%chk=000002643.chk
%nprocshared=4
%mem=3GB
#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm

000002643

1 1
S -0.442108 -0.057018 -2.382690
S 6.778037 -2.685857 -0.495731
O 0.148270 2.584191 1.351688
O -2.937723 2.524327 0.873756
O -3.213636 0.750479 2.243834
O 3.687474 2.050381 -1.571686
O 6.805076 1.410602 1.370638
N -0.622155 0.588640 0.240955
N -4.090311 -0.365446 -0.789634
N 2.598989 0.853201 0.049183
N 5.625212 1.780207 0.791786
N 4.527490 -1.385445 -0.811658
N 4.418966 -3.703532 -1.500066
C 0.322794 -0.023671 -0.743205
C 1.304408 1.162421 -0.502927
C 0.296453 1.727253 0.560003
C -1.995772 0.495104 0.150432
C -2.638891 -0.250583 -0.798574
C -1.952659 -0.962402 -1.913004
C -4.739876 -1.203298 0.069640
C -4.135340 -2.053140 1.142266
C -6.162710 -1.328638 0.022654
C -5.332958 -2.832228 1.738696
C -6.621892 -2.309429 1.056237
C -4.825955 0.384916 -1.709494
C -2.762561 1.229478 1.234904
C -6.898155 -0.594219 -0.889444
C -6.205600 0.275444 -1.761047
C 3.768227 1.328895 -0.608040
C 5.044082 0.866741 0.064001
C 5.473843 -0.507209 -0.222461
C 6.715912 -1.028797 0.015766
C 5.074262 -2.583830 -1.027109
C 7.325324 2.546801 2.148681
H 0.692986 -1.024886 -0.432745
H 1.400973 1.874289 -1.376966
H -2.574130 -1.032081 -2.833048
H -1.703302 -2.008827 -1.631388
H -3.639823 -1.422833 1.923500
H -3.346596 -2.730764 0.761210
H -5.383108 -2.692450 2.835106
H -5.215274 -3.919187 1.575404
H -7.207563 -3.137494 0.607008
H -7.301638 -1.831428 1.793097
H 2.666421 0.093666 0.728458
H -4.261892 1.061007 -2.373314
H -7.990038 -0.674716 -0.942226
H -6.767799 0.875787 -2.489351
H -3.357294 3.085490 1.600681
H 7.573147 -0.531567 0.447537
H 8.257388 2.116356 2.534785
H 6.632465 2.807253 2.953243
H 7.513789 3.402498 1.493203
H 3.529441 -3.552918 -1.964198
H 4.978232 -4.434534 -1.923044


%chk=000002643-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000002643

1 1
S -0.653621 1.822190 -1.458318
S 7.005988 -1.796264 2.107541
O 0.526460 -0.177725 2.869496
O -2.318741 0.424402 3.005597
O -3.655953 -1.258761 2.105220
O 3.031291 2.201166 -0.999029
O 6.986509 1.051238 -1.350447
N -0.663209 0.070377 0.726265
N -4.203247 0.061512 -0.462149
N 2.634874 0.514642 0.532948
N 5.603633 1.412767 -1.285939
N 4.594351 -0.796638 1.596565
N 4.598146 -2.317786 3.439891
C 0.204424 0.529066 -0.405519
C 1.279146 0.961645 0.663225
C 0.401880 0.229113 1.711252
C -2.040342 -0.076388 0.699653
C -2.736154 0.137105 -0.475567
C -2.113162 0.624969 -1.765354
C -4.852870 -1.129303 -0.679449
C -4.227051 -2.485020 -0.873142
C -6.269282 -1.184247 -0.697470
C -5.418635 -3.330352 -1.427433
C -6.712416 -2.618948 -0.912964
C -4.927297 1.232032 -0.276301
C -2.757989 -0.393729 1.989068
C -7.016838 -0.008718 -0.504329
C -6.324033 1.214505 -0.298160
C 3.477552 1.242404 -0.298911
C 4.937401 0.788680 -0.313798
C 5.474071 -0.196257 0.650327
C 6.796289 -0.618385 0.763113
C 5.206629 -1.629671 2.424418
C 7.609658 1.806213 -2.464967
H 0.536544 -0.305161 -1.043450
H 1.220769 2.062808 0.793286
H -2.841957 1.186354 -2.373214
H -1.719518 -0.202124 -2.383428
H -3.887729 -2.851943 0.116051
H -3.346103 -2.476767 -1.537729
H -5.363131 -4.379435 -1.098590
H -5.401477 -3.322227 -2.531235
H -7.557311 -2.704608 -1.617010
H -7.049216 -3.050770 0.049867
H 3.097224 -0.194683 1.170612
H -4.339137 2.137488 -0.113292
H -8.111069 -0.026902 -0.513180
H -6.863748 2.152200 -0.146229
H -2.707902 0.166813 3.885473
H 7.651354 -0.321861 0.168100
H 8.664743 1.492459 -2.458909
H 7.518520 2.888636 -2.280376
H 7.124117 1.538122 -3.417238
H 3.614053 -2.140464 3.633844
H 5.116414 -2.946767 4.046615


