%chk=/home/apulgar/almacen/pesticidas/G2-G4/fenpyrazamine/gaussian/water/CONF22/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization fenpyrazamine CONF22 water 0 1 S 2.9583866915 0.0452444293 1.3193483222 O -1.2198071759 -2.2435360785 0.6635572764 O 2.2330130842 2.1323790353 -0.1226915625 N 0.6501695405 -0.9811627638 0.1612030748 N 0.8298201942 0.3507313047 -0.2236267522 N -0.5371055100 2.2675622195 -0.5651582870 C 1.3518447328 -1.9376010014 -0.7423383505 C -1.3837032783 0.0783916754 0.0872666693 C -0.7369075810 -1.1603197574 0.3490408332 C -0.4119423946 0.9850578729 -0.2592028203 C -2.8259684334 0.3431612589 0.1763492096 C 0.6107758700 -2.1586208040 -2.0521590281 C 1.6717087279 -3.2318707122 -0.0185556652 C -3.7342031732 -0.2741773586 -0.6979359035 C 1.9737757258 1.0049640809 0.2199469634 C -3.2968332064 1.2422255247 1.1340734624 C -5.0901543881 0.0165450954 -0.5624765066 C -3.2762216053 -1.2197618429 -1.7674449926 C -4.6484756294 1.5291676471 1.2480614835 C -5.5497713863 0.9069118795 0.3971984453 C 4.3723974869 1.1583710723 1.4891328406 C 5.3074450214 1.2154089829 0.3241591091 C 5.2493075918 0.5146066550 -0.7992906308 H 2.3033061120 -1.4564869247 -0.9718901792 H 1.2478100134 -2.7236925234 -2.7331659466 H -0.3087047225 -2.7276951159 -1.9150335040 H 0.3659330676 -1.2160630305 -2.5442379284 H 2.1764056459 -3.0400250960 0.9280379115 H 2.3437707972 -3.8252457872 -0.6386083116 H 0.7869115257 -3.8340107157 0.1761516257 H -2.5903374861 1.7139157846 1.8067623952 H -1.4344844525 2.7094468984 -0.4472215089 H 0.2569497692 2.8456550551 -0.7794840870 H -5.7984050560 -0.4559753681 -1.2326619894 H -3.0545020165 -2.2086941265 -1.3635631403 H -4.0456577644 -1.3474382417 -2.5278359863 H -2.3712370467 -0.8641567743 -2.2612501738 H -4.9932975847 2.2280676254 1.9986983332 H -6.6087665952 1.1164342173 0.4751944266 H 4.0211465803 2.1566200022 1.7538082192 H 4.9033399192 0.7890993850 2.3709130457 H 6.1172227546 1.9254605480 0.4622496084 H 6.0004770327 0.6459756621 -1.5665667715 H 4.4711996240 -0.2112758440 -1.0038203262 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G2-G4/fenpyrazamine/gaussian/water/CONF22/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 CONF22 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G2-G4/fenpyrazamine/gaussian/water/CONF22/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 CONF22 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G2-G4/fenpyrazamine/gaussian/water/CONF22/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point fenpyrazamine CONF22 water 0 1