%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization kasugamycin CONF66 octanol 1 1 O 0.7747439301 -0.8284178196 -0.3009525466 O -0.8519823138 -0.7931520174 1.3415558815 O 1.5364011191 0.6518155693 2.1771719741 O 2.8429016403 -2.0379752034 -1.5830833424 O 4.1944199261 -0.1032123853 2.2655763244 O 5.2236451328 -0.5645807126 -1.7948763310 O 5.9650168616 1.0824523647 0.4285112358 O -6.3588652580 2.5252795766 -1.3068511988 O -4.3663964230 2.7063058381 -2.3289906149 N -1.9240121621 -3.2009620686 0.1418817455 N -3.4213323468 0.6934027373 -0.8355306057 N -5.4924783494 0.5355452147 0.2028314232 C 2.0940614753 -0.6998173065 0.2087074545 C 2.2647523027 0.6161475828 0.9709417002 C 3.0210908613 -0.7711754239 -0.9969411592 C 3.7243856850 0.8612188719 1.3491173375 C 4.4724821796 -0.5360999456 -0.6011417034 C 4.6191314390 0.8030559223 0.1192743197 C -0.1451581901 -1.5844568084 0.4124940599 C -1.0898416288 -2.2562553837 -0.5810362484 C -1.9727008572 -1.2049090990 -1.2406687798 C -2.6829185996 -0.3738340120 -0.1771954812 C -1.6723756897 0.2375032842 0.8035156534 C -2.3231529019 0.9396989135 1.9745243358 C -4.6569248723 1.0564914346 -0.6527133210 C -5.1167462479 2.2050032559 -1.5430637109 H 2.3188894902 -1.5383880784 0.8823120846 H 1.9543847096 1.4323845980 0.3003144399 H 2.7311522929 0.0273923120 -1.6992484872 H 3.7955645060 1.8701558366 1.7802108514 H 4.7879351438 -1.3485873611 0.0701670186 H 4.2982368632 1.5972854093 -0.5635912595 H 0.3617374499 -2.3431306298 1.0221253341 H -0.4646186198 -2.7259814039 -1.3517598587 H -2.7066871270 -1.6878565037 -1.8901261241 H -1.3653569234 -0.5544660631 -1.8765161853 H -3.3776476638 -1.0123431927 0.3704742469 H -1.0580134438 0.9604432039 0.2496217986 H 0.6669299503 0.2441310080 2.0592738242 H 3.4044881289 -2.0901342721 -2.3638452932 H 3.6707339556 -0.0375254532 3.0715448406 H 6.1593867430 -0.5580950932 -1.5681540239 H 6.2573407771 0.4645422590 1.1088476674 H -2.9694105713 0.2653447231 2.5389238731 H -1.5633659474 1.3321358179 2.6517933403 H -2.9176089982 1.7898548587 1.6408537795 H -1.3494066326 -3.9326023123 0.5437586078 H -2.5452915194 -3.6640049681 -0.5102767397 H -6.4422840889 0.8723149408 0.2700472087 H -5.2328649970 -0.2097911213 0.8353462789 H -6.6557473112 3.2637720551 -1.8664836378 H -2.9103589431 1.2219910317 -1.5368719066 --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 kasugamycin CONF66 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 kasugamycin CONF66 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 kasugamycin CONF66 octanol 1 1