%chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF10/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization metconazole_trans CONF10 water 0 1 Cl 5.0422388308 2.6829773167 1.3709355829 O -2.7053144981 -1.5315070915 1.0584176020 N -0.9209143540 -2.6002595028 -1.0330841453 N -0.7643673830 -3.3115425285 0.0883121642 N 0.9565247092 -3.6677212639 -1.2973020856 C -2.2813921944 -0.7681940648 -0.0577423660 C -3.3972809963 0.2985646188 -0.3359627990 C -1.0428800813 0.0498293095 0.3738566586 C -2.9287363281 1.5420496301 0.4706170288 C -1.6826199391 1.1249137624 1.2527352721 C -2.0545263945 -1.7170276999 -1.2401504050 C -0.2148874860 0.6700519432 -0.7644624242 C -4.7754678229 -0.1736898088 0.1306578200 C -3.5239166137 0.6587966930 -1.8195978189 C 1.1012056338 1.1879669866 -0.2586767398 C 0.1130082545 -2.8208622544 -1.8425615449 C 1.3159660604 2.5453202423 -0.0426407754 C 2.1357349315 0.3026751262 0.0394750713 C 2.5224041384 3.0150789082 0.4586614227 C 3.3481227163 0.7502948656 0.5387601417 C 0.3727516908 -3.9293810584 -0.1159850850 C 3.5294730622 2.1096444852 0.7462355325 H -0.3722874937 -0.5921088026 0.9546958534 H -3.7161862316 1.9194910077 1.1252352790 H -2.6849134974 2.3591308717 -0.2134854741 H -1.0129092874 1.9627177089 1.4548593594 H -1.9561503768 0.7020242641 2.2198672824 H -1.8557449774 -1.1861689620 -2.1676331699 H -2.9491091093 -2.3221999547 -1.4019732431 H -0.7603236943 1.4834456453 -1.2465045323 H -0.0160950772 -0.0654962461 -1.5465447729 H -5.5243356768 0.5718170214 -0.1444006532 H -5.0691576259 -1.1134651649 -0.3420255853 H -4.8337753735 -0.3055888693 1.2097733929 H -2.5833873971 0.9773431936 -2.2705235423 H -3.9178107241 -0.1668076693 -2.4159079486 H -4.2225672030 1.4901104592 -1.9289007043 H -2.0399939597 -2.2196282369 1.2099929997 H 0.2068906884 -2.3613758839 -2.8139541062 H 0.5321488351 3.2570623328 -0.2714042923 H 1.9997807894 -0.7608665239 -0.1236733552 H 2.6692322784 4.0743223290 0.6199501438 H 4.1399944503 0.0478378445 0.7602924525 H 0.7927022943 -4.5980551993 0.6185487776 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF10/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction metconazole_trans CONF10 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF10/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 metconazole_trans CONF10 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF10/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point metconazole_trans CONF10 water 0 1