%chk=/home/paulapla/almacen/ADAMA/censo_results/triadimefon/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization triadimefon CONF2 water 0 1 Cl 5.4293415389 -0.4925122419 0.4903366732 O -0.2859601296 -0.3799431780 -0.7979149408 O -3.2058122840 -0.0158756437 -1.2529684676 N -1.3383963467 1.5442796024 0.0028851572 N -1.4491598367 2.2901184489 1.1102283199 N -1.5202215014 3.5766679255 -0.7260189405 C -2.9497988428 -1.8645865919 0.2649680509 C -2.5574819810 -0.5630965669 -0.3986754796 C -1.2523955870 0.1103695644 0.0811128433 C -3.4990240449 -1.4818261064 1.6514496808 C -4.0381877825 -2.5601334036 -0.5459860230 C -1.7472653426 -2.7985650223 0.4305668494 C 1.0307679127 -0.3604331813 -0.4283509956 C -1.3891901405 2.3233953544 -1.0818822944 C 1.5185752289 0.2855666408 0.6988740783 C 1.8968525170 -1.0456395447 -1.2730457852 C -1.5557877589 3.4952250775 0.6192506553 C 2.8780674399 0.2395832732 0.9798514420 C 3.2502422739 -1.0868905323 -0.9934450061 C 3.7346948760 -0.4428497024 0.1362831423 H -1.0388341068 -0.1352797021 1.1247535375 H -2.7558212776 -0.9867608683 2.2789854650 H -4.3685597386 -0.8279536911 1.5745986797 H -3.8079905744 -2.3878154510 2.1745597023 H -4.9282616876 -1.9426721384 -0.6584338131 H -4.3372701561 -3.4778170488 -0.0402733553 H -3.6860939075 -2.8323860606 -1.5412173623 H -1.2945892976 -3.0568939649 -0.5266961032 H -2.0839121809 -3.7251559928 0.8958560429 H -0.9711335521 -2.3892556995 1.0783784856 H -1.3099412110 1.9555513718 -2.0916707870 H 0.8818443029 0.8391755280 1.3749951267 H 1.5112150219 -1.5493875637 -2.1496733384 H -1.6558903387 4.3567221679 1.2600294338 H 3.2529186783 0.7455743991 1.8584943251 H 3.9173289212 -1.6238924628 -1.6534381699 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimefon/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction triadimefon CONF2 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimefon/water/CONF2/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 triadimefon CONF2 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimefon/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point triadimefon CONF2 water 0 1