%chk=/home/apulgar/almacen/pesticidas/B/diethofencarb/gaussian/water/CONF50/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization diethofencarb CONF50 water 0 1 O -3.9307126818 0.0518510813 -0.1836417177 O 2.7746778634 1.8199561829 -0.1056912236 O 3.7542542414 -0.5514413702 0.1176744726 O -2.7250277688 -1.8492183702 -0.0409360389 N -1.7412161011 0.2139609966 -0.0999839396 C -0.3751299188 -0.0936489569 -0.0398189932 C 1.8686133796 0.8238755160 -0.0512190171 C -5.1826648699 -0.6734464871 -0.1735789361 C 2.4040792541 -0.4738265280 0.0722248472 C 0.4998394731 1.0008387846 -0.1072452382 C 0.1505446897 -1.3683134243 0.0844243801 C 1.5345994557 -1.5430407480 0.1378258291 C -6.1974729299 0.2264426730 -0.8440930143 C -5.5743149102 -1.0231446308 1.2478779508 C -2.7935455924 -0.6374684968 -0.1005938746 C 2.3174439112 3.1618785755 -0.2333885461 C 4.3465500840 -1.8371325804 0.2514553403 C 3.5273247448 4.0614341983 -0.2754534984 C 5.8446243530 -1.6625599448 0.2829602228 H -5.0656710555 -1.5851334972 -0.7632942657 H 0.0829351715 1.9956977284 -0.2035317681 H -0.4754564413 -2.2418335982 0.1445312502 H 1.9097165735 -2.5525792495 0.2343638784 H -1.9618344199 1.1976202248 -0.1701210069 H -6.3428940262 1.1533484527 -0.2873341177 H -7.1570856967 -0.2874789503 -0.8925102762 H -5.9027944771 0.4744809844 -1.8639247280 H -6.5226787819 -1.5607373819 1.2406067133 H -4.8383211941 -1.6633551189 1.7334160117 H -5.7048315728 -0.1238343183 1.8517586612 H 1.6743875751 3.4227883619 0.6133182551 H 1.7251219306 3.2729580086 -1.1473307806 H 4.0548172315 -2.4764498486 -0.5885217875 H 3.9982036244 -2.3195984353 1.1706815963 H 4.1198433881 3.9782233453 0.6357558445 H 4.1659781189 3.8331284447 -1.1289220996 H 3.2025041911 5.0972868993 -0.3691591339 H 6.1606514676 -1.0519899803 1.1288396980 H 6.3173622823 -2.6392275685 0.3823430566 H 6.2141736265 -1.2049347026 -0.6348231960 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/B/diethofencarb/gaussian/water/CONF50/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction diethofencarb CONF50 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/B/diethofencarb/gaussian/water/CONF50/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 diethofencarb CONF50 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/B/diethofencarb/gaussian/water/CONF50/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point diethofencarb CONF50 water 0 1