%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF144/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization propiconazole_RR CONF144 water 0 1 Cl 0.2216691824 -1.1693340844 2.3762941175 Cl 1.0547689293 -5.3448157566 -0.8223553251 O -0.6841949148 0.9807487890 0.6103999614 O 0.1269173431 1.2095511728 -1.4556119950 N 1.5719874919 2.6667927479 0.4928021684 N 1.9117783877 3.5182548562 -0.4768773615 N 0.9667295568 4.6160717408 1.2386250563 C 0.3908237290 0.6355251847 -0.2120876671 C -1.8016059444 1.3609158151 -0.1932980981 C -1.2803275497 1.1821886404 -1.6180330094 C -3.0144033874 0.5105467843 0.1308891830 C 1.6828922643 1.2412177749 0.3397624519 C 0.5431189998 -0.8812515534 -0.3270031787 C -4.2372631916 0.8598117467 -0.7140949214 C 0.4727471055 -1.7463563188 0.7634982623 C 0.8061475771 -1.4468597149 -1.5711772377 C -4.7628715472 2.2713546095 -0.4944541509 C 0.6264371478 -3.1175777067 0.6202543168 C 0.9653202004 -2.8109720306 -1.7438829967 C 1.0017766630 3.3327398559 1.4971171532 C 0.8666268010 -3.6375595821 -0.6389913101 C 1.5366247689 4.6661496690 0.0207473844 H -2.0062641322 2.4166756263 0.0111977711 H -1.6081133374 0.2305840332 -2.0544100198 H -1.5680743305 1.9881598374 -2.2909822060 H -3.2614075521 0.6270987477 1.1895841662 H -2.7548629026 -0.5415478232 -0.0192238111 H 2.5140417142 1.0244944085 -0.3287595514 H 1.9196076905 0.8035500419 1.3083236828 H -5.0270907228 0.1441483031 -0.4766704214 H -4.0147550053 0.7114118456 -1.7750731081 H 0.8912528125 -0.8084581849 -2.4391769604 H -4.9810254443 2.4517917283 0.5596140145 H -4.0544156703 3.0350432089 -0.8186677849 H -5.6852020959 2.4330589396 -1.0528983878 H 0.5615330514 -3.7659172931 1.4828392727 H 1.1627659850 -3.2149116833 -2.7266234192 H 0.6500005820 2.8521644969 2.3952950386 H 1.6820748239 5.5879298567 -0.5199117172 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF144/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction propiconazole_RR CONF144 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF144/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 propiconazole_RR CONF144 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF144/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point propiconazole_RR CONF144 water 0 1