%chk=/home/apulgar/almacen/pesticidas/27_herbicides/tolpyralate/gaussian/water/CONF1057/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization tolpyralate CONF1057 water 0 1 S 5.2312636549 0.1493014885 1.1381224463 O 3.2663192167 -0.0896095329 -1.0911767905 O -3.8842740982 0.8474070705 1.4990467955 O 5.7558774021 0.3530892797 2.4901628454 O 5.5284925489 -1.1295375503 0.4943569450 O -1.1121969064 2.1950856195 1.7704316208 O -4.8033622540 1.1982989485 -0.5811836666 O 2.7593127991 -0.6686366436 -3.8251286932 O -5.1886217860 0.1281493990 -2.3871046663 O -3.0583252530 0.2909558392 -1.6970917431 N -3.3348725944 -1.4082997852 1.4359325214 N -2.2677631010 -2.2290127418 1.4218770153 C 1.2922384535 0.4431563758 0.1538108438 C 0.7564388217 0.8083543712 1.3906265464 C 3.4691717596 0.4010049968 1.2153838600 C 2.6718369183 0.2214587513 0.0840261094 C -1.5796044760 -0.0834879039 1.4269620034 C -0.7138904059 1.0650000499 1.5342661767 C 1.5564229937 0.9929556298 2.5104160426 C 2.9207715155 0.7935960663 2.4267025901 C -2.9731217212 -0.1240372429 1.4349276395 C 0.4292206531 0.3450845558 -1.0712517971 C -4.6749476489 -1.9722424957 1.4684668243 C -1.2183945102 -1.4478944584 1.4031424379 C 5.8297997425 1.4681963342 0.1155758492 C 3.0634630626 -1.4206972039 -1.5845713791 C -3.9780257589 1.7679538427 0.4233322277 C -5.0095520825 -2.7641922857 0.2214675235 C 3.5597255592 -1.4832648074 -3.0013474274 C -4.6536848132 3.0054960388 0.9381240406 C 3.1545055771 -0.7201740312 -5.1762910829 C -4.2345694259 0.5123495194 -1.5718642655 C -4.7968725601 -0.6722960874 -3.5080204590 H 1.1156213416 1.2890438121 3.4529673974 H 3.5412999241 0.9423105921 3.2985779103 H -0.3699845989 1.0840128278 -1.0472980573 H 1.0013810162 0.5262026813 -1.9782968150 H -0.0344085980 -0.6381960231 -1.1658202894 H -4.7425045112 -2.6041118119 2.3536557579 H -5.3760893079 -1.1528772693 1.6043095812 H -0.2247091703 -1.8697746292 1.3985694299 H 5.5509054701 2.4219259643 0.5583029849 H 6.9160669135 1.3803923543 0.0814783797 H 5.4225836403 1.3809235101 -0.8879434633 H 3.6237360851 -2.1339161401 -0.9767309214 H 2.0075994063 -1.6985979182 -1.5349307911 H -2.9920696975 1.9911084685 0.0148258394 H -5.0083332263 -2.1367475616 -0.6686294074 H -6.0075944207 -3.1870833864 0.3301127513 H -4.3140161802 -3.5874465531 0.0668389423 H 3.5187316050 -2.5333208704 -3.3201873737 H 4.6138838877 -1.1769220393 -3.0481168619 H -5.6382191961 2.7855973073 1.3505887131 H -4.0394174338 3.4586349871 1.7143211079 H -4.7634718650 3.7284512222 0.1317761260 H 3.0726651043 -1.7323267592 -5.5886346902 H 4.1867971294 -0.3799318325 -5.3160452978 H 2.4964187903 -0.0636124147 -5.7442227446 H -5.7155351413 -0.9089114890 -4.0355496796 H -4.3181957364 -1.5958995745 -3.1853121996 H -4.1307038351 -0.1221380894 -4.1711155100 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/tolpyralate/gaussian/water/CONF1057/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction tolpyralate CONF1057 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/tolpyralate/gaussian/water/CONF1057/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 tolpyralate CONF1057 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/tolpyralate/gaussian/water/CONF1057/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point tolpyralate CONF1057 water 0 1