%chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF60/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization difenoconazole_RR CONF60 water 0 1 Cl 0.2733323236 1.4360979460 -1.6221549971 Cl -7.7440660392 -0.2805399314 -0.6099829090 O 3.5790523608 -0.4339447086 0.8302500231 O 3.0346802091 0.6303158951 -1.0738377184 O -2.3737987695 -2.4088260530 0.3580218680 N 3.6999218999 2.3662062138 1.1283367187 N 4.0229188208 3.2939009649 0.2228052717 N 5.7553336558 2.8989333780 1.5951306884 C 2.5943153760 0.3592136251 0.2276490670 C 4.4889617592 -0.9024066359 -0.1634627040 C 2.4606570144 1.6387246419 1.0703513323 C 4.3759509093 0.1912907330 -1.2110162779 C 1.2477530610 -0.3535988215 0.2015069983 C 4.1241733308 -2.2810150036 -0.6751554303 C 0.1683808161 0.0577821651 -0.5769382186 C 1.0368631409 -1.4452602982 1.0404848202 C -1.0543459332 -0.5982291817 -0.5521613246 C -0.1761778950 -2.1040910919 1.1025759920 C -1.2230219889 -1.6801902240 0.2984473616 C 4.7440386335 2.1346464933 1.9265642541 C 5.2565282057 3.5810205332 0.5459962753 C -3.5975921090 -1.8419845910 0.1109051094 C -3.9602659424 -0.5991642612 0.6129457372 C -4.5060491456 -2.6058846528 -0.6064613421 C -5.2389449064 -0.1162221572 0.3830488948 C -5.7888452265 -2.1296798547 -0.8238289326 C -6.1445675407 -0.8838835277 -0.3323865802 H 5.4800575976 -0.9214675192 0.2921278875 H 2.1653222132 1.3708805809 2.0845854183 H 1.6942726730 2.2967435775 0.6671942802 H 5.0836341659 1.0073870412 -1.0313017869 H 4.5250690308 -0.1715871931 -2.2283937898 H 4.8973770327 -2.6311778648 -1.3599579390 H 3.1751057624 -2.2839077330 -1.2136898053 H 4.0577216174 -2.9990570990 0.1422368826 H 1.8402360214 -1.7904167163 1.6747365851 H -1.8550196208 -0.2608827239 -1.1966667880 H -0.3083433966 -2.9457818607 1.7690993521 H 4.7163044670 1.4283885408 2.7404712865 H 5.8216176870 4.3249385675 0.0068428096 H -3.2660152651 -0.0009920921 1.1885001827 H -4.2177507018 -3.5772411214 -0.9860930597 H -5.5224649198 0.8520032584 0.7717012707 H -6.4978036359 -2.7294756519 -1.3774714054 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF60/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction difenoconazole_RR CONF60 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF60/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 difenoconazole_RR CONF60 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF60/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point difenoconazole_RR CONF60 water 0 1