%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Spiropidion CONF20 octanol 0 1 Cl 6.1528504124 0.6751323932 -0.3722124828 O -0.5620323394 -0.8723202277 -0.5814186845 O -4.8873675818 -2.1493890473 -0.6681163587 O 0.1045504314 3.5880424658 0.8153476559 O 0.3669204741 -2.7854453576 -0.6867506313 O 0.5692064659 -1.6130447768 1.2266192222 N -1.7625146351 2.2707225227 0.5967689547 N -4.3183909999 -0.9152097646 -0.2938750119 C -2.0995361764 0.9206114125 0.1626382408 C -2.8091117584 0.1433594617 1.2864436636 C -2.9950455746 0.9547390846 -1.0869856974 C -0.7192814456 0.3858753318 -0.1021341241 C -3.4296395269 -1.1682842572 0.8266293731 C -3.5940009332 -0.3977540520 -1.4422434118 C 0.2399941456 1.2751831058 0.1383534633 C -0.4350689419 2.5222515501 0.5625395858 C -2.7455656081 3.2914750412 0.8535969188 C 1.6966600947 1.1377398148 0.0044894703 C 2.2737451483 0.9912065084 -1.2639068960 C 2.4966886752 1.1538414808 1.1555060392 C 0.1845933515 -1.7613452106 0.1028644678 C -6.2917538697 -2.0715295022 -0.5752043186 C 3.6542318948 0.8502309587 -1.3684270107 C 3.8734582707 1.0088752187 1.0279057229 C 1.4457199880 0.9894786679 -2.5156556217 C 1.9062623850 1.3279592105 2.5232777918 C 4.4341879680 0.8577971737 -0.2270877738 C 1.0939190093 -3.9193663880 -0.1682504740 C 0.2173250942 -4.8126552930 0.6732305470 H -3.6109434801 0.7752433310 1.6755983387 H -2.1190444923 -0.0406558744 2.1120298003 H -2.4407078699 1.3532718081 -1.9390166440 H -3.8187814970 1.6454832932 -0.8900374871 H -2.6649315538 -1.9173555612 0.5810455287 H -4.0165309226 -1.5751443616 1.6524835544 H -4.2991970989 -0.2544518362 -2.2633464648 H -2.8256635364 -1.0977799581 -1.7955733164 H -2.3199436194 4.0486141362 1.5092954615 H -3.6139106851 2.8707645647 1.3586713969 H -3.0838824722 3.7836894604 -0.0612281934 H -6.6310305091 -1.8573044736 0.4429814875 H -6.6779148869 -3.0487372887 -0.8683572784 H -6.7133646404 -1.3187374804 -1.2486502625 H 4.1106198936 0.7392097038 -2.3436453938 H 4.4988655549 1.0114405036 1.9114444370 H 2.0708757484 1.1496802662 -3.3931529920 H 0.6847766676 1.7702436627 -2.5019028003 H 0.9313925607 0.0372799768 -2.6572575172 H 0.9574061516 0.8039970460 2.6346398177 H 1.7231992702 2.3815942985 2.7407886269 H 2.5842124359 0.9547561669 3.2899891985 H 1.4373914312 -4.4407615408 -1.0594070441 H 1.9717810656 -3.5757943723 0.3803071256 H 0.7870420964 -5.7005674507 0.9503054866 H -0.1081147686 -4.3286643007 1.5936379613 H -0.6621719578 -5.1422865982 0.1197099332 --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 Spiropidion CONF20 octanol 0 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 Spiropidion CONF20 octanol 0 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 Spiropidion CONF20 octanol 0 1