%chk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF67/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization fenbuconazole CONF67 water 0 1 Cl 3.7883824740 -3.1831184643 1.9316031229 N -3.3759119520 0.4077568368 0.2391234955 N -3.7538783548 -0.8494934591 0.4905699863 N -4.5190565432 0.5337127194 2.0834810135 N -0.5253076384 -1.7773240696 0.1546974238 C -1.0160849654 0.6802586638 -0.5931153582 C -0.6457380711 1.6664977070 0.5394712627 C -2.5403108176 0.7393879384 -0.8859695273 C -0.3077297711 1.0082485344 -1.9031120536 C 0.8488214902 1.9255696061 0.7356376267 C 1.6355974725 0.6862186810 1.0522537824 C -0.7088991186 -0.6889309775 -0.1709084592 C -0.3732119133 2.3112208311 -2.3946812312 C 0.3706928873 0.0474758125 -2.6440748125 C 2.4967491582 0.1223595897 0.1173537660 C 1.4770106810 0.0437734540 2.2778681800 C 0.2329326881 2.6445904565 -3.5959763988 C 0.9792273674 0.3819806716 -3.8469162127 C -3.8378012498 1.2151817808 1.1973270139 C 0.9138512067 1.6803402890 -4.3270723090 C 3.1643609186 -1.0655336060 0.3776435370 C 2.1344583413 -1.1417882168 2.5575903518 C -4.4322185872 -0.7200791316 1.5995422918 C 2.9679580322 -1.6919354027 1.5956124851 H -1.0768354540 1.3088735834 1.4773456374 H -1.1325445520 2.6206817058 0.3271421263 H -2.7906339442 1.7488659952 -1.2069617439 H -2.7883828562 0.0628865533 -1.7007569892 H 0.9411013056 2.6435985527 1.5532745969 H 1.2618468908 2.4120490349 -0.1489399661 H -0.8920680903 3.0848530120 -1.8419688028 H 0.4406207594 -0.9735987199 -2.2926617182 H 2.6477477521 0.6081670432 -0.8384812829 H 0.8207052922 0.4673448758 3.0289713093 H 0.1730988623 3.6620247086 -3.9587176256 H 1.5062499695 -0.3799501154 -4.4056821873 H -3.6707916881 2.2807773045 1.1992670971 H 1.3893608730 1.9408707430 -5.2632227141 H 3.8260216002 -1.4924183417 -0.3638025195 H 1.9971466023 -1.6303040291 3.5126794746 H -4.8932331483 -1.5690902113 2.0789694692 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF67/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction fenbuconazole CONF67 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF67/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 fenbuconazole CONF67 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF67/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point fenbuconazole CONF67 water 0 1