%chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF87/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bitertanol_RS CONF87 water 0 1 O 2.9289963569 1.9543072003 1.3611691343 O 1.0754413878 0.1586472578 1.0422791165 N 2.2728322005 -1.2062644598 -0.3916133661 N 2.7214410066 -2.1466707726 0.4456055054 N 2.3990883207 -3.0040042160 -1.6029848528 C 4.4399885311 1.1844972858 -0.3073565557 C 3.3225076347 0.7859040226 0.6823762171 C 2.0620595477 0.1540637882 0.0453385215 C 4.9422669153 -0.0122622331 -1.1198354427 C 3.9791374392 2.2808355270 -1.2704232518 C 5.6196499627 1.7092154697 0.5192954238 C -0.2471145219 0.1511796317 0.7236412958 C 2.0832401761 -1.7350571355 -1.6038560033 C -0.7582725876 0.0998491575 -0.5666989712 C -1.1212957648 0.2072268267 1.8060271189 C 2.7796899510 -3.1997989636 -0.3243472295 C -3.0239333435 0.1854422809 0.3065386221 C -2.1328829886 0.1213057921 -0.7604163320 C -2.4861441844 0.2250507099 1.5956988110 C -4.4828040477 0.2125146120 0.0865566728 C -5.3502990889 -0.4406287054 0.9645628991 C -5.0310713482 0.8929796288 -1.0027343901 C -6.7218148423 -0.4136255747 0.7606221005 C -6.4024807059 0.9178144165 -1.2082283048 C -7.2544003710 0.2652658590 -0.3271556353 H 3.7398446500 0.0505173698 1.3846043107 H 1.7515155553 0.7302120963 -0.8308635722 H 4.2455066755 -0.3241821889 -1.8972278639 H 5.8662994545 0.2619925667 -1.6317981862 H 5.1663413382 -0.8768527413 -0.4920254835 H 3.1374668598 1.9684988310 -1.8921861107 H 4.7918951800 2.5378954554 -1.9519860725 H 3.6902158334 3.1952404508 -0.7527588161 H 5.3644564030 2.5985843765 1.0940437858 H 6.4493203960 1.9720979351 -0.1392602264 H 5.9851948294 0.9515678278 1.2163101601 H 2.3667107694 1.7054107245 2.1017654903 H 1.7322659542 -1.1663800827 -2.4507104577 H -0.1267455859 0.0468478248 -1.4414522258 H -0.7255884799 0.2533457542 2.8125488972 H 3.1094561938 -4.1554595671 0.0511258183 H -2.5045652430 0.0663739717 -1.7755420913 H -3.1411126603 0.2948860900 2.4547509191 H -4.9513829613 -0.9924264381 1.8066295464 H -4.3838944789 1.4264836505 -1.6877376285 H -7.3751431137 -0.9323077888 1.4499345162 H -6.8068053707 1.4564586304 -2.0552701320 H -8.3243166266 0.2859024356 -0.4867773912 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF87/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 CONF87 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF87/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 CONF87 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF87/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 CONF87 water 0 1