%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization metconazole_cis CONF50 octanol 1 1 Cl 4.8797277199 2.9717774030 1.7151889282 O -2.2306896123 -0.7812679118 -1.8984747049 N -1.0126977895 -2.7480792744 -0.3195958791 N -0.7352677461 -3.1034468612 -1.5766429929 N 0.8493730731 -3.8940915341 -0.3180899610 C -2.2468872096 -0.5926248752 -0.4962327196 C -3.5330650520 0.1613498247 -0.0361285600 C -1.0740905777 0.3037034619 0.0027528536 C -3.1255432171 1.6172810279 -0.2884449127 C -1.6826997660 1.7124045530 0.2043074943 C -2.2063635410 -2.0083386126 0.0726604624 C 0.1541715641 0.3216462694 -0.9188079060 C -3.7972567244 -0.0377441701 1.4604643491 C -4.7827621602 -0.2365908381 -0.8112824067 C 1.3310583721 0.9958343920 -0.2691256302 C -0.0360587311 -3.2459975486 0.4222915341 C 2.0956372657 0.3158434696 0.6770757482 C 1.6888343438 2.3032357573 -0.5821969162 C 3.1824086638 0.9137844176 1.2939751241 C 2.7723501218 2.9221793221 0.0262299027 C 0.3951406086 -3.7865811418 -1.5545059747 C 3.5136921776 2.2180639225 0.9595890625 H -0.7503836459 -0.0853344233 0.9730524107 H -3.7952629528 2.3204095288 0.2101911046 H -3.1812898626 1.8467144375 -1.3579098923 H -1.1255811602 2.4785171594 -0.3365871326 H -1.6501638332 1.9964232797 1.2567092967 H -3.0734784498 -2.5902050493 -0.2455232444 H -2.1859040358 -1.9988095011 1.1586300823 H -0.0853089973 0.8390823195 -1.8509469359 H 0.4535514138 -0.6911693031 -1.1950758676 H -4.5688333600 0.6601212598 1.7900336905 H -4.1652422512 -1.0411509136 1.6835209075 H -2.9185383180 0.1384004585 2.0837448209 H -5.6429670743 0.3215399930 -0.4362701569 H -4.7029425800 -0.0231420127 -1.8771078887 H -5.0183878589 -1.2974765090 -0.6977027968 H -2.1981619800 0.0655616693 -2.3582870758 H -0.0112884811 -3.1226885663 1.4937398524 H 1.8476659158 -0.7077904904 0.9342164398 H 1.1203185673 2.8550298623 -1.3211124702 H 3.7672807101 0.3649778694 2.0200561990 H 3.0338935857 3.9392056045 -0.2340619887 H 0.8512402961 -4.1846677474 -2.4467273820 H -1.3092759557 -2.7881888821 -2.3541578031 --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 metconazole_cis CONF50 octanol 1 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 metconazole_cis CONF50 octanol 1 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 metconazole_cis CONF50 octanol 1 1