%chk=/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/water/CONF419/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization pyridate CONF419 water 0 1 Cl -3.8130252087 1.1588030852 2.3558023804 S 1.1707612892 -3.5718495047 -0.1345721455 O 0.0064886826 -1.2720323790 0.0640011059 O -1.3562900551 -3.0597354615 0.1634088910 N -2.0399302209 1.4637141193 -1.0117919410 N -2.8465946605 1.6324468707 0.0104321824 C 2.9902336005 0.7001861245 0.6368435150 C 2.0399704480 1.1592703215 1.7373235196 C 3.7954262805 -0.5477306329 0.9990761790 C 1.2230388762 2.3870212694 1.3598954631 C 2.9607027468 -1.8216310811 1.1339168203 C 0.2430599460 2.8106639711 2.4464251343 C 2.5358883175 -2.3689133811 -0.2233317231 C -0.5883837858 4.0231533612 2.0587334991 C -0.2577424043 -2.5928393338 0.0646050362 C -1.0112084960 -0.3676570061 0.0751424642 C -1.1339313942 0.5011921848 -1.0184411898 C -0.2140437800 0.4488276485 -2.1700700780 C -0.0009994010 -0.7280438124 -2.8855191012 C 0.4684236740 1.6074546824 -2.5359566567 C -1.8374469676 -0.2071675248 1.1524920799 C 0.8984122495 -0.7466175761 -3.9408390730 C 1.3705442313 1.5832038417 -3.5884734721 C 1.5914960451 0.4054440385 -4.2889562511 C -2.7463905905 0.8393037199 1.0474575248 H 3.6882527582 1.5122133751 0.4121977882 H 2.4280312009 0.5334946275 -0.2887117452 H 2.6181967214 1.3725704493 2.6432137331 H 1.3523195853 0.3515974498 2.0055692590 H 4.3174261558 -0.3694880303 1.9435109433 H 4.5776443555 -0.7086078626 0.2509143479 H 0.6709847436 2.1851751218 0.4353850079 H 1.8958294548 3.2208204311 1.1307025189 H 3.5374949494 -2.5898361754 1.6523584538 H 2.0892426997 -1.6281567173 1.7614012242 H -0.4217850066 1.9728669529 2.6809226539 H 0.7937297332 3.0250210524 3.3674831576 H 2.2639037142 -1.5926710657 -0.9373985586 H 3.3494496841 -2.9351869817 -0.6800797262 H -1.1732064819 3.8325071173 1.1569771775 H 0.0435422066 4.8909713029 1.8598798315 H -1.2868846526 4.3011072083 2.8491050326 H -0.5568348856 -1.6258422381 -2.6454962563 H 0.3085330578 2.5241964739 -1.9830305174 H -1.7624528860 -0.8184669059 2.0410147268 H 1.0564744393 -1.6633725066 -4.4930034742 H 1.9035488102 2.4852057022 -3.8584247205 H 2.2989225187 0.3857616730 -5.1074867184 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/water/CONF419/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction pyridate CONF419 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/water/CONF419/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 pyridate CONF419 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/water/CONF419/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point pyridate CONF419 water 0 1