%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Etoxazole CONF12 water 0 1 F 2.0282594096 1.7167761011 0.7883127617 F 4.2966629271 -2.0646320035 -0.7940478429 O 1.5771612856 -1.8759189064 -0.7527792187 O -0.5273536221 -0.5820958732 0.7437043010 N 1.2002423201 0.2028870588 -1.5206543114 C -5.0621557429 1.2518525903 0.1598456678 C -3.7310052858 0.7990200255 -0.4302280383 C 0.0653537152 -0.5924576803 -1.9978298774 C -1.2411591951 -0.1033564192 -1.4277899143 C -6.0265858578 1.7569862479 -0.9118899951 C -4.8174466461 2.3845810757 1.1633281824 C -5.7196177239 0.0691381256 0.8826572530 C -2.7339300006 0.3309789590 0.4315566853 C -1.5096261389 -0.1124161371 -0.0487679088 C -3.4605033663 0.8173403363 -1.7916485184 C 0.4530586771 -2.0365086888 -1.6308254625 C -2.2318459947 0.3718403835 -2.2691278106 C 1.9168255143 -0.5782766230 -0.8242812106 C 3.1013005414 -0.1938430808 -0.0484586070 C -0.7198919950 -0.6503309832 2.1507621027 C 3.1190773079 0.9525684117 0.7408050194 C 4.2579561206 -0.9679995490 -0.0340535710 C 0.5303279926 -1.2299170687 2.7648611771 C 4.2084351051 1.3171257384 1.5046190765 C 5.3702788164 -0.6435223233 0.7126305625 C 5.3340036015 0.5083720769 1.4836615420 H -0.0027503415 -0.4943168639 -3.0818433219 H -6.2716535622 0.9842682727 -1.6425444581 H -5.6276396760 2.6178186056 -1.4514418187 H -6.9615939283 2.0699923214 -0.4445275618 H -4.3427827813 3.2431811636 0.6848263459 H -4.1812698122 2.0689957494 1.9911799604 H -5.7640581082 2.7222585847 1.5902680164 H -6.6800740411 0.3695500518 1.3065637543 H -5.1036845749 -0.3049951107 1.7016767834 H -5.9031688083 -0.7606800526 0.1977560695 H -2.9288192241 0.3126956157 1.4957320976 H -4.1940650571 1.1715262329 -2.5018680513 H -0.3239826578 -2.6009465978 -1.1182905604 H 0.7763311124 -2.6015184257 -2.5064340397 H -2.0432609977 0.3919169955 -3.3363692159 H -0.9176752142 0.3479724854 2.5535641796 H -1.5850412312 -1.2794106597 2.3828874257 H 0.3938119751 -1.3118486897 3.8428573652 H 1.3993849364 -0.5958770357 2.5890498058 H 0.7420587772 -2.2272778532 2.3792233041 H 4.1713458850 2.2135141917 2.1083635384 H 6.2462795674 -1.2769078169 0.6870983849 H 6.1955318562 0.7793546869 2.0778617788 --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 Etoxazole CONF12 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 Etoxazole CONF12 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 Etoxazole CONF12 water 0 1