%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization polyoxin CONF209 gas -1 1 O 0.8420978492 2.2247213937 0.5152353267 O 1.1017110322 4.6562000573 -1.4218108036 O 3.5055394666 3.7592834337 -1.1769845088 O -0.2065676323 -0.8983864893 -0.8808936049 O 1.2327684802 0.2976528572 -2.1052864186 O 4.9021640479 2.1900443290 0.7034593135 O -3.4243195567 2.0749686553 -1.6261490900 O -5.4315426702 -0.8624845463 1.1272550921 O -2.4624234952 -1.1030112291 1.5023569764 O 4.9096572609 -2.2463571332 1.5667145062 O 0.6774631754 -2.4068078475 1.0166824513 O -2.5332290620 -3.7596977044 0.5707760593 O -2.7466616339 -4.5048998054 -1.5520981642 N 2.8842698695 1.1402352378 0.8436131676 N -1.7732813782 1.1688594257 -0.3569126727 N 4.8413569960 -0.0121986448 1.2160789364 N -5.3119780174 1.6905744969 0.3559556508 N -0.7907986497 -4.7164442189 -0.3939824854 C 0.1519414720 2.6031938015 -0.6873136872 C 1.1969656070 3.2622941394 -1.5882154723 C 2.5384475777 2.7504593044 -1.0506813703 C 2.2075078259 2.3917280770 0.4142941932 C -0.6559234921 1.4214222091 -1.2343923630 C 0.2101013468 0.1474218196 -1.4391020298 C 2.2022181012 -0.0343556526 1.0061108508 C 4.2469821657 1.1778460650 0.9048430748 C -3.0504333575 1.4569402020 -0.6422278433 C -4.0590399568 0.9520815490 0.3973946757 C -4.4166841963 -0.5403861898 0.2165307969 C 2.7975870180 -1.2192960728 1.2222034436 C -3.2298713294 -1.4824302918 0.3776146928 C 4.2353291816 -1.2612342789 1.3521226410 C 2.0453569357 -2.5236997669 1.2591744245 C -3.6868345189 -2.9298512001 0.5008376266 C -2.0808893546 -4.3254795500 -0.5631545493 H -0.5719264762 3.3750088399 -0.4114916187 H 1.0630133856 2.9755081937 -2.6365031580 H 2.8154200641 1.8425408578 -1.5902476653 H 2.5502320474 3.1810707840 1.0943685108 H -1.0556610061 1.7287787017 -2.2048948422 H -1.6114496842 0.5387773823 0.4172527803 H 2.0047108826 4.9940619551 -1.4404884615 H 4.2611485774 3.4880244045 -0.6383618592 H 1.1313048423 0.0472559362 0.9441383917 H -3.6352998888 1.0631592621 1.3984614700 H -4.7716409060 -0.6721217629 -0.8213353882 H 5.8498630080 0.0064583426 1.2639660006 H -2.6260748239 -1.3947278001 -0.5345202449 H -5.2038889539 2.5799672773 0.8236518090 H -5.5185574083 1.9102909306 -0.6129240135 H 2.1703844081 -2.9932707625 2.2394642597 H 2.5341270903 -3.1991570208 0.5415793030 H -4.2333270799 -3.0808721841 1.4305370450 H -4.3293076399 -3.2151715694 -0.3341591814 H -5.9850980237 -0.0664090014 1.1506416152 H -1.6428312575 -1.6112149879 1.4884349233 H 0.4930964298 -1.9086904127 0.1725353284 H -0.2342754986 -4.1748795579 0.2564855200 H -0.3203873733 -4.9755752230 -1.2433483627 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction polyoxin CONF209 gas -1 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 polyoxin CONF209 gas -1 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point polyoxin CONF209 gas -1 1