%chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanilides/pyrimisulfan/gas/CONF55/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization pyrimisulfan CONF55 gas 0 1 S -1.6227633960 -0.3512676716 -2.0967847352 F -1.3842526454 -2.9189151855 -1.7032049583 F -2.6265996942 -2.3190941271 -3.3913013034 O 1.3417952730 3.2551383189 -0.2892332502 O -3.0499987433 -1.6990108455 0.7900854360 O -0.5625299916 -0.3699196736 -3.0808902669 O -2.7436727162 0.5576638023 -2.1743192303 O 4.9275003640 1.3248029215 2.0472970519 O 2.7105412514 -2.3731620847 0.3259965312 N -0.9548025971 -0.2464037408 -0.5958490125 N 2.9580411451 1.5949358428 0.9098852594 N 1.8182136243 -0.2810014098 0.0703079104 C -0.3862536804 1.8012882787 0.5655574845 C -1.2963788198 0.7612685095 0.3440011795 C 0.8852367332 1.9440902667 -0.2683151921 C -2.4758713526 0.6820240092 1.0907663739 C -0.6566472382 2.7490166609 1.5428049074 C -2.7176104142 1.6517225317 2.0551679501 C -3.5249549182 -0.3850506879 0.8882285880 C -1.8201844516 2.6784538778 2.2858038443 C 1.9598073128 1.0171411379 0.2742886117 C -2.3251770617 -2.0497185484 -2.1139719217 C 3.9103677557 0.7996492394 1.3893813839 C 2.7815992728 -1.0728669635 0.5305320662 C 3.8796992856 -0.5753352258 1.2196424294 C -2.3125550291 -2.1330789435 1.8992673393 C 4.9640294610 2.7299339604 2.2394323699 C 1.5969083443 -2.8919306949 -0.3900280807 H 0.6668995619 1.6265498462 -1.2955162058 H 0.0342158568 3.5646966467 1.6991115757 H 0.0335977700 -0.5179700484 -0.5730234387 H -3.6269610340 1.5934965138 2.6412005446 H -4.0771222540 -0.1872109504 -0.0334472137 H -4.2500538465 -0.3055034752 1.7110223642 H -2.0290810670 3.4228468201 3.0423966061 H -3.2079235478 -2.1253756346 -1.4836893305 H 2.1505912332 3.2817795675 0.2406006016 H 4.6612368551 -1.2188225628 1.5945989049 H -2.0864604607 -3.1877192226 1.7480839102 H -1.3692410076 -1.5890024999 2.0173553942 H -2.8789233642 -2.0318811676 2.8335746180 H 4.0959770728 3.0855512774 2.7955401100 H 5.0195442405 3.2672209464 1.2919909178 H 5.8648319810 2.9236073501 2.8152705589 H 0.6675162873 -2.7547027843 0.1637097755 H 1.7905309188 -3.9547700121 -0.5036047378 H 1.4968835162 -2.4363584654 -1.3757495952 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanilides/pyrimisulfan/gas/CONF55/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction pyrimisulfan CONF55 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanilides/pyrimisulfan/gas/CONF55/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum pyrimisulfan CONF55 gas 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanilides/pyrimisulfan/gas/CONF55/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point pyrimisulfan CONF55 gas 0 1