%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/mandestrobin/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization mandestrobin CONF1 water 0 1 O -1.1748579078 -1.2030909422 -1.3718565504 O 2.7798358619 0.4949814545 -1.6121328815 O 1.5502318996 1.9366511138 1.3769474989 N 1.5885785679 2.6834457600 -0.7491741836 C 2.0624734560 -0.6940739166 0.3995033413 C 0.9063765689 -1.3112232761 -0.0971423272 C 2.6614271590 0.5536663862 -0.2164741768 C 0.1812942331 -0.8029076071 -1.3241830041 C 2.7024408462 -1.2347494929 1.5093649721 C 0.4345572067 -2.4565862892 0.5390897451 C -2.0859937952 -0.5475973190 -0.6068050675 C 1.8649617102 1.7911095933 0.1964537301 C -3.4206268209 -0.9217081314 -0.8024698462 C 2.2174512409 -2.3682472665 2.1425355662 C 1.0769862912 -2.9815778133 1.6505092298 C -1.7512889012 0.4374360908 0.3158765589 C -2.7349882795 1.0951008469 1.0509440827 C -4.3881102307 -0.2580043927 -0.0588204322 C -4.0631884126 0.7381956690 0.8524619041 C -3.7849582075 -1.9969079828 -1.7813306009 C -2.3572483868 2.1673926717 2.0304993971 C 3.7415580387 -0.4369559118 -2.0627564760 C 0.8097466827 3.8708304235 -0.4783347183 H 3.6561426452 0.6976461094 0.2346134494 H 0.2495056611 0.2815444426 -1.4247380552 H 0.6323019071 -1.2327526512 -2.2205835016 H 3.6014610158 -0.7578920896 1.8809511476 H -0.4511334432 -2.9544601888 0.1668997366 H 2.7302511323 -2.7693715060 3.0066623092 H 0.6856059181 -3.8717768690 2.1252748684 H -0.7197263772 0.7071650098 0.4918651541 H -5.4274975640 -0.5308256837 -0.1999713464 H -4.8482280456 1.2331467189 1.4113342932 H -4.8630193311 -2.1514516621 -1.7952987330 H -3.3203867922 -2.9528184268 -1.5312274327 H -3.4752420671 -1.7500668831 -2.7984656170 H 1.8419155589 2.4755317261 -1.7015909050 H -2.7483778993 3.1391729584 1.7242885606 H -2.7615388653 1.9611687236 3.0224362698 H -1.2761176335 2.2626623982 2.1242713944 H 3.4808231289 -1.4650687331 -1.7957197656 H 3.7824435635 -0.3623551900 -3.1478114482 H 4.7343431032 -0.2164948738 -1.6573227572 H 0.7437196478 4.4535380736 -1.3917377419 H -0.2028061175 3.6242731790 -0.1551729082 H 1.2756103584 4.4887615522 0.2875756310 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/mandestrobin/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction mandestrobin CONF1 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/mandestrobin/water/CONF1/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 mandestrobin CONF1 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/mandestrobin/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point mandestrobin CONF1 water 0 1