%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Acynonapyr CONF126 octanol 0 1 F 7.8734961394 -0.0203171654 -0.1177653089 F 7.4013023327 -2.1085697578 0.0323702183 F 7.5071850680 -1.1685885693 -1.9004527086 F -8.2138451341 1.0066065687 0.8659895117 F -8.2805397470 -1.1090150404 1.2583385106 F -7.5506901204 0.2357367509 2.7636279386 O 1.7039926325 0.4138528083 -0.0231869184 O -2.4018262048 -0.4923517594 -0.5210215385 O 3.1472346146 0.0876258757 2.0380294404 N -2.0967652542 0.1935313271 -1.7232289561 N -4.4879120084 0.4786131177 -0.6639634866 C -1.5867559175 1.5292716230 -1.4035034231 C -1.0683089754 -0.5978549539 -2.3958890745 C -0.3295731715 1.4921792051 -0.5283180748 C 0.2251076876 -0.7292651844 -1.5777009081 C 0.7737878928 0.6087362451 -1.0909735764 C -1.4402738993 2.2564357266 -2.7426327982 C -0.8963565339 0.0211792327 -3.7854156465 C -0.5759886556 1.5140575517 -3.7595017523 C 2.9687405027 0.0546635218 -0.2787887080 C -3.6641212974 -0.3708053803 -0.0958555070 C 3.7750457749 -0.1164703804 0.8706350595 C 3.5245781486 -0.1403987214 -1.5306693671 C -4.0111346274 -1.1748763530 0.9980703182 C 5.1031756920 -0.4636830175 0.7313015267 C 4.8675028711 -0.4850502830 -1.6658132528 C 5.6515070126 -0.6444091587 -0.5434254630 C -5.2819643934 -1.0551630317 1.4994245385 C -5.7179629420 0.5852103741 -0.1708473841 C -6.1674133481 -0.1474281446 0.9094315573 C 3.8808502425 -0.0186488550 3.2497254302 C 7.0993893475 -0.9859715327 -0.6405857995 C -7.5494349632 0.0008158636 1.4429817538 C 2.9561131801 0.3379575348 4.3921335969 C 2.4427469868 1.7687993579 4.3395139982 H -2.3633894283 2.0540788844 -0.8438402960 H -1.4715184752 -1.6032099566 -2.5392027044 H -0.6032758097 1.1220473480 0.4637622922 H 0.0386111513 2.5113735584 -0.3888954525 H 0.9628542082 -1.2645886989 -2.1797523742 H 0.0291060049 -1.3558613731 -0.7031017919 H 1.2843810928 1.1364839648 -1.8984328721 H -1.0463717988 3.2585380570 -2.5601170836 H -2.4453535101 2.3872960183 -3.1523209054 H -1.8290376940 -0.1374422533 -4.3327805035 H -0.1219335235 -0.5290112546 -4.3242980372 H 0.4829997816 1.6751188292 -3.5542358429 H -0.7442584668 1.9358746415 -4.7526123843 H 2.9330064047 -0.0259693966 -2.4279637463 H -3.2981414745 -1.8649621442 1.4282144552 H 5.7233656197 -0.5947763854 1.6084941561 H 5.2664807066 -0.6239090036 -2.6607448460 H -5.5803912477 -1.6636595255 2.3439643687 H -6.3584979636 1.2999100577 -0.6727815424 H 4.7415997900 0.6609066830 3.2325616136 H 4.2634179016 -1.0384569456 3.3702681400 H 2.1204732015 -0.3664295955 4.4188632479 H 3.5175198826 0.1805420422 5.3164541165 H 1.8262167924 1.9914560330 5.2110256804 H 3.2667286414 2.4851237577 4.3301228685 H 1.8326167857 1.9533606649 3.4550314489 --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 Acynonapyr CONF126 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 Acynonapyr CONF126 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 Acynonapyr CONF126 octanol 0 1