%chk=000150096.chk %nprocshared=8 %mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000150096 0 1 S -5.907300 1.252500 0.8405000 O 5.142200 3.763100 0.8026000 O -7.214600 1.126500 1.457300 O -4.828100 1.928800 1.532500 N -7.6099999E-02 -0.9584000 -1.376900 N 3.553200 -1.003400 0.7192000 N -5.409700 -0.3040000 0.2965000 N 3.541900 4.976400 -0.3044000 C 1.154500 -0.9736000 -0.6660000 C 1.854900 0.2205000 -0.4669000 C 1.654700 -2.182600 -0.1720000 C 3.067000 0.1583000 0.2412000 C 2.874500 -2.150700 0.5246000 C 1.375800 1.449700 -0.9526000 C -1.403900 -0.7959000 -0.9602000 C 3.769000 1.343800 0.4428000 C 0.9719000 -3.397300 -0.3577000 C 3.295700 2.567000 -3.8300000E-02 C 3.377700 -3.351100 1.019000 C 2.096700 2.620600 -0.7376000 C -2.446200 -0.8230000 -1.894000 C -1.701600 -0.6042000 0.3939000 C 1.496400 -4.583600 0.1465000 C -4.056700 -0.4696000 -0.1282000 C 2.701800 -4.560100 0.8362000 C -3.768100 -0.6602000 -1.479400 C -3.023400 -0.4417000 0.8085000 C 4.057800 3.783800 0.1943000 C -6.150100 2.068400 -0.7215000 H 4.6599999E-02 -1.093700 -2.376100 H 0.4442000 1.525200 -1.507400 H 4.708900 1.301100 0.9915000 H 2.9500000E-02 -3.452200 -0.8963000 H 4.320600 -3.358900 1.562900 H 1.667000 3.528700 -1.141700 H -2.236700 -0.9701000 -2.950700 H -0.9174000 -0.5805000 1.146100 H 0.9679000 -5.520600 7.9999998E-04 H 3.120100 -5.480300 1.233500 H -4.565000 -0.6826000 -2.218200 H -3.233300 -0.3071000 1.866500 H -6.094300 -0.8009000 -0.2892000 H -5.193900 2.146400 -1.241200 H -6.540300 3.068600 -0.5200000 H -6.874300 1.502300 -1.310200 H 2.672900 5.082100 -0.8118000 H 4.058200 5.838800 -0.1614000 %chk=000150096-Freq.chk %nprocshared=8 %mem=21GB #p freq=noraman PBEPBE/SDD 000150096 0 1 S -5.376720 2.434094 0.278633 O 4.451714 3.998119 0.652840 O -6.677667 3.020015 1.062451 O -3.865588 2.941787 0.642331 N -0.268460 -1.719279 -1.070023 N 3.708922 -1.027842 0.437855 N -5.311711 0.299578 0.541533 N 2.307518 4.879633 0.634749 C 1.019497 -1.457192 -0.534605 C 1.511172 -0.127317 -0.335028 C 1.882077 -2.568981 -0.264479 C 2.865303 0.025374 0.194950 C 3.240235 -2.291015 0.192969 C 0.781073 1.063597 -0.677122 C -1.511280 -1.200490 -0.663218 C 3.370407 1.345156 0.451678 C 1.471217 -3.940909 -0.401194 C 2.607919 2.479084 0.179045 C 4.136981 -3.392342 0.426877 C 1.307015 2.324548 -0.423143 C -2.650573 -1.434814 -1.493448 C -1.678765 -0.484007 0.559540 C 2.365443 -4.981772 -0.158090 C -4.083486 -0.208586 0.091289 C 3.716080 -4.705762 0.245858 C -3.906332 -0.930035 -1.134096 C -2.938427 0.002379 0.924905 C 3.204027 3.828802 0.500324 C -5.620692 2.847963 -1.598322 H -0.310081 -2.470945 -1.762649 H -0.199923 0.980548 -1.150688 H 4.379417 1.446357 0.861254 H 0.433281 -4.177893 -0.661542 H 5.150212 -3.144436 0.756812 H 0.731663 3.206024 -0.727822 H -2.531922 -1.994481 -2.429552 H -0.823085 -0.326693 1.221230 H 2.034400 -6.021115 -0.258278 H 4.405578 -5.536872 0.428187 H -4.769596 -1.102146 -1.790284 H -3.077792 0.542855 1.864679 H -6.111917 0.007133 -0.060239 H -4.829775 2.313866 -2.143180 H -5.508718 3.938930 -1.670245 H -6.633612 2.516597 -1.865627 H 1.297854 4.749623 0.642859 H 2.687717 5.799164 0.857025