%mem=7700MB %nproc=4 %nosave %chk=Ag10pyr.chk #P b3lyp/lanl2dz Opt Pop=Regular nosymm Density=Current geom=connectivity Freq=Raman Ag10pyr 0 1 Ag Ag 1 B1 Ag 2 B2 1 A1 Ag 2 B3 1 A2 3 D1 Ag 4 B4 2 A3 1 D2 Ag 3 B5 2 A4 1 D3 Ag 6 B6 3 A5 2 D4 Ag 7 B7 6 A6 3 D5 Ag 6 B8 3 A7 2 D6 Ag 4 B9 2 A8 1 D7 N 1 B10 7 A9 6 D8 C 11 B11 1 A10 7 D9 C 11 B12 1 A11 7 D10 C 12 B13 11 A12 1 D11 H 12 B14 11 A13 1 D12 C 13 B15 11 A14 1 D13 H 13 B16 11 A15 1 D14 C 16 B17 13 A16 11 D15 H 14 B18 12 A17 11 D16 H 16 B19 13 A18 11 D17 H 18 B20 16 A19 13 D18 B1 6.81258446 B2 2.96701926 B3 2.96909952 B4 2.83384032 B5 2.87763121 B6 2.83440014 B7 2.83471019 B8 2.83426908 B9 2.83437349 B10 2.04000000 B11 1.34720531 B12 1.34740109 B13 1.40687800 B14 1.10458350 B15 1.40696295 B16 1.10465832 B17 1.39597659 B18 1.09742843 B19 1.09743617 B20 1.09926428 A1 42.47151976 A2 42.46872011 A3 61.48463274 A4 119.13512991 A5 101.76651139 A6 90.01821378 A7 60.49170665 A8 61.45604194 A9 137.50793350 A10 121.39472635 A11 121.39472635 A12 123.48284293 A13 115.72000132 A14 123.49687293 A15 115.70966012 A16 118.50535494 A17 120.36345553 A18 120.36184316 A19 120.62194021 D1 -179.97640600 D2 53.60498193 D3 -34.30194365 D4 25.14002056 D5 59.78921705 D6 108.35166317 D7 -53.60929118 D8 126.41437981 D9 44.77311185 D10 -135.22688815 D11 180.00000000 D12 0.00000000 D13 179.99328424 D14 0.00450086 D15 0.00509590 D16 179.99407098 D17 -179.99624127 D18 179.93544289 1 8 1.0 9 1.0 6 1.0 7 1.0 11 1.0 2 5 1.0 10 1.0 3 1.0 4 1.0 3 9 1.0 6 1.0 5 1.0 10 1.0 4 10 1.0 8 1.0 7 1.0 5 1.0 5 6 1.0 7 1.0 6 7 1.0 9 1.0 7 8 1.0 8 9 1.0 10 1.0 9 10 1.0 10 11 12 1.5 13 1.5 12 14 1.5 15 1.0 13 16 1.5 17 1.0 14 18 1.5 19 1.0 15 16 18 1.5 20 1.0 17 18 21 1.0 19 20 21 --link1-- %chk=Ag10pyr.chk #p b3lyp/lanl2dz Opt=CalcAll Geom=AllCheck Pop=Regular nosymm Density=Current Freq=Raman --link1-- %chk=Ag10pyr.chk #p b3lyp/lanl2dz Opt=(CalcAll,VTight) SCF=Tight Geom=AllCheck Pop=Regular nosymm Int=UltraFine Density=Current Freq=Raman --link1-- %chk=Ag10pyr.chk #p b3lyp/lanl2dz Opt=(CalcAll,VTight) SCF=(Tight,NBORead) Geom=AllCheck Pop=Regular nosymm Int=UltraFine Density=Current Freq=Raman $NBO bndidx $END