%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization Isofenphos CONF131 gas 0 1 S 2.6645450298 2.1671147559 0.5980773184 P 1.7462309912 0.6419706974 -0.1339877765 O 0.1827688137 0.8644763987 -0.5767656866 O 2.3038243496 0.1398366387 -1.5514404807 O -3.0574605470 -1.4513006572 -0.6130076065 O -0.8620997578 -1.7650492108 -0.3658002121 N 1.6443330234 -0.6634461090 0.8463413181 C 2.6797906958 -1.0747994867 1.7857310326 C 2.0253402668 -1.6728058294 3.0218041241 C 3.6747773288 -2.0356304250 1.1462697283 C -0.8202897426 1.1526703043 0.2974440074 C -1.8740429220 0.2472033035 0.4421467713 C 2.8789095736 1.0301810551 -2.5102751547 C -3.2347332797 -2.7514568825 -1.2086623579 C -0.8513166155 2.3772172363 0.9505375411 C -2.9590214440 0.6015865282 1.2431006633 C -1.8462625261 -1.0832892903 -0.2212388446 C -1.9230270812 2.6941826904 1.7669954756 C -2.9797130183 1.8084054767 1.9175632078 C -2.8400473202 -2.7175908402 -2.6736722119 C -4.6945343287 -3.1055372306 -1.0091538175 C 1.8602927409 1.9338789566 -3.1693536598 H 3.2082662653 -0.1660918542 2.0814994065 H 0.9791363540 -1.3740663520 0.5580349238 H 2.7780948697 -1.9425578917 3.7626727776 H 1.4674933546 -2.5792390056 2.7757234614 H 1.3358202360 -0.9634748373 3.4772669214 H 4.1485883766 -1.5852503971 0.2743199995 H 4.4593645237 -2.3122331318 1.8514173783 H 3.1796182217 -2.9532252498 0.8221496688 H 3.6615764263 1.6234789928 -2.0312422017 H 3.3508412893 0.3806655721 -3.2473597172 H -2.6052796995 -3.4708954905 -0.6783177570 H -0.0357965448 3.0727958193 0.8108385293 H -3.7880435504 -0.0838675125 1.3505737072 H -1.9342570119 3.6464781640 2.2802420084 H -3.8202856615 2.0609937198 2.5490625516 H -3.4378586158 -1.9885346869 -3.2222768320 H -1.7869907699 -2.4753221968 -2.8037859052 H -3.0116465201 -3.6962720007 -3.1227831708 H -4.9624724732 -3.1190502571 0.0472308194 H -4.8926100600 -4.0972802226 -1.4151062586 H -5.3482940066 -2.3978649155 -1.5202879239 H 2.3415287145 2.4950923563 -3.9711367750 H 1.4486952974 2.6549354714 -2.4642655378 H 1.0392632641 1.3629430890 -3.6007039486 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction Isofenphos CONF131 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 CONF131 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 CONF131 gas 0 1