%chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF93/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization difenoconazole_RR CONF93 water 0 1 Cl 0.2576428515 0.7706372019 1.9357357960 Cl -7.2958448881 -2.5173275841 0.8932317705 O 2.8561764406 -0.1732755803 0.8489373743 O 3.4109617400 0.3197163375 -1.2755389860 O -2.8257997997 -0.0757601678 -1.9987216428 N 4.1228555251 2.3610648138 0.5362695515 N 4.4660677350 2.2688472071 1.8241951816 N 6.2892500062 2.5445487869 0.5434535631 C 2.5345141160 0.6542512317 -0.2338188273 C 3.9787404264 -0.9871576450 0.5139953805 C 2.7748357149 2.1368262866 0.0873544346 C 3.9426039849 -0.9640566724 -1.0009341104 C 1.0830138688 0.4403661775 -0.6484657904 C 3.8402227883 -2.3582213326 1.1253493153 C 0.0146337431 0.4723511102 0.2456620847 C 0.7725684389 0.2298145607 -1.9890379739 C -1.2986658020 0.2924058955 -0.1621686259 C -0.5250677469 0.0304363510 -2.4229520086 C -1.5621080135 0.0609618111 -1.5043099973 C 5.2184052906 2.5107880255 -0.2105489935 C 5.7666585492 2.3871723669 1.7747965944 C -3.8260587620 -0.6499417449 -1.2573984220 C -3.6264368709 -1.7924035244 -0.4939565757 C -5.0873068908 -0.0827768643 -1.3627006417 C -4.6981458211 -2.3629969752 0.1746146937 C -6.1613430928 -0.6609912810 -0.7055438050 C -5.9577109746 -1.7952280896 0.0638873850 H 4.8988512286 -0.5127095320 0.8785593780 H 2.0947097781 2.4933278095 0.8563852361 H 2.5992737778 2.7315934947 -0.8087296477 H 4.9263883292 -1.0440507551 -1.4604971602 H 3.2984044895 -1.7553539055 -1.4029837851 H 3.8142730962 -2.3076583062 2.2135306478 H 4.6980766228 -2.9709995505 0.8465983538 H 2.9361686696 -2.8593406802 0.7778158327 H 1.5660629938 0.2100674594 -2.7219026223 H -2.0977554019 0.3440217569 0.5652980240 H -0.7310624338 -0.1396398306 -3.4711783945 H 5.1892233290 2.6146995770 -1.2829653619 H 6.3676081567 2.3696571361 2.6703968024 H -2.6502262384 -2.2529062031 -0.4163651992 H -5.2356969949 0.8039275337 -1.9647755839 H -4.5442994150 -3.2527773769 0.7691381558 H -7.1449476410 -0.2209084125 -0.7940869495 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF93/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction difenoconazole_RR CONF93 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF93/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 difenoconazole_RR CONF93 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF93/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point difenoconazole_RR CONF93 water 0 1