%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Empenthrin_EZ CONF57 water 0 1 O -1.0767312857 -1.1859480036 -0.3258148586 O -0.3564495361 -0.0128642844 1.4423521163 C 1.7127561881 1.0118707493 -0.6938479705 C 2.3797644955 0.0232152144 0.2133836216 C 1.0730449570 -0.3471380784 -0.4493411609 C 1.1138944814 2.2597741237 -0.0926945259 C 2.2759586801 1.2299452017 -2.0762143151 C 3.6051010316 -0.7072086221 -0.1872876989 C -0.1607706113 -0.4757932781 0.3421865534 C 4.8203796183 -0.5476366723 0.3446054314 C 5.1407663746 0.4272386642 1.4350801402 C 5.9858435510 -1.3538197408 -0.1434616721 C -2.3955369688 -1.3031885354 0.2457237534 C -3.2196057753 -0.0843645892 -0.0995309823 C -2.9633580856 -2.5281634158 -0.3077829355 C -3.5206089254 0.1144358751 -1.5533773104 C -3.6007120834 0.7224101953 0.8921737656 C -4.3702514929 1.9975536234 0.7780590324 C -3.4648317743 -3.5266904569 -0.7464972902 C -3.4701115691 3.2085519917 1.0145649506 H 2.2985264912 0.2657858994 1.2684781672 H 1.1410398816 -1.0335810133 -1.2864647197 H 1.8308344497 3.0790287716 -0.1721354608 H 0.2111164636 2.5622888773 -0.6278166998 H 0.8629592509 2.1533229549 0.9601783619 H 2.6375346354 0.3098691522 -2.5336070247 H 1.5178306594 1.6531652390 -2.7375389912 H 3.1106554539 1.9329596614 -2.0380728420 H 3.4932044379 -1.4294024212 -0.9910744785 H 5.5861143288 -0.0823338393 2.2930511652 H 5.8837078677 1.1506833466 1.0893443753 H 4.2766967488 0.9873000567 1.7877873195 H 5.7024300438 -2.0509792883 -0.9317064152 H 6.7752577872 -0.7057139627 -0.5329913230 H 6.4333523221 -1.9287506551 0.6713366172 H -2.3246638903 -1.4144920360 1.3310397922 H -4.2092131922 -0.6487079465 -1.9231606565 H -3.9681787237 1.0847784426 -1.7545511555 H -2.6160423018 0.0417956551 -2.1595719207 H -3.2990868350 0.4598862178 1.9030081683 H -5.1658723893 1.9942907696 1.5276960598 H -4.8603923724 2.0872566683 -0.1915714077 H -3.9064781757 -4.4183076152 -1.1326254238 H -2.6876611444 3.2688719090 0.2565910708 H -4.0443867272 4.1347318060 0.9779521769 H -2.9836262450 3.1582947461 1.9896822053 --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 CONF57 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 CONF57 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 CONF57 water 0 1