%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Milbemectin CONF32 octanol 0 1 O 3.5021276651 -0.1841220842 1.0053239393 O 3.5455264759 -1.7421219935 -0.7119530339 O -0.4948541772 -0.9570378876 0.3479921491 O -5.1811256247 0.5481154943 0.6933936095 O -3.2815772953 -0.6531131448 -1.9893599555 O -5.1096853090 -1.8684592111 1.8801346870 O -0.8446125048 -2.3427515272 -1.3723199833 C 3.2244466048 -1.5144464205 0.6361671077 C 1.7314042387 -1.8172384758 0.7720609905 C -3.4588504141 -0.4986363242 -0.6081666321 C 0.8988879272 -0.7786331716 0.0395498055 C 4.0637805865 -2.4006883385 1.5471859154 C 5.8087401068 -2.5160016454 -0.2623594839 C -4.9549886382 -0.5465348962 -0.1772607216 C 5.5463487469 -2.2838511382 1.2243458784 C 1.2781991565 0.6144701333 0.4952485375 C 2.7737366707 0.8229091363 0.3163236483 C -2.6923492852 -1.6888588369 0.0335512524 C 4.9145628025 -1.5908101567 -1.0866645225 C -5.4197639944 -1.8496485240 0.5017985551 C -3.0402931485 0.8556312856 -0.0906831613 C -3.4262067737 -2.9520422834 -0.3261859351 C -1.2538928670 -1.7142679754 -0.4282706404 C -4.7381679912 -3.0362718673 -0.1288023321 C -3.9482993576 1.1604934401 1.0518190554 C 3.2437709745 2.1678593868 0.8651532847 C 7.2819082242 -2.3196878321 -0.5916228974 C 4.9677027708 -1.8559612127 -2.5773836479 C -2.1315756630 1.6479122734 -0.6639373713 C -5.5619196045 -4.2370264274 -0.4536569706 C 2.5822859525 3.3023095443 0.1473456468 C 1.6913353780 4.1748217140 0.6276261192 C -1.7558273656 2.9740768159 -0.2088694477 C 1.0869572185 5.2137623849 -0.2777120675 C -0.4427515107 5.1081661842 -0.4107680284 C -0.8474316385 3.7316401386 -0.8338085773 C 1.1940916943 4.1913486107 2.0418910657 C -0.9513372525 6.1432054490 -1.4146221996 H 1.4711421033 -1.8030142083 1.8345345977 H 1.5306908601 -2.8230975909 0.3973840832 H 1.0409603193 -0.8631455887 -1.0400259354 H 3.7382183918 -3.4356031160 1.4072431748 H 3.8656949716 -2.1460994682 2.5907281898 H -5.5676360923 -0.4115753190 -1.0764155273 H 5.5301925338 -3.5505949792 -0.5030217939 H 5.9227340226 -1.2968299697 1.5120587249 H 6.1085748356 -3.0101124685 1.8166283879 H 0.7354385007 1.3613245018 -0.0857116495 H 1.0093099204 0.7553689645 1.5482415852 H 3.0088125172 0.7882620393 -0.7567384549 H -2.6945951818 -1.5472269096 1.1175320510 H 5.2351438055 -0.5540855816 -0.9059548297 H -6.5064999434 -1.9275003657 0.3624005583 H -2.8736490696 -3.7837243687 -0.7476672070 H -4.1212826374 2.2270032503 1.2045076721 H -3.5649638418 0.7503064609 1.9960571428 H 3.0583811128 2.2004977054 1.9408474782 H 4.3280714213 2.2318790753 0.7251857841 H 7.5228302339 -2.6151182239 -1.6132217799 H 7.5811755368 -1.2759603402 -0.4672452208 H 7.9073759702 -2.9195452712 0.0721491763 H 4.7286818664 -2.8963146893 -2.8079305443 H 4.2604004492 -1.2176984573 -3.1097620049 H 5.9584300105 -1.6412352414 -2.9764377285 H -3.7262257485 0.0724811485 -2.4438980619 H -1.6097871254 1.2825878637 -1.5449347620 H -6.3399616139 -3.9944335309 -1.1820064446 H -6.0746101391 -4.6157723852 0.4342921705 H -4.9572574171 -5.0451575523 -0.8649671895 H 2.8482409728 3.3895192884 -0.9042312050 H -5.5338599749 -1.1044057846 2.2880948706 H -2.2333288065 3.3634484454 0.6861633338 H 1.5346576084 5.1421503901 -1.2736860800 H 1.3222301982 6.2154716883 0.1000774034 H -0.9002515170 5.3231564851 0.5603423155 H -0.3638531615 3.3438267411 -1.7298032029 H 1.1597703251 5.2122098923 2.4294697777 H 1.8056309746 3.6015339700 2.7220306901 H 0.1748743471 3.7998319649 2.1040452897 H -0.5590133740 5.9511565023 -2.4156941550 H -2.0402884218 6.1329597511 -1.4765277771 H -0.6438495719 7.1507606791 -1.1272197284 --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 Milbemectin CONF32 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 Milbemectin CONF32 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 Milbemectin CONF32 octanol 0 1