%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Heptenophos CONF24 octanol 0 1 Cl 1.5746715223 -2.0677178763 1.9375160643 P -1.7896121285 0.5551212056 -0.5983958555 O -0.6564575639 0.0404331976 0.4478805387 O -2.3521400824 -0.7422632520 -1.2979186032 O -2.9335698342 0.9721772466 0.4090266480 O -1.3132176784 1.5530051294 -1.5703737356 C 1.4452443490 0.1958466095 -1.1076605537 C 2.5553702155 -0.7204246986 -0.4792649241 C 1.9697164893 1.6371622031 -1.0344512534 C 0.5876822337 -0.2784064877 0.0317242814 C 1.5134625754 -1.0727361717 0.5529567068 C 3.6037835853 0.2475794739 -0.0274097131 C 3.2795456984 1.5054095723 -0.3117366040 C -2.8825284928 -1.8657107034 -0.5812196584 C -2.8695168848 2.2031426221 1.1452836650 H 1.1071658872 -0.1067165468 -2.0989153283 H 2.9181087232 -1.5517045326 -1.0871532960 H 1.2832916918 2.3099774967 -0.5142013553 H 2.1075596355 2.0589354375 -2.0331571083 H 4.5045268450 -0.0622618265 0.4869293333 H 3.8749384836 2.3689658128 -0.0404444355 H -3.8492759662 -1.6231417583 -0.1413325581 H -2.2008947772 -2.2068420232 0.1980710266 H -3.0128016395 -2.6634571450 -1.3078527785 H -2.6208539070 3.0415618710 0.4949545513 H -2.1378892332 2.1343563147 1.9504466224 H -3.8568181373 2.3629407010 1.5708104959 --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 Heptenophos CONF24 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 Heptenophos CONF24 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 Heptenophos CONF24 octanol 0 1