%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Spiropidion CONF15 octanol 0 1 Cl 6.1114282491 0.8102504317 -0.1275385207 O -0.5294924152 -1.0336352177 -0.4636624149 O -5.3824400316 -0.5535911487 -0.0930968628 O -0.1048587921 3.5497292903 0.5960074269 O 0.5176320216 -2.8877206920 -0.4703567230 O 0.7044584185 -1.5777154850 1.3493964126 N -1.8968497674 2.1262915283 0.4356877582 N -4.2458129249 -1.3552339324 -0.3553645234 C -2.1570648051 0.7350022699 0.0887272833 C -2.8700817844 0.0042318315 1.2419649106 C -2.9905550701 0.6404255818 -1.2019503332 C -0.7454357865 0.2488607921 -0.0851111047 C -3.4271901105 -1.3627107633 0.8455220361 C -3.5308908558 -0.7615152636 -1.4742289995 C 0.1646610892 1.1981933931 0.1182417072 C -0.5831368057 2.4398974680 0.4173903979 C -2.9332591308 3.1174502104 0.5666566963 C 1.6298688546 1.1226805729 0.0462961132 C 2.2614886992 0.8890154683 -1.1820574756 C 2.3831746361 1.2756830712 1.2185264977 C 0.2947611494 -1.8235895243 0.2524963081 C -6.5510038752 -1.3002514061 -0.3369818993 C 3.6494234439 0.7960026572 -1.2244518422 C 3.7682827072 1.1787854444 1.1533344829 C 1.4841222822 0.7393238146 -2.4568821091 C 1.7336783224 1.5426942763 2.5438555210 C 4.3830021408 0.9375973281 -0.0616823473 C 1.3742968604 -3.9054283036 0.0889402421 C 1.4638583418 -5.0197478599 -0.9183959142 H -3.6951189480 0.6325391746 1.5843882782 H -2.1905857947 -0.1043532250 2.0906119928 H -2.4003996827 0.9842191679 -2.0544629076 H -3.8347056319 1.3273551767 -1.1104909817 H -2.6265013764 -2.0838104815 0.6725601322 H -4.0185947625 -1.7665457726 1.6691167155 H -4.1969591817 -0.7325978141 -2.3386107009 H -2.7278126060 -1.4519970580 -1.7373625501 H -3.2042442072 3.5644344326 -0.3916937971 H -2.5986377689 3.9109923150 1.2306898084 H -3.8259991596 2.6766723911 1.0047004457 H -7.3926358235 -0.6400985105 -0.1226622554 H -6.6269068831 -2.1795891664 0.3101617225 H -6.6277246671 -1.6274574721 -1.3788600804 H 4.1476342864 0.6168715336 -2.1686467629 H 4.3581340334 1.2860680982 2.0546600384 H 1.0324294195 -0.2509901112 -2.5400973009 H 2.1324832492 0.8687348978 -3.3225353778 H 0.6792249202 1.4706803563 -2.5319824411 H 2.3877593428 1.2489242561 3.3639393624 H 0.7928325916 1.0054073830 2.6607656368 H 1.5189871746 2.6054125139 2.6679954779 H 2.3559808160 -3.4746524618 0.2894575155 H 0.9505944730 -4.2576291313 1.0301458833 H 2.1245924754 -5.7942198049 -0.5293845188 H 0.4916202124 -5.4749328122 -1.1048898965 H 1.8782519847 -4.6749300987 -1.8652745140 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction Spiropidion CONF15 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum Spiropidion CONF15 octanol 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point Spiropidion CONF15 octanol 0 1