%chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF27/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization metconazole_cis CONF27 octanol 0 1 Cl 4.7650320965 4.3272259727 1.5973318431 O -1.2958319199 -0.8220792128 -1.8553634652 N -1.7541877693 -3.3584633343 -0.3895067764 N -2.1325356768 -3.5188968670 -1.6601887367 N -3.1568702666 -5.0141909328 -0.3566198778 C -1.2620166563 -0.9147778238 -0.4478355126 C -2.6029238661 -0.4004143564 0.1653744565 C -0.2421718147 0.1326061821 0.0402331939 C -2.4903328891 1.1152038294 -0.0936021519 C -0.9957762390 1.4691142910 -0.0499323932 C -0.8196670937 -2.3166252924 -0.0156263297 C 1.0995038148 0.1281910026 -0.6947020781 C -2.6810511142 -0.6630468644 1.6720396012 C -3.8684534949 -0.9544878861 -0.4843189213 C 2.0362073355 1.1648314337 -0.1380069224 C -2.3724061232 -4.2560761029 0.3764195871 C 2.3317592115 2.3244937600 -0.8475678255 C 2.6114683448 1.0050810619 1.1215323652 C 3.1691038373 3.3009652380 -0.3256680442 C 3.4485460405 1.9679973411 1.6621958703 C -2.9783867812 -4.5183836067 -1.5928323027 C 3.7195554416 3.1142845342 0.9304919096 H -0.0372595233 -0.0812988031 1.0938080704 H -3.0764534545 1.6777490063 0.6356851495 H -2.9055412135 1.3539519553 -1.0742588567 H -0.7042028977 2.0166532384 -0.9480725927 H -0.7477463377 2.1122361604 0.7942127163 H -0.6915378675 -2.3729117992 1.0636617943 H 0.1451835855 -2.5548300006 -0.4679407301 H 0.9431168228 0.3140709555 -1.7580243066 H 1.5702565475 -0.8562026556 -0.6127562235 H -3.5775876105 -0.1933113867 2.0822373616 H -2.7540389781 -1.7266591411 1.9086081097 H -1.8327415791 -0.2593710661 2.2274004607 H -4.7341331018 -0.3895028187 -0.1296285793 H -3.8566195184 -0.8588863511 -1.5703440098 H -4.0586158822 -1.9990878210 -0.2332515304 H -1.7469185969 -1.6022494174 -2.2103804203 H -2.2196869263 -4.3251097601 1.4421199411 H 1.9055172614 2.4763209098 -1.8318010004 H 2.4091291793 0.1100508290 1.6983920388 H 3.3855429159 4.1936488665 -0.8970482019 H 3.8850608574 1.8228039337 2.6412254601 H -3.4771412831 -4.9029038511 -2.4687740632 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF27/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction metconazole_cis CONF27 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF27/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum metconazole_cis CONF27 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF27/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point metconazole_cis CONF27 octanol 0 1