%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Empenthrin_EZ CONF50 water 0 1 O -1.0251358447 -1.1989712956 -0.3176754196 O -0.2817694994 0.0295942499 1.4024087513 C 1.6258713959 1.1126511345 -0.8603263489 C 2.3872226377 0.2110669417 0.0638713976 C 1.0826973557 -0.2718868956 -0.5402305821 C 0.9709175714 2.3419914477 -0.2790531674 C 2.1026538489 1.3174475700 -2.2775356083 C 3.6383735708 -0.4677258236 -0.3265834066 C -0.1118723087 -0.4417930422 0.3016688279 C 4.7359661209 -0.6137313665 0.4236093754 C 4.9028855695 -0.0846952202 1.8151455293 C 5.9260125375 -1.3603671843 -0.1016975109 C -2.3271246952 -1.3164751276 0.2899939838 C -3.1554734475 -0.0939226577 -0.0331097711 C -2.9117163299 -2.5390498034 -0.2513331169 C -3.4572877633 0.1308886514 -1.4825786588 C -3.5246136297 0.7030626684 0.9709751063 C -4.2762265685 1.9909371836 0.8741991290 C -3.4203432826 -3.5371087257 -0.6829621933 C -3.3346126220 3.1861603039 1.0132932371 H 2.3122862034 0.4941452489 1.1083250196 H 1.1651197910 -0.9846999902 -1.3534411755 H 0.0423679879 2.5790813902 -0.8033615755 H 0.7464112779 2.2511194186 0.7812512767 H 1.6388224923 3.1974154422 -0.3952266902 H 2.8959022880 2.0671062092 -2.3072220242 H 2.4861706233 0.4066045076 -2.7344635860 H 1.2848260961 1.6786098116 -2.9036479623 H 3.6511277636 -0.9038104754 -1.3213120908 H 4.0747276579 0.5328741634 2.1567021077 H 5.0216342374 -0.9060791203 2.5265911078 H 5.8137515143 0.5148789070 1.8867664333 H 6.1816368799 -2.1980737888 0.5523784475 H 5.7566170890 -1.7551829082 -1.1032448366 H 6.8092400852 -0.7173185760 -0.1362924188 H -2.2279799341 -1.4290020808 1.3731327398 H -4.0480823179 -0.6891719371 -1.8968253143 H -4.0113600652 1.0511433418 -1.6512720777 H -2.5425011390 0.1906315868 -2.0755534823 H -3.2159465364 0.4268207945 1.9758097837 H -5.0197336405 2.0263851366 1.6741532978 H -4.8270272008 2.0666383729 -0.0637537018 H -3.8668443213 -4.4320278168 -1.0559215582 H -2.6082397495 3.2062505665 0.1992774936 H -3.8886249094 4.1250497177 0.9921512260 H -2.7792103466 3.1489010579 1.9514597982 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Empenthrin_EZ CONF50 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum Empenthrin_EZ CONF50 water 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Empenthrin_EZ CONF50 water 0 1