%chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF66/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bitertanol_RS CONF66 water 0 1 O 3.2048453779 2.3140607631 0.9451306651 O 1.0899797011 0.7813053047 0.9081492327 N 2.0785707623 -0.9888629216 -0.2124979649 N 2.3098595625 -1.8350244177 0.7959048336 N 1.9226463267 -2.9608244372 -1.1073560201 C 4.6411982840 0.9277315064 -0.3558386917 C 3.4098636976 0.9703875352 0.5767506518 C 2.0879033207 0.4404193538 -0.0203669611 C 5.8385046759 1.4524577517 0.4460959400 C 4.9797488551 -0.4983291547 -0.8012488863 C 4.4469271274 1.8040553106 -1.5945536629 C -0.2250457245 0.5863617481 0.6134114962 C 1.8441788461 -1.6750998536 -1.3341769461 C -1.0894209026 0.5607597687 1.7034128531 C -0.7356012121 0.4403744637 -0.6702066352 C 2.2078549101 -2.9978476839 0.2102219570 C -2.9831389604 0.2312688692 0.2289634711 C -2.4468575873 0.3916157279 1.5089404333 C -2.1006986833 0.2631347161 -0.8478774024 C -4.4317927547 0.0306680093 0.0280890374 C -5.1860881285 -0.6982639890 0.9502245632 C -5.0834028061 0.5605423571 -1.0877464599 C -6.5468769534 -0.8902381522 0.7636780373 C -6.4435632095 0.3653346743 -1.2763750263 C -7.1822022916 -0.3602826034 -0.3512787681 H 3.6381108127 0.3563347186 1.4594129473 H 1.9033091591 0.8952320977 -0.9980595035 H 5.7137920829 2.4891815560 0.7555548327 H 6.0100701033 0.8519907736 1.3426186948 H 6.7444616914 1.3985268803 -0.1600599292 H 5.9766691943 -0.5096552403 -1.2454457650 H 4.3028043715 -0.8815774752 -1.5643187660 H 4.9915523847 -1.2021537502 0.0329563390 H 3.6202100144 1.4660159578 -2.2233312956 H 5.3445805140 1.7715078717 -2.2148026585 H 4.2675546860 2.8485953905 -1.3399257779 H 2.5930677333 2.3419380062 1.6884060899 H 1.6404818387 -1.2040417241 -2.2833976553 H -0.6944770888 0.6838719012 2.7037597112 H -0.1070201944 0.4696980047 -1.5493386630 H 2.3403701833 -3.9175985910 0.7576080678 H -3.0971818401 0.3978505638 2.3742066166 H -2.4698183255 0.1288762949 -1.8564892931 H -4.7050603865 -1.1390051758 1.8144710113 H -4.5294187311 1.1481273903 -1.8092233861 H -7.1098118218 -1.4638888264 1.4883399663 H -6.9288263204 0.7896509291 -2.1455855632 H -8.2435086068 -0.5111975410 -0.4979191417 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF66/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction bitertanol_RS CONF66 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF66/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 bitertanol_RS CONF66 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF66/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point bitertanol_RS CONF66 water 0 1