%chk=/home/apulgar/almacen/pesticidas/3_herbicides/butamifos/gaussian/water/CONF82/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization butamifos CONF82 water 0 1 S 0.2150204461 2.0078883028 1.9152394251 P 0.8134921436 0.5431537707 0.8167922879 O -0.1892720154 -0.7692619460 0.8009279859 O 0.8515005066 0.7883449773 -0.7660004244 O -0.7830178055 -0.9182347127 -3.0866840729 O 0.0765183517 -2.1435774261 -1.5632912352 N 2.2510852346 -0.0902602265 1.2434348954 N -0.7423010684 -1.3452932182 -1.9551547035 C 2.9405530231 -1.1920978791 0.5663849829 C 4.3573849357 -0.7750101910 0.1862915307 C 2.9266536700 -2.4411590310 1.4327672156 C 4.4127457545 0.3879131785 -0.7903056950 C -1.4589026589 -0.6579014121 0.3145994382 C 1.0038999255 2.0934511581 -1.3580959666 C -1.7554783612 -0.8957809619 -1.0288818530 C -2.4763237582 -0.2726226068 1.1671108025 C -3.7864092039 -0.1370333576 0.7137383132 C -3.0472741789 -0.7338173323 -1.5041874155 C -4.0550621016 -0.3646513765 -0.6333738521 C -0.3265588041 2.5868431245 -1.8668140974 C -4.8722730950 0.2417889980 1.6692031645 H 2.3973179019 -1.4054724103 -0.3566745833 H 4.8543460416 -1.6437139520 -0.2530817920 H 4.9144231059 -0.5314862933 1.0966951834 H 2.5814704549 0.1335341113 2.1729379484 H 3.4182996643 -3.2682553649 0.9198995753 H 1.9067776449 -2.7483962073 1.6650227486 H 3.4530118719 -2.2708339769 2.3742121600 H 5.4424895900 0.6095533759 -1.0725228467 H 3.8641675959 0.1611174193 -1.7067030701 H 3.9895961712 1.2981084426 -0.3644583704 H 1.7224114957 1.9735823239 -2.1691230861 H 1.4301705987 2.7920229946 -0.6349697410 H -2.2372527999 -0.0798317872 2.2051695493 H -3.2735475316 -0.9202738232 -2.5449936745 H -5.0645731453 -0.2588313065 -1.0076245119 H -1.0460224335 2.6984627577 -1.0543836381 H -0.7452141140 1.9120021105 -2.6146606772 H -0.1934897272 3.5624973283 -2.3355621838 H -5.0769228886 -0.5762108342 2.3621116906 H -5.7988321610 0.4772171528 1.1490483781 H -4.5862192612 1.1052421349 2.2697771592 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/butamifos/gaussian/water/CONF82/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction butamifos CONF82 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/butamifos/gaussian/water/CONF82/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 butamifos CONF82 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/butamifos/gaussian/water/CONF82/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point butamifos CONF82 water 0 1