%chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF94/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bitertanol_RS CONF94 water 0 1 O 3.3952960459 1.8154298951 1.5403746670 O 1.2168453535 0.3898341349 1.3013253055 N 1.9951508039 -0.9586463787 -0.4119162785 N 2.4724423833 -2.0465048080 0.2011049832 N 1.3787851086 -2.6147895458 -1.6747969538 C 4.4698067087 1.1207333575 -0.4672512062 C 3.4889086862 0.7228370387 0.6583120072 C 2.0705492600 0.3544023396 0.1785057281 C 4.0409067908 2.4158981921 -1.1608783145 C 5.8468508728 1.3316278779 0.1709905032 C 4.6074206271 0.0166601923 -1.5189252846 C -0.1229067028 0.3095303963 1.0042555504 C 1.3344971536 -1.3166801630 -1.5156009273 C -0.7871188208 1.4033117603 0.4679402564 C -0.8051036852 -0.8711637509 1.2524214534 C 2.0851490054 -3.0067366943 -0.5951159103 C -2.8505336129 0.1351967657 0.4313739740 C -2.1392744833 1.3107050147 0.1844763310 C -2.1609517280 -0.9491764319 0.9742735337 C -4.2920452115 0.0448314422 0.1239185560 C -4.8468499907 -1.1402080020 -0.3630967082 C -5.1323376418 1.1447099885 0.3075559737 C -6.1995677670 -1.2223348475 -0.6580435793 C -6.4847322965 1.0629021532 0.0116077727 C -7.0245148221 -0.1210074108 -0.4727878271 H 3.9026178187 -0.1550389929 1.1729933143 H 1.7224103666 1.0541921091 -0.5887237192 H 4.0181479529 3.2657529446 -0.4792455381 H 4.7483241285 2.6579494273 -1.9563345257 H 3.0581000881 2.3372979224 -1.6307977256 H 6.5816462493 1.5787519123 -0.5977399316 H 6.1944271360 0.4269835424 0.6758641260 H 5.8489587254 2.1435076582 0.8975130280 H 3.7262565281 -0.0828661975 -2.1530379945 H 4.8200699744 -0.9568288122 -1.0732896218 H 5.4398422454 0.2561818806 -2.1829395929 H 2.9112452392 1.5402339772 2.3246521170 H 0.8536122619 -0.6054219182 -2.1687122748 H -0.2567118800 2.3268758480 0.2721504253 H -0.2852266440 -1.7222540969 1.6733173272 H 2.3213222351 -4.0389118939 -0.3895386730 H -2.6388456400 2.1661345952 -0.2513976188 H -2.6854519281 -1.8694858422 1.1962993935 H -4.2148313629 -2.0026673381 -0.5343792103 H -4.7329112426 2.0702094387 0.7030444788 H -6.6076840823 -2.1480014007 -1.0421069861 H -7.1190005712 1.9256856953 0.1671449908 H -8.0794063672 -0.1847111574 -0.7045844093 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF94/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_RS CONF94 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF94/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_RS CONF94 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF94/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point bitertanol_RS CONF94 water 0 1