%chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/21H2O/21-agua/basicity/water/CONF20/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization basicity/ CONF20 water 1 1 O 3.80231500 1.75190600 0.04353400 O 2.02173200 2.73148800 -1.80365800 O -1.89724000 2.20897600 0.30194900 O 2.01710200 -1.96916400 3.42387400 O 2.26633000 2.46895900 2.28754800 O 2.24089100 -2.08994200 0.66621600 O -2.16337300 0.95935300 2.70147900 O 0.83775300 0.70977000 -3.22037500 O -1.30794700 -0.05756000 -1.73142300 O 0.56726200 0.33176900 2.87289900 O 4.02275600 -0.69776800 -0.59167000 O -4.47366200 2.62807100 -0.57979800 O -3.41218600 -1.40089700 1.90455800 O 1.47571500 -3.32438400 -1.71008100 O -3.99207300 0.42554500 -2.12988100 O -1.18548000 -2.69439700 -1.02731600 O 0.75059400 0.12519200 0.13336600 O -0.94323800 -2.63259400 1.72457200 O 2.84346800 -1.15254100 -2.81559400 O -3.97625300 -1.96942400 -0.70567100 O 0.56946400 3.54393800 0.45131900 H 3.34483200 1.93833200 0.89213300 H 3.22413400 2.14739900 -0.64732100 H 2.65013100 3.17134400 2.82688500 H 2.85173600 -1.73562300 3.84837900 H 2.24963500 -2.18285500 1.64589600 H 2.28442600 3.43546700 -2.40961100 H -2.00415300 1.75314000 1.17501900 H 1.58611600 2.04352200 -2.35840400 H -1.69893700 1.49666100 -0.32621800 H 1.52520300 -1.12094100 3.34001100 H 1.61409600 2.91344200 1.69003500 H 1.58058500 -1.38201300 0.49245600 H -2.60619800 0.11973600 2.46368700 H -1.23200600 0.72098100 2.88941100 H 0.00461000 0.42976800 -2.77039200 H 0.60374300 0.87822600 -4.14163100 H -2.24047200 0.15983000 -1.95413700 H -1.30082500 -1.02339700 -1.52158700 H 0.54127800 0.20606000 1.89872100 H 1.15039600 1.11314500 2.95589200 H 3.91878100 0.29185200 -0.30459700 H 3.43731700 -1.26115300 0.01546600 H -3.58172800 2.55221500 -0.17028900 H -5.09815900 2.42882400 0.12844000 H -4.06465600 -1.82506900 2.47526600 H -3.69678800 -1.58049400 0.97452000 H 1.78813000 -3.13371500 -0.80170500 H 1.75107000 -4.22982700 -1.90125000 H -4.38856000 0.50789000 -3.00569200 H -4.26284400 1.22654300 -1.62177500 H -0.33615900 -3.00962700 -1.39446500 H -1.04808000 -2.68920500 -0.05288100 H -0.02002300 0.16692500 -0.46383100 H 1.05576510 1.03690223 0.23313737 H -0.24110200 -2.02045300 1.97720400 H -1.78559700 -2.16319200 1.91023100 H 2.36520100 -1.96967500 -2.55770800 H 3.59292000 -0.81245500 -1.52201800 H -4.04213600 -1.13540600 -1.21614500 H -3.11739800 -2.34571300 -0.96191800 H 1.02394800 3.29556300 -0.37868300 H -0.29253000 3.07889700 0.41693300 H 2.13738500 -0.48782700 -2.97948100 --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/21H2O/21-agua/basicity/water/CONF20/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction basicity/ CONF20 water 1 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/21H2O/21-agua/basicity/water/CONF20/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction basicity/ CONF20 water 1 1 $nbo PLOT File=opt-b3lyp bndidx nbcp ncu $end --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/21H2O/21-agua/basicity/water/CONF20/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point basicity/ CONF20 water 1 1