%chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSS/water/CONF5/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization ipconazole_RSS CONF5 water 0 1 Cl 5.2979793317 0.1523835354 -0.5304770660 O -1.2320754485 0.0022740602 -1.5062521201 N -0.2778969398 1.6009762165 0.7658417099 N 0.5906925252 1.7880171154 -0.2343406678 N 1.5928208500 2.1342089808 1.7364203251 C -1.8106513765 -0.0941142015 -0.2225818809 C -3.3013543514 -0.4480045156 -0.4167628260 C -1.2584677776 -1.2689772881 0.6602374234 C -3.6827444256 -1.1461538045 0.8815128431 C -2.4967047572 -2.0737853961 1.0994512115 C -4.2494757578 0.6462567534 -0.9353312676 C -1.6571071080 1.2449922449 0.5129306136 C -0.2332239640 -2.1793410042 -0.0209764318 C -4.9039735909 1.4914512430 0.1558145125 C -5.3427788796 0.0138018065 -1.7943611816 C 1.1443042881 -1.5955767954 -0.1692031964 C 0.3372590201 1.8010770303 1.9295238127 C 1.9167787767 -1.3375818836 0.9618198956 C 1.6974860012 -1.3172550087 -1.4154813730 C 3.1933602338 -0.8103223937 0.8616262268 C 2.9745454362 -0.7882013917 -1.5383231638 C 1.6968266950 2.0944252784 0.3971537084 C 3.7105629943 -0.5357352356 -0.3941050050 H -3.2775286232 -1.2327164713 -1.1856401516 H -0.7899478376 -0.8515839465 1.5574061487 H -4.6314255303 -1.6807411711 0.8130213302 H -3.7752403532 -0.4339825653 1.7066783436 H -2.4053619626 -2.4355930998 2.1240577125 H -2.6104806360 -2.9536539290 0.4592317804 H -3.6738338553 1.3134542985 -1.5870202757 H -2.1509674486 1.2119102689 1.4825268370 H -2.1074021930 2.0532029549 -0.0646393112 H -0.6130986759 -2.5057873958 -0.9911819866 H -0.1550058000 -3.0834409232 0.5904789933 H -0.3705435365 0.4396958991 -1.4352101664 H -4.1931007593 1.9654658987 0.8320472060 H -5.5840891296 0.8937587477 0.7661362261 H -5.4957494588 2.2908644497 -0.2937128127 H -6.0335925074 0.7680098877 -2.1756505429 H -5.9312661421 -0.7054709934 -1.2192769987 H -4.9240920153 -0.5140455420 -2.6527733726 H -0.1660400235 1.7113692407 2.8792554492 H 1.5192637150 -1.5535343730 1.9466490777 H 1.1279835275 -1.5176551096 -2.3144489750 H 3.7737662851 -0.6136879511 1.7526429539 H 3.3842946498 -0.5753228656 -2.5164456985 H 2.6078635263 2.3177173644 -0.1345217967 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSS/water/CONF5/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction ipconazole_RSS CONF5 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSS/water/CONF5/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 ipconazole_RSS CONF5 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSS/water/CONF5/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point ipconazole_RSS CONF5 water 0 1