%chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/hexazinone/gas/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization hexazinone CONF1 gas 0 1 O 0.4544854426 -2.0158312928 0.2051691328 O 0.2102561264 2.5013830873 0.4017016495 N 0.4082214208 0.2609615642 0.0380793274 N -1.5538855635 -0.9901308490 0.2526888743 N -1.6961265335 1.3338805537 0.0833317215 N -3.6094536679 0.0879849591 -0.0506676463 C 1.8694751707 0.3822117801 -0.0918286394 C 2.6201154371 -0.0047885988 1.1804611681 C 2.4249951679 -0.3267596802 -1.3254246403 C 4.1079438757 0.2969217964 1.0175656011 C 3.9109386934 -0.0062882034 -1.4716102204 C 4.6858872379 -0.3899332118 -0.2152906388 C -0.1604271878 -0.9773085850 0.1554110037 C -0.3425852143 1.4487619289 0.2143540519 C -2.2566325580 0.1773653034 0.0810648600 C -2.1492039692 -2.2289901863 0.7342975749 C -4.3667288344 1.3158279700 0.0881860942 C -4.2047189705 -0.8619568371 -0.9734621280 H 2.0282586936 1.4507164941 -0.2395183969 H 2.4830485737 -1.0659361947 1.3961522799 H 2.2144787166 0.5573073897 2.0250480076 H 1.8792651414 0.0024323991 -2.2136149274 H 2.2972870697 -1.4066465453 -1.2463849564 H 4.6475028219 -0.0143321380 1.9146606884 H 4.2522953620 1.3792055205 0.9313492312 H 4.0406459787 1.0639324877 -1.6656066006 H 4.3150840409 -0.5279330927 -2.3419276602 H 5.7420451292 -0.1351430316 -0.3297099547 H 4.6405231678 -1.4757582995 -0.0804577977 H -2.2301447376 -2.9804885942 -0.0496466268 H -3.1353221112 -2.0165999358 1.1350651510 H -1.5322311659 -2.6413857226 1.5282439992 H -4.3119209408 1.9432122288 -0.8052836028 H -3.9995446735 1.8970255225 0.9284357475 H -5.4090275552 1.0541350314 0.2702334649 H -5.0582591800 -1.3682290157 -0.5200723334 H -3.4930562258 -1.6152338099 -1.2976428078 H -4.5538050671 -0.3437811377 -1.8713678967 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/hexazinone/gas/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction hexazinone CONF1 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/hexazinone/gas/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum hexazinone CONF1 gas 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/hexazinone/gas/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point hexazinone CONF1 gas 0 1