%chk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/water/CONF39/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization benomyl CONF39 water 0 1 O -0.7404183563 -2.8005844778 -0.1210973597 O 2.6071278907 2.3033510937 0.4762097038 O 0.6248311300 3.3039011142 0.1785499958 N -0.9163104884 -0.5459311512 0.1208779967 N 1.0872158337 -1.6443193046 0.5701387205 N -1.4604040298 1.5730781742 -0.0226533509 N 0.8435756265 1.0041336383 0.3417635882 C 2.8519534649 -2.7419227375 -0.7811280420 C 2.0306286536 -2.7423823356 0.5021336075 C -2.3033423360 -0.4902110741 -0.0872246052 C 3.6205330088 -1.4492198900 -1.0472772437 C -2.6311545627 0.8604931285 -0.1725345748 C -0.4211629184 0.7444129596 0.1591883118 C -0.1740302719 -1.7622769234 0.1690813312 C -3.2916439346 -1.4579358081 -0.1811439349 C -3.9259580824 1.3023030764 -0.3627580527 C 4.5472531950 -1.0270308472 0.0845031837 C -4.5971349698 -1.0200278529 -0.3717066571 C -4.9131653490 0.3327898593 -0.4643273559 C 1.2849747334 2.2862363654 0.3199380366 C 3.2421919224 3.5774096084 0.4770484328 H 2.1926656925 -2.9522779616 -1.6277060336 H 3.5537612651 -3.5786114828 -0.7192538390 H 2.6831616108 -2.6697243521 1.3724156118 H 1.4936968937 -3.6833099110 0.6030447105 H 4.2060529751 -1.5840529378 -1.9595858627 H 2.9222603069 -0.6362843825 -1.2636365385 H 1.4480489247 -0.6935910471 0.6492358972 H -3.0767478900 -2.5105987478 -0.1105150417 H -4.1548719306 2.3571813746 -0.4258729331 H 5.2428146404 -1.8259958028 0.3496325136 H 5.1393628731 -0.1573052522 -0.2015069557 H 4.0019167406 -0.7534940778 0.9894458493 H -5.3852001243 -1.7564170212 -0.4498418197 H -5.9408452074 0.6337125733 -0.6145209532 H 4.3024316422 3.3818959373 0.6122219308 H 3.0975928236 4.1036643378 -0.4668082553 H 2.8913092551 4.2053596792 1.2964003925 H -1.3592376792 2.5779997831 -0.0347727049 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/water/CONF39/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction benomyl CONF39 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/water/CONF39/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 benomyl CONF39 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/water/CONF39/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point benomyl CONF39 water 0 1