%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization Isofenphos CONF136 gas 0 1 S 2.4704208071 2.0479574631 0.3213506126 P 1.3429815922 0.5770720394 -0.1910492506 O -0.0769290575 0.9563657039 -0.9045628767 O 1.8516005390 -0.3082113836 -1.4297130441 O -1.2711303831 -1.4782131596 -0.7581798015 O -3.4477854363 -1.2138408941 -1.2014461772 N 0.9769662232 -0.4526923688 1.0393540386 C 1.2650005409 -0.2697212553 2.4572258684 C 0.0570053087 0.2774311360 3.2060652189 C 1.7483314643 -1.5886017296 3.0455478753 C -1.1589653146 1.3569158873 -0.1794639165 C -2.2923709810 0.5431987919 -0.1136893017 C 3.2439025890 -0.5239067958 -1.6608309260 C -1.2023090256 -2.7318008196 -1.4676544473 C -1.1575385007 2.6121047587 0.4152834008 C -3.4230025887 1.0260844744 0.5437582833 C -2.4124375369 -0.7929164468 -0.7622659110 C -2.2794937597 3.0546752084 1.0942299597 C -3.4160683660 2.2616915056 1.1629162437 C -0.0757174631 -3.5187437788 -0.8280500131 C -0.9621338305 -2.4680360635 -2.9417213218 C 3.8816914095 -1.4368031983 -0.6356921126 H 2.0752252677 0.4585842708 2.5180364054 H 0.2928088852 -1.1662465445 0.8247400396 H -0.7962669846 -0.3995296285 3.1253854175 H -0.2455901565 1.2445813555 2.8056358394 H 0.2814789636 0.4057262038 4.2657764703 H 0.9710974754 -2.3554461710 2.9935716419 H 2.6234580678 -1.9583490187 2.5114765069 H 2.0162008851 -1.4682562087 4.0955072597 H 3.2977876760 -0.9658318488 -2.6559119355 H 3.7628592414 0.4373583108 -1.6905776436 H -2.1461538185 -3.2652596856 -1.3339793007 H -0.2770477633 3.2349286206 0.3307270676 H -4.3130069177 0.4119529907 0.5675693228 H -2.2671396310 4.0311831706 1.5598215017 H -4.2974695884 2.6121970132 1.6819827995 H -0.2628332875 -3.7013085279 0.2312039150 H 0.0183455152 -4.4893005206 -1.3145227320 H 0.8778506479 -2.9990641346 -0.9299024555 H -0.8615359600 -3.4138933186 -3.4751787929 H -0.0473287759 -1.8928111521 -3.0854137000 H -1.7908969182 -1.9241521176 -3.3924063725 H 4.9063125892 -1.6583973307 -0.9354634275 H 3.3455260773 -2.3817040957 -0.5497656539 H 3.9203403404 -0.9699313596 0.3482435552 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction Isofenphos CONF136 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 Isofenphos CONF136 gas 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point Isofenphos CONF136 gas 0 1