%chk=000219107.chk
%nprocshared=4
%mem=7GB
#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm

000219107

0 1
S 0.389856 -2.897632 -0.129012
O 0.573633 -3.722404 -1.311774
O -0.106709 -3.509267 1.076718
O 2.722735 2.561053 -1.165310
N -2.103733 0.189392 -0.891583
N -0.792000 -1.746030 -0.676892
N -0.573336 -0.142339 1.046627
N 3.781921 2.524443 0.854881
C -3.299529 0.744766 -0.185725
C -2.354632 -0.631388 -2.123307
C -4.091921 1.652139 -1.148059
C -4.216663 -0.341616 0.420694
C -1.553737 -1.942955 -1.942898
C -1.145473 -0.523709 -0.055249
C -5.218718 2.361762 -0.383312
C -5.516463 0.233189 0.894815
C -5.970516 1.435810 0.527304
C 1.804390 -1.983537 0.171436
C 2.032011 -1.437915 1.440008
C 2.724074 -1.756329 -0.862395
C 4.073133 -0.407513 0.631685
C 3.168037 -0.658205 1.673584
C 3.854809 -0.975024 -0.636530
C 5.255932 0.491788 0.860944
C 5.003136 1.903469 0.293187
C 2.639640 2.688147 0.042910
C 1.392975 3.101895 0.797368
C 0.188752 3.210967 -0.148267
C -1.035195 3.778129 0.563267
H -2.900417 1.382499 0.650022
H -3.429628 -0.829557 -2.296574
H -1.977804 -0.042875 -2.987886
H -3.415857 2.390485 -1.619629
H -4.522591 1.057836 -1.976002
H -4.425841 -1.139802 -0.322056
H -3.693499 -0.852270 1.256160
H -0.855082 -2.130059 -2.787347
H -2.214759 -2.831457 -1.855864
H -4.803739 3.198126 0.218565
H -5.916527 2.830901 -1.106617
H -6.084296 -0.413855 1.562982
H -6.923817 1.820343 0.887125
H -0.832267 0.754201 1.446727
H 1.312345 -1.612764 2.250902
H 2.554583 -2.195534 -1.852345
H 3.337079 -0.240291 2.662617
H 4.554828 -0.784457 -1.448011
H 5.504792 0.551586 1.939665
H 6.163334 0.067017 0.381692
H 4.907748 1.860566 -0.821464
H 5.870896 2.561603 0.521704
H 3.694381 2.482974 1.864207
H 1.565588 4.073756 1.303821
H 1.170234 2.368608 1.599755
H 0.456776 3.843757 -1.020227
H -0.040474 2.212681 -0.579027
H -1.290800 3.207275 1.462021
H -1.910759 3.760929 -0.097770
H -0.879038 4.818894 0.870241


%chk=000219107-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000219107

0 1
S 0.522732 -2.880633 -0.352268
O 0.846064 -3.761245 -1.684724
O 0.020491 -3.630998 0.997013
O 3.050004 2.963811 -1.277055
N -2.808344 -0.742374 -0.611643
N -0.763126 -1.654451 -1.024216
N -0.973044 -0.484061 1.052554
N 4.074424 2.758678 0.804507
C -3.799340 0.210357 -0.083089
C -2.852078 -1.239132 -2.005859
C -3.952223 1.485309 -0.955226
C -5.174394 -0.472287 0.129765
C -1.685194 -2.257811 -2.032337
C -1.515895 -0.902104 -0.065015
C -4.860268 2.520046 -0.247821
C -6.254302 0.534944 0.486054
C -6.108457 1.877684 0.331988
C 2.008234 -1.796014 0.025455
C 2.133505 -1.269253 1.317712
C 2.949688 -1.606253 -0.997906
C 4.260856 -0.252816 0.589376
C 3.283626 -0.496591 1.589151
C 4.082579 -0.820082 -0.699528
C 5.451688 0.646711 0.876830
C 5.271655 2.081006 0.293466
C 3.012152 3.121866 -0.018469
C 1.799245 3.723581 0.696282
C 0.488075 2.998989 0.297477
C -0.754336 3.668567 0.920452
H -3.429154 0.530856 0.912541
H -3.819459 -1.715159 -2.241867
H -2.669647 -0.420885 -2.731946
H -2.957087 1.921510 -1.164903
H -4.406526 1.210562 -1.927573
H -5.469017 -1.024766 -0.787669
H -5.082484 -1.236373 0.925401
H -1.195535 -2.328740 -3.013374
H -2.029674 -3.264256 -1.724742
H -4.296616 3.033141 0.561113
H -5.146682 3.317526 -0.961656
H -7.191304 0.133339 0.895354
H -6.923747 2.548920 0.634848
H -1.613586 0.056188 1.659609
H 1.349599 -1.440683 2.059504
H 2.803931 -2.065383 -1.980448
H 3.418209 -0.076285 2.592571
H 4.829437 -0.641256 -1.481442
H 5.621390 0.715940 1.969057
H 6.376055 0.225924 0.435733
H 5.149243 2.040186 -0.802902
H 6.177614 2.678279 0.516414
H 3.978663 2.893867 1.812244
H 1.724854 4.788297 0.397164
H 1.928677 3.701618 1.797051
H 0.418496 3.005609 -0.805847
H 0.536428 1.935930 0.602844
H -0.708780 3.656603 2.026358
H -1.679178 3.142562 0.617407
H -0.846341 4.723687 0.598734


