%chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF30/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bitertanol_RR CONF30 water 0 1 O -4.5197826729 0.6319216911 -0.0666932673 O -1.2831054564 -0.6212259093 -0.6170450898 N -2.1751839355 1.5251123773 -0.6825784958 N -2.0728332273 2.6682150509 0.0000358554 N -2.3657660244 3.0774489919 -2.1855757770 C -3.8724595465 -1.5143032480 0.9203804537 C -3.5889755121 -0.4218063549 -0.1411515783 C -2.2036973554 0.2389786529 -0.0152610556 C -2.8362841634 -2.6388723540 0.8631350324 C -3.9080049414 -0.9315875131 2.3333641360 C -5.2429620451 -2.1236164005 0.6002471866 C 0.0464852727 -0.5016712343 -0.3489948923 C -2.3625184313 1.7839858947 -1.9769198847 C 0.6160647986 0.5125963118 0.4105423318 C 0.8581287143 -1.4900324666 -0.8987582627 C -2.1884537783 3.5658565379 -0.9422835362 C 2.8223199114 -0.4412143064 0.0542251360 C 1.9909663814 0.5312290809 0.6021932839 C 2.2245767452 -1.4562398963 -0.6968579972 C 4.2845631425 -0.3938523203 0.2482281727 C 5.0213838717 -1.5634516161 0.4447784664 C 4.9656890225 0.8250372129 0.2331128038 C 6.3966187628 -1.5154825806 0.6197849163 C 6.3406251880 0.8731010770 0.4089534241 C 7.0625926141 -0.2971321749 0.6023195897 H -3.6274766339 -0.8987001669 -1.1324898329 H -1.9578962756 0.4431434292 1.0306927920 H -1.8532283169 -2.3320239988 1.2209884585 H -3.1608352884 -3.4618885244 1.5026710318 H -2.7184503301 -3.0392242322 -0.1454042405 H -4.1768675549 -1.7103875922 3.0498831393 H -4.6428758142 -0.1318793592 2.4314707645 H -2.9398815284 -0.5372989629 2.6498162169 H -5.2778330329 -2.5243150872 -0.4155389894 H -6.0623670542 -1.4103240072 0.7102650175 H -5.4569822772 -2.9467629151 1.2835922736 H -5.3813640299 0.2974862527 -0.3319526274 H -2.4825032789 1.0192983380 -2.7280235765 H 0.0273491001 1.3008435659 0.8583048895 H 0.4160879864 -2.2797801449 -1.4927110173 H -2.1357904235 4.6208862154 -0.7250050184 H 2.4104556199 1.3248029873 1.2073634241 H 2.8349893661 -2.2258637587 -1.1518422291 H 4.5159100012 -2.5206308957 0.4803481648 H 4.4212574151 1.7450853867 0.0601711065 H 6.9477920265 -2.4332092971 0.7781517917 H 6.8496349724 1.8277909203 0.3838799842 H 8.1354219363 -0.2599090862 0.7375993545 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF30/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 CONF30 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF30/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 CONF30 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF30/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 CONF30 water 0 1