%chk=000198107.chk
%nprocshared=4
%mem=7GB
#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm

000198107

0 1
S 0.174176 0.944569 1.548501
O -1.163181 0.667010 -2.141790
O 0.282671 -1.421574 -1.344612
O -5.803695 -1.033081 1.586457
O 0.165816 1.466729 -3.792014
N 2.020379 -0.175013 -0.554334
N 3.654091 -3.265671 1.086565
C -0.901939 1.368890 0.118398
C -0.148284 0.958118 -1.147516
C 0.684469 -0.331312 -0.987462
C 2.881804 -1.393675 -0.492227
C 2.501479 0.997582 0.121299
C -2.183909 0.670886 0.446972
C 1.711402 1.649300 1.086574
C 2.933039 -1.972984 0.939281
C 3.777100 1.507751 -0.185732
C 2.175019 2.793554 1.735397
C -2.485572 -0.617151 -0.016276
C -3.111427 1.342063 1.274251
C 4.237226 2.649313 0.472260
C 3.444172 3.293287 1.430021
C -3.686783 -1.242566 0.331151
C -4.309492 0.741632 1.634083
C 2.975971 -4.373985 0.353747
C 5.087062 -3.164651 0.684457
C -4.585254 -0.557714 1.155948
C -0.871543 0.940493 -3.472073
C -2.022579 0.493076 -4.296486
C -6.186657 -2.371404 1.187468
H -1.066110 2.475547 0.082864
H 0.495079 1.793110 -1.532041
H 2.464637 -2.151011 -1.200075
H 3.897528 -1.133217 -0.855670
H 1.895042 -2.119301 1.321006
H 3.407471 -1.241729 1.631100
H 4.395199 1.021796 -0.939561
H 1.553734 3.292355 2.482534
H -1.781331 -1.147465 -0.671543
H -2.887013 2.344324 1.642248
H 5.224986 3.045954 0.232660
H 3.815567 4.182998 1.935541
H -3.897073 -2.240540 -0.037833
H -5.032903 1.242211 2.272785
H 1.917920 -4.420262 0.660932
H 3.442567 -5.327259 0.650513
H 3.008313 -4.299596 -0.742771
H 5.601101 -4.088126 1.000265
H 5.263452 -3.028090 -0.391663
H 5.561653 -2.331265 1.225719
H -2.319853 1.270559 -5.017149
H -1.755893 -0.408745 -4.873612
H -2.903512 0.235690 -3.682798
H -5.471768 -3.102912 1.575427
H -7.164107 -2.479791 1.675228
H -6.281743 -2.430606 0.099683


%chk=000198107-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000198107

0 1
S 0.222505 1.184426 1.779872
O -1.164422 0.916511 -2.113452
O 0.236878 -1.378585 -1.361613
O -5.912060 -1.177854 1.701992
O 0.594255 1.071329 -3.637466
N 1.984718 -0.111020 -0.497518
N 3.403599 -3.410664 0.891632
C -0.980498 1.401527 0.251304
C -0.177654 1.034829 -1.016994
C 0.675095 -0.261796 -0.948614
C 2.839329 -1.330278 -0.494800
C 2.500785 1.110248 0.059671
C -2.257147 0.657488 0.567085
C 1.800206 1.822396 1.078910
C 2.613399 -2.172736 0.804430
C 3.750342 1.606612 -0.394827
C 2.363796 3.000040 1.625323
C -2.483866 -0.697346 0.221330
C -3.272273 1.351856 1.282101
C 4.309222 2.772517 0.166164
C 3.619707 3.471340 1.184739
C -3.688154 -1.343233 0.574992
C -4.472471 0.720363 1.646943
C 3.033802 -4.467262 -0.064700
C 4.853908 -3.231102 1.054411
C -4.683755 -0.636113 1.294312
C -0.624523 0.903888 -3.412480
C -1.709997 0.646668 -4.428378
C -6.177706 -2.579677 1.369404
H -1.189460 2.484262 0.216233
H 0.505592 1.869977 -1.259069
H 2.573721 -1.927666 -1.382718
H 3.894025 -1.018197 -0.568684
H 1.540890 -2.432345 0.859201
H 2.846961 -1.540680 1.683019
H 4.266227 1.086674 -1.208823
H 1.809678 3.534899 2.403200
H -1.730189 -1.249009 -0.348870
H -3.116788 2.402524 1.557173
H 5.271959 3.142861 -0.201979
H 4.048409 4.378513 1.623033
H -3.836365 -2.387639 0.284485
H -5.255583 1.250214 2.197284
H 1.934861 -4.571840 -0.090647
H 3.464119 -5.431379 0.265643
H 3.383327 -4.285493 -1.111605
H 5.310530 -4.186364 1.374585
H 5.389272 -2.902478 0.127150
H 5.048133 -2.481265 1.842878
H -1.393726 1.013268 -5.416201
H -1.883741 -0.443059 -4.493618
H -2.656650 1.118109 -4.121302
H -5.429996 -3.252023 1.833090
H -7.174057 -2.789499 1.785358
H -6.189667 -2.738639 0.273506


