%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization metconazole_cis CONF49 octanol 1 1 Cl 4.8211876294 3.1773465154 1.6783983697 O -2.1984035978 -0.8031453080 -1.8871435160 N -1.0487575929 -2.8157723554 -0.3159160094 N -0.7788915107 -3.1499213337 -1.5806146097 N 0.7207814490 -4.0999318456 -0.3282431480 C -2.2133398451 -0.6126744981 -0.4843712654 C -3.4878849649 0.1639744566 -0.0294440219 C -1.0330994680 0.2717063268 0.0119696361 C -3.0693479048 1.6098699697 -0.3185302444 C -1.6125856737 1.7022030115 0.1362927365 C -2.2066107031 -2.0271943391 0.0888805004 C 0.2267687490 0.2226606083 -0.8633562362 C -3.7391458364 0.0003613249 1.4736966653 C -4.7493617838 -0.2357176320 -0.7845620498 C 1.3726503700 0.9684693641 -0.2354535302 C -0.1270845610 -3.4143091903 0.4216900737 C 2.0794149400 0.4115939842 0.8287169174 C 1.7565256057 2.2265874388 -0.6887167955 C 3.1370420883 1.0806898736 1.4231197528 C 2.8111918224 2.9155157088 -0.1054367343 C 0.2962331315 -3.9168855077 -1.5664375247 C 3.4947722585 2.3334728848 0.9481244461 H -0.7547493004 -0.0851642174 1.0080795938 H -3.7196202950 2.3286482649 0.1833088785 H -3.1510621802 1.8207030926 -1.3899083059 H -1.0547521921 2.4202053361 -0.4664735867 H -1.5458624083 2.0517230063 1.1669825169 H -3.0981202664 -2.5794521998 -0.2143492003 H -2.1711465171 -2.0134209092 1.1744769345 H 0.0193569512 0.6531545573 -1.8455735106 H 0.5445207551 -0.8078772821 -1.0355449662 H -4.1110278944 -0.9952808814 1.7233937959 H -2.8535741715 0.1858209534 2.0844699403 H -4.5033955765 0.7102768362 1.7943038237 H -4.6740215048 -0.0520494217 -1.8562071014 H -5.0015423451 -1.2890928515 -0.6410450736 H -5.5979222608 0.3455184379 -0.4182702403 H -2.1388768225 0.0413716653 -2.3483304118 H -0.1109156615 -3.3301476438 1.4970555979 H 1.8097437774 -0.5699766912 1.2010873040 H 1.2318795744 2.6819906508 -1.5200752969 H 3.6774699061 0.6269464665 2.2432064699 H 3.0945201038 3.8913997657 -0.4766715726 H 0.7369888297 -4.3163051605 -2.4657359929 H -1.3130750148 -2.7602811108 -2.3533875503 --Link1-- %oldchk=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 CONF49 octanol 1 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=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 CONF49 octanol 1 1 --Link1-- %oldchk=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 CONF49 octanol 1 1