%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/trifloxystrobin/water/CONF16/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization trifloxystrobin CONF16 water 0 1 F 5.0818371982 -1.7436714901 1.6307054381 F 3.1280877330 -1.5860978244 2.5146019404 F 3.3771659076 -2.5787633898 0.6239900087 O -1.4520313180 2.0330339599 0.4455244332 O -2.9298410572 1.3471269617 -2.7368090305 O -0.3026000812 -1.1984983421 -1.2777823608 O -4.2907474725 0.9719554966 -1.0054995678 N -0.1736036655 1.5768781662 0.6124026021 N -1.2162757024 -0.3736547825 -1.8141755065 C -2.4551478127 0.0405754948 1.4591995445 C -2.4428749861 -0.7212879023 0.2870562334 C -2.2744972557 1.5351259258 1.4801425104 C 2.0040420516 1.4077733007 -0.1864773916 C -2.6844391514 -0.6002873892 2.6727193212 C 3.5633714432 -0.2378073683 0.6357595205 C 2.2646929554 0.2373621847 0.5232098036 C -2.6583763345 -2.0968619275 0.3571409814 C 0.6225554177 1.9184073367 -0.3232323121 C 3.0685826803 2.0854865475 -0.7794232396 C -2.2054538677 -0.1261430165 -1.0483967743 C -2.9142831955 -1.9652138002 2.7347948742 C -2.9022355489 -2.7185998799 1.5702498884 C 4.6209382592 0.4459135274 0.0489280317 C 4.3641093502 1.6112135412 -0.6552182112 C 3.7927836548 -1.5300612820 1.3526720116 C 0.2889634709 2.7784519842 -1.4983110479 C -3.2488509025 0.7866651776 -1.5879696683 C -3.8957478622 2.2201199905 -3.3286949419 C 0.7703123648 -1.4153678769 -2.1858171980 H -1.8883683137 1.8436420575 2.4554350196 H -3.2346269662 2.0354490495 1.3416566397 H -2.6791534511 -0.0159042299 3.5850735850 H 1.4411710088 -0.3065659206 0.9673085744 H -2.6553763081 -2.6850462714 -0.5515903846 H 2.8941454502 2.9973925389 -1.3347906440 H -3.0934005061 -2.4387752294 3.6910405717 H -3.0752769835 -3.7857618036 1.6045591702 H 5.6367387746 0.0842285049 0.1265552636 H 5.1811973060 2.1521324644 -1.1123254849 H -0.7772624028 2.8260634047 -1.6976957853 H 0.6366703848 3.7997949940 -1.3275432010 H 0.7883897298 2.4121065398 -2.3940775362 H -4.8178826895 1.6897488794 -3.5620699543 H -4.1158018446 3.0677403795 -2.6810005126 H -3.4445151957 2.5793234588 -4.2487113509 H 1.2429769571 -0.4767035957 -2.4784531611 H 1.4928353391 -2.0302633028 -1.6543821636 H 0.4320836840 -1.9471113428 -3.0766396042 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/trifloxystrobin/water/CONF16/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction trifloxystrobin CONF16 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/trifloxystrobin/water/CONF16/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 trifloxystrobin CONF16 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/trifloxystrobin/water/CONF16/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point trifloxystrobin CONF16 water 0 1