%chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF45/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization tetraconazole CONF45 water 0 1 Cl -2.3660340941 -0.7179426017 -2.3888603061 Cl -3.1417906354 3.7425608501 0.4324484157 F 4.3314237878 -0.2058679165 -1.0998000255 F 3.1002739122 1.5630889664 -0.9650673995 F 4.4847868995 -0.3106676331 1.6543458255 F 3.2410352359 1.4815884031 1.7776190407 O 2.3671549856 -0.3367954698 -0.0498764829 N -1.1476078520 -2.5809516914 0.7934399155 N -1.6932542340 -3.5524120250 0.0582961434 N -3.2135344710 -2.6803696031 1.4603978083 C 0.1972429223 -1.1647636823 -0.6789053414 C 0.1887922731 -2.1008316812 0.5328868123 C 1.6104226513 -0.8640714384 -1.1483017355 C -0.6418821023 0.0646634402 -0.4238814990 C -1.8060693319 0.3444422427 -1.1385211196 C -0.3002800098 0.9629298231 0.5886882465 C 3.4309799245 0.4238457961 -0.3039541290 C -2.5785934179 1.4704705189 -0.8900318913 C -1.0529914992 2.0899908628 0.8657450226 C -2.0657815254 -2.0637695163 1.6081938037 C -2.1880502509 2.3373458413 0.1129451669 C 4.1248029014 0.8148251904 0.9997031948 C -2.9221789317 -3.5779037993 0.5022441283 H -0.2345182113 -1.7259205301 -1.5092347493 H 0.8305562567 -2.9623684310 0.3519317089 H 0.5455390328 -1.6102294853 1.4369635975 H 2.0778096765 -1.7893476153 -1.4898202467 H 1.5790113788 -0.1657750710 -1.9859918437 H 0.5750661438 0.7824251749 1.1953055921 H -3.4719418345 1.6594940539 -1.4683119573 H -0.7555804906 2.7603010477 1.6597953501 H -1.8548282391 -1.2598762307 2.2967606468 H 5.0028642442 1.4384334160 0.8279296731 H -3.6423503616 -4.2844481799 0.1207359578 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF45/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction tetraconazole CONF45 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF45/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 tetraconazole CONF45 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF45/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point tetraconazole CONF45 water 0 1