%chk=/home/apulgar/almacen/pesticidas/10_herbicides/bialaphos/gaussian/water/CONF15/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bialaphos CONF15 water 0 1 P 2.3183953660 -0.1631253322 0.5800199470 O 2.8565319168 1.2314451813 -0.0341477651 O 1.1355434629 0.0040420957 1.5011560673 O -1.1059085544 -2.1080923946 -1.4439461679 O -3.2333383238 1.2928640301 -0.8277603098 O -0.5752093199 3.9477076235 -1.9787590935 O 0.6746831151 2.1198302818 -1.7308971148 N -1.5238265510 -1.4794861094 0.6779013777 N 0.1076976297 -4.3413097034 0.2556918594 N -1.2334882118 1.2727769710 0.2206323521 C 1.6315176457 -2.6585501851 -0.5936243216 C 0.3927872693 -2.9140970031 0.2586550142 C 1.9849796108 -1.1985663277 -0.8664577899 C -0.7984555568 -2.1146166498 -0.2538035859 C -2.6914172273 -0.6960848079 0.3631038111 C 3.7743098017 -0.8027500479 1.4083588047 C -2.3871162046 0.7068681652 -0.1587908924 C -3.5842469190 -0.5772384530 1.5932883438 C -0.9633762510 2.6662854061 -0.0395226605 C -0.1556889520 3.2970528297 1.0928509934 C -0.2055743111 2.8553310353 -1.3384174038 H 2.4750201450 -3.1618937983 -0.1175648002 H 1.4943026484 -3.1434908422 -1.5634863801 H 0.6002959181 -2.6291002486 1.2912228652 H 1.1987997005 -0.7009335146 -1.4403126377 H 2.8814043205 -1.1634110300 -1.4898025742 H -3.2494822737 -1.2027212483 -0.4251125111 H -1.1850605940 -1.4673965086 1.6289128203 H 4.6046853290 -0.9260034857 0.7144208289 H 3.5418579545 -1.7725343802 1.8479606405 H 4.0772432395 -0.1288103976 2.2098600047 H -0.1758123982 -4.6229139784 -0.6760490690 H -0.6781930508 -4.5341966984 0.8650349027 H -3.0592670622 -0.0998180763 2.4217280133 H -4.4705934276 0.0123300414 1.3673395349 H -3.9118425052 -1.5643222306 1.9163750392 H -1.9129718496 3.1947172322 -0.1148439668 H -0.5198571921 0.7349218655 0.7107788374 H 2.1855826374 1.6526874136 -0.6043356321 H 0.0247237012 4.3513644445 0.8872058237 H -0.7156869789 3.2285910412 2.0240382581 H 0.8073499323 2.8082063981 1.2295604239 H -0.0255522095 4.0846432925 -2.7671875725 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/10_herbicides/bialaphos/gaussian/water/CONF15/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction bialaphos CONF15 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/10_herbicides/bialaphos/gaussian/water/CONF15/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 bialaphos CONF15 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/10_herbicides/bialaphos/gaussian/water/CONF15/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point bialaphos CONF15 water 0 1