%chk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/water/CONF59/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization benomyl CONF59 water 0 1 O -0.5833654171 -2.6225446124 0.7334587320 O 2.5060801428 2.7149133329 0.2902455630 O 0.4842206401 3.4763703546 -0.2917651900 N -0.8250333845 -0.3945149681 0.3556248351 N 1.2245117090 -1.2917288122 1.0261495854 N -1.4576268940 1.6189908852 -0.2360576924 N 0.8521304649 1.2670602995 0.3048658775 C 2.7006019594 -2.9953847754 -0.0295172583 C 2.1616900420 -2.3757050644 1.2527086285 C -2.2047341046 -0.4550507937 0.0944570148 C 3.4979711645 -2.0256625537 -0.8912590370 C -2.5866760497 0.8311039792 -0.2779910984 C -0.3907125568 0.9010675250 0.1432821916 C -0.0446459424 -1.5298688436 0.7146693174 C -3.1462063729 -1.4718735086 0.1536069663 C -3.8869324676 1.1590769611 -0.6086335351 C 4.0373495236 -2.6792960052 -2.1539988283 C -4.4573748805 -1.1485638643 -0.1765821139 C -4.8261676629 0.1400222364 -0.5533007551 C 1.2030528793 2.5558108527 0.0668539574 C 3.0443004454 4.0194672713 0.0961141914 H 1.8743466883 -3.4181235642 -0.6087936897 H 3.3379230113 -3.8379807728 0.2545149600 H 2.9823369421 -1.9632291402 1.8397918026 H 1.6876218594 -3.1363389084 1.8720568161 H 2.8746104407 -1.1712760454 -1.1688543864 H 4.3277791381 -1.6199680511 -0.3045147181 H 1.5735300752 -0.3474354275 0.8781186277 H -2.8945541099 -2.4776982068 0.4425264797 H -4.1547477315 2.1662693866 -0.8965020705 H 4.6026390926 -1.9705857149 -2.7602726519 H 4.7013465028 -3.5129205754 -1.9179184183 H 3.2281756240 -3.0694657495 -2.7741953550 H -5.2078648098 -1.9261552435 -0.1378696169 H -5.8562663228 0.3513982470 -0.8051582220 H 2.5906168961 4.7482385078 0.7679389955 H 4.1037207573 3.9406903365 0.3238589330 H 2.9272458915 4.3562255893 -0.9340080697 H -1.3921357189 2.6036666262 -0.4539385097 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/water/CONF59/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 CONF59 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/water/CONF59/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 CONF59 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/water/CONF59/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point benomyl CONF59 water 0 1