%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization benfuresate CONF25 gas 0 1 S -2.6576956845 0.6532725363 0.2032467697 O 3.3794062937 -1.3180009109 -0.7706353791 O -1.5697929198 -0.0758874052 1.1791413446 O -3.7757647582 0.9308232561 1.0648201754 O -1.9993373079 1.7027247819 -0.5395868467 C 3.0680320542 1.0291372407 -0.4060935748 C 1.8688908377 0.2084547410 -0.0036250160 C 4.1057050026 -0.1034418497 -0.5711246063 C 2.1371697521 -1.1228726333 -0.2883793073 C 3.5021659424 2.0422693435 0.6452356243 C 2.7859478745 1.7252296229 -1.7407563473 C 0.6359999152 0.5909685493 0.4759216973 C 1.1965768159 -2.1152577397 -0.0874121146 C -0.3232848093 -0.3984125496 0.6676852943 C -0.0496300734 -1.7303269281 0.3947817655 C -3.0948374901 -0.6702279701 -0.9224137792 C -4.1675640998 -0.2031681949 -1.8925980013 H 4.7716312126 0.0454958019 -1.4220602220 H 4.7165537790 -0.2057813428 0.3329338990 H 3.6673105261 1.5679342331 1.6129072664 H 4.4277345711 2.5398758323 0.3495351902 H 2.7470052081 2.8178417662 0.7790823929 H 1.9601428684 2.4311001315 -1.6439218071 H 3.6624793244 2.2790398809 -2.0837806904 H 2.5155350881 1.0068491494 -2.5155603970 H 0.4116815551 1.6254345807 0.6994573872 H 1.4176591679 -3.1531236087 -0.2950611766 H -0.8093533267 -2.4786670926 0.5810879008 H -2.1864559734 -0.9746818167 -1.4436026940 H -3.4424713809 -1.5024303266 -0.3095697231 H -5.0732309667 0.0968055826 -1.3688742709 H -3.8216059767 0.6333718647 -2.4966392209 H -4.4235649624 -1.0201252380 -2.5653257473 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction benfuresate CONF25 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum benfuresate CONF25 gas 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point benfuresate CONF25 gas 0 1