%chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRS/water/CONF7/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization ipconazole_RRS CONF7 water 0 1 Cl 5.2391507223 4.4978828193 0.1970163342 O -0.6314165123 -1.5239036505 1.4825764750 N -1.8166341544 -2.9583571083 -0.7782744994 N -1.5604712259 -3.8654198775 0.1721516443 N -3.3249778604 -4.5008229580 -1.0487629202 C -1.0227175394 -0.8328110647 0.3166341113 C -2.3279734739 -0.0079547696 0.4771920629 C -0.0079554953 0.3075096683 0.0802996949 C -2.2196086588 1.0367855256 -0.6452341324 C -0.7131718054 1.2493021034 -0.8951019563 C -3.6972403543 -0.6932633323 0.5439209519 C -1.0084257809 -1.7644716914 -0.9090757382 C 1.4021612104 -0.1139377592 -0.3308598444 C -3.8331576804 -1.6618391799 1.7160479636 C -4.7991373438 0.3610818857 0.6533267700 C 2.3749671094 1.0249497004 -0.2118607601 C -2.8666975104 -3.3526416849 -1.4933129466 C 2.9418174166 1.3452702893 1.0199993536 C 2.7106421551 1.8082252619 -1.3122958517 C 3.8204444975 2.4088264331 1.1565174600 C 3.5865396286 2.8786042404 -1.1971717904 C -2.4939294352 -4.7635696771 -0.0267486338 C 4.1357240583 3.1687918552 0.0407890860 H -2.2015114071 0.5177434647 1.4342390254 H 0.0714330429 0.8138915292 1.0502462443 H -2.7212892285 1.9647499400 -0.3739681952 H -2.7151392165 0.6735557308 -1.5501535888 H -0.4494641582 1.0028571899 -1.9269532797 H -0.4105312363 2.2849116607 -0.7410233148 H -3.8750674059 -1.2394423485 -0.3876651450 H 0.0103293281 -2.0956857585 -1.1106316082 H -1.3554352025 -1.2432945748 -1.8003710178 H 1.4059219686 -0.4793283342 -1.3607863102 H 1.7342544853 -0.9403625762 0.3031610854 H -0.9484270865 -2.4373922713 1.4475872781 H -3.6563020158 -1.1483851439 2.6643965520 H -4.8426129449 -2.0751128470 1.7530816847 H -3.1493854036 -2.5064849019 1.6704200333 H -4.8425775903 1.0123467841 -0.2196164950 H -4.6528948865 0.9923838926 1.5337204342 H -5.7771909659 -0.1137528036 0.7498259263 H -3.2546220986 -2.7897166099 -2.3273459331 H 2.7014551587 0.7506126916 1.8933591355 H 2.2877558363 1.5808062286 -2.2832908251 H 4.2552187642 2.6369646660 2.1202196780 H 3.8367938889 3.4732793046 -2.0651985146 H -2.5707122316 -5.6444636204 0.5905617734 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRS/water/CONF7/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_RRS CONF7 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRS/water/CONF7/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_RRS CONF7 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRS/water/CONF7/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point ipconazole_RRS CONF7 water 0 1