%chk=000179116.chk
%nprocshared=4
%mem=3GB
#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm

000179116

0 1
S 3.211908 2.356059 -0.756945
S 1.581399 2.539974 -1.913904
O -0.724429 -0.432269 1.461405
O -0.478689 1.210842 -0.954378
O 0.907653 -2.997796 -0.418700
O -1.787724 2.921746 -0.105276
O 2.498013 -2.631066 -1.983138
N 3.329588 1.051380 0.286644
N 0.273267 3.325262 -1.142979
C -1.144812 -1.489544 2.460499
C -2.342475 -2.239578 1.806655
C -2.535568 -1.546990 0.493618
C -1.562827 -0.514675 0.379491
C -1.526075 -0.700757 3.700199
C 0.088444 -2.354482 2.636705
C -3.449736 -1.759955 -0.521152
C -1.512872 0.284651 -0.762168
C -3.399640 -0.938796 -1.667072
C -2.451581 0.073350 -1.789396
C 2.904484 1.230032 1.706705
C 3.268441 -0.307944 -0.281830
C 3.897145 2.178137 2.393737
C 1.468712 1.737366 1.850760
C 1.839525 -0.853296 -0.430082
C -0.776983 2.554424 -0.655315
C 1.836970 -2.205086 -1.065907
C 0.327218 4.769279 -0.848894
C 0.589094 -4.301149 -0.999409
C -0.535499 -4.118518 -1.997944
H -2.125041 -3.314834 1.668255
H -3.251550 -2.187235 2.433313
H -0.699051 -0.057451 4.030422
H -2.373651 -0.029030 3.501778
H -1.796408 -1.354679 4.535396
H 0.941044 -1.769865 3.003867
H -0.082222 -3.173586 3.342042
H 0.402819 -2.794644 1.672089
H -4.201897 -2.541543 -0.443040
H -4.121339 -1.098657 -2.466433
H -2.416287 0.710492 -2.673090
H 2.976615 0.221055 2.201276
H 3.778261 -0.317688 -1.277722
H 3.866298 -0.985388 0.373871
H 3.694900 2.241572 3.467774
H 4.931915 1.838664 2.263796
H 3.842094 3.196597 1.989525
H 1.348318 2.768328 1.500939
H 1.147426 1.719827 2.897916
H 0.747527 1.115008 1.293326
H 1.214309 -0.166428 -1.062299
H 1.291572 -0.860674 0.544462
H 1.072580 4.994396 -0.066212
H -0.658666 5.134532 -0.500077
H 0.594678 5.328277 -1.763582
H 0.289437 -4.875474 -0.105716
H 1.501653 -4.728910 -1.453428
H -1.339966 -3.493841 -1.581637
H -0.184612 -3.614677 -2.909786
H -0.971208 -5.077845 -2.297155


%chk=000179116-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000179116

0 1
S 3.556230 2.383839 -0.767197
S 1.499829 2.634279 -2.124683
O -0.908838 -0.405268 1.347283
O -0.761935 1.127480 -1.174254
O 1.007354 -3.064092 -0.574828
O -1.803409 2.817943 0.103766
O 2.893774 -2.711124 -1.907929
N 3.492371 1.021565 0.295420
N 0.194905 3.230665 -1.067558
C -1.419005 -1.277874 2.510038
C -2.519412 -2.190934 1.867000
C -2.812062 -1.525286 0.531091
C -1.830152 -0.533700 0.305840
C -2.002125 -0.300617 3.543656
C -0.199965 -2.050713 3.024142
C -3.799347 -1.778688 -0.436070
C -1.813577 0.209919 -0.887708
C -3.790124 -1.028022 -1.640805
C -2.799639 -0.043633 -1.863814
C 3.115809 1.206412 1.737210
C 3.485389 -0.347459 -0.263996
C 4.226172 1.989850 2.472468
C 1.732554 1.869052 1.924373
C 2.048198 -0.902931 -0.451771
C -0.862910 2.434946 -0.632038
C 2.065658 -2.286539 -1.067405
C 0.251245 4.639840 -0.627827
C 0.808109 -4.403012 -1.215702
C -0.078985 -4.268344 -2.456501
H -2.137172 -3.219097 1.718516
H -3.408800 -2.253191 2.519160
H -1.236736 0.430526 3.855474
H -2.854185 0.255632 3.115432
H -2.352005 -0.849356 4.437844
H 0.568673 -1.356717 3.408864
H -0.496233 -2.726437 3.847480
H 0.241639 -2.653425 2.211238
H -4.563688 -2.545377 -0.267928
H -4.552381 -1.208555 -2.405392
H -2.777169 0.536584 -2.791721
H 3.074499 0.178050 2.149805
H 4.006339 -0.332664 -1.234981
H 4.061974 -1.002520 0.418426
H 4.001444 2.051337 3.553073
H 5.207453 1.500996 2.341944
H 4.293843 3.017947 2.073101
H 1.740085 2.882305 1.484680
H 1.509834 1.967739 3.003082
H 0.925146 1.280812 1.459037
H 1.486387 -0.230675 -1.131564
H 1.480387 -0.926955 0.492097
H 1.187179 4.821391 -0.069457
H -0.614055 4.842161 0.022134
H 0.223709 5.308590 -1.505203
H 0.328209 -5.002559 -0.425142
H 1.797410 -4.823893 -1.467666
H -1.031390 -3.769611 -2.205633
H 0.431675 -3.683619 -3.240154
H -0.305686 -5.270069 -2.866950


