 1.1520074098 2.1504954759 H -1.1136088732 -2.0099070713 -1.9143650659 H -1.2455360422 -3.0373539376 0.9587359792 H -2.5802763126 -2.9710457783 -0.1579213094 H -0.0971798770 -4.6244451887 -0.7041165225 H 0.1637893394 -4.0719465073 -2.3691790529 H -1.4591476102 -4.4161960783 -1.7931142392 H 2.5137162319 -0.9053108997 1.5423905890 H -1.0771718609 1.3168594624 2.8378111443 H -3.7495001197 1.6609568701 -0.4958203588 H 0.9395582929 2.4187950502 -2.0633410207 H 2.2274646976 -3.9147714683 -1.1318766294 H 3.1394830834 -2.4001077203 -0.9439056850 H 3.0551249186 -3.5600769088 0.3959036267 H 4.9922789064 0.3548617434 2.1861019495 H 4.7603635729 2.1016495169 2.0157436627 H 3.7033436105 1.1735715678 3.0897094096 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/pydiflumetofen/octanol/CONF3/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 pydiflumetofen CONF3 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/pydiflumetofen/octanol/CONF3/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 pydiflumetofen CONF3 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/pydiflumetofen/octanol/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point pydiflumetofen CONF3 octanol 0 1