%chk=/home/apulgar/almacen/pesticidas/G2-G4/fenpyrazamine/gaussian/water/CONF17/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization fenpyrazamine CONF17 water 0 1 S 2.9740794677 0.1134953922 1.3121136585 O -1.2989975258 -2.1330494980 1.1360687873 O 2.2518231254 1.9420289994 -0.4486885172 N 0.5999604475 -1.0271695751 0.4154129961 N 0.8033643023 0.2131371463 -0.1949938582 N -0.5111710384 2.0854930435 -0.8355219390 C 1.2562707513 -2.1400639761 -0.3285857903 C -1.4160355936 0.0409484222 0.1373551174 C -0.7910523561 -1.1369455470 0.6351204303 C -0.4233513382 0.8562061802 -0.3532712884 C -2.8623597359 0.2771913919 0.1689056276 C 0.4950376702 -2.5261389784 -1.5875210548 C 1.5333658357 -3.3200110356 0.5847041675 C -3.6065470480 0.5052777249 -0.9999517161 C 1.9764160542 0.8991446661 0.0923152376 C -3.5217505052 0.2177109075 1.3998517659 C -4.9827313989 0.7020516690 -0.8859153756 C -2.9723406901 0.5256836573 -2.3593379060 C -4.8912263260 0.3990248931 1.4915532901 C -5.6255562295 0.6513796452 0.3407165531 C 4.4734095561 1.1435102097 1.1926941423 C 5.2635874295 0.8364603548 -0.0324076344 C 5.5516599379 1.7268723695 -0.9733290650 H 2.2244294942 -1.7400461476 -0.6303593432 H 0.3103401404 -1.6623819158 -2.2283755391 H 1.0884086103 -3.2360528800 -2.1639377367 H -0.4603547313 -3.0018377477 -1.3643898981 H 0.6310529161 -3.8582517785 0.8666207156 H 2.0468918993 -3.0039931268 1.4927225246 H 2.1848094595 -4.0215775263 0.0634888355 H -2.9457856727 0.0385217855 2.2991774589 H -1.4057350119 2.5484580245 -0.8371793384 H 0.2830568035 2.5735318449 -1.2129401197 H -5.5617990134 0.8824196353 -1.7839152691 H -3.6973837178 0.2559915390 -3.1264665409 H -2.5916919597 1.5161901681 -2.6174912920 H -2.1347643944 -0.1693897605 -2.4294945043 H -5.3816017831 0.3463073626 2.4546872839 H -6.6962322878 0.7996360794 0.3964843028 H 4.2088493845 2.1969137903 1.2727165016 H 5.0314129009 0.8754173347 2.0926571568 H 5.6200308251 -0.1841908917 -0.1243062140 H 6.1453045539 1.4564889738 -1.8368090328 H 5.2132177939 2.7538175495 -0.9144118549 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G2-G4/fenpyrazamine/gaussian/water/CONF17/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction fenpyrazamine CONF17 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G2-G4/fenpyrazamine/gaussian/water/CONF17/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum fenpyrazamine CONF17 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G2-G4/fenpyrazamine/gaussian/water/CONF17/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point fenpyrazamine CONF17 water 0 1