%chk=000105826.chk %nprocshared=4 %mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000105826 1 1 S 0.4428000 0.7558000 -0.5087000 S 4.816500 -0.4930000 9.9399999E-02 O 3.200300 -0.3557000 0.3001000 O 0.8496000 -0.4234000 -1.259700 O 0.7570000 2.082700 -1.020700 O -5.369700 0.4136000 0.4325000 O 4.967400 -1.724400 -0.9600000 O 5.278300 0.7126000 -0.5632000 O 5.413400 -0.9090000 1.354900 N -3.895600 -1.917000 -3.3000000E-03 N -4.379600 -2.895000 -2.6000000E-03 C 1.159700 0.6439000 1.115100 C -1.277800 0.6494000 -0.2311000 C 2.673300 0.7200000 1.066200 C -1.908500 -0.5949000 -0.2273000 C -2.021700 1.808900 -1.2300000E-02 C -3.282800 -0.6793000 -4.4000000E-03 C -3.396100 1.724400 0.2106000 C -4.026500 0.4802000 0.2144000 H 0.7535000 1.459800 1.719800 H 0.8410000 -0.3166000 1.532900 H 2.993700 1.667600 0.6199000 H 3.076900 0.6631000 2.082700 H -1.340200 -1.507200 -0.3892000 H -1.549900 2.787400 -4.6000001E-03 H -3.969500 2.631200 0.3819000 H -5.638400 -0.5211000 0.4011000 H 4.433100 -2.526600 -0.7525000 %chk=000105826-Freq.chk %nprocshared=4 %mem=7GB #p freq=noraman PBEPBE/SDD 000105826 1 1 S 0.652819 -0.520841 0.108044 S 4.847237 -0.038039 -0.306906 O 3.441750 -0.598882 0.878681 O 0.529014 -2.137154 0.001806 O 1.300011 0.432834 -1.071937 O -5.146449 1.274321 -0.568552 O 3.850181 1.034752 -1.335478 O 5.864508 0.915225 0.471720 O 5.261809 -1.405283 -1.009226 N -4.467595 -1.509568 0.101707 N -5.230074 -2.382386 0.218274 C 1.396269 0.011950 1.881705 C -1.182418 0.067163 0.042839 C 2.809495 0.499747 1.620136 C -2.134042 -0.924667 0.190830 C -1.496485 1.402653 -0.324921 C -3.505897 -0.542762 -0.014004 C -2.838231 1.769277 -0.510197 C -3.878069 0.816663 -0.359130 H 0.707030 0.767439 2.293771 H 1.350076 -0.952703 2.410934 H 2.823824 1.446140 1.043593 H 3.312201 0.667630 2.594151 H -1.840708 -1.961252 0.403680 H -0.694385 2.128143 -0.499338 H -3.121131 2.786701 -0.793017 H -5.896095 0.629154 -0.492109 H 2.885556 0.661144 -1.385157