%chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF38/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization triflumizole_E CONF38 water 0 1 Cl -4.3495204753 -1.4673290380 -2.5512872836 F -1.8864158453 0.5402730631 2.5695205987 F -2.4635926025 -1.4986989651 2.2405964462 F -0.4079923871 -0.9218001082 2.0145604358 O 3.1608736088 1.8579166501 1.2986291695 N 1.7054153452 0.5942284612 -0.7504424202 N -0.1710902903 1.4599938039 0.4064219902 N 2.2415964075 -1.2561870821 -1.8276520105 C 1.0685322611 1.4592742112 0.1528548344 C 1.9704826473 2.4419875243 0.8565680395 C 2.9754101218 0.9330008022 2.3578033445 C -1.1137521322 0.7262682992 -0.3071001546 C 4.2551401378 0.1582798984 2.5769121045 C -1.9089181466 -0.2247563437 0.3416741654 C -1.3519922098 0.9950673718 -1.6533345904 C -2.8985941348 -0.9054165472 -0.3538540330 C 2.8019960736 0.8959538172 -1.5326824523 C 4.6506770919 -0.7032103569 1.3868627058 C 1.4256341904 -0.7276171205 -0.9702761828 C -1.6719894280 -0.5239861015 1.7900108281 C -2.3446151359 0.3281807820 -2.3462763048 C -3.1089711020 -0.6234226087 -1.6915865044 C 3.0984253304 -0.2461206810 -2.1968786591 H 1.3937855275 2.8987411271 1.6676885751 H 2.2323921419 3.2426661593 0.1588736998 H 2.1630158685 0.2294687243 2.1280015066 H 2.6827053179 1.4651297208 3.2714386324 H 5.0629647488 0.8488071742 2.8341243497 H 4.1016444256 -0.4722652557 3.4557860393 H -0.7625173010 1.7464194853 -2.1613978302 H -3.5086857262 -1.6504929637 0.1363458759 H 3.2409142858 1.8775524635 -1.5749009486 H 5.5498516520 -1.2801612342 1.6054104656 H 3.8592751370 -1.4125608194 1.1350374030 H 4.8513726391 -0.1053012370 0.4981482917 H 0.6457204801 -1.2581386034 -0.4504588132 H -2.5148158292 0.5532907310 -3.3898611254 H 3.8806436331 -0.4009844873 -2.9218987376 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF38/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction triflumizole_E CONF38 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF38/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 triflumizole_E CONF38 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF38/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point triflumizole_E CONF38 water 0 1