%chk=/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/water/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization trifluralin CONF3 water 0 1 F -4.2570399351 0.9581405511 -0.5867919422 F -4.1725281957 -0.0261089916 1.3171853380 F -4.1759252502 -1.1898202488 -0.4893639429 O 0.2268940823 -3.2458450462 -0.6986128698 O -0.0371131905 3.4852036266 0.5339376238 O 1.4381891920 -2.5520031872 0.9164942140 O 1.1610982319 2.7171403389 -1.0612180086 N 2.0076312499 0.1907680782 0.0983761926 N 0.5940608906 -2.3881765784 0.0698541212 N 0.3692935105 2.5835407590 -0.1594715884 C 2.8504468482 -0.5486121114 -0.8429657245 C 2.6972332844 1.1868607667 0.9137867657 C 0.6503968779 0.1141442741 0.0610255165 C 2.2776027664 -0.6518997521 -2.2513900484 C 3.7183664827 0.5771944739 1.8691885633 C -0.0723348347 -1.0972159281 -0.0023276177 C -0.1851959250 1.2543525082 0.0590736636 C -2.2097130498 -0.0143894592 0.0287847798 C -1.4523982517 -1.1677668382 -0.0565374108 C -1.5622570635 1.2072984759 0.1032538036 C 3.2701925359 -1.3281137779 -3.1836649056 C 3.0993584384 -0.2105567112 3.0110565602 C -3.7041125510 -0.0709995563 0.0635900233 H 3.1339116049 -1.5350261917 -0.4662661023 H 3.7818684751 0.0163170063 -0.9100476074 H 1.9703526457 1.7249845949 1.5245153244 H 3.1996886459 1.9147332635 0.2705655007 H 2.0452094318 0.3518185258 -2.6144548622 H 1.3407984436 -1.2120429679 -2.2742952188 H 4.2952355340 1.4124503199 2.2741801321 H 4.4339757511 -0.0397200961 1.3204775192 H -1.9280830308 -2.1378834082 -0.1086490381 H -2.1236897595 2.1322212301 0.1203335767 H 3.5125632922 -2.3353746307 -2.8412386030 H 2.8628002510 -1.4128503711 -4.1907396269 H 4.2031747324 -0.7664264104 -3.2498381608 H 2.4232060267 0.4142003658 3.5971698234 H 2.5321711488 -1.0695705861 2.6583532840 H 3.8692871890 -0.5842453378 3.6866342074 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/water/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction trifluralin CONF3 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/water/CONF3/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 trifluralin CONF3 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/water/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point trifluralin CONF3 water 0 1