%chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF65/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bitertanol_RR CONF65 water 0 1 O -3.5683668918 -1.2639978500 -1.4835896160 O -1.0465285967 -1.1124836070 -0.4803388859 N -2.0685701070 0.9615620809 -0.1624152162 N -2.3716991465 1.3362157992 -1.4118181195 N -2.0405225355 3.1323824433 -0.1142585575 C -4.6163082391 -0.6813211363 0.6739520926 C -3.3625292346 -1.1690084323 -0.0949266636 C -2.0507072443 -0.4328383934 0.2231053807 C -4.3108003501 -0.5878022893 2.1697468129 C -5.1695126940 0.6581566556 0.1808201279 C -5.7011616405 -1.7441135483 0.4664677019 C 0.2686883551 -0.8345091880 -0.2596712292 C -1.8771801160 2.0446818171 0.5959162506 C 0.7624772451 -0.1094711283 0.8168458262 C 1.1525078556 -1.3578811520 -1.1991019500 C -2.3436886184 2.6407700275 -1.3322955106 C 3.0324080245 -0.4210073703 0.0072601922 C 2.1313436692 0.0906236352 0.9370882263 C 2.5117119138 -1.1567012632 -1.0606126795 C 4.4856093216 -0.1981540600 0.1397440808 C 5.0961488001 -0.1554490040 1.3950317581 C 5.2861202713 -0.0263461748 -0.9919372455 C 6.4625300011 0.0517048550 1.5143828406 C 6.6527392650 0.1770863079 -0.8729453316 C 7.2476141838 0.2172007561 0.3810574808 H -3.1782794696 -2.1922944659 0.2529008691 H -1.8751055146 -0.4588922804 1.3009967273 H -5.2331991838 -0.4331263395 2.7321286109 H -3.8488375375 -1.5020419956 2.5501904041 H -3.6522080464 0.2475822916 2.4167724306 H -5.3765260577 0.6529715608 -0.8904066657 H -4.5209982168 1.5063085783 0.3994378957 H -6.1178090963 0.8624554484 0.6815692551 H -5.9881139559 -1.8321774285 -0.5811805834 H -6.5979901055 -1.4852225983 1.0311416899 H -5.3728041984 -2.7284093931 0.8067662091 H -3.5420643237 -0.3757942724 -1.8653260826 H -1.6321430064 2.0010368844 1.6459040299 H 0.1200050304 0.3020274167 1.5823429806 H 0.7680836591 -1.9337956257 -2.0313467898 H -2.5475457460 3.2649913707 -2.1876165066 H 2.4896722554 0.6777914794 1.7728682616 H 3.1772075050 -1.5955892965 -1.7928048304 H 4.5036976432 -0.3040788454 2.2892737850 H 4.8369387230 -0.0330439722 -1.9773220176 H 6.9161621844 0.0747620510 2.4966016229 H 7.2527848802 0.3115574666 -1.7634373799 H 8.3139502309 0.3754317734 0.4740545827 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF65/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction bitertanol_RR CONF65 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF65/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 bitertanol_RR CONF65 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF65/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point bitertanol_RR CONF65 water 0 1