%chk=000117122.chk
%nprocshared=4
%mem=7GB
#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm

000117122

0 1
S 4.218919 -0.393903 -0.877154
S 7.181603 -1.015017 -0.477068
O -2.034330 2.652483 -0.039124
N -4.725363 -1.161964 -0.172103
N -0.379556 1.028108 0.054979
N 0.843379 -1.777519 0.128273
N 1.740180 -0.882563 0.093608
N 3.735275 -2.100251 1.019417
N 5.076130 -2.077996 0.880405
C -5.421883 0.152055 -0.238887
C -5.599494 -2.364511 -0.196814
C -3.351569 -1.255319 -0.089783
C -5.592073 0.612431 -1.697189
C -5.943915 -2.827276 1.230112
C -2.549284 -0.086764 -0.068052
C -2.704239 -2.533840 -0.022097
C -1.160623 -0.153069 0.015288
C -6.256672 1.982904 -1.758115
C -6.836650 -4.062253 1.202712
C -1.336687 -2.604968 0.049570
C -0.506582 -1.439133 0.062653
C -0.855652 2.365891 0.010322
C 0.246413 3.380389 0.049435
C 0.191069 4.386318 1.024082
C 1.289458 3.353216 -0.885752
C 1.193397 5.358988 1.070257
C 2.285496 4.332290 -0.836519
C 2.239698 5.331344 0.142039
C 3.084775 -1.284957 0.189668
C 5.524575 -1.254228 -0.061260
C 8.060976 -2.161546 0.643654
C 9.529382 -2.000785 0.324095
H -6.409007 0.067827 0.265506
H -4.842119 0.915328 0.336982
H -5.098903 -3.185485 -0.760796
H -6.527880 -2.126993 -0.762959
H -6.185111 -0.127405 -2.267821
H -4.600652 0.651487 -2.195646
H -6.441699 -2.008611 1.786277
H -5.012545 -3.041268 1.793828
H -3.036902 0.896485 -0.112934
H -3.295164 -3.446028 -0.026555
H -5.650073 2.748906 -1.256415
H -6.387361 2.310273 -2.796930
H -7.246332 1.983635 -1.288519
H -7.081374 -4.391520 2.220716
H -6.351501 -4.907505 0.700169
H -7.785670 -3.871942 0.688140
H -0.840395 -3.582699 0.099445
H 0.647166 0.904259 0.149398
H -0.634641 4.409464 1.737389
H 1.324130 2.578574 -1.652841
H 1.157205 6.139918 1.828894
H 3.099358 4.314943 -1.560595
H 3.020765 6.090651 0.180296
H 7.703788 -3.197839 0.480182
H 7.827854 -1.912158 1.698041
H 9.765711 -2.261327 -0.717435
H 9.890062 -0.977279 0.499366
H 10.136539 -2.662544 0.960265


%chk=000117122-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000117122

0 1
S 4.193606 0.368163 0.734179
S 7.215327 -0.478002 0.705793
O -1.974950 2.668802 -0.054589
N -4.767638 -1.206565 -0.107739
N -0.357185 0.962982 0.043622
N 0.842851 -1.752224 0.223974
N 1.675441 -0.698169 0.256089
N 3.644084 -2.174341 0.017913
N 5.037276 -2.104934 0.128968
C -5.456855 0.106468 -0.106489
C -5.632906 -2.405059 -0.185589
C -3.386536 -1.301641 -0.034495
C -5.559060 0.755018 -1.509948
C -5.987168 -3.002460 1.199763
C -2.581769 -0.117883 -0.030660
C -2.726643 -2.583715 0.042762
C -1.179418 -0.178024 0.049095
C -6.243313 2.136469 -1.444912
C -6.914350 -4.229667 1.074219
C -1.341835 -2.645743 0.121127
C -0.513925 -1.475710 0.131142
C -0.753957 2.300376 -0.038950
C 0.361066 3.309740 -0.100141
C 0.022693 4.664343 0.156456
C 1.703821 2.980421 -0.424449
C 1.009470 5.669336 0.108745
C 2.690488 3.988343 -0.474934
C 2.348494 5.333680 -0.204723
C 3.024532 -1.018047 0.294514
C 5.486852 -0.893453 0.480839
C 7.992197 -2.187582 0.342394
C 9.512733 -2.063009 0.486605
H -6.474590 -0.050210 0.298627
H -4.944846 0.795725 0.589443
H -5.154849 -3.173555 -0.820708
H -6.565573 -2.112624 -0.703824
H -6.122450 0.078431 -2.182582
H -4.544967 0.859512 -1.937574
H -6.474099 -2.220567 1.814755
H -5.055321 -3.280584 1.727320
H -3.024578 0.874568 -0.096765
H -3.301830 -3.511900 0.056327
H -5.652606 2.839908 -0.829539
H -6.341601 2.575429 -2.453425
H -7.257525 2.066534 -1.007125
H -7.161876 -4.641296 2.068565
H -6.436609 -5.036374 0.486940
H -7.865149 -3.966768 0.573134
H -0.821106 -3.606313 0.185868
H 0.659415 0.697486 0.135813
H -1.021720 4.899604 0.385380
H 1.991712 1.950690 -0.664192
H 0.738759 6.710708 0.314635
H 3.722339 3.722005 -0.727786
H 3.117233 6.113561 -0.243047
H 7.677137 -2.469253 -0.673822
H 7.548432 -2.895515 1.058841
H 9.933305 -1.333051 -0.227539
H 9.803146 -1.760042 1.508109
H 9.977792 -3.044320 0.279691


