%chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanilides/pyrimisulfan/gas/CONF56/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization pyrimisulfan CONF56 gas 0 1 S -1.6300855682 -0.3670578362 -2.1342342558 F -1.1064060135 -2.8955525589 -1.9505144525 F -2.6532535674 -2.3554851260 -3.3944599181 O 1.3925976625 3.1610755866 -0.5185082351 O -3.0638857644 -1.6427201369 0.8761963585 O -0.5857779454 -0.2619330051 -3.1292068733 O -2.8195753254 0.4524442135 -2.1702382993 O 4.9195616529 1.4052907791 2.0102392914 O 2.5257159035 -2.4027742054 0.8703852872 N -0.9816731699 -0.2842902623 -0.6200891588 N 2.9719884161 1.5884908060 0.8211122138 N 1.7543615975 -0.3377952900 0.2420907577 C -0.3673969461 1.8092852331 0.4337375818 C -1.2943877610 0.7744116045 0.2747211004 C 0.9142942581 1.8636331138 -0.3944180868 C -2.4698869536 0.7479321659 1.0307432180 C -0.6198220517 2.8156526623 1.3550273136 C -2.6924573024 1.7729950099 1.9411883936 C -3.5290398270 -0.3206656843 0.8923959489 C -1.7812892699 2.8013099568 2.1051611453 C 1.9537513375 0.9699349216 0.2611045908 C -2.1819825741 -2.1127888017 -2.1645528594 C 3.8797420830 0.8330562257 1.4322424944 C 2.6629263417 -1.0910112476 0.8535678054 C 3.7735097032 -0.5469581209 1.4857674841 C -2.3515226219 -2.0125578477 2.0240167631 C 5.0509003305 2.8160467460 1.9354131205 C 1.4205031612 -2.9881623252 0.1974297888 H 0.7096717753 1.4616017577 -1.3940087726 H 0.0840284959 3.6283271572 1.4633144284 H -0.0041301564 -0.5848713603 -0.5697614242 H -3.5972947640 1.7595180200 2.5368208806 H -4.0791396373 -0.1763290362 -0.0389860416 H -4.2520852608 -0.1860007145 1.7101478362 H -1.9766659627 3.5907634018 2.8184754350 H -2.9401711999 -2.2989347519 -1.4049182696 H 2.2112679961 3.2091131070 -0.0052155334 H 4.5103430344 -1.1629319474 1.9788926635 H -2.1308717575 -3.0766440496 1.9453439570 H -1.4065739474 -1.4677164011 2.1287962022 H -2.9343273940 -1.8506407658 2.9398709105 H 4.2117865258 3.3271414919 2.4082401831 H 5.1370097678 3.1599643822 0.9039664374 H 5.9659643055 3.0538091755 2.4707151420 H 0.4692062754 -2.6733612240 0.6285176975 H 1.5336154540 -4.0609879541 0.3264118353 H 1.4251003737 -2.7523133334 -0.8666756167 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanilides/pyrimisulfan/gas/CONF56/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction pyrimisulfan CONF56 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanilides/pyrimisulfan/gas/CONF56/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum pyrimisulfan CONF56 gas 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanilides/pyrimisulfan/gas/CONF56/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point pyrimisulfan CONF56 gas 0 1