%chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization pyrifenox_E CONF4 water 0 1 Cl 0.1557300032 0.3757818107 1.9269558888 Cl -4.5360489058 -1.7225183371 0.4459620875 O 3.4183221995 -1.1622752009 -0.2766584865 N 2.1226963764 -1.4538420423 0.0316448615 N 2.0344430758 3.4085617099 0.1512533364 C 1.5647934463 0.2006396391 -1.7448174984 C 1.2778624660 -0.8164750753 -0.6736347867 C -0.1505747528 -1.0532670177 -0.3574383833 C 1.2704042346 1.5646235067 -1.1818023270 C -0.7561253256 -0.5504796593 0.7909697147 C -0.9465703355 -1.7494733248 -1.2621583705 C 0.0196059563 2.1555899534 -1.2941890907 C 2.2352219538 2.2401556382 -0.4424562736 C -2.1043487584 -0.7501247880 1.0481719988 C -2.2926625815 -1.9689532340 -1.0286765187 C -2.8565199927 -1.4649828085 0.1321503020 C -0.2075371389 3.3724576324 -0.6713970070 C 0.8274426016 3.9548148797 0.0400503863 C 4.2953257455 -1.8675281825 0.5820180591 H 2.5946659488 0.1393467992 -2.0907367668 H 0.9195041259 0.0034724743 -2.6033134860 H -0.5014807416 -2.1358080689 -2.1699537238 H -0.7677572161 1.6729609818 -1.8602538764 H 3.2236837748 1.8069745857 -0.3291808306 H -2.5572348172 -0.3497303967 1.9442478368 H -2.8875319553 -2.5212503097 -1.7420029440 H -1.1687658678 3.8630525699 -0.7348383971 H 0.6793561257 4.9062051908 0.5368566487 H 4.1441221467 -1.5948726389 1.6283932792 H 5.3025437336 -1.5807224974 0.2862426500 H 4.1897181235 -2.9491324190 0.4742927839 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction pyrifenox_E CONF4 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF4/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 pyrifenox_E CONF4 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point pyrifenox_E CONF4 water 0 1