%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Bifenazate CONF104 octanol 0 1 O 2.2675338114 -2.4919446461 1.0641252122 O 2.2404599702 3.0482625534 -0.8079578856 O 2.4042184550 -1.1848917563 -0.7753114811 N 2.0750324178 0.9887803997 0.8586486111 N 2.1281566906 -0.3031999577 1.2952863839 C -1.4575562141 1.2464953076 -0.2668101184 C 0.9243914793 1.3998229945 0.1827575446 C -0.3032045160 0.7883946287 0.3755300439 C -2.7531509405 0.5743484539 -0.0429636856 C 1.0083152567 2.5107943682 -0.6765534071 C -1.3549415753 2.3406909782 -1.1151181534 C -0.1301224689 2.9666835098 -1.3196034401 C 2.3794176322 -3.7083100071 0.2914882884 C -2.8330773089 -0.8152571597 0.0697394156 C -3.9330287170 1.3144170579 0.0605970524 C 2.8956360626 -4.7646063077 1.2436784210 C 1.0351504561 -4.0730655005 -0.3057567712 C -4.0518810933 -1.4438053334 0.2773063826 C -5.1518834625 0.6862674618 0.2677785339 C -5.2174041723 -0.6961285524 0.3775924747 C 2.2739575322 -1.3308272642 0.4200315526 C 2.4247682900 4.0939477315 -1.7400992849 H -0.3711663275 -0.0506749789 1.0567524501 H -2.2234885698 2.7058857052 -1.6479812645 H -0.0817946438 3.8081416339 -1.9979598150 H 3.1103197322 -3.5537347970 -0.5056413952 H 2.9454094344 1.3074904253 0.4570926618 H -1.9366207628 -1.4160886025 -0.0266250390 H -3.8968222921 2.3952229823 -0.0009057781 H 3.0367647017 -5.7018147041 0.7050364530 H 3.8580719483 -4.4826223218 1.6721878818 H 2.1935646352 -4.9500469461 2.0584948547 H 1.1285383468 -4.9961505994 -0.8791517875 H 0.6640550699 -3.3044664967 -0.9838636505 H 0.2881609419 -4.2369361096 0.4731556278 H 2.0281783046 -0.4678734832 2.2858236349 H -4.0910872884 -2.5230291437 0.3541070830 H -6.0526379669 1.2811128412 0.3518176408 H -6.1686091238 -1.1864841555 0.5406255677 H 1.8476787067 4.9842436413 -1.4760582394 H 2.1612672184 3.7862580092 -2.7556914587 H 3.4826007936 4.3469151132 -1.7160024088 --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 Bifenazate CONF104 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 Bifenazate CONF104 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 Bifenazate CONF104 octanol 0 1