movieDFT_opt.xyz

 19
 Electronic_Energy: -873.679856992  Gyration_radius:  2.15615815833
 S	-1.060468 -0.000015 -0.002087
O	-0.737513 1.240255 0.747840
O	-0.737744 -1.240823 0.747030
H	0.845894 1.929824 0.680600
O	-0.464303 0.000369 -1.373281
C	-2.825442 0.000226 -0.235486
H	-3.292946 -0.000230 0.749148
H	-3.093163 0.898505 -0.791599
H	-3.093298 -0.897455 -0.792498
N	2.210321 -0.000011 -1.080915
H	2.846987 -0.000192 -1.870896
H	2.322854 0.849261 -0.486117
H	1.198916 0.000038 -1.387326
H	2.322780 -0.849094 -0.485824
O	1.799646 2.152332 0.557045
H	2.133513 2.420486 1.415564
O	1.799606 -2.152403 0.557072
H	2.133072 -2.419995 1.415932
H	0.845749 -1.930031 0.680089
 19
 Electronic_Energy: -873.679856997  Gyration_radius:  2.15615368832
 C	-2.825431 0.000010 0.235555
S	-1.060468 -0.000000 0.002088
O	-0.737645 1.240534 -0.747458
O	-0.464241 0.000008 1.373254
O	-0.737658 -1.240549 -0.747438
H	-3.093202 -0.897963 0.792137
H	-3.093193 0.897996 0.792122
H	-3.292975 0.000005 -0.749060
N	2.210386 -0.000002 1.080875
H	2.322903 -0.849186 0.485938
H	2.847013 -0.000006 1.870887
H	2.322911 0.849182 0.485941
H	1.198973 0.000002 1.387242
O	1.799596 2.152369 -0.557054
H	0.845780 1.929906 -0.680218
H	2.133138 2.420191 -1.415809
O	1.799589 -2.152371 -0.557055
H	0.845771 -1.929914 -0.680211
H	2.133130 -2.420175 -1.415817
 19
 Electronic_Energy: -873.679926460  Gyration_radius:  2.15016287267
 C	2.833390 0.108109 0.189824
S	1.065962 0.001691 0.005200
O	0.503374 0.081964 1.389562
O	0.659053 1.160644 -0.829141
O	0.791614 -1.308612 -0.635718
H	3.278470 0.060321 -0.803722
H	3.066325 1.055648 0.675206
H	3.159127 -0.733018 0.801459
N	-2.176249 -0.027805 1.135977
H	-2.255793 -0.858247 0.504313
H	-2.805188 -0.096097 1.929208
H	-1.163394 0.011067 1.433427
O	-1.784411 -2.112954 -0.587799
H	-2.114468 -2.174585 -1.487218
H	-0.815164 -1.939502 -0.660977
O	-1.908221 2.006044 -0.667971
H	-2.338196 0.833910 0.574269
H	-1.965876 2.963840 -0.677089
H	-0.959108 1.778889 -0.814339
 19
 Electronic_Energy: -873.679942612  Gyration_radius:  2.14915843827
 C	2.832472 0.143195 -0.176099
S	1.065890 -0.001371 -0.007872
O	0.509357 0.113668 -1.390912
O	0.812420 -1.336035 0.589706
O	0.633467 1.122476 0.862557
H	3.270156 0.065998 0.819137
H	3.178513 -0.668474 -0.815837
H	3.052983 1.112475 -0.622997
N	-2.171745 -0.030118 -1.144431
H	-2.333452 0.829022 -0.577716
H	-1.160116 0.012267 -1.442048
H	-2.249044 -0.862002 -0.513397
H	-2.802753 -0.095698 -1.936146
O	-1.918275 1.998340 0.675437
H	-0.976099 1.754233 0.838695
H	-1.953673 2.956584 0.644365
O	-1.781993 -2.104069 0.594050
H	-0.809865 -1.945031 0.654744
H	-2.103316 -2.140825 1.498054
 19
 Electronic_Energy: -873.679946072  Gyration_radius:  2.1489449119
 C	2.832737 0.140970 0.175257
S	1.065930 -0.000946 0.007708
O	0.634078 1.126296 -0.858335
O	0.810261 -1.333170 -0.594325
O	0.510743 0.109734 1.391761
H	3.178289 -0.673273 0.811997
H	3.269884 0.066841 -0.820467
H	3.054471 1.108458 0.625454
N	-2.170725 -0.031149 1.145288
H	-2.247744 -0.859372 0.509317
H	-2.335422 0.830813 0.584381
H	-2.800196 -0.103048 1.937696
H	-1.158559 0.010758 1.441692
O	-1.781857 -2.103035 -0.594967
H	-0.810142 -1.942637 -0.659166
H	-2.106988 -2.142203 -1.497553
O	-1.918507 1.997425 -0.672144
H	-1.962615 2.955751 -0.667859
H	-0.974952 1.757268 -0.833304
 19
 Electronic_Energy: -873.679946095  Gyration_radius:  2.14887176623
 C	2.832629 -0.142234 0.174935
S	1.065889 0.000948 0.007758
O	0.633184 -1.125046 -0.859477
O	0.510814 -0.110911 1.391758
O	0.810989 1.333996 -0.592789
H	3.178723 0.671074 0.812576
H	3.053836 -1.110363 0.624011
H	3.269737 -0.067222 -0.820740
N	-2.170645 0.031263 1.145459
H	-2.335175 -0.830614 0.584349
H	-2.800398 0.103026 1.937659
H	-1.158607 -0.010792 1.442173
H	-2.247456 0.859566 0.509580
O	-1.781335 2.102949 -0.595082
H	-0.809517 1.942915 -0.658739
H	-2.106010 2.141753 -1.497852
O	-1.918948 -1.996994 -0.672351
H	-1.962713 -2.955332 -0.667536
H	-0.975538 -1.756564 -0.833898
 19
 Electronic_Energy: -873.679946095  Gyration_radius:  2.14887187373
 C	-2.832628 -0.142228 0.174939
S	-1.065889 0.000948 0.007758
O	-0.810985 1.333994 -0.592793
O	-0.510811 -0.110911 1.391757
O	-0.633188 -1.125049 -0.859476
H	-3.053838 -1.110356 0.624015
H	-3.178718 0.671081 0.812581
H	-3.269738 -0.067215 -0.820735
N	2.170648 0.031263 1.145455
H	2.247458 0.859566 0.509575
H	1.158610 -0.010792 1.442168
H	2.335178 -0.830615 0.584347
H	2.800400 0.103028 1.937655
O	1.781334 2.102952 -0.595080
H	2.106009 2.141765 -1.497850
H	0.809516 1.942914 -0.658738
O	1.918943 -1.996999 -0.672350
H	1.962707 -2.955338 -0.667529
H	0.975533 -1.756569 -0.833897
 19
 Electronic_Energy: -873.678931815  Gyration_radius:  2.155672979
 C	2.829424 -0.000004 0.221762
S	1.061828 0.000000 0.006928
O	0.731635 -1.240139 -0.738664
O	0.480440 -0.000002 1.385576
O	0.731640 1.240144 -0.738659
H	3.103832 0.897775 0.775432
H	3.103828 -0.897787 0.775427
H	3.285831 -0.000002 -0.768070
N	-2.198040 0.000000 1.080274
H	-2.311418 -0.852766 0.489113
H	-1.188687 -0.000000 1.391266
H	-2.311417 0.852767 0.489113
H	-2.839061 0.000001 1.866733
O	-1.838097 -2.081818 -0.655656
H	-0.887293 -1.857970 -0.792964
H	-1.894018 -3.038141 -0.605977
O	-1.838094 2.081819 -0.655656
H	-1.894018 3.038141 -0.605979
H	-0.887289 1.857973 -0.792962
 19
 Electronic_Energy: -873.679363688  Gyration_radius:  2.12850222476
 C	2.776486 -0.501475 -0.077233
S	1.065919 -0.013025 -0.021526
O	0.401584 -0.905972 0.965657
O	1.046831 1.411955 0.393021
O	0.537659 -0.211298 -1.405022
H	3.289243 0.140029 -0.792938
H	3.192574 -0.379857 0.921883
H	2.817743 -1.544160 -0.391215
N	-2.133472 0.154819 -1.218353
H	-2.107750 0.952813 -0.536274
H	-2.415272 -0.693541 -0.689020
H	-2.742345 0.342858 -2.007655
H	-1.130218 -0.000344 -1.504528
O	-1.583848 2.027353 0.688502
H	-0.600797 1.967728 0.624158
H	-1.791720 1.731640 1.579593
O	-2.136939 -1.823252 0.671250
H	-2.215522 -2.775014 0.761059
H	-1.197542 -1.598902 0.863950
 19
 Electronic_Energy: -873.679560276  Gyration_radius:  2.13323873087
 C	-2.842941 0.193781 -0.080549
S	-1.074423 0.001070 -0.014409
O	-0.571347 1.061036 0.900834
O	-0.820765 -1.371252 0.492266
O	-0.582210 0.186498 -1.412116
H	-3.242340 -0.572537 -0.744513
H	-3.228706 0.070828 0.931114
H	-3.061957 1.191143 -0.461090
N	2.113788 -0.075497 -1.254017
H	2.344835 0.773811 -0.698268
H	1.105069 0.025404 -1.534358
H	2.727128 -0.196280 -2.053038
H	2.151199 -0.894778 -0.597511
O	1.798478 -1.960807 0.680258
H	0.814712 -1.871894 0.702593
O	2.002155 1.853876 0.681071
H	2.063680 2.803993 0.795416
H	2.104088 -1.736439 1.563469
H	1.063710 1.600615 0.849638
 19
 Electronic_Energy: -873.678687876  Gyration_radius:  2.13874559691
 S	1.048569 0.016202 0.026436
O	0.380224 0.872189 -0.986291
O	0.986699 -1.428669 -0.311138
H	-1.104025 1.797739 -0.792391
O	0.547160 0.304727 1.401574
C	2.775840 0.449045 0.024048
H	3.178070 0.229126 -0.964790
H	2.856634 1.512407 0.247169
H	3.274105 -0.147984 0.787292
N	-2.121924 -0.129239 1.089228
H	-2.784094 -0.335367 1.829556
H	-2.364268 0.739786 0.580657
H	-1.148659 0.003458 1.456532
H	-2.062439 -0.923146 0.400415
O	-2.056139 1.993142 -0.630652
H	-2.157157 2.944711 -0.697394
O	-1.586718 -2.196886 -0.592936
H	-0.608541 -2.064437 -0.561256
H	-1.828111 -2.161138 -1.522106
 19
 Electronic_Energy: -873.678997456  Gyration_radius:  2.11271318411
 S	1.091500 -0.001572 0.000066
O	0.811089 -1.292934 0.671768
O	0.562868 1.170510 0.749436
H	-0.917107 -1.680280 0.905043
O	0.652837 0.005747 -1.431113
C	2.861493 0.182986 -0.035273
H	3.216745 0.193114 0.995376
H	3.278482 -0.663871 -0.580497
H	3.095597 1.122416 -0.536158
N	-2.016257 -0.177195 -1.426281
H	-2.555328 -0.352051 -2.267687
H	-0.976763 -0.116890 -1.615423
H	-2.289160 0.700806 -0.950142
O	-1.897371 -1.656641 0.850469
H	-2.134398 -0.923720 -0.700460
O	-2.084327 1.628638 0.630042
H	-2.321668 2.518469 0.899583
H	-1.108763 1.541846 0.764048
H	-2.167556 -1.014797 1.516050
 19
 Electronic_Energy: -873.678577317  Gyration_radius:  2.11925041683
 S	1.076685 0.000301 0.015377
O	0.993265 -1.433593 -0.346279
O	0.571398 0.275250 1.396617
H	-0.708105 -1.907496 -0.686727
O	0.431324 0.893063 -0.988273
C	2.806185 0.424324 0.038471
H	3.299816 -0.211528 0.773350
H	3.208003 0.246565 -0.959101
H	2.894518 1.475675 0.311505
N	-2.087687 -0.120675 1.311226
H	-2.481647 0.723858 0.864891
H	-2.573735 -0.380745 2.162783
H	-2.109208 -0.883076 0.588679
H	-1.065698 0.099002 1.478555
O	-1.693203 -1.900541 -0.734079
H	-1.892502 -1.466017 -1.574646
O	-2.121862 1.726104 -0.670190
H	-2.302702 2.582807 -1.060048
H	-1.166386 1.532662 -0.817052
 19
 Electronic_Energy: -873.678485288  Gyration_radius:  2.10052655583
 S	1.102527 0.005046 0.011556
O	0.722835 0.771707 1.216920
O	0.756645 0.721051 -1.257737
H	-1.083950 0.988262 1.554370
O	0.570991 -1.385336 0.014760
C	2.877491 -0.135578 0.020478
H	3.296224 0.870006 0.021977
H	3.162702 -0.676049 0.922737
H	3.177004 -0.683976 -0.872040
N	-1.921425 0.831268 -1.316635
H	-2.432467 1.402063 -1.981123
H	-2.200859 -0.157438 -1.350051
H	-0.869764 0.871612 -1.453790
O	-2.045891 0.935925 1.382442
H	-2.105999 1.098473 -0.308043
O	-2.086190 -1.620159 -0.005259
H	-2.387775 -2.530515 0.027308
H	-2.259793 -0.003272 1.465958
H	-1.097839 -1.650817 0.072370
 19
 Electronic_Energy: -873.678997861  Gyration_radius:  2.1114943611
 C	2.857878 0.183417 -0.036885
S	1.087716 -0.001290 -0.001566
O	0.811929 -1.351069 0.547388
O	0.561925 1.096020 0.854876
O	0.635925 0.137352 -1.421200
H	3.088947 1.175799 -0.423345
H	3.226615 0.066406 0.981928
H	3.262630 -0.591739 -0.687092
N	-2.025818 -0.170984 -1.419861
H	-2.555868 -0.390204 -2.256337
H	-0.987476 -0.076699 -1.605849
H	-2.326827 0.707152 -0.964647
O	-2.067418 1.647602 0.635247
H	-2.281658 2.540487 0.912821
H	-1.098692 1.519173 0.786015
O	-1.883899 -1.674431 0.845759
H	-2.123932 -0.905201 -0.675987
H	-0.902151 -1.707957 0.876461
H	-2.139278 -1.063981 1.544857
 19
 Electronic_Energy: -873.677843213  Gyration_radius:  2.1238757821
 S	1.025735 -0.030839 0.028699
O	0.441462 0.727540 -1.112679
O	1.025103 -1.494516 -0.199979
H	-0.908192 1.788050 -0.722810
O	0.402402 0.346201 1.331472
C	2.721220 0.502228 0.144280
H	3.193936 0.357838 -0.826681
H	2.666478 1.558674 0.406830
H	3.221417 -0.073633 0.922197
N	-2.230753 -0.048201 1.017291
H	-2.187221 -0.886419 0.389800
H	-2.916461 -0.160068 1.756339
H	-1.252736 0.075357 1.387221
H	-2.399397 0.805988 0.443722
O	-1.808542 2.155241 -0.550443
H	-2.164525 2.381704 -1.413214
O	-1.568698 -2.197324 -0.568867
H	-0.591117 -2.098841 -0.468504
H	-1.719808 -2.228324 -1.516845
 19
 Electronic_Energy: -873.678840440  Gyration_radius:  2.10690263602
 C	2.869938 -0.154548 -0.017752
S	1.097240 0.003467 0.003694
O	0.572800 -1.242288 0.627175
O	0.782589 1.220179 0.787583
O	0.681438 0.123914 -1.428809
H	3.283775 0.744042 -0.475150
H	3.208599 -0.255535 1.013359
H	3.124965 -1.040397 -0.599075
N	-1.990276 0.281000 -1.464551
H	-2.137515 0.959800 -0.678851
H	-0.941955 0.238929 -1.623059
H	-2.276039 -0.630466 -1.072477
H	-2.502833 0.525964 -2.305076
O	-1.944049 1.500707 0.972231
H	-0.966332 1.549284 1.051563
H	-2.194427 0.723646 1.486210
O	-2.088156 -1.589516 0.543178
H	-2.373283 -2.455234 0.842270
H	-1.105469 -1.559176 0.648688
 19
 Electronic_Energy: -873.678592344  Gyration_radius:  2.10104922106
 C	2.879135 0.079286 0.016571
S	1.101535 -0.004307 0.009532
O	0.710184 -0.975033 1.057473
O	0.617458 1.377747 0.280427
O	0.719619 -0.468252 -1.361845
H	3.189758 0.799006 -0.740551
H	3.194236 0.398526 1.009592
H	3.261451 -0.915344 -0.211567
N	-1.949056 -0.698260 -1.371542
H	-2.269257 0.277156 -1.321314
H	-0.899077 -0.682170 -1.516528
H	-2.110028 -1.074968 -0.402882
H	-2.431603 -1.231151 -2.087676
O	-2.049291 1.630116 0.119421
H	-2.375092 2.513663 0.305331
H	-1.062919 1.661995 0.190325
O	-2.049718 -1.065752 1.309680
H	-1.081022 -1.125346 1.436179
H	-2.258451 -0.130953 1.446693
 19
 Electronic_Energy: -873.678315157  Gyration_radius:  2.09928580583
 C	-2.879673 -0.055628 -0.012535
S	-1.101009 0.004586 -0.013154
O	-0.633439 -1.389547 -0.239214
O	-0.693429 0.933659 -1.092894
O	-0.711781 0.507087 1.344578
H	-3.250965 0.954438 0.160084
H	-3.203341 -0.427590 -0.984708
H	-3.194714 -0.727949 0.785582
N	1.941743 0.844315 1.307157
H	2.444535 1.442342 1.954519
H	2.252157 -0.134203 1.357587
H	0.894509 0.840781 1.471881
O	2.029159 -1.630201 0.031660
H	2.337478 -2.538389 0.002724
H	1.043850 -1.659505 -0.066078
O	2.076253 0.899191 -1.402765
H	2.091981 1.107017 0.294084
H	2.235106 -0.055942 -1.393256
H	1.117281 0.987676 -1.577764
 19
 Electronic_Energy: -873.678016036  Gyration_radius:  2.13139471513
 C	2.833745 -0.315741 -0.093501
S	1.083596 -0.011765 0.008303
O	0.494329 -1.089626 0.826594
O	0.913380 1.326395 0.606076
O	0.585634 -0.073315 -1.418924
H	3.273786 0.487567 -0.683086
H	3.233177 -0.316584 0.919825
H	2.987655 -1.279973 -0.576149
N	-2.059488 0.155575 -1.305001
H	-2.539134 0.343590 -2.179655
H	-2.375836 -0.704720 -0.826899
H	-0.998238 0.077502 -1.470490
O	-2.129960 -1.784974 0.653610
H	-2.345996 -2.706536 0.825923
H	-1.162972 -1.680057 0.791248
O	-1.735979 1.929522 0.716229
H	-0.762164 1.855633 0.805554
H	-2.147365 0.937920 -0.616857
H	-2.105738 1.515298 1.505084
 19
 Electronic_Energy: -873.678017096  Gyration_radius:  2.09788359385
 S	1.099775 -0.001575 0.014433
O	0.692946 0.788683 1.200117
O	0.698214 0.664463 -1.267987
H	-1.104179 0.832079 1.623045
O	0.643520 -1.415937 0.066283
C	2.879261 -0.042826 -0.002818
H	3.239823 0.985642 -0.049494
H	3.208926 -0.527612 0.917274
H	3.199836 -0.609257 -0.878146
N	-1.945509 0.972515 -1.233075
H	-2.394215 1.656706 -1.832690
H	-2.262522 0.014741 -1.413604
H	-0.881593 0.961541 -1.341766
O	-2.070039 0.748098 1.486717
H	-2.120446 1.131764 -0.192165
O	-2.024414 -1.606840 -0.170901
H	-1.048539 -1.704092 -0.066705
H	-2.392528 -2.489823 -0.240587
H	-2.219774 -0.204873 1.378515
 19
 Electronic_Energy: -873.675284064  Gyration_radius:  2.08575439116
 C	2.712960 0.582550 -0.144845
S	1.036483 0.021323 0.065790
O	0.553848 0.580505 1.342624
O	0.258152 0.507496 -1.115929
O	1.093439 -1.474248 0.065894
H	3.099451 0.181014 -1.081211
H	2.697563 1.672126 -0.167372
H	3.295641 0.224262 0.703987
N	-1.440779 -1.858495 -0.682046
H	-0.417305 -1.958732 -0.423408
H	-1.464379 -1.306794 -1.539540
H	-1.907974 -2.751382 -0.805261
H	-1.875497 -1.271254 0.098541
O	-2.196499 -0.190267 1.248603
H	-1.326903 -0.000017 1.645806
H	-2.384349 0.619112 0.730119
O	-2.111680 1.772452 -0.682426
H	-1.200771 1.475828 -0.896183
H	-2.069594 2.721339 -0.544857
 19
 Electronic_Energy: -873.676541168  Gyration_radius:  2.11031674599
 S	-1.107700 0.005974 0.015685
O	-0.622800 -0.216124 1.398856
O	-0.727941 -1.124943 -0.896829
H	1.234552 -0.206452 1.821775
O	-0.709796 1.320343 -0.545361
C	-2.887114 -0.000706 0.069124
H	-3.215384 -0.951795 0.489393
H	-3.212349 0.829856 0.696220
H	-3.252542 0.117150 -0.951588
N	1.945773 -1.436706 -0.821688
H	0.892233 -1.426936 -0.977182
H	2.312877 -2.381717 -0.897494
H	2.390811 -0.822700 -1.500109
O	2.167550 -0.173957 1.507292
H	2.220248 0.674210 1.032396
H	2.116360 -1.037313 0.149737
O	1.976559 1.581397 -0.630013
H	2.279537 2.476112 -0.800443
H	0.990546 1.601467 -0.648137
 19
 Electronic_Energy: -873.674502850  Gyration_radius:  2.23135370096
 C	2.939532 -0.093621 0.070383
S	1.161998 -0.061629 -0.047656
O	0.653383 0.407960 1.276105
O	0.828791 0.914512 -1.126162
O	0.750275 -1.448816 -0.363370
H	3.333544 -0.428997 -0.889049
H	3.286555 0.913521 0.301018
H	3.212811 -0.789151 0.863956
N	-1.251346 2.010733 0.204230
H	-0.709115 1.569036 0.976542
H	-2.109648 1.432746 0.021684
H	-1.472356 2.983262 0.390788
H	-0.585458 1.890778 -0.588994
O	-1.855568 -2.008650 0.126045
H	-0.910695 -1.854740 -0.109982
H	-1.838662 -2.406330 1.000053
O	-3.260070 0.220928 -0.170556
H	-2.787347 -0.645044 -0.051064
H	-3.823855 0.120112 -0.940870
 19
 Electronic_Energy: -873.674490598  Gyration_radius:  2.23042409358
 C	-2.939797 -0.090879 0.066096
S	-1.161916 -0.059364 -0.050117
O	-0.827766 0.931548 -1.114724
O	-0.652509 0.390542 1.279784
O	-0.751391 -1.442414 -0.385823
H	-3.214964 -0.797082 0.849441
H	-3.285980 0.913327 0.309811
H	-3.332805 -0.412550 -0.898456
N	1.258508 2.000803 0.221489
H	0.723781 1.561451 0.998604
H	1.486142 2.971948 0.407386
H	2.112504 1.420110 0.027918
H	0.583703 1.885467 -0.565647
O	3.264981 0.213628 -0.192529
H	3.798595 0.121803 -0.985062
O	1.846076 -2.005817 0.144697
H	1.815606 -2.369236 1.033114
H	0.904933 -1.854255 -0.107242
H	2.793246 -0.651406 -0.066231
 19
 Electronic_Energy: -873.674502549  Gyration_radius:  2.23118117906
 C	-2.939225 -0.093923 0.072969
S	-1.161907 -0.061482 -0.047863
O	-0.750277 -1.447868 -0.367188
O	-0.830475 0.916920 -1.125006
O	-0.651225 0.405468 1.275998
H	-3.286012 0.912710 0.306198
H	-3.334837 -0.427462 -0.886453
H	-3.211051 -0.791069 0.865634
N	1.251514 2.010557 0.203696
H	1.473304 2.982935 0.390096
H	2.109167 1.431927 0.019823
H	0.710771 1.568917 0.976919
H	0.583994 1.890920 -0.588321
O	3.259999 0.220470 -0.169510
H	3.824611 0.120273 -0.939302
O	1.854765 -2.008852 0.125785
H	1.835203 -2.405707 1.000116
H	2.787172 -0.645614 -0.050987
H	0.910644 -1.853570 -0.112241
 19
 Electronic_Energy: -873.674315685  Gyration_radius:  2.24312216486
 C	2.954573 -0.062285 -0.003288
S	1.172813 -0.070308 -0.024607
O	0.761244 0.785107 -1.178698
O	0.774624 -1.487660 -0.173846
O	0.727583 0.531274 1.267293
H	3.283415 -0.672463 0.838031
H	3.306391 -0.481782 -0.945794
H	3.289969 0.968386 0.111564
N	-1.241350 2.016700 0.135377
H	-2.115570 1.443271 0.034605
H	-0.592848 1.785144 -0.654511
H	-1.436402 3.009796 0.202852
H	-0.690223 1.658830 0.941265
O	-3.294706 0.245647 -0.084793
H	-3.891303 0.155173 -0.831557
O	-1.879029 -2.002336 0.051333
H	-2.816540 -0.620017 -0.000617
H	-1.941434 -2.586405 0.810881
H	-0.916188 -1.854451 -0.091234
 19
 Electronic_Energy: -873.674495429  Gyration_radius:  2.23116307422
 S	-1.160749 -0.062190 0.046504
O	-0.743325 -1.447199 0.364367
O	-0.655178 0.408575 -1.277590
H	0.917336 -1.855148 0.114683
O	-0.831028 0.916217 1.124358
C	-2.938295 -0.101410 -0.069723
H	-3.209616 -0.798203 -0.862827
H	-3.330150 -0.437948 0.890187
H	-3.289266 0.904345 -0.300316
N	1.246768 2.016173 -0.201058
H	1.470117 2.989792 -0.379014
H	0.576867 1.889778 0.588523
H	0.709268 1.580930 -0.979191
H	2.103896 1.435610 -0.019764
O	1.861124 -2.012112 -0.123321
H	1.840317 -2.423775 -0.990876
O	3.254837 0.225384 0.167266
H	2.785593 -0.640576 0.035563
H	3.808572 0.118554 0.944074
 19
 Electronic_Energy: -873.674425319  Gyration_radius:  2.23391623806
 C	-2.941331 -0.124754 -0.086782
S	-1.166315 -0.056122 0.050242
O	-0.648866 0.390994 -1.278030
O	-0.861187 0.948728 1.109702
O	-0.735122 -1.429155 0.401528
H	-3.343107 -0.386846 0.892036
H	-3.307781 0.849442 -0.411216
H	-3.190901 -0.890326 -0.821746
N	1.252274 2.000154 -0.206345
H	0.588519 1.894912 0.590064
H	1.471208 2.969943 -0.409350
H	2.112729 1.428039 -0.019006
H	0.708005 1.546164 -0.971167
O	3.274167 0.220026 0.170259
H	3.833262 0.113551 0.943242
O	1.859920 -2.000972 -0.128191
H	0.916774 -1.842869 0.111941
H	2.802303 -0.644602 0.041810
H	1.840802 -2.428995 -0.987510
 19
 Electronic_Energy: -873.674310368  Gyration_radius:  2.23663152498
 C	-2.945318 -0.120536 0.052818
S	-1.167286 -0.063168 -0.042926
O	-0.833839 0.895660 -1.136463
O	-0.682070 0.439920 1.277156
O	-0.729198 -1.450162 -0.325105
H	-3.218318 -0.803791 0.857072
H	-3.310656 0.885621 0.257961
H	-3.321303 -0.481633 -0.904506
N	1.238739 2.015146 0.192286
H	1.456546 2.990869 0.365700
H	0.580226 1.882921 -0.604905
H	2.100374 1.436730 0.025636
H	0.689381 1.585934 0.966818
O	3.267088 0.237514 -0.153610
H	3.825956 0.147595 -0.928978
O	1.880588 -2.007331 0.105283
H	1.922651 -2.494443 0.931602
H	0.924924 -1.811136 -0.043617
H	2.806978 -0.635596 -0.036979
 19
 Electronic_Energy: -873.674403332  Gyration_radius:  2.2248232149
 C	2.932822 0.120766 0.115215
S	1.162082 0.047399 -0.067024
O	0.883778 -1.020899 -1.067035
O	0.607762 -0.315861 1.274846
O	0.740298 1.397740 -0.508891
H	3.164639 0.885100 0.856932
H	3.286081 -0.857102 0.442037
H	3.357959 0.382679 -0.853801
N	-1.283308 -1.969303 0.263865
H	-1.523036 -2.915261 0.542031
H	-0.738549 -1.464474 0.997050
H	-0.610035 -1.941990 -0.527464
H	-2.131159 -1.399120 0.020638
O	-3.266936 -0.187061 -0.244554
H	-3.789904 -0.075728 -1.041573
O	-1.815283 1.988725 0.193943
H	-0.889824 1.835234 -0.108764
H	-2.791453 0.673227 -0.085938
H	-1.738762 2.278414 1.106416
 19
 Electronic_Energy: -873.675783801  Gyration_radius:  2.13711583376
 C	2.847931 0.102218 0.179668
S	1.077214 0.031481 0.015489
O	0.520656 -0.113059 1.382447
O	0.670064 1.285555 -0.661000
O	0.806622 -1.183717 -0.824557
H	3.277186 0.183368 -0.818689
H	3.092678 0.978677 0.779989
H	3.181485 -0.810122 0.674506
N	-1.716165 -1.929374 -0.610589
H	-0.674011 -1.710255 -0.750468
H	-2.217607 -1.795861 -1.483694
H	-1.838507 -2.883675 -0.284170
O	-1.999252 1.896203 -0.636476
H	-1.025732 1.780093 -0.712966
H	-2.156609 2.833803 -0.506117
O	-2.267365 -0.093001 1.201520
H	-1.357736 -0.024283 1.554182
H	-2.370799 0.727319 0.672049
H	-2.065989 -1.226301 0.128194
 19
 Electronic_Energy: -873.675212103  Gyration_radius:  2.12161837951
 C	2.762133 -0.077512 -0.268965
S	1.000084 -0.096478 -0.011099
O	0.738194 0.546813 1.298739
O	0.406720 0.686064 -1.145967
O	0.596432 -1.527170 -0.054847
H	2.969986 -0.549496 -1.229333
H	3.100022 0.958535 -0.261668
H	3.220428 -0.639600 0.544980
N	-2.265083 0.231851 -0.899213
H	-2.277565 1.055077 -0.265087
H	-1.304211 0.276762 -1.305982
H	-2.327875 -0.658074 -0.341518
H	-2.989814 0.280203 -1.608337
O	-1.958541 -2.097368 0.474279
H	-0.977328 -2.051426 0.360271
H	-2.118043 -2.229280 1.411910
O	-1.345482 2.346068 0.626554
H	-0.691438 2.477570 -0.073678
H	-0.821298 1.830225 1.264246
 19
 Electronic_Energy: -873.673503606  Gyration_radius:  2.18752375358
 C	-2.863468 0.023875 0.349836
S	-1.143722 -0.035796 -0.114123
O	-0.893503 1.180281 -0.940395
O	-0.364300 0.036517 1.173595
O	-0.934358 -1.308836 -0.823925
H	-3.073516 -0.841625 0.978302
H	-3.045013 0.951572 0.892301
H	-3.456302 -0.011924 -0.564395
N	1.396278 1.904274 0.277829
H	1.634813 2.845755 0.571840
H	2.236408 1.351653 -0.010717
H	0.905072 1.364850 1.018287
H	0.672780 1.894116 -0.475522
O	1.576414 -1.925094 0.347626
H	0.903938 -2.059631 -0.341157
H	1.051663 -1.468715 1.025148
O	3.239320 0.025162 -0.359748
H	2.716837 -0.792251 -0.148627
H	4.171154 -0.198472 -0.340539
 19
 Electronic_Energy: -873.673503606  Gyration_radius:  2.18752348123
 C	-2.863467 0.023873 0.349835
S	-1.143722 -0.035796 -0.114123
O	-0.934355 -1.308836 -0.823924
O	-0.893504 1.180281 -0.940395
O	-0.364300 0.036519 1.173596
H	-3.045015 0.951570 0.892299
H	-3.456301 -0.011928 -0.564397
H	-3.073515 -0.841627 0.978301
N	1.396277 1.904276 0.277829
H	2.236407 1.351656 -0.010719
H	0.672779 1.894121 -0.475522
H	0.905071 1.364849 1.018285
H	1.634813 2.845755 0.571844
O	1.576414 -1.925096 0.347625
H	1.051667 -1.468720 1.025153
H	0.903934 -2.059626 -0.341156
O	3.239318 0.025163 -0.359745
H	4.171151 -0.198476 -0.340567
H	2.716836 -0.792252 -0.148625
 19
 Electronic_Energy: -873.673498951  Gyration_radius:  2.18746842067
 C	2.864070 0.024874 0.350218
S	1.144656 -0.036054 -0.114936
O	0.894281 1.181437 -0.938694
O	0.935232 -1.308037 -0.825653
O	0.364678 0.033874 1.173156
H	3.075674 -0.842944 0.974936
H	3.457379 -0.005617 -0.563931
H	3.043193 0.950650 0.896716
N	-1.398748 1.901005 0.279692
H	-1.638702 2.842747 0.571642
H	-0.677279 1.891404 -0.475794
H	-0.904015 1.365450 1.020527
H	-2.238533 1.345047 -0.006423
O	-1.576896 -1.919200 0.352801
H	-1.036049 -1.456703 1.013957
H	-0.917919 -2.072389 -0.344524
O	-3.240138 0.023000 -0.367940
H	-4.172127 -0.193277 -0.307571
H	-2.716561 -0.792372 -0.149063
 19
 Electronic_Energy: -873.673987999  Gyration_radius:  2.18589674421
 C	2.873003 -0.036373 -0.289480
S	1.136723 -0.026114 0.111117
O	0.903647 1.205123 0.919910
O	0.404410 0.053556 -1.199148
O	0.858318 -1.282156 0.833879
H	3.073172 -0.915873 -0.901471
H	3.107488 0.878030 -0.834139
H	3.430769 -0.083677 0.645984
N	-1.393450 1.896846 -0.310135
H	-0.906774 1.356865 -1.052498
H	-0.646867 1.939318 0.418328
H	-1.690317 2.814971 -0.624395
H	-2.197185 1.312696 0.029067
O	-3.253493 0.026900 0.315767
H	-3.767672 -0.155495 1.104933
O	-1.584303 -1.937359 -0.361723
H	-1.125923 -1.555639 -1.124103
H	-0.856381 -1.974996 0.286857
H	-2.720390 -0.786561 0.111897
 19
 Electronic_Energy: -873.675661760  Gyration_radius:  2.08974120296
 C	2.749325 0.542392 0.155592
S	1.061053 0.020008 -0.054824
O	0.284433 0.606399 1.080371
O	0.615123 0.518721 -1.373303
O	1.069064 -1.471945 0.041797
H	3.337403 0.109783 -0.653775
H	2.770722 1.631303 0.106351
H	3.104698 0.192074 1.124237
N	-1.522894 -1.758636 0.696754
H	-1.895867 -1.208551 -0.142458
H	-0.489541 -1.880875 0.506798
H	-1.606159 -1.171364 1.527772
H	-2.004077 -2.643328 0.825907
O	-2.130424 -0.164077 -1.357447
H	-1.229044 0.054243 -1.665936
O	-2.196110 1.637152 0.691785
H	-2.400015 0.635415 -0.865616
H	-1.246815 1.423175 0.825679
H	-2.290527 2.584100 0.811777
 19
 Electronic_Energy: -873.673237183  Gyration_radius:  2.23964795968
 C	2.941217 -0.072761 0.018178
S	1.153567 -0.073593 -0.030112
O	0.755318 -1.499090 -0.105253
O	0.701376 0.568461 1.245752
O	0.759538 0.727370 -1.224429
H	3.283743 0.961705 0.083443
H	3.250957 -0.637651 0.901250
H	3.308388 -0.547275 -0.893875
N	-1.226985 2.113437 0.116205
H	-2.111999 1.558692 0.027981
H	-0.604218 1.634368 0.816316
H	-0.678129 2.002961 -0.746039
H	-1.423163 3.080074 0.361175
O	-3.221314 0.223846 -0.071863
H	-3.973387 0.082488 -0.649433
O	-1.868865 -2.049920 0.023052
H	-0.896510 -1.885440 -0.075493
H	-1.958456 -2.552473 0.843316
H	-2.721141 -0.642788 -0.047437
 19
 Electronic_Energy: -873.673034892  Gyration_radius:  2.1977361024
 C	-2.880824 0.042150 0.334080
S	-1.153781 -0.034251 -0.104410
O	-0.942004 -1.351323 -0.735437
O	-0.889798 1.131120 -0.993555
O	-0.391953 0.094824 1.185238
H	-3.066902 0.996658 0.827120
H	-3.465762 -0.038560 -0.582528
H	-3.093836 -0.791351 1.003653
N	1.386703 1.890733 0.253327
H	1.597752 2.821659 0.597998
H	2.237633 1.338380 0.000933
H	0.815684 1.328764 0.922598
H	0.739295 1.913689 -0.554756
O	3.273817 0.067034 -0.299323
H	4.205593 -0.156897 -0.335322
O	1.608656 -1.943598 0.275895
H	2.766257 -0.770243 -0.145094
H	1.161438 -1.595093 1.058767
H	0.871630 -1.971478 -0.363112
 19
 Electronic_Energy: -873.674863398  Gyration_radius:  2.12146111823
 C	-2.820907 -0.029417 0.276270
S	-1.060410 -0.045492 0.013244
O	-0.797296 1.065764 -0.966144
O	-0.412731 0.228866 1.318119
O	-0.732762 -1.376391 -0.543845
H	-3.060667 -0.819803 0.987779
H	-3.097196 0.946862 0.674870
H	-3.307782 -0.210293 -0.682416
N	1.647469 1.975527 -0.575180
H	2.043803 1.279955 0.137108
H	1.605836 2.917461 -0.198516
H	2.211542 1.961930 -1.419159
H	0.652073 1.616363 -0.784124
O	2.315399 0.063887 1.133828
H	1.424529 0.036749 1.535541
O	1.932359 -1.890452 -0.630377
H	2.168463 -2.806652 -0.471980
H	2.329372 -0.730138 0.556971
H	0.950005 -1.850151 -0.671981
 19
 Electronic_Energy: -873.674007764  Gyration_radius:  2.19071198118
 C	2.884415 -0.070437 -0.246271
S	1.137815 -0.027641 0.102601
O	0.442968 0.089562 -1.221832
O	0.815844 -1.291866 0.794684
O	0.907621 1.190018 0.932543
H	3.413459 -0.148044 0.703735
H	3.082056 -0.943082 -0.868766
H	3.155756 0.847988 -0.766485
N	-1.365984 1.911352 -0.313099
H	-2.178480 1.332297 0.013033
H	-1.649836 2.835866 -0.620300
H	-0.626309 1.934727 0.422681
H	-0.875403 1.375980 -1.056840
O	-3.258760 0.048386 0.318141
H	-2.729720 -0.768833 0.118117
H	-3.755279 -0.122769 1.121221
O	-1.619964 -1.945469 -0.333418
H	-1.264914 -1.686997 -1.193080
H	-0.822642 -1.896764 0.233437
 19
 Electronic_Energy: -873.671800013  Gyration_radius:  2.13980452581
 C	2.817465 0.095832 0.281291
S	1.056980 -0.023620 0.032764
O	0.713406 1.102369 -0.921424
O	0.809748 -1.352994 -0.573084
O	0.403943 0.162811 1.345281
H	3.113948 -0.712123 0.951997
H	3.297147 -0.012989 -0.690829
H	3.035651 1.067579 0.722441
N	-1.677770 2.005579 -0.596720
H	-0.667752 1.639014 -0.745679
H	-1.759349 2.953882 -0.242781
H	-2.186800 1.946637 -1.478865
H	-2.112745 1.306261 0.079812
O	-2.454950 0.027436 1.074509
H	-1.624969 -0.027096 1.582335
O	-1.722737 -2.102295 -0.521515
H	-0.764395 -1.894163 -0.577801
H	-2.419086 -0.784981 0.526871
H	-1.979004 -2.416762 -1.392565
 19
 Electronic_Energy: -873.670819773  Gyration_radius:  2.24104379447
 C	2.974499 -0.044529 0.102722
S	1.206271 -0.043557 -0.091363
O	0.820118 -1.385608 -0.590568
O	0.651123 0.235314 1.280326
O	0.905710 1.069730 -1.027658
H	3.193398 0.905399 0.585136
H	3.259078 -0.878208 0.743553
H	3.436451 -0.115835 -0.881736
N	-1.347085 1.769127 0.329005
H	-0.679064 2.015693 -0.416511
H	-0.735813 1.155059 0.947620
H	-1.679176 2.571230 0.852326
H	-2.147086 1.205798 -0.045301
O	-3.485849 0.137744 -0.325816
H	-4.015033 0.021713 -1.116861
O	-1.744178 -1.758415 0.289411
H	-0.847888 -1.756173 -0.119008
H	-3.018973 -0.706450 -0.129640
H	-1.659028 -2.228152 1.117303
 19
 Electronic_Energy: -873.672048878  Gyration_radius:  2.08367675505
 C	2.668954 0.469523 0.276821
S	1.025978 -0.108850 -0.104070
O	0.321590 -0.237556 1.210872
O	0.393849 0.977210 -0.929797
O	1.143972 -1.376719 -0.830604
H	3.196762 0.624077 -0.664366
H	2.589927 1.402576 0.834791
H	3.162190 -0.295430 0.876496
N	-2.214417 0.105856 -1.102690
H	-1.254177 0.314565 -1.447164
H	-2.170365 -0.790443 -0.556592
H	-2.388675 0.872804 -0.420485
H	-2.901748 0.073350 -1.848101
O	-1.611449 2.050724 0.738888
H	-1.320170 1.513658 1.487977
H	-0.804306 2.062117 0.191166
O	-1.801473 -1.839387 0.744301
H	-1.627142 -2.782828 0.717339
H	-0.982665 -1.405161 1.082685
 19
 Electronic_Energy: -873.673610775  Gyration_radius:  2.07265912518
 C	-2.693571 0.469485 -0.179487
S	-0.993976 0.007471 0.098017
O	-0.277483 0.217448 -1.200404
O	-0.471941 0.865204 1.179150
O	-1.020294 -1.444057 0.457204
H	-3.239740 0.321763 0.752264
H	-2.716572 1.517166 -0.478247
H	-3.092671 -0.166989 -0.968731
N	1.381649 -1.978327 -0.611721
H	1.862440 -2.861818 -0.748543
H	1.208966 -1.492915 -1.493319
H	0.429453 -2.077570 -0.165184
H	1.919442 -1.308980 0.019979
O	1.822043 1.976487 -0.691071
H	1.444884 2.640522 -0.105656
H	1.043573 1.478228 -1.016502
O	2.386162 -0.100829 1.000678
H	1.642474 0.050617 1.601700
H	2.383352 0.697801 0.428475
 19
 Electronic_Energy: -873.670337148  Gyration_radius:  2.24338084362
 C	-2.885678 -0.023234 -0.459756
S	-1.221282 -0.070847 0.176800
O	-0.357054 -0.464923 -0.986085
O	-0.908071 1.346222 0.567794
O	-1.191937 -1.022821 1.282634
H	-3.543532 0.283189 0.353668
H	-2.926434 0.697978 -1.275813
H	-3.144150 -1.022198 -0.808794
N	1.397263 1.732527 -0.632425
H	2.148248 1.276188 -0.061017
H	1.204065 1.136178 -1.440711
H	0.483964 1.732343 -0.075079
H	1.665260 2.667030 -0.928393
O	3.229955 0.232074 0.739962
H	3.156179 0.125807 1.691444
O	1.976994 -1.723038 -0.584957
H	1.040483 -1.448098 -0.708129
H	2.064085 -2.626342 -0.891602
H	2.926472 -0.616914 0.346350
 19
 Electronic_Energy: -873.666974213  Gyration_radius:  2.14512905484
 C	2.800990 0.091380 0.270078
S	1.060881 0.064972 -0.081766
O	0.780956 -1.170525 -0.836922
O	0.437006 0.008054 1.313403
O	0.706918 1.316682 -0.771358
H	3.015162 0.984691 0.855901
H	3.051886 -0.814012 0.821842
H	3.321999 0.120320 -0.687253
N	-2.143407 1.999128 -0.475256
H	-2.713069 1.962119 -1.313967
H	-1.158598 1.966750 -0.755659
H	-2.314811 2.892451 -0.025473
O	-1.719124 -2.278652 -0.412246
H	-0.803232 -2.067390 -0.686837
H	-2.185441 -2.559298 -1.204467
O	-1.947543 -0.097736 1.149001
H	-2.106793 -0.929925 0.641236
H	-0.770048 -0.050950 1.283580
H	-2.178956 0.690933 0.550657
 19
 Electronic_Energy: -873.670347408  Gyration_radius:  2.24832858829
 C	2.898802 -0.013786 0.454287
S	1.228550 0.078482 -0.173997
O	0.894420 -1.325931 -0.588990
O	0.371398 0.464039 0.997725
O	1.215970 1.055974 -1.262046
H	3.199265 0.978762 0.790858
H	2.922927 -0.731385 1.273966
H	3.537793 -0.345620 -0.364579
N	-1.404668 -1.709625 0.634930
H	-2.200327 -1.298868 0.084353
H	-0.526201 -1.707097 0.027410
H	-1.174257 -1.050998 1.385629
H	-1.618717 -2.628375 1.009933
O	-3.225171 -0.242241 -0.763160
H	-3.123849 -0.195706 -1.717144
O	-2.030848 1.682878 0.635204
H	-1.088974 1.416821 0.729649
H	-2.898918 0.639212 -0.409442
H	-2.051829 2.639884 0.653227
 19
 Electronic_Energy: -873.669866306  Gyration_radius:  2.12601704515
 S	1.075540 0.013581 0.026081
O	0.775056 -0.564924 -1.308777
O	1.044699 -0.967344 1.125791
H	-0.729830 -1.494795 -1.146040
O	0.176343 1.185206 0.332998
C	2.720544 0.689172 -0.076370
H	3.403742 -0.131860 -0.294415
H	2.738077 1.428600 -0.876924
H	2.959635 1.147895 0.882895
N	-1.964357 -0.192988 1.301639
H	-1.158158 0.461593 1.135596
H	-1.840366 -0.978414 0.613616
H	-1.988070 -0.525038 2.260153
H	-2.798881 0.330944 1.030947
O	-1.531654 -1.939195 -0.779555
H	-1.253541 -2.839991 -0.589155
O	-2.357328 1.787927 -0.616297
H	-2.587366 1.825812 -1.547084
H	-1.383569 1.760483 -0.573416
 19
 Electronic_Energy: -873.669206762  Gyration_radius:  2.27357632241
 C	-1.700510 1.406487 0.888841
S	-1.358594 -0.092142 -0.019366
O	-0.292470 0.275149 -1.020940
O	-0.774583 -1.042173 0.988510
O	-2.604789 -0.542193 -0.626951
H	-2.428029 1.166651 1.664605
H	-0.772708 1.773753 1.328768
H	-2.114649 2.134362 0.190451
N	1.398821 -1.822958 -0.262537
H	0.570950 -1.662603 0.396327
H	2.242212 -1.315689 0.089418
H	1.584702 -2.807865 -0.423723
H	1.083666 -1.356382 -1.120198
O	3.425763 -0.109174 0.438429
H	3.770209 0.059460 1.318383
O	1.787128 1.830347 -0.405976
H	1.961812 2.462179 -1.106836
H	0.968324 1.337609 -0.658840
H	2.953936 0.708929 0.151653
 19
 Electronic_Energy: -873.669211929  Gyration_radius:  2.27269190206
 C	1.698564 1.411272 0.881128
S	1.358274 -0.093061 -0.018216
O	0.288582 0.268484 -1.019770
O	2.603677 -0.542061 -0.628254
O	0.779171 -1.039612 0.994520
H	2.429155 1.177197 1.655751
H	2.108494 2.136768 0.177823
H	0.771134 1.778118 1.322178
N	-1.396052 -1.819860 -0.261385
H	-0.576949 -1.671676 0.407472
H	-1.576706 -2.801422 -0.446851
H	-2.244756 -1.321280 0.090090
H	-1.068035 -1.331538 -1.103237
O	-3.426600 -0.111895 0.434409
H	-3.779729 0.058905 1.310529
H	-2.952474 0.705792 0.149581
O	-1.786391 1.829098 -0.402156
H	-0.968712 1.335222 -0.656708
H	-1.960354 2.462161 -1.102231
 19
 Electronic_Energy: -873.669211653  Gyration_radius:  2.27235321462
 C	1.696494 -1.411484 0.881451
S	1.358175 0.092954 -0.018263
O	0.780242 1.040572 0.994098
O	2.604245 0.539977 -0.628363
O	0.287961 -0.267792 -1.019660
H	2.105235 -2.138411 0.178875
H	2.427736 -1.177988 1.655663
H	0.768746 -1.776584 1.323251
N	-1.395766 1.820195 -0.261239
H	-1.067221 1.331537 -1.102751
H	-1.577164 2.801572 -0.446933
H	-2.244069 1.321134 0.090532
H	-0.576679 1.672827 0.407828
O	-3.425445 0.111520 0.434309
H	-3.779797 -0.059138 1.309962
O	-1.786469 -1.828329 -0.402289
H	-1.959631 -2.461844 -1.102144
H	-0.968972 -1.333974 -0.656511
H	-2.951861 -0.706446 0.149641
 19
 Electronic_Energy: -873.665668211  Gyration_radius:  2.51103709779
 C	2.916915 -1.094374 -0.017535
S	1.344483 -0.255926 -0.004139
O	0.565259 -0.787330 -1.159900
O	0.685283 -0.585409 1.289391
O	1.648357 1.192905 -0.142236
H	3.503257 -0.724522 0.823681
H	2.732608 -2.164306 0.078930
H	3.411363 -0.869325 -0.962538
N	-1.760226 -0.036072 0.089606
H	-1.246128 -0.367328 0.921004
H	-2.744559 -0.323869 0.068864
H	-1.628478 0.998729 0.057632
H	-1.195909 -0.428719 -0.690096
O	-4.541747 -0.877170 -0.006820
H	-5.214656 -0.469672 -0.558755
H	-4.840401 -1.772069 0.176099
O	-0.727670 2.516592 -0.082122
H	-0.697726 3.192838 0.598410
H	0.193140 2.165110 -0.155536
 19
 Electronic_Energy: -873.665668211  Gyration_radius:  2.51103727183
 C	2.916914 -1.094375 -0.017535
S	1.344483 -0.255926 -0.004139
O	0.685280 -0.585413 1.289388
O	1.648359 1.192905 -0.142230
O	0.565261 -0.787324 -1.159904
H	3.411365 -0.869323 -0.962536
H	3.503255 -0.724527 0.823684
H	2.732606 -2.164308 0.078925
N	-1.760226 -0.036072 0.089604
H	-2.744558 -0.323870 0.068863
H	-1.628479 0.998729 0.057632
H	-1.246125 -0.367330 0.921000
H	-1.195910 -0.428717 -0.690100
O	-0.727670 2.516592 -0.082120
H	-0.697727 3.192837 0.598413
H	0.193141 2.165110 -0.155532
O	-4.541749 -0.877167 -0.006820
H	-4.840416 -1.772048 0.176167
H	-5.214636 -0.469712 -0.558813
 19
 Electronic_Energy: -873.670077495  Gyration_radius:  2.07062179428
 S	0.981015 -0.033597 -0.102139
O	0.286168 0.863714 -1.059830
O	1.160713 -1.415085 -0.603549
H	-1.106125 2.183767 -0.099155
O	0.302690 -0.031944 1.244011
C	2.590575 0.684236 0.174223
H	3.055006 0.890750 -0.789981
H	2.433186 1.594914 0.755562
H	3.187417 -0.027349 0.747715
N	-1.328535 -2.064221 0.585413
H	-0.628082 -2.511199 -0.012142
H	-1.912877 -1.424977 -0.028479
H	-1.872816 -2.738389 1.112525
H	-0.775143 -1.398480 1.179376
O	-1.761677 2.149667 0.609300
H	-1.285239 1.670071 1.298757
O	-2.359208 -0.091830 -0.939097
H	-1.509148 0.184356 -1.324106
H	-2.555619 0.662034 -0.355756
 19
 Electronic_Energy: -873.668385859  Gyration_radius:  2.22682310807
 S	1.232541 0.004015 -0.136443
O	0.753967 1.195931 0.623091
O	0.845223 0.000850 -1.549667
H	-0.880541 1.491892 0.669018
O	0.839179 -1.267596 0.581949
C	3.010527 0.045977 -0.038565
H	3.347760 0.956941 -0.532170
H	3.299961 0.042469 1.011897
H	3.394274 -0.835568 -0.551232
N	-1.736444 -1.331834 0.916770
H	-2.028171 -0.364997 1.132888
H	-0.651714 -1.304780 0.775759
H	-2.013268 -1.990785 1.636333
H	-2.180384 -1.533665 0.014198
O	-3.081492 -0.165115 -1.188150
H	-3.012328 -0.032044 -2.137131
O	-1.862650 1.446501 0.733757
H	-2.178419 2.255772 1.140665
H	-2.679705 0.612919 -0.770967
 19
 Electronic_Energy: -873.663972539  Gyration_radius:  2.19282976045
 C	-0.616816 0.823693 1.471413
S	-1.258283 0.130934 -0.040259
O	-1.175292 -1.404924 0.199991
O	-2.642297 0.529900 -0.192369
O	-0.307654 0.482728 -1.114820
H	-0.630780 1.909627 1.368588
H	-1.267453 0.507882 2.287084
H	0.404369 0.463504 1.616264
N	1.103101 -2.278813 -0.480867
H	1.285535 -3.253407 -0.264874
H	1.202471 -2.147552 -1.483170
H	-0.201853 -1.807197 -0.088898
H	1.805902 -1.693147 -0.014401
O	2.691568 -0.215138 0.821030
H	3.473714 -0.103436 1.364486
O	1.937418 1.929943 -0.654656
H	2.583027 0.606645 0.295227
H	2.339575 2.318294 -1.434714
H	1.087267 1.533297 -0.937270
 19
 Electronic_Energy: -873.663978626  Gyration_radius:  2.19380985247
 S	-1.260915 0.132591 -0.038921
O	-1.180246 -1.405323 0.197054
O	-2.645492 0.532965 -0.180019
H	-0.210804 -1.804329 -0.090558
O	-0.317220 0.484485 -1.118985
C	-0.605822 0.818241 1.469999
H	-1.248892 0.499477 2.290443
H	0.416216 0.455270 1.601368
H	-0.618851 1.904592 1.371743
N	1.106228 -2.275578 -0.485233
H	1.290461 -3.251524 -0.276484
H	1.808071 -1.692889 -0.014148
H	1.208186 -2.137289 -1.486407
O	1.940287 1.921026 -0.661911
H	2.337802 2.312821 -1.442407
H	1.089863 1.523603 -0.942484
O	2.695018 -0.211409 0.826262
H	3.459725 -0.093955 1.392962
H	2.595426 0.608411 0.296131
 19
 Electronic_Energy: -873.663978939  Gyration_radius:  2.19378026532
 C	0.606566 -0.818268 1.470467
S	1.260597 -0.133008 -0.039087
O	2.644795 -0.534245 -0.181518
O	0.315581 -0.484439 -1.118204
O	1.181064 1.404981 0.196812
H	-0.414999 -0.454384 1.603062
H	0.618404 -1.904628 1.371992
H	1.250930 -0.500353 2.290227
N	-1.105021 2.276501 -0.485244
H	-1.807002 1.694193 -0.013912
H	0.211835 1.804781 -0.090706
H	-1.207180 2.137896 -1.486346
H	-1.288810 3.252589 -0.276809
O	-2.693348 0.212170 0.827151
H	-2.594068 -0.607250 0.296254
H	-3.460559 0.095895 1.390714
O	-1.942225 -1.921014 -0.661882
H	-2.338645 -2.311444 -1.443610
H	-1.090629 -1.524685 -0.940440
 19
 Electronic_Energy: -873.663686359  Gyration_radius:  2.20035179871
 C	-0.713604 0.787044 1.502377
S	-1.302479 0.120847 -0.042035
O	-1.116523 -1.416264 0.131600
O	-2.710413 0.429556 -0.180880
O	-0.382327 0.583593 -1.098644
H	-0.819432 1.871570 1.450629
H	-1.336906 0.383040 2.300370
H	0.332440 0.500879 1.635558
N	1.237910 -2.085996 -0.552964
H	1.388657 -1.757896 -1.503016
H	-0.120947 -1.735416 -0.160018
H	1.456064 -3.076382 -0.516992
H	1.883613 -1.574471 0.059058
O	2.126358 1.606580 -0.923206
H	1.193389 1.346527 -1.068447
H	2.183714 2.553605 -1.066144
O	2.613054 -0.096923 1.115061
H	3.443870 -0.045624 1.591762
H	2.610251 0.627991 0.454837
 19
 Electronic_Energy: -873.663735649  Gyration_radius:  2.2043894228
 C	-0.654630 -0.851630 1.450545
S	-1.279813 -0.105052 -0.041062
O	-1.109912 1.418915 0.219695
O	-0.369348 -0.501365 -1.134861
O	-2.686596 -0.423122 -0.170967
H	-0.718681 -1.933705 1.330115
H	0.382385 -0.538919 1.587264
H	-1.278402 -0.523089 2.281548
N	1.183658 2.249875 -0.458300
H	1.883341 1.656524 -0.000747
H	1.289887 2.153708 -1.463809
H	-0.130476 1.784262 -0.069951
H	1.359055 3.213091 -0.209304
O	2.777774 0.167773 0.780715
H	3.551664 -0.000377 1.320771
O	1.871840 -1.943485 -0.638466
H	2.308696 -2.311073 -1.409757
H	2.573522 -0.657358 0.294056
H	1.028116 -1.551311 -0.947302
 19
 Electronic_Energy: -873.668026903  Gyration_radius:  2.29441599503
 C	2.602393 0.369360 1.165234
S	1.355186 -0.034399 -0.038080
O	1.985015 -0.791500 -1.119873
O	0.342300 -0.844414 0.733754
O	0.769075 1.274565 -0.453165
H	2.150896 0.996044 1.934235
H	2.977258 -0.563463 1.587776
H	3.404244 0.903325 0.654422
N	-1.825192 -1.484779 -0.556889
H	-2.583389 -1.283678 0.118516
H	-1.880714 -2.414108 -0.961339
H	-1.890547 -0.754078 -1.274993
H	-0.878777 -1.320473 -0.046286
O	-3.384986 0.114846 1.045923
H	-3.277857 0.265666 1.988786
O	-1.814289 1.327922 -0.839318
H	-2.095912 2.124292 -1.294593
H	-0.824793 1.374616 -0.711147
H	-2.798319 0.748161 0.582149
 19
 Electronic_Energy: -873.664403727  Gyration_radius:  2.19704499052
 C	0.920631 -1.158788 1.229965
S	1.356522 -0.052523 -0.096727
O	0.524821 -0.418654 -1.257903
O	0.912990 1.346792 0.433079
O	2.793802 -0.058041 -0.269982
H	1.473236 -0.850991 2.117868
H	-0.159261 -1.107792 1.393532
H	1.219254 -2.162174 0.923372
N	-1.596420 1.803138 0.286228
H	-1.824405 2.774880 0.469043
H	-2.077518 1.209073 0.963802
H	-1.965666 1.542815 -0.627326
H	-0.143981 1.531621 0.346623
O	-2.149273 -0.529834 -1.511410
H	-2.437549 -0.958197 -2.320068
H	-1.166663 -0.542606 -1.513342
O	-2.490871 -0.830841 1.183685
H	-2.552286 -0.934873 0.214117
H	-3.150116 -1.406004 1.576883
 19
 Electronic_Energy: -873.666834504  Gyration_radius:  2.19331767688
 S	1.163801 0.124167 0.089039
O	0.397376 -0.781169 0.989974
O	2.079152 1.039282 0.760218
H	-0.896093 -1.867377 0.832852
O	0.224541 0.826212 -0.869302
C	2.063232 -0.996434 -0.969753
H	2.721041 -1.619962 -0.365259
H	1.262430 -1.576615 -1.425340
H	2.619902 -0.434022 -1.719687
N	-2.233526 -0.089522 -0.987783
H	-1.199514 0.121332 -1.110553
H	-2.716946 -0.192939 -1.874597
H	-2.309000 -0.957136 -0.413291
O	-1.755512 -2.300370 0.584653
H	-2.160014 -2.596085 1.402700
O	-1.859511 2.252043 0.405226
H	-1.878015 2.661321 1.272811
H	-0.928040 2.052574 0.204736
H	-2.569643 0.739499 -0.462153
 19
 Electronic_Energy: -873.666451514  Gyration_radius:  2.1812969636
 C	-0.765222 -1.072491 1.324793
S	-1.303281 -0.018378 -0.013607
O	-1.126590 1.383898 0.511030
O	-0.285612 -0.254469 -1.096880
O	-2.671525 -0.367881 -0.361175
H	-0.779639 -2.106364 0.977398
H	0.253143 -0.768670 1.571469
H	-1.427551 -0.951512 2.180132
N	1.193488 2.006155 -0.455713
H	0.230982 1.903530 0.039591
H	1.462872 2.972101 -0.613628
H	1.912964 1.488779 0.087275
H	1.051627 1.506151 -1.336003
O	2.938866 0.195529 0.721317
H	3.262363 -0.029470 1.596008
O	1.814694 -1.827216 -0.648848
H	2.657064 -0.637122 0.269189
H	0.973987 -1.390249 -0.921761
H	2.132947 -2.340150 -1.394286
 19
 Electronic_Energy: -873.666932869  Gyration_radius:  2.26467878818
 C	2.999605 0.144267 0.346785
S	1.266208 -0.050749 0.001993
O	0.572245 0.886433 0.983065
O	1.016299 0.381607 -1.380819
O	0.939791 -1.468022 0.287727
H	3.547631 -0.518306 -0.325677
H	3.264104 1.186904 0.165036
H	3.168703 -0.130611 1.387808
N	-1.454215 1.585221 -0.334510
H	-1.534586 2.554550 -0.619334
H	-2.351681 1.228627 0.037256
H	-1.183168 1.012267 -1.132960
H	-0.621942 1.415174 0.347655
O	-3.625738 0.157215 0.391675
H	-4.010382 -0.140468 1.218022
O	-1.742990 -1.625900 -0.271375
H	-3.051475 -0.560311 0.047736
H	-1.781732 -2.289510 -0.949811
H	-0.799785 -1.559149 -0.028942
 19
 Electronic_Energy: -873.665235590  Gyration_radius:  2.19027962593
 C	2.855651 -0.348763 0.158323
S	1.091177 -0.186563 0.055011
O	0.545496 0.013334 1.397908
O	1.004565 1.149187 -0.770712
O	0.560982 -1.306033 -0.718979
H	3.254495 -0.404973 -0.854102
H	3.251440 0.513035 0.694354
H	3.054401 -1.271535 0.704049
N	-2.462418 -1.839011 -0.487394
H	-1.466129 -1.879515 -0.703067
H	-2.730544 -2.719278 -0.060767
H	-2.524871 -0.376721 0.561538
H	-2.968977 -1.752048 -1.362086
O	-2.334689 0.458865 1.060380
H	-1.833693 1.551388 -0.020696
H	-1.523890 0.265516 1.552961
O	-1.337222 2.113192 -0.687652
H	-1.438622 3.032133 -0.427586
H	0.057521 1.564297 -0.750522
 19
 Electronic_Energy: -873.665235590  Gyration_radius:  2.19027326704
 C	-2.855666 0.348679 0.158295
S	-1.091183 0.186548 0.055007
O	-0.561031 1.305952 -0.719107
O	-0.545495 -0.013184 1.397924
O	-1.004524 -1.149289 -0.770573
H	-3.251414 -0.513076 0.694426
H	-3.054460 1.271504 0.703916
H	-3.254512 0.404754 -0.854136
N	2.462324 1.839010 -0.487423
H	2.968947 1.752074 -1.362083
H	1.466048 1.879476 -0.703165
H	2.524829 0.376788 0.561544
H	2.730379 2.719293 -0.060782
O	2.334683 -0.458780 1.060437
H	1.523873 -0.265435 1.553000
O	1.337349 -2.113135 -0.687662
H	1.438789 -3.032106 -0.427718
H	-0.057448 -1.564314 -0.750425
H	1.833782 -1.551386 -0.020641
 19
 Electronic_Energy: -873.665235585  Gyration_radius:  2.19028686807
 C	2.855578 -0.349043 0.158394
S	1.091131 -0.186609 0.054991
O	0.560842 -1.305784 -0.719391
O	0.545367 0.012972 1.397897
O	1.004787 1.149404 -0.770343
H	3.251417 0.512594 0.694651
H	3.054177 -1.271961 0.703928
H	3.254491 -0.405060 -0.854016
N	-2.462459 -1.839068 -0.487345
H	-2.730284 -2.719178 -0.060199
H	-2.969259 -1.752679 -1.361956
H	-2.524938 -0.376580 0.561214
H	-1.466221 -1.879503 -0.703246
O	-1.336997 2.113480 -0.687550
H	0.057730 1.564474 -0.750346
H	-1.438253 3.032380 -0.427281
O	-2.334708 0.458920 1.060201
H	-1.523899 0.265455 1.552724
H	-1.833636 1.551603 -0.020793
 19
 Electronic_Energy: -873.663947649  Gyration_radius:  2.25259270057
 C	-2.945760 0.016103 0.056726
S	-1.173518 0.103621 -0.028591
O	-0.806128 1.040795 -1.085789
O	-0.629623 0.355779 1.305647
O	-0.861417 -1.375305 -0.462793
H	-3.221773 -0.710609 0.819862
H	-3.299506 1.012864 0.321715
H	-3.321515 -0.277250 -0.923222
N	1.770717 2.051281 0.238025
H	1.078988 2.155569 -0.501975
H	2.211987 2.949644 0.401928
H	1.236395 1.799620 1.067353
H	2.764896 0.681081 -0.114444
O	3.224615 -0.195581 -0.264123
H	3.659026 -0.150469 -1.118857
O	1.466132 -2.101156 0.201835
H	0.094382 -1.662373 -0.194535
H	2.163135 -1.421284 -0.007063
H	1.541181 -2.286576 1.141954
 19
 Electronic_Energy: -873.663947649  Gyration_radius:  2.2525929721
 S	-1.173518 0.103621 -0.028591
O	-0.861419 -1.375308 -0.462786
O	-0.806125 1.040789 -1.085794
H	0.094381 -1.662375 -0.194532
O	-0.629623 0.355784 1.305646
C	-2.945760 0.016105 0.056726
H	-3.321515 -0.277251 -0.923221
H	-3.221774 -0.710603 0.819865
H	-3.299505 1.012868 0.321710
N	1.770716 2.051283 0.238022
H	2.211984 2.949647 0.401924
H	1.236392 1.799623 1.067350
H	1.078987 2.155569 -0.501979
O	1.466134 -2.101157 0.201831
H	1.541186 -2.286584 1.141949
O	3.224615 -0.195579 -0.264118
H	2.163136 -1.421283 -0.007064
H	3.659030 -0.150468 -1.118851
H	2.764895 0.681082 -0.114442
 19
 Electronic_Energy: -873.664471432  Gyration_radius:  2.18984816142
 C	2.835317 0.403572 0.195299
S	1.081131 0.181140 0.042845
O	0.558454 1.169536 -0.899148
O	1.062616 -1.254965 -0.597024
O	0.481655 0.152612 1.376406
H	3.224688 -0.371787 0.854065
H	3.277810 0.340359 -0.798342
H	2.989756 1.393346 0.625758
N	-2.403330 1.878138 -0.488613
H	-1.422723 1.842883 -0.768573
H	-2.528900 0.374446 0.517362
H	-2.544733 2.728080 0.047126
H	-2.970599 1.946815 -1.326688
O	-2.379792 -0.457160 1.033549
H	-1.592680 -0.264315 1.562533
H	-1.820803 -1.617025 0.031267
O	-1.279483 -2.216202 -0.561352
H	-1.758307 -2.330263 -1.385655
H	0.112209 -1.659757 -0.615327
 19
 Electronic_Energy: -873.663421344  Gyration_radius:  2.32232539985
 S	-1.256468 -0.135875 -0.087949
O	-0.703198 0.824327 1.031362
O	-0.773653 -1.496921 0.139232
H	0.095991 1.370847 0.661468
O	-1.022522 0.460605 -1.399149
C	-2.992071 -0.101767 0.289524
H	-3.126496 -0.441798 1.316132
H	-3.353132 0.917956 0.160758
H	-3.482885 -0.780469 -0.408605
N	2.218795 -2.026800 -0.018706
H	1.215226 -1.866492 0.089999
H	2.496665 -2.701905 0.686316
H	2.352819 -2.464440 -0.924922
O	3.317492 0.486006 0.013726
H	4.016096 0.567960 0.666405
H	2.991377 -0.457267 0.035972
O	1.218079 2.107313 0.014934
H	2.048760 1.563854 0.029386
H	0.980334 2.213309 -0.912762
 19
 Electronic_Energy: -873.661909855  Gyration_radius:  2.2727507323
 S	1.357543 -0.114479 -0.051313
O	1.109851 1.422393 -0.010879
O	2.771300 -0.372284 -0.222386
H	0.101664 1.731005 -0.263866
O	0.411873 -0.726704 -1.001958
C	0.876891 -0.644653 1.582733
H	1.433295 -0.044444 2.301770
H	-0.197645 -0.497355 1.702751
H	1.150305 -1.696140 1.688554
N	-1.285133 2.156613 -0.500295
H	-1.582878 2.221722 -1.468093
H	-1.408943 3.074626 -0.084832
H	-1.934694 1.522140 -0.021275
O	-2.963395 0.152854 0.828767
H	-3.697619 -0.042814 1.410966
O	-2.031383 -1.888355 -0.649099
H	-2.334520 -2.147072 -1.527599
H	-2.781699 -0.668128 0.313065
H	-1.119343 -1.553476 -0.780338
 19
 Electronic_Energy: -873.663303323  Gyration_radius:  2.31710114172
 C	-2.964050 -0.168006 0.353644
S	-1.253611 -0.122498 -0.125156
O	-1.100526 0.678954 -1.334584
O	-0.634853 0.652038 1.098838
O	-0.755925 -1.496609 -0.143918
H	-3.036404 -0.661533 1.322579
H	-3.335311 0.854978 0.402947
H	-3.493199 -0.738922 -0.409901
N	2.226876 -2.035464 0.094536
H	1.220705 -1.905253 -0.032434
H	2.546913 -2.640837 -0.655248
H	2.950876 -0.447648 -0.040408
H	2.352835 -2.543378 0.964537
O	3.274804 0.489086 -0.160744
H	4.047579 0.592546 0.399326
O	1.208910 2.115044 0.182717
H	0.903740 2.357017 -0.698496
H	0.129013 1.272975 0.772508
H	2.027902 1.568202 0.055000
 19
 Electronic_Energy: -873.663803453  Gyration_radius:  2.18911400718
 C	2.860615 -0.137451 0.235981
S	1.094340 -0.173415 0.060223
O	0.722769 -1.418684 -0.606465
O	0.472601 0.104852 1.353891
O	0.894574 1.047754 -0.910259
H	3.141173 0.806784 0.701092
H	3.132828 -0.981287 0.870553
H	3.305610 -0.239699 -0.753398
N	-2.306735 -1.905171 -0.501222
H	-2.688144 -2.781971 -0.163437
H	-2.546364 -0.436671 0.550801
H	-1.288327 -1.961825 -0.473403
H	-2.580153 -1.801375 -1.472470
O	-2.441176 0.419439 1.037364
H	-1.646838 0.291627 1.574971
O	-1.344090 2.164259 -0.575479
H	-1.886994 1.568663 0.018373
H	-0.023974 1.511459 -0.788291
H	-1.882213 2.418886 -1.328113
 19
 Electronic_Energy: -873.662479615  Gyration_radius:  2.19613295816
 C	2.861740 0.123111 0.194654
S	1.088901 0.112191 0.104605
O	0.878600 -1.049058 -0.927401
O	0.530278 -0.252352 1.403419
O	0.660349 1.389872 -0.469550
H	3.137690 0.931355 0.872455
H	3.193472 -0.839855 0.581180
H	3.254839 0.306199 -0.804939
N	-2.541505 -0.403957 0.983707
H	-3.400880 -0.595701 1.487007
H	-2.633625 0.502850 0.515360
H	-1.785614 -0.304803 1.658899
O	-2.076590 2.130749 -0.493050
H	-1.113525 1.995999 -0.494930
H	-2.319982 2.281629 -1.409137
O	-1.441694 -1.989669 -0.829325
H	-1.962943 -1.453018 -0.133954
H	-0.087840 -1.450503 -0.890984
H	-1.491448 -2.916510 -0.581254
 19
 Electronic_Energy: -873.662479615  Gyration_radius:  2.1961326426
 S	-1.088901 0.112190 0.104605
O	-0.878600 -1.049061 -0.927398
O	-0.660347 1.389870 -0.469552
H	0.087841 -1.450504 -0.890983
O	-0.530280 -0.252350 1.403420
C	-2.861740 0.123112 0.194652
H	-3.254837 0.306198 -0.804943
H	-3.193474 -0.839852 0.581179
H	-3.137690 0.931359 0.872450
N	2.541503 -0.403955 0.983710
H	1.785610 -0.304801 1.658899
H	2.633627 0.502852 0.515363
H	3.400876 -0.595700 1.487014
H	1.962944 -1.453016 -0.133954
O	1.441697 -1.989666 -0.829326
H	1.491455 -2.916509 -0.581259
O	2.076590 2.130748 -0.493051
H	1.113524 1.995997 -0.494933
H	2.319983 2.281625 -1.409138
 19
 Electronic_Energy: -873.662953192  Gyration_radius:  2.30987708149
 C	2.980088 0.150480 -0.248054
S	1.235448 0.147091 0.086038
O	0.981692 -0.477512 1.381932
O	0.734333 1.503028 -0.126347
O	0.724414 -0.803118 -1.060463
H	3.132843 0.512166 -1.264674
H	3.441750 0.824288 0.474281
H	3.355822 -0.865201 -0.129756
N	-2.262919 2.025183 0.026637
H	-1.247539 1.915674 -0.018866
H	-2.540197 2.593365 -0.767662
H	-2.955967 0.417765 -0.055275
H	-2.469807 2.557017 0.866093
O	-3.244209 -0.532846 -0.146509
H	-4.087443 -0.631538 0.299464
O	-1.138394 -2.141421 -0.004557
H	-1.982824 -1.624755 -0.047972
H	-0.053483 -1.387883 -0.702630
H	-0.863108 -2.128562 0.919802
 19
 Electronic_Energy: -873.665288088  Gyration_radius:  2.11452374717
 C	2.062918 -1.248688 0.342091
S	0.418867 -0.594003 0.179121
O	-0.549073 -1.682821 0.458311
O	0.320082 0.537386 1.143367
O	0.290523 -0.111937 -1.237581
H	2.759253 -0.440728 0.111502
H	2.185595 -1.593074 1.369013
H	2.170615 -2.073978 -0.361486
N	-2.397187 -0.357159 -1.114677
H	-2.577281 0.392290 -0.399939
H	-2.204437 -1.224352 -0.591205
H	-3.144637 -0.453499 -1.794195
H	-1.465869 -0.136731 -1.539863
O	2.223345 2.082457 -0.674719
H	1.650496 1.550450 -1.242573
H	1.763197 2.060469 0.172417
O	-2.218356 1.495211 0.859064
H	-2.685469 1.580137 1.693404
H	-1.282695 1.272941 1.079631
 19
 Electronic_Energy: -873.662937569  Gyration_radius:  2.31577009495
 C	-2.977416 -0.177039 -0.288921
S	-1.243530 -0.141030 0.095752
O	-0.713480 0.781325 -1.064734
O	-1.033550 0.523938 1.378797
O	-0.720884 -1.496604 -0.062675
H	-3.451786 -0.839719 0.435396
H	-3.370190 0.835805 -0.207118
H	-3.094573 -0.565210 -1.300500
N	2.270485 -2.027183 0.012027
H	1.254645 -1.913402 0.025262
H	2.967504 -0.421845 -0.047508
H	2.520762 -2.598902 0.812533
H	2.500503 -2.558799 -0.821802
O	3.259620 0.528830 -0.128621
H	4.089003 0.625032 0.343209
O	1.148436 2.136519 -0.029350
H	1.993548 1.619390 -0.052737
H	0.063546 1.369224 -0.711139
H	0.873498 2.165356 0.894380
 19
 Electronic_Energy: -873.665293804  Gyration_radius:  2.11374010277
 C	2.060889 -1.252472 -0.341469
S	0.418947 -0.592915 -0.179573
O	0.287158 -0.118049 1.238564
O	0.325290 0.543097 -1.139128
O	-0.551081 -1.678441 -0.467765
H	2.185887 -1.591952 -1.369732
H	2.759309 -0.448216 -0.103938
H	2.163133 -2.082034 0.357988
N	-2.401983 -0.372855 1.099276
H	-2.582444 0.389990 0.400074
H	-2.186475 -1.224763 0.557258
H	-1.481916 -0.150787 1.544401
H	-3.158389 -0.496304 1.764422
O	-2.210358 1.512319 -0.843268
H	-2.672258 1.621399 -1.677651
H	-1.275427 1.287667 -1.064199
O	2.222010 2.079583 0.677735
H	1.654965 1.551640 1.254800
H	1.754874 2.046747 -0.165479
 19
 Electronic_Energy: -873.662905637  Gyration_radius:  2.23832328566
 C	-2.931507 -0.049583 -0.117263
S	-1.169517 0.120564 0.033649
O	-0.568109 0.190572 -1.300254
O	-0.892095 1.218368 0.951999
O	-0.812034 -1.260676 0.694691
H	-3.343558 -0.216624 0.877770
H	-3.307924 0.883629 -0.537145
H	-3.144391 -0.889118 -0.777986
N	1.827113 2.000831 -0.270874
H	2.788137 0.619143 0.187131
H	1.297507 1.747609 -1.102255
H	1.129672 2.123388 0.461599
H	2.273611 2.896235 -0.437874
O	3.171601 -0.268448 0.436491
H	4.114544 -0.250500 0.263317
O	1.376140 -2.070415 -0.281405
H	2.121339 -1.481502 0.006494
H	0.092097 -1.615320 0.337692
H	1.286464 -1.929488 -1.229619
 19
 Electronic_Energy: -873.662030234  Gyration_radius:  2.23812370052
 S	0.276911 -0.520745 0.003348
O	0.769674 0.434212 -1.011358
O	-0.758757 -1.460874 -0.555801
H	2.522970 1.065593 -0.622368
O	-0.241139 0.151663 1.227771
C	1.641160 -1.551070 0.491155
H	1.950496 -2.124010 -0.383370
H	2.450907 -0.897526 0.821295
H	1.302772 -2.210908 1.289661
N	-3.061934 -0.321486 -0.216073
H	-3.723461 -0.445290 -0.977154
H	-2.137752 -0.877128 -0.392901
H	-2.771865 0.686724 -0.122707
H	-3.478384 -0.627721 0.659587
O	3.386402 1.183490 -0.190549
H	3.335933 2.028974 0.260358
O	-1.871104 2.089692 0.245102
H	-1.177241 1.598597 0.741282
H	-1.398980 2.505970 -0.482989
 19
 Electronic_Energy: -873.665137549  Gyration_radius:  2.11233872632
 C	-2.533239 -0.713377 0.111229
S	-0.932231 0.053070 0.072426
O	-0.378606 -0.068537 -1.292630
O	-1.150832 1.482751 0.450566
O	-0.078275 -0.674965 1.057935
H	-2.946339 -0.579474 1.111840
H	-3.162475 -0.203323 -0.619699
H	-2.428360 -1.770116 -0.128768
N	1.158978 2.181855 -0.615981
H	1.522588 3.128726 -0.660589
H	1.814850 1.552862 -0.075970
H	0.213607 2.106804 -0.118954
H	1.039938 1.770020 -1.541409
O	2.532345 0.272730 0.821059
H	3.086516 -0.411417 0.434369
H	1.689734 -0.166537 1.042452
O	1.471617 -2.602682 -0.497755
H	1.112263 -2.437828 -1.373873
H	0.889954 -2.105944 0.102875
 19
 Electronic_Energy: -873.661987571  Gyration_radius:  2.30625038448
 C	2.955760 0.048585 0.337017
S	1.234429 0.082387 -0.098555
O	0.780771 1.470630 0.015777
O	1.031616 -0.593770 -1.375644
O	0.619471 -0.780477 1.059029
H	3.300486 -0.983983 0.294457
H	3.481339 0.665951 -0.392025
H	3.063686 0.460038 1.340315
N	-3.393676 -0.403169 0.055315
H	-3.953088 -0.509216 0.895787
H	-2.994023 0.541753 0.058377
H	-2.102137 -1.493075 0.027146
H	-4.025145 -0.467283 -0.736874
O	-1.947342 2.166671 -0.062358
H	-2.039239 2.987478 0.425735
H	-0.993270 1.971758 -0.081090
O	-1.271320 -2.066511 0.051629
H	-0.988832 -2.187849 -0.862207
H	-0.185038 -1.345421 0.690492
 19
 Electronic_Energy: -873.661987574  Gyration_radius:  2.30630170623
 C	-2.955783 0.048723 0.337222
S	-1.234495 0.082388 -0.098516
O	-1.031866 -0.593599 -1.375719
O	-0.780645 1.470554 0.015990
O	-0.619555 -0.780734 1.058906
H	-3.063563 0.460064 1.340583
H	-3.481360 0.666247 -0.391690
H	-3.300639 -0.983798 0.294561
N	3.393782 -0.403209 0.055724
H	2.994104 0.541705 0.058430
H	3.952593 -0.509179 0.896604
H	2.102209 -1.493047 0.026953
H	4.025804 -0.467403 -0.736015
O	1.947481 2.166643 -0.062631
H	2.039319 2.987634 0.425166
H	0.993425 1.971660 -0.081297
O	1.271375 -2.066475 0.051199
H	0.988950 -2.187552 -0.862689
H	0.184970 -1.345520 0.690283
 19
 Electronic_Energy: -873.662274229  Gyration_radius:  2.22154835659
 C	2.910464 -0.067859 -0.037790
S	1.140187 0.061866 -0.048228
O	0.753246 1.036009 -1.067648
O	0.759279 -1.391777 -0.492004
O	0.656717 0.309082 1.312828
H	3.198911 -0.816259 0.699349
H	3.237497 -0.351313 -1.037957
H	3.299110 0.914893 0.230470
N	-3.213249 -0.113539 -0.483840
H	-2.203341 -1.333475 0.066579
H	-3.247423 -0.105356 -1.498865
H	-4.171972 -0.132841 -0.151284
H	-2.784511 0.769306 -0.181473
O	-1.529804 2.165483 0.401187
H	-1.026303 1.773217 1.126357
H	-0.885893 2.164479 -0.320901
O	-1.507204 -1.999844 0.377705
H	-0.190393 -1.659194 -0.142528
H	-1.496589 -1.963015 1.338984
 19
 Electronic_Energy: -873.663151094  Gyration_radius:  2.14518002836
 C	-2.044788 1.206242 0.127507
S	-1.139081 -0.312790 -0.076239
O	-0.438213 -0.496513 1.306599
O	-2.071245 -1.398955 -0.289748
O	-0.111307 -0.072389 -1.111241
H	-2.587608 1.390339 -0.800304
H	-2.737571 1.074996 0.958608
H	-1.333962 2.009296 0.328585
N	2.540925 -1.569605 -0.563821
H	3.349918 -1.548746 -1.175152
H	2.439620 -2.518922 -0.218966
H	2.334696 -0.352574 0.723144
H	1.711920 -1.351197 -1.115691
O	1.914003 0.305080 1.340335
H	0.554867 -0.123742 1.342768
H	1.944110 1.156709 0.868657
O	1.272255 2.248025 -0.535241
H	1.678059 2.818780 -1.190895
H	0.829564 1.517501 -1.004851
 19
 Electronic_Energy: -873.661881058  Gyration_radius:  2.35154401893
 S	1.377445 0.252566 -0.003774
O	0.737131 -0.585462 1.175245
O	2.386994 1.110185 0.579822
H	-0.065434 -1.118655 0.855857
O	0.307185 0.841009 -0.809086
C	2.163712 -0.999095 -0.998279
H	2.918535 -1.494419 -0.387893
H	1.400073 -1.702497 -1.332438
H	2.624162 -0.496127 -1.849238
N	-2.310961 1.958234 0.124310
H	-1.353285 1.797470 -0.193449
H	-2.673932 2.769554 -0.365083
H	-3.058266 0.417174 -0.160233
H	-2.270213 2.193633 1.111012
O	-1.233795 -2.002825 0.321011
H	-1.543495 -2.686956 0.919921
O	-3.336756 -0.533228 -0.300726
H	-3.674370 -0.593136 -1.197577
H	-2.034510 -1.477600 0.048873
 19
 Electronic_Energy: -873.663374998  Gyration_radius:  2.21749653827
 C	-1.698097 -1.582082 -0.082855
S	-0.195868 -0.632036 -0.053225
O	0.409232 -0.789078 1.297997
O	0.700049 -1.166004 -1.115591
O	-0.592734 0.785243 -0.327636
H	-2.123554 -1.502244 -1.083167
H	-1.444060 -2.615487 0.152400
H	-2.383049 -1.160334 0.653484
N	2.855415 -0.209943 0.252655
H	2.668423 0.813464 0.109694
H	3.837020 -0.425999 0.391633
H	2.242380 -0.509403 1.036924
H	2.430195 -0.705857 -0.555941
O	-3.289383 1.364683 0.285943
H	-3.690431 1.794720 -0.472160
H	-2.342081 1.295448 0.078448
O	1.731496 2.216494 -0.232442
H	1.645308 2.961120 0.335004
H	0.825134 1.838524 -0.332338
 19
 Electronic_Energy: -873.661828849  Gyration_radius:  2.34938201476
 S	1.380144 0.257134 -0.009598
O	0.763695 -0.564918 1.193784
O	2.426075 1.095535 0.536705
H	-0.046193 -1.098580 0.897976
O	0.294087 0.865062 -0.778103
C	2.107420 -1.014751 -1.024818
H	2.866944 -1.526048 -0.434159
H	1.318417 -1.701715 -1.332852
H	2.556770 -0.527420 -1.890717
N	-2.343988 1.940075 0.146647
H	-2.321918 2.129116 1.143545
H	-3.056873 0.406777 -0.199727
H	-2.718657 2.765069 -0.309731
H	-1.378840 1.812311 -0.162812
O	-3.314234 -0.549922 -0.349915
H	-3.567493 -0.624051 -1.273564
O	-1.221550 -1.982797 0.372974
H	-1.533801 -2.676273 0.958578
H	-2.021836 -1.469038 0.075842
 19
 Electronic_Energy: -873.660287801  Gyration_radius:  2.34235120822
 S	-1.358050 0.201759 -0.022737
O	-0.700142 -0.698544 -1.136698
O	-2.354138 1.032381 -0.665216
H	0.123970 -1.193349 -0.787863
O	-0.302320 0.834195 0.774003
C	-2.161972 -0.984133 1.034495
H	-2.907586 -1.515531 0.443386
H	-1.404410 -1.665469 1.423477
H	-2.635030 -0.429216 1.845246
N	3.427905 -0.422852 0.237026
H	3.082059 0.525840 0.053070
H	4.260398 -0.566056 -0.325805
H	3.714712 -0.450960 1.210780
H	2.126607 -1.442037 -0.055506
O	1.296407 -1.993658 -0.227954
H	1.560891 -2.763703 -0.737171
O	2.030179 2.142394 -0.010983
H	1.156240 1.806206 0.256409
H	1.867565 2.796757 -0.693603
 19
 Electronic_Energy: -873.660287801  Gyration_radius:  2.34235438625
 S	-1.358056 0.201759 -0.022739
O	-0.700140 -0.698545 -1.136696
O	-2.354152 1.032368 -0.665222
H	0.123973 -1.193344 -0.787857
O	-0.302331 0.834209 0.773996
C	-2.161965 -0.984135 1.034499
H	-2.907574 -1.515544 0.443393
H	-1.404396 -1.665462 1.423484
H	-2.635028 -0.429219 1.845248
N	3.427918 -0.422853 0.237010
H	4.260399 -0.566053 -0.325840
H	3.082067 0.525840 0.053066
H	2.126613 -1.442034 -0.055503
H	3.714746 -0.450966 1.210758
O	1.296409 -1.993652 -0.227940
H	1.560886 -2.763705 -0.737149
O	2.030183 2.142390 -0.010971
H	1.156241 1.806205 0.256413
H	1.867577 2.796764 -0.693582
 19
 Electronic_Energy: -873.661893920  Gyration_radius:  2.16327265652
 S	-1.145761 0.060962 -0.123625
O	-0.771089 -0.855579 1.105021
O	-0.687591 -0.550264 -1.367335
H	0.244069 -0.987973 1.177505
O	-0.739764 1.441114 0.135706
C	-2.914373 -0.043334 -0.026141
H	-3.206154 -1.085090 -0.154295
H	-3.229186 0.342814 0.942744
H	-3.307779 0.572879 -0.835086
N	2.402644 -0.627992 -1.293458
H	2.572238 0.368378 -1.141617
H	1.509400 -0.710884 -1.776185
H	3.133707 -1.008025 -1.883790
O	2.135164 1.834353 0.358763
H	1.178025 1.946013 0.259475
O	1.767468 -1.121025 1.217210
H	2.114734 -1.076170 0.258912
H	2.129114 -1.903835 1.639981
H	2.228238 1.233654 1.106487
 19
 Electronic_Energy: -873.659559073  Gyration_radius:  2.43663594338
 S	-1.498610 -0.203840 -0.050329
O	-0.479130 -0.722863 -1.123435
O	-2.830524 -0.573211 -0.476742
H	0.469062 -0.313109 -1.019590
O	-1.222378 1.204020 0.258962
C	-1.075185 -1.149174 1.402116
H	-1.206358 -2.206235 1.171115
H	-0.041514 -0.928591 1.672039
H	-1.752878 -0.842213 2.199468
N	3.864111 -1.314723 0.258374
H	4.659374 -1.264142 -0.370482
H	3.595990 -2.290790 0.332803
H	4.177051 -1.009333 1.174249
O	1.178088 2.553163 0.437279
H	1.157155 3.412458 0.009543
O	1.821859 0.253643 -0.866274
H	1.791656 1.134430 -0.438669
H	2.530181 -0.283086 -0.441451
H	0.257046 2.232138 0.456611
 19
 Electronic_Energy: -873.661994485  Gyration_radius:  2.25967922101
 C	1.501142 -0.965457 1.431152
S	0.483386 -0.551002 0.030754
O	0.109728 0.888078 0.197064
O	1.266992 -0.807124 -1.180272
O	-0.734338 -1.432634 0.152584
H	1.775101 -2.017469 1.349088
H	2.385522 -0.327369 1.379922
H	0.934320 -0.778971 2.343528
N	-2.965579 -0.488638 -0.705814
H	-2.961872 0.475560 -0.290392
H	-3.007514 -0.432069 -1.719319
H	-2.021036 -0.948090 -0.391535
H	-3.759095 -1.018804 -0.356665
O	2.952878 1.596571 -0.565192
H	2.068572 1.858720 -0.280697
H	2.778380 0.831480 -1.127791
O	-2.381428 1.769280 0.626265
H	-2.466021 2.720600 0.532906
H	-1.418992 1.552295 0.579075
 19
 Electronic_Energy: -873.661875812  Gyration_radius:  2.16345496049
 S	1.147129 -0.054775 0.126561
O	0.767090 0.803080 -1.143065
O	0.748821 -1.447105 -0.069121
H	-0.247333 0.922065 -1.224555
O	0.687010 0.611552 1.340683
C	2.914914 0.055902 0.021859
H	3.231856 -0.375103 -0.927252
H	3.200340 1.104469 0.098980
H	3.312715 -0.517609 0.859661
N	-2.404114 0.693955 1.274696
H	-1.514485 0.804309 1.758481
H	-2.116258 1.062217 -0.302781
H	-2.567423 -0.309534 1.170391
H	-3.140519 1.095477 1.843925
O	-1.778516 1.041344 -1.264388
H	-2.148533 1.789456 -1.739401
O	-2.130029 -1.842933 -0.288297
H	-1.176176 -1.967197 -0.176007
H	-2.203944 -1.252754 -1.046952
 19
 Electronic_Energy: -873.660780046  Gyration_radius:  2.39836951775
 C	-2.253735 0.710716 1.147786
S	-1.415127 -0.254259 -0.093457
O	-2.391951 -0.970488 -0.886078
O	-0.778266 0.852503 -1.026687
O	-0.349009 -0.993426 0.580718
H	-1.513153 1.321225 1.665841
H	-3.002221 1.328612 0.652100
H	-2.726314 0.011433 1.838292
N	2.450603 -1.965955 0.181545
H	2.567255 -2.626181 -0.580318
H	1.451675 -1.769854 0.270821
H	2.747207 -2.431175 1.033548
H	3.147861 -0.390697 0.007902
O	3.422627 0.569224 -0.059554
H	3.978661 0.645045 -0.838312
O	1.206349 2.010303 0.128512
H	1.393301 2.927053 -0.085557
H	0.024344 1.294486 -0.592560
H	2.063608 1.510668 0.070746
 19
 Electronic_Energy: -873.659510989  Gyration_radius:  2.43614441643
 S	-1.496144 0.228503 0.057965
O	-0.447868 0.810390 1.070169
O	-2.806444 0.704758 0.442706
H	0.484110 0.363820 0.988189
O	-1.288320 -1.216257 -0.096042
C	-1.034114 0.989764 -1.488132
H	-1.113371 2.070722 -1.373521
H	-0.013476 0.691528 -1.732001
H	-1.729465 0.630783 -2.247728
N	3.906489 1.270616 -0.259486
H	3.898395 1.382142 -1.268078
H	4.797496 0.856362 -0.004652
H	3.871382 2.197154 0.153931
O	1.821574 -0.254504 0.844294
H	1.767996 -1.140822 0.431383
H	2.549134 0.255651 0.419140
O	1.096873 -2.560970 -0.409966
H	1.102973 -3.423264 0.012030
H	0.175871 -2.240343 -0.370215
 19
 Electronic_Energy: -873.661935789  Gyration_radius:  2.411372339
 C	2.160600 -0.995065 -1.120811
S	1.481762 0.064879 0.148359
O	1.493739 1.458267 -0.342187
O	0.023179 -0.396698 0.226032
O	2.219812 -0.208288 1.374658
H	2.166407 -2.005311 -0.710087
H	1.549320 -0.923751 -2.019375
H	3.181253 -0.668110 -1.324323
N	-1.374128 1.714105 -0.250274
H	-1.029457 2.371224 0.446383
H	-1.108208 2.067756 -1.164653
H	-0.828933 0.772520 -0.082047
H	-2.393444 1.569132 -0.165636
O	-3.742723 0.327934 0.046519
H	-4.550034 0.274233 0.561947
O	-2.166523 -1.929355 0.064686
H	-3.297769 -0.547596 0.118032
H	-1.268757 -1.587407 0.251360
H	-2.093151 -2.403992 -0.766233
 19
 Electronic_Energy: -873.660521200  Gyration_radius:  2.4121109425
 S	1.460617 -0.238699 -0.116689
O	0.813394 0.898778 -1.006310
O	2.613651 -0.732935 -0.837680
H	-0.019293 1.280053 -0.578706
O	0.424024 -1.177194 0.309865
C	1.998852 0.652442 1.330812
H	2.728619 1.400188 1.020240
H	1.125821 1.115634 1.793003
H	2.453823 -0.073116 2.006035
N	-2.480161 -1.935955 0.229321
H	-1.483153 -1.723449 0.300338
H	-2.585281 -2.637780 -0.496387
H	-2.767383 -2.362329 1.104536
O	-1.231405 1.922826 0.191068
H	-2.105818 1.465905 0.061629
H	-1.380506 2.865792 0.091413
O	-3.470478 0.573198 -0.156461
H	-3.958391 0.634127 -0.980913
H	-3.203797 -0.386193 -0.048134
 19
 Electronic_Energy: -873.659755040  Gyration_radius:  2.18078586496
 S	1.190161 -0.281562 -0.037028
O	1.528890 1.245772 -0.085142
O	2.412585 -1.042798 -0.155991
H	0.639813 1.798338 -0.279354
O	0.105219 -0.539350 -0.995463
C	0.489944 -0.475563 1.596926
H	1.304903 -0.524990 2.316584
H	-0.173330 0.367091 1.788282
H	-0.111504 -1.382088 1.607158
N	-0.728948 2.392667 -0.563156
H	-0.855637 3.342860 -0.233039
H	-1.427874 1.784356 -0.118545
H	-0.895389 2.376026 -1.563852
O	-2.443987 0.462083 0.874082
H	-3.305524 0.605577 1.271434
H	-2.514314 -0.373975 0.371789
O	-2.332958 -1.773832 -0.721935
H	-1.430047 -1.482854 -0.976093
H	-2.268697 -2.715634 -0.555788
 19
 Electronic_Energy: -873.659177969  Gyration_radius:  2.18388025074
 C	-0.395444 -0.811129 1.522721
S	-1.007249 -0.480359 -0.117950
O	-1.600707 0.956125 -0.006660
O	0.169650 -0.446173 -1.013697
O	-2.068086 -1.412507 -0.431756
H	0.051956 -1.805862 1.515496
H	0.364491 -0.065624 1.763147
H	-1.237423 -0.764504 2.213324
N	0.068399 2.893190 0.010203
H	-0.203384 3.612163 0.673581
H	-0.876742 1.753455 -0.014964
H	0.134743 3.325710 -0.906734
H	1.001775 2.547509 0.255675
O	2.298370 1.106458 0.018733
H	2.890040 0.417224 0.342114
H	1.662794 0.611357 -0.523646
O	2.411323 -1.846241 -0.017238
H	2.890008 -2.553548 -0.455144
H	1.647204 -1.638968 -0.578443
 19
 Electronic_Energy: -873.661619770  Gyration_radius:  2.305466872
 C	-2.658159 -1.214091 -0.053561
S	-1.119294 -0.314255 0.013381
O	-1.325262 0.915358 -0.836456
O	-0.871899 0.051204 1.425417
O	-0.083215 -1.203296 -0.570111
H	-2.542755 -2.123867 0.536271
H	-3.448243 -0.584582 0.360243
H	-2.863263 -1.457391 -1.097445
N	0.411426 2.468262 0.381354
H	0.399402 3.463449 0.178505
H	-0.395848 1.943410 -0.094886
H	1.268575 1.987758 0.010748
H	0.322485 2.272395 1.379099
O	2.098777 0.665265 -0.868093
H	1.382892 0.005902 -0.990849
O	3.566714 -1.291255 0.451592
H	2.854309 -1.844536 0.778411
H	4.153275 -1.868133 -0.045719
H	2.765928 0.142169 -0.395379
 19
 Electronic_Energy: -873.659801345  Gyration_radius:  2.26907585307
 S	1.269021 -0.286602 0.001729
O	0.897541 0.665757 -1.199883
O	2.115158 -1.341705 -0.513363
H	0.028407 1.172410 -1.042419
O	0.046959 -0.639102 0.729318
C	2.242916 0.768808 1.056206
H	3.108923 1.108932 0.488622
H	1.627174 1.610147 1.375333
H	2.555628 0.172557 1.914111
N	-2.614324 -1.747232 -0.363647
H	-2.843549 -0.215092 0.561518
H	-3.086462 -2.601983 -0.090091
H	-2.723993 -1.638443 -1.366547
H	-1.619510 -1.851177 -0.170033
O	-2.656189 0.631619 1.043074
H	-1.925446 0.390411 1.624109
O	-1.311291 1.896828 -0.829333
H	-1.432803 2.848023 -0.834956
H	-1.887366 1.500451 -0.117525
 19
 Electronic_Energy: -873.661412041  Gyration_radius:  2.2276917383
 C	-0.667138 -0.564427 1.563037
S	-1.300403 -0.217281 -0.066272
O	-2.668287 -0.680436 -0.153100
O	-1.327888 1.362441 -0.100716
O	-0.314553 -0.695937 -1.039111
H	0.343495 -0.156461 1.642236
H	-1.339625 -0.109033 2.290011
H	-0.658493 -1.648985 1.681729
N	2.403697 -1.806844 -0.580465
H	1.438114 -1.643041 -0.874451
H	2.616014 -0.380551 0.390470
H	2.440473 -2.704742 -0.109116
H	2.974353 -1.880513 -1.416404
O	2.521274 0.482644 0.883736
H	3.350869 0.667508 1.328920
O	1.067494 2.253079 -0.520242
H	-0.405638 1.737800 -0.285602
H	1.686814 1.671338 -0.020122
H	1.312697 2.183322 -1.446831
 19
 Electronic_Energy: -873.659691503  Gyration_radius:  2.29129444355
 C	1.458811 1.218956 1.152428
S	1.376214 -0.067987 -0.074215
O	0.460650 0.371651 -1.140958
O	2.723561 -0.446751 -0.443642
O	0.688040 -1.229402 0.728572
H	2.008944 0.832750 2.010432
H	1.991461 2.058000 0.703235
H	0.443812 1.508409 1.426496
N	-3.401976 -0.141861 0.468424
H	-2.986984 0.754849 0.200528
H	-3.549942 -0.133594 1.472565
H	-4.313334 -0.218031 0.028822
H	-2.255710 -1.320573 -0.007690
O	-1.511130 -1.942034 -0.269707
H	-0.215057 -1.522001 0.311399
H	-1.447596 -1.910292 -1.229158
O	-1.617855 2.043999 -0.399713
H	-0.902902 1.500844 -0.782515
H	-1.677274 2.837015 -0.936633
 19
 Electronic_Energy: -873.659548606  Gyration_radius:  2.37383359333
 S	0.401931 -0.320853 -0.101161
O	1.293859 0.033004 -1.212981
O	-0.594900 -1.395499 -0.484573
H	2.965162 0.766762 -0.552023
O	-0.304887 0.821456 0.533879
C	1.413976 -1.057564 1.165814
H	1.886799 -1.942819 0.741299
H	2.165132 -0.319203 1.452319
H	0.773804 -1.311676 2.010634
N	-3.056326 -0.829552 -0.097589
H	-3.364402 -1.171762 0.809196
H	-1.986556 -1.095966 -0.265978
H	-3.638571 -1.235000 -0.824820
H	-3.126445 0.216023 -0.099930
O	3.721610 0.935404 0.037021
H	4.474217 1.083760 -0.533280
O	-2.737426 1.854262 0.219561
H	-2.931617 2.590959 -0.365907
H	-1.764054 1.715791 0.192052
 19
 Electronic_Energy: -873.659691505  Gyration_radius:  2.29131261309
 S	1.376214 -0.068098 -0.074240
O	0.687704 -1.228911 0.729136
O	0.460624 0.371473 -1.140989
H	-0.215277 -1.521664 0.311860
O	2.723346 -0.447519 -0.443781
C	1.459511 1.219272 1.151897
H	0.444665 1.509214 1.426022
H	2.009653 0.833208 2.009958
H	1.992392 2.057942 0.702277
N	-3.402271 -0.141716 0.468100
H	-2.987075 0.754965 0.200424
H	-2.255923 -1.320521 -0.007644
H	-3.550567 -0.133522 1.472194
H	-4.313493 -0.217725 0.028190
O	-1.511219 -1.941935 -0.269408
H	-1.447584 -1.910453 -1.228861
O	-1.617643 2.044006 -0.399441
H	-1.677015 2.836931 -0.936502
H	-0.902858 1.500660 -0.782291
 19
 Electronic_Energy: -873.659895244  Gyration_radius:  2.37599950625
 S	-1.411661 0.195061 -0.202631
O	-1.110091 -1.328462 -0.499094
O	-2.596422 0.554447 -0.951484
H	-0.200690 -1.595798 -0.142833
O	-0.184606 0.970270 -0.378212
C	-1.801678 0.189807 1.538012
H	-2.675198 -0.444456 1.687160
H	-0.938780 -0.186880 2.089043
H	-2.021777 1.219029 1.824820
N	2.559782 1.913844 0.315290
H	2.719255 2.107854 1.299066
H	1.556985 1.791123 0.169847
H	2.856575 2.729552 -0.209802
O	1.172830 -1.913459 0.536209
H	1.466431 -2.802777 0.742781
O	3.259654 -0.624928 -0.476184
H	3.303805 -0.632052 -1.435986
H	3.127139 0.328522 -0.208505
H	1.953508 -1.433792 0.141530
 19
 Electronic_Energy: -873.659316429  Gyration_radius:  2.40208379372
 C	2.952775 -0.484854 0.468009
S	1.343680 -0.089350 -0.175017
O	1.482137 0.483794 -1.502667
O	0.484977 -1.263814 -0.021579
O	0.939254 1.009187 0.886867
H	2.842484 -0.845809 1.489985
H	3.361789 -1.263903 -0.176201
H	3.570595 0.411754 0.428237
N	-2.387606 -2.018353 0.271147
H	-1.441267 -1.951784 -0.104539
H	-3.146416 -0.481273 -0.112068
H	-2.816393 -2.865968 -0.085100
H	-2.290309 -2.127689 1.275520
O	-3.436404 0.451478 -0.321802
H	-3.575899 0.478583 -1.272113
O	-1.382847 1.987989 0.408825
H	0.026007 1.413697 0.713487
H	-1.543130 2.897452 0.152143
H	-2.186679 1.453074 0.187683
 19
 Electronic_Energy: -873.663510861  Gyration_radius:  2.22007127174
 C	1.700833 -1.547423 0.154844
S	0.193134 -0.616298 0.027760
O	-0.660238 -0.997272 1.170492
O	0.588056 0.818972 0.088295
O	-0.445546 -0.958553 -1.256293
H	2.349120 -1.259523 -0.672715
H	2.172701 -1.294557 1.104243
H	1.443542 -2.605474 0.111990
N	-2.868762 -0.242672 -0.178768
H	-2.684244 0.786252 -0.086699
H	-3.855231 -0.471804 -0.241801
H	-2.316519 -0.577268 -0.988054
H	-2.376321 -0.690623 0.624189
O	-1.749257 2.219444 0.058474
H	-1.803962 2.830448 0.801329
H	-0.831953 1.859638 0.061146
O	3.362985 1.309319 -0.065077
H	2.396186 1.258729 0.020469
H	3.524880 1.872915 -0.823082
 19
 Electronic_Energy: -873.663572353  Gyration_radius:  2.36804163347
 C	1.818073 -1.270867 -1.068049
S	1.467726 0.080672 0.044136
O	2.680575 0.417421 0.765454
O	0.986182 1.222972 -0.793753
O	0.334886 -0.421336 0.906786
H	0.910723 -1.513289 -1.620245
H	2.610097 -0.950005 -1.744123
H	2.149938 -2.122028 -0.472820
N	-1.398839 1.559731 0.227594
H	-1.637962 2.344879 0.823675
H	-0.644492 1.792865 -0.447632
H	-0.901077 0.801814 0.756041
H	-2.253649 1.150722 -0.196655
O	-3.765944 0.299000 -0.375655
H	-4.262600 0.189480 -1.193715
O	-1.976115 -1.749968 0.344918
H	-3.477838 -0.581929 -0.075788
H	-1.081422 -1.382860 0.512870
H	-2.088564 -2.458026 0.985347
 19
 Electronic_Energy: -873.659788046  Gyration_radius:  2.41453900971
 S	1.475167 -0.146585 0.171246
O	0.158539 -0.232034 -0.714162
O	1.907701 -1.503827 0.433175
H	-0.425824 0.597799 -0.526033
O	1.226660 0.775001 1.274369
C	2.624793 0.624237 -0.950954
H	2.707743 0.003378 -1.842190
H	2.248411 1.616877 -1.198063
H	3.584599 0.694861 -0.438454
N	-2.422137 -1.851742 -0.130915
H	-2.805583 -2.547021 -0.762175
H	-1.466762 -1.643307 -0.427598
H	-3.330470 -0.340069 0.017409
H	-2.355179 -2.285304 0.784924
O	-3.633551 0.602208 0.136219
H	-4.372548 0.759516 -0.455252
O	-1.284992 1.764694 -0.129315
H	-0.963838 2.030637 0.739615
H	-2.211879 1.426428 -0.012294
 19
 Electronic_Energy: -873.660208333  Gyration_radius:  2.29237507399
 C	-2.785431 -0.650501 0.457948
S	-1.262815 0.154111 0.009876
O	-0.600246 -0.903167 -0.959605
O	-1.582760 1.340644 -0.763312
O	-0.435117 0.297768 1.206333
H	-3.338115 0.037192 1.099141
H	-3.342853 -0.856625 -0.455482
H	-2.550362 -1.571131 0.991374
N	1.767281 1.990933 -0.040577
H	2.882148 0.668542 0.118900
H	1.105077 1.796231 0.709613
H	2.113457 2.937400 0.076300
H	1.227551 1.965299 -0.902227
O	3.390383 -0.186742 0.220138
H	4.111996 -0.160849 -0.411515
O	1.516481 -2.024840 -0.174075
H	2.272638 -1.404403 0.006198
H	1.537590 -2.739413 0.465106
H	0.217610 -1.360857 -0.554914
 19
 Electronic_Energy: -873.659261549  Gyration_radius:  2.42333615076
 C	1.964805 -0.128672 1.547291
S	1.422562 -0.217778 -0.148689
O	1.219056 1.301025 -0.522732
O	2.508330 -0.737554 -0.951858
O	0.121169 -0.883371 -0.169702
H	2.151058 -1.148420 1.886126
H	2.882709 0.458414 1.579245
H	1.180558 0.339162 2.142934
N	-2.601132 -2.034436 0.039618
H	-2.872067 -2.606680 -0.753259
H	-1.592665 -1.888896 -0.012168
H	-3.151297 -0.359916 0.072216
H	-2.803250 -2.564265 0.880643
O	-3.339154 0.618925 0.078673
H	-3.979382 0.774250 -0.620428
O	-1.156995 2.141383 -0.018296
H	-1.302811 2.821773 0.641673
H	0.271744 1.609215 -0.332121
H	-1.945743 1.539632 0.004406
 19
 Electronic_Energy: -873.660771953  Gyration_radius:  2.23214429884
 C	-0.654429 -0.489103 1.575283
S	-1.313826 -0.215495 -0.057019
O	-1.313201 1.360699 -0.183194
O	-0.343595 -0.774312 -1.002283
O	-2.694021 -0.648397 -0.112514
H	-0.754435 -1.558554 1.773177
H	0.405019 -0.206286 1.555407
H	-1.227500 0.089572 2.298675
N	2.389471 -1.807821 -0.588929
H	1.389584 -1.691571 -0.766247
H	2.855689 -1.789468 -1.491434
H	2.652900 -0.400546 0.390021
H	2.534692 -2.733693 -0.198439
O	2.538732 0.461975 0.880802
H	3.297251 0.602080 1.449912
O	1.103861 2.237770 -0.530129
H	1.736669 1.662441 -0.040563
H	1.377720 2.241186 -1.451170
H	-0.380293 1.720254 -0.357692
 19
 Electronic_Energy: -873.657624537  Gyration_radius:  2.32571275616
 S	-0.358204 -0.499136 0.054591
O	0.059787 0.354946 1.311780
O	0.664305 -1.503476 -0.235165
H	0.893968 0.914817 1.101722
O	-0.731024 0.390017 -1.048907
C	-1.805317 -1.291902 0.701027
H	-1.520127 -1.844866 1.595319
H	-2.554070 -0.525003 0.906191
H	-2.160902 -1.966977 -0.078192
N	3.361386 -0.258330 -0.787540
H	2.708785 1.045074 0.124514
H	3.594101 -0.085570 -1.759940
H	4.160937 -0.708378 -0.354044
H	2.577164 -0.912621 -0.763921
O	2.166710 1.661940 0.701856
H	2.010929 2.465675 0.198717
O	-3.458029 1.106396 -0.594574
H	-3.736875 2.020871 -0.673340
H	-2.554437 1.064287 -0.943770
 19
 Electronic_Energy: -873.659729700  Gyration_radius:  2.23308689478
 S	-1.268147 0.099952 -0.219667
O	-1.117337 -1.468333 -0.236806
O	-2.568792 0.425305 -0.760906
H	-0.186496 -1.738685 0.076606
O	-0.073144 0.696863 -0.832191
C	-1.221147 0.489689 1.518586
H	-2.064944 -0.005326 1.998977
H	-0.271048 0.139556 1.924984
H	-1.303190 1.572972 1.614607
N	2.954210 -0.428335 -0.626555
H	2.528050 -0.284159 -1.537865
H	1.938177 -1.468370 0.209679
H	3.927962 -0.673496 -0.770819
H	2.913783 0.473520 -0.145893
O	1.212162 -1.990023 0.680713
H	1.514702 -2.893343 0.797216
O	1.896985 2.145915 0.458068
H	2.017012 3.055769 0.177500
H	1.124766 1.804728 -0.026987
 19
 Electronic_Energy: -873.660317250  Gyration_radius:  2.25382147779
 C	-0.760017 -0.210004 1.631843
S	-1.356390 -0.207331 -0.048028
O	-2.769546 -0.516826 -0.053590
O	-1.213215 1.312463 -0.471348
O	-0.438398 -1.018179 -0.846984
H	0.291352 0.088723 1.637470
H	-1.376330 0.477893 2.210703
H	-0.871236 -1.228231 2.007482
N	2.415351 -1.794177 -0.585897
H	1.419520 -1.692391 -0.793773
H	2.918972 -1.726253 -1.464514
H	2.626678 -0.449798 0.455357
H	2.564286 -2.728408 -0.219185
O	2.556375 0.403249 0.978778
H	3.392489 0.539895 1.429242
O	1.282965 2.040497 -0.718426
H	-0.252484 1.569092 -0.626843
H	1.443688 2.976361 -0.576722
H	1.852502 1.540051 -0.087984
 19
 Electronic_Energy: -873.662904148  Gyration_radius:  2.26116242484
 C	-1.266471 -1.158744 -1.276118
S	-1.399915 0.059960 0.023412
O	-0.146733 -0.181675 0.886181
O	-1.274712 1.384418 -0.618803
O	-2.618894 -0.222008 0.762551
H	-2.174770 -1.104418 -1.879398
H	-0.394009 -0.931428 -1.888388
H	-1.167751 -2.135865 -0.807171
N	1.392155 1.818333 0.353854
H	0.724472 1.012481 0.687311
H	2.242942 1.332155 0.004599
H	0.862812 2.306967 -0.367789
H	1.642364 2.455715 1.103331
O	3.213667 0.201081 -0.577961
H	3.898278 0.071607 -1.237842
O	1.908326 -1.840319 0.497326
H	2.011756 -2.428761 1.248640
H	1.048039 -1.367051 0.603717
H	2.905005 -0.678587 -0.256224
 19
 Electronic_Energy: -873.657786294  Gyration_radius:  2.22364939428
 C	-1.945640 -1.325837 0.079011
S	-0.337768 -0.606197 -0.110841
O	0.606995 -1.590879 -0.626226
O	-0.453572 0.641830 -0.878694
O	-0.018213 -0.270573 1.396045
H	-2.616906 -0.557454 0.467815
H	-2.261138 -1.640767 -0.916357
H	-1.859732 -2.181274 0.748165
N	2.633262 0.716168 -1.233507
H	2.596737 0.757842 0.486431
H	2.516989 -0.258199 -1.502421
H	1.776444 1.186101 -1.519404
H	3.407965 1.109346 -1.756585
O	-2.967739 1.746234 -0.045035
H	-2.905025 2.501174 0.544143
H	-2.084089 1.631288 -0.426543
O	2.348683 0.699647 1.458067
H	0.927670 0.117654 1.480795
H	3.017153 0.165231 1.894655
 19
 Electronic_Energy: -873.660016145  Gyration_radius:  2.17622470497
 S	-1.225200 -0.295519 -0.086324
O	-0.600568 -0.438225 1.363140
O	-2.304558 -1.250800 -0.197351
H	0.380906 -0.210389 1.386368
O	-0.133151 -0.332362 -1.069647
C	-1.887749 1.354626 -0.071040
H	-2.603942 1.420973 0.747755
H	-1.059946 2.056516 0.051430
H	-2.384327 1.507644 -1.030104
N	2.698926 -1.243653 -0.779948
H	1.754777 -1.265233 -1.166706
H	3.066377 -2.189265 -0.779789
H	3.273612 -0.686164 -1.404488
H	2.372158 -0.455205 0.673570
O	1.952616 0.106684 1.399239
H	2.435911 -0.030606 2.217738
O	1.346517 2.162136 -0.572370
H	0.982277 1.398758 -1.039295
H	1.732569 1.779623 0.226498
 19
 Electronic_Energy: -873.659217795  Gyration_radius:  2.43739025704
 S	-1.491136 0.224075 0.060901
O	-0.413722 0.753838 1.068871
O	-2.790000 0.663688 0.523898
H	0.512705 0.305670 0.962977
O	-1.279728 -1.204409 -0.200178
C	-1.092416 1.078410 -1.447152
H	-1.175766 2.150023 -1.266155
H	-0.079127 0.802174 -1.751142
H	-1.815572 0.757087 -2.197799
N	3.872674 1.308550 -0.267682
H	4.806713 0.953475 -0.091932
H	3.800969 2.207543 0.197714
H	3.771693 1.491953 -1.261061
O	1.104174 -2.575523 -0.438416
H	1.088711 -3.428767 0.001250
H	0.194507 -2.227441 -0.399452
O	1.855294 -0.296663 0.859843
H	1.806583 -1.176002 0.430664
H	2.584396 0.221336 0.445075
 19
 Electronic_Energy: -873.657359978  Gyration_radius:  2.29136799079
 C	1.887508 -1.346852 -0.448986
S	0.396943 -0.551496 0.086589
O	0.182682 -0.758460 1.511243
O	0.422170 0.846730 -0.379518
O	-0.661191 -1.360194 -0.755156
H	1.930047 -1.291116 -1.536473
H	2.713736 -0.785231 -0.007505
H	1.864855 -2.379583 -0.102788
N	-2.369070 2.042230 -0.116366
H	-1.363058 1.923844 -0.247612
H	-2.510996 2.644297 0.687923
H	-2.739470 2.521923 -0.930321
H	-2.887353 0.397750 0.020490
O	3.165720 1.593788 0.005650
H	2.210376 1.626265 -0.153684
H	3.331318 2.176544 0.749947
O	-2.966870 -0.601351 0.016019
H	-3.168192 -0.877341 0.914829
H	-1.613994 -1.112011 -0.457651
 19
 Electronic_Energy: -873.657378181  Gyration_radius:  2.3006555929
 C	-2.725867 -0.254806 0.881434
S	-1.283057 -0.028228 -0.133398
O	-1.085222 -1.236954 -0.928568
O	-1.413588 1.239445 -0.860111
O	-0.141347 0.116402 0.915640
H	-2.854658 0.627071 1.509697
H	-3.575163 -0.379225 0.208804
H	-2.577225 -1.151377 1.483365
N	1.310907 1.917993 -0.010907
H	0.625349 2.458138 -0.539930
H	0.622892 0.974071 0.502539
H	2.002367 1.520251 -0.645758
H	1.796071 2.493961 0.665789
O	3.793243 0.000718 0.097505
H	4.501527 -0.600250 0.391462
O	1.607863 -1.793170 -0.030114
H	3.050379 -0.652262 -0.038573
H	1.001339 -1.374484 0.604744
H	1.027287 -1.972893 -0.774842
 19
 Electronic_Energy: -873.658563246  Gyration_radius:  2.24316684219
 C	-1.432254 1.397146 -0.723176
S	-1.321592 -0.232269 -0.021222
O	-0.425551 -1.028462 -0.859982
O	-0.608535 0.032149 1.378676
O	-2.650315 -0.724610 0.272098
H	-2.049181 2.003492 -0.059790
H	-0.422505 1.806452 -0.818124
H	-1.909439 1.288610 -1.698100
N	2.422276 -1.768191 -0.711075
H	2.312924 -0.680312 0.534116
H	2.692586 -2.728595 -0.527790
H	1.437717 -1.757349 -0.983764
H	2.967317 -1.434398 -1.499519
O	2.046394 0.051838 1.184381
H	0.386605 0.029557 1.296059
H	2.524827 -0.083300 2.006228
O	1.726168 2.242069 -0.530111
H	2.138545 3.078439 -0.304438
H	1.998380 1.604290 0.150761
 19
 Electronic_Energy: -873.656585678  Gyration_radius:  2.31116119996
 C	0.476230 1.773011 -0.387609
S	-0.366854 0.358814 0.264818
O	-1.829494 0.911294 0.461357
O	-0.405534 -0.706645 -0.747832
O	0.215649 0.015293 1.557001
H	1.523355 1.485358 -0.533164
H	0.006306 2.044220 -1.332767
H	0.386169 2.578087 0.342048
N	-3.424361 -0.844819 -0.619211
H	-2.525780 0.245660 0.068200
H	-4.128720 -0.504851 -1.265813
H	-2.722938 -1.362614 -1.145467
H	-3.871356 -1.485724 0.028779
O	3.345602 0.390610 -0.771602
H	4.301057 0.444953 -0.712828
O	2.146357 -1.865130 0.321227
H	1.734110 -1.472747 1.103576
H	1.411371 -1.930608 -0.302777
H	3.088598 -0.470452 -0.387952
 19
 Electronic_Energy: -873.656140258  Gyration_radius:  2.3886885214
 S	-0.528749 -0.206896 -0.519592
O	0.360454 0.775969 -1.137245
O	-1.809573 -0.460182 -1.176435
H	1.960287 1.426162 -0.511544
O	-0.797424 0.212666 0.979024
C	0.365339 -1.723925 -0.317850
H	0.652264 -2.055429 -1.316571
H	1.250667 -1.526630 0.297109
H	-0.299902 -2.447897 0.152413
N	-3.369962 0.672843 1.130011
H	-3.624279 1.654212 1.180250
H	-3.917585 0.167564 1.818752
H	-3.613444 0.327381 0.203197
H	-1.804344 0.412432 1.117840
O	2.862793 1.559160 -0.167410
H	3.411760 1.760500 -0.928655
O	3.073988 -0.851815 1.181534
H	3.128624 0.019849 0.743675
H	3.191725 -0.680545 2.118291
 19
 Electronic_Energy: -873.657010837  Gyration_radius:  2.39234887044
 C	1.033195 0.193879 1.518021
S	0.434370 -0.446502 -0.029569
O	1.544445 -1.039032 -0.761340
O	-0.746033 -1.265181 0.235741
O	0.013114 0.851580 -0.823701
H	0.225577 0.755231 1.989389
H	1.317417 -0.662931 2.130202
H	1.903070 0.819729 1.308301
N	-3.644404 -0.601065 -0.080484
H	-2.786201 -1.151001 -0.022365
H	-4.132119 -0.867029 -0.929417
H	-4.232649 -0.853111 0.706824
H	-2.902523 0.940579 -0.009705
O	-2.252165 1.702615 0.047722
H	-0.881034 1.213396 -0.503667
H	-2.655166 2.476321 -0.353051
O	3.822453 0.564650 -0.083790
H	4.217562 1.075228 -0.793649
H	3.233281 -0.075250 -0.511539
 19
 Electronic_Energy: -873.657010837  Gyration_radius:  2.39235080591
 C	1.033201 0.193884 1.518018
S	0.434370 -0.446496 -0.029570
O	1.544443 -1.039025 -0.761346
O	-0.746031 -1.265178 0.235745
O	0.013109 0.851584 -0.823699
H	0.225584 0.755232 1.989391
H	1.317429 -0.662927 2.130197
H	1.903074 0.819736 1.308296
N	-3.644405 -0.601074 -0.080481
H	-4.232647 -0.853121 0.706828
H	-2.786199 -1.151006 -0.022362
H	-4.132120 -0.867043 -0.929413
O	3.822460 0.564639 -0.083788
H	4.217595 1.075201 -0.793645
H	3.233283 -0.075253 -0.511543
O	-2.252174 1.702612 0.047719
H	-2.902530 0.940573 -0.009706
H	-0.881041 1.213397 -0.503665
H	-2.655178 2.476315 -0.353057
 19
 Electronic_Energy: -873.656593207  Gyration_radius:  2.30739820054
 C	-0.511974 -1.786437 -0.382895
S	0.363162 -0.382206 0.247094
O	-0.175368 -0.033120 1.556311
O	1.825521 -0.953467 0.392434
O	0.382951 0.686878 -0.763593
H	-0.065768 -2.066249 -1.336725
H	-0.418602 -2.590399 0.347538
H	-1.557646 -1.483205 -0.506515
N	3.412299 0.883745 -0.574681
H	4.142150 0.585065 -1.213328
H	3.826684 1.503910 0.113876
H	2.716874 1.410583 -1.099567
H	2.517402 -0.260426 0.045934
O	-3.358916 -0.347186 -0.728268
H	-4.313698 -0.383337 -0.645663
O	-2.091652 1.896050 0.317777
H	-3.079342 0.516622 -0.367238
H	-1.712081 1.520105 1.123433
H	-1.341108 1.901797 -0.292404
 19
 Electronic_Energy: -873.656574090  Gyration_radius:  2.30776674204
 C	-0.472731 -1.767913 -0.424251
S	0.366293 -0.373409 0.275065
O	0.386360 0.730364 -0.699037
O	-0.204509 -0.082990 1.583815
O	1.836482 -0.918209 0.432161
H	-0.380761 -2.596589 0.278172
H	-1.520759 -1.478619 -0.559089
H	-0.003327 -2.005176 -1.378545
N	3.400295 0.877148 -0.638247
H	2.519583 -0.239001 0.040821
H	3.872876 1.491171 0.017529
H	4.079173 0.561197 -1.323171
H	2.681052 1.415615 -1.117540
O	-3.333371 -0.367641 -0.787059
H	-4.290101 -0.367408 -0.843704
O	-2.131273 1.863628 0.340140
H	-3.071342 0.489473 -0.399032
H	-1.793107 1.493917 1.166266
H	-1.349170 1.876185 -0.229672
 19
 Electronic_Energy: -873.656315300  Gyration_radius:  2.29434369034
 S	0.479712 -0.621462 -0.329675
O	0.528037 0.826804 0.322842
O	1.847496 -1.121506 -0.443236
H	1.508524 1.096029 0.534657
O	-0.339334 -0.538845 -1.533247
C	-0.399664 -1.563709 0.889142
H	0.189340 -1.567788 1.806300
H	-1.384221 -1.109905 1.045254
H	-0.496003 -2.574386 0.489498
N	3.054148 1.355899 0.736817
H	3.421447 2.129711 0.192187
H	3.432284 0.490112 0.356083
H	3.380098 1.458552 1.692336
O	-2.154709 1.605828 -0.884219
H	-1.725718 0.913004 -1.410195
H	-1.415873 2.016784 -0.421620
O	-3.188094 0.035336 1.157232
H	-2.981873 0.653123 0.428568
H	-4.131608 -0.131820 1.114188
 19
 Electronic_Energy: -873.656315299  Gyration_radius:  2.2943436446
 C	-0.399675 -1.563725 0.889109
S	0.479714 -0.621451 -0.329676
O	0.528038 0.826798 0.322872
O	1.847498 -1.121498 -0.443236
O	-0.339320 -0.538804 -1.533255
H	-0.496013 -2.574392 0.489439
H	0.189322 -1.567830 1.806272
H	-1.384232 -1.109922 1.045224
N	3.054155 1.355876 0.736823
H	3.421462 2.129677 0.192184
H	1.508524 1.096025 0.534691
H	3.432253 0.490078 0.356075
H	3.380136 1.458516 1.692333
O	-2.154702 1.605840 -0.884191
H	-1.415871 2.016774 -0.421565
H	-1.725706 0.913033 -1.410186
O	-3.188117 0.035316 1.157213
H	-4.131627 -0.131857 1.114147
H	-2.981893 0.653118 0.428562
 19
 Electronic_Energy: -873.656603924  Gyration_radius:  2.31004822053
 C	0.490884 1.775536 -0.401124
S	-0.364303 0.371975 0.258532
O	0.201705 0.040239 1.560556
O	-1.827652 0.932450 0.429661
O	-0.396146 -0.705624 -0.742471
H	0.030485 2.039173 -1.352945
H	0.399719 2.588347 0.319771
H	1.537683 1.479791 -0.533774
N	-3.419218 -0.865391 -0.599860
H	-2.718161 -1.397604 -1.111822
H	-4.127110 -0.548875 -1.254453
H	-3.861585 -1.486017 0.070626
H	-2.520343 0.254149 0.055020
O	3.354018 0.365063 -0.759991
H	4.301169 0.430191 -0.624334
H	3.077133 -0.495318 -0.388757
O	2.117996 -1.881766 0.319485
H	1.365372 -1.918283 -0.286499
H	1.734346 -1.495514 1.118496
 19
 Electronic_Energy: -873.656073630  Gyration_radius:  2.2951480203
 C	0.222905 1.923867 0.351994
S	-0.354418 0.247808 0.341229
O	-1.824940 0.400596 0.890280
O	-0.416629 -0.245250 -1.037057
O	0.434204 -0.518566 1.303632
H	1.240188 1.891940 -0.049188
H	-0.431698 2.515097 -0.288087
H	0.193809 2.278431 1.381844
N	-3.340970 -0.930087 -0.771891
H	-2.493112 -0.107679 0.276750
H	-4.136405 -0.458521 -1.189310
H	-2.637432 -1.081216 -1.492738
H	-3.649514 -1.835801 -0.433312
O	2.543001 0.662168 -1.446820
H	1.803961 0.244171 -1.901099
O	2.921807 -1.468637 0.361128
H	2.909219 -0.046154 -0.888123
H	2.094940 -1.283409 0.835956
H	3.566550 -1.756859 1.009608
 19
 Electronic_Energy: -873.656286887  Gyration_radius:  2.30519372562
 C	0.391952 -1.558781 0.871992
S	-0.486397 -0.605123 -0.338163
O	-1.848295 -1.116171 -0.470778
O	-0.550385 0.831907 0.334640
O	0.340700 -0.497899 -1.535250
H	1.368846 -1.095727 1.048459
H	-0.208137 -1.588947 1.781502
H	0.507034 -2.560267 0.454082
N	-3.087206 1.332515 0.749140
H	-3.463060 0.473441 0.351682
H	-1.532038 1.088114 0.547606
H	-3.455288 2.114748 0.216925
H	-3.419194 1.417390 1.704461
O	2.225496 1.579034 -0.883021
H	1.752439 0.893932 -1.382329
H	1.517017 2.065407 -0.447398
O	3.187954 0.009538 1.186494
H	3.002481 0.629416 0.453505
H	4.127224 -0.181718 1.149500
 19
 Electronic_Energy: -873.659190243  Gyration_radius:  2.39380273296
 S	1.470186 0.109392 -0.002204
O	0.614986 0.390184 -1.282834
O	2.865774 0.064402 -0.386098
H	-0.390037 0.145685 -1.191165
O	0.905207 -1.022722 0.743793
C	1.193274 1.566390 0.990095
H	0.125494 1.640542 1.200804
H	1.762306 1.449023 1.912358
H	1.542420 2.432346 0.428382
N	-3.570412 1.446361 0.302852
H	-4.332958 1.661229 -0.331866
H	-3.172512 2.326785 0.612267
H	-3.962506 0.981414 1.115462
O	-1.810031 -0.213192 -1.017626
H	-2.407050 0.401947 -0.536285
O	-1.460872 -2.442432 0.503123
H	-1.848879 -1.077420 -0.554749
H	-1.363602 -3.327037 0.141924
H	-0.562930 -2.117579 0.694729
 19
 Electronic_Energy: -873.657392915  Gyration_radius:  2.24249249204
 C	-1.951297 -1.296428 -0.650283
S	-0.497183 -0.474623 -0.058993
O	0.581127 -1.584893 -0.339021
O	-0.241186 0.699466 -0.904267
O	-0.611397 -0.224038 1.375062
H	-2.770000 -0.587714 -0.508682
H	-1.809515 -1.532416 -1.704515
H	-2.100911 -2.197717 -0.056589
N	2.572569 1.762622 -0.421669
H	2.630802 2.566154 0.195324
H	1.603236 1.673858 -0.730937
H	3.147092 1.956858 -1.235350
O	-2.766844 1.802541 0.425988
H	-2.320826 1.480534 1.217346
H	-2.047955 1.970185 -0.194189
O	2.803127 -0.748798 0.565062
H	1.496982 -1.299665 0.038144
H	2.845951 0.209218 0.269527
H	2.861249 -0.759341 1.524600
 19
 Electronic_Energy: -873.657392916  Gyration_radius:  2.24247800423
 C	-1.951319 -1.296477 -0.650246
S	-0.497204 -0.474665 -0.058970
O	-0.611440 -0.224039 1.375076
O	0.581103 -1.584930 -0.338965
O	-0.241205 0.699411 -0.904266
H	-1.809549 -1.532482 -1.704475
H	-2.100935 -2.197755 -0.056536
H	-2.770022 -0.587763 -0.508652
N	2.572489 1.762651 -0.421657
H	3.147019 1.956937 -1.235320
H	2.630689 2.566148 0.195382
H	1.603163 1.673859 -0.730937
H	2.845912 0.209248 0.269509
O	-2.766645 1.802743 0.425935
H	-2.320703 1.480639 1.217297
H	-2.047716 1.970066 -0.194285
O	2.803131 -0.748794 0.564969
H	2.861343 -0.759422 1.524501
H	1.496986 -1.299660 0.038117
 19
 Electronic_Energy: -873.656160465  Gyration_radius:  2.26931097986
 C	0.263242 -1.620271 1.137933
S	-0.466450 -0.673752 -0.172038
O	-0.524992 0.769082 0.477306
O	0.462595 -0.655285 -1.300303
O	-1.831490 -1.126339 -0.428186
H	0.436180 -2.622704 0.744623
H	1.198767 -1.124722 1.416650
H	-0.437767 -1.645062 1.972008
N	-2.928853 1.663304 0.019971
H	-3.349579 0.794009 -0.303359
H	-2.996314 2.346422 -0.727958
H	-3.463689 2.005805 0.811544
H	-1.465179 1.193154 0.323407
O	2.382974 0.760394 1.543857
H	2.737018 0.857737 0.642074
H	1.584045 1.296734 1.540522
O	2.832483 0.872024 -1.231622
H	3.543097 0.439643 -1.710255
H	2.026581 0.358512 -1.412471
 19
 Electronic_Energy: -873.656160465  Gyration_radius:  2.26930947096
 C	-0.263210 -1.620212 1.138027
S	0.466444 -0.673761 -0.172016
O	1.831482 -1.126349 -0.428166
O	-0.462628 -0.655368 -1.300259
O	0.524987 0.769113 0.477241
H	-1.198733 -1.124656 1.416736
H	-0.436148 -2.622669 0.744778
H	0.437818 -1.644949 1.972087
N	2.928854 1.663299 0.019886
H	3.349569 0.793995 -0.303435
H	1.465178 1.193171 0.323332
H	3.463695 2.005801 0.811455
H	2.996326 2.346409 -0.728050
O	-2.382910 0.760504 1.543844
H	-1.583952 1.296802 1.540404
O	-2.832530 0.871941 -1.231635
H	-3.543151 0.439528 -1.710228
H	-2.737005 0.857780 0.642075
H	-2.026630 0.358421 -1.412469
 19
 Electronic_Energy: -873.657774672  Gyration_radius:  2.16475765148
 C	-2.502243 1.020950 -0.163448
S	-1.166334 -0.101031 0.172366
O	-0.533628 0.285104 1.428365
O	-1.617844 -1.475892 0.015425
O	-0.201161 0.267562 -1.040275
H	-2.923930 0.776767 -1.137741
H	-3.239112 0.874304 0.626970
H	-2.113673 2.038861 -0.139789
N	2.468353 -0.513804 1.142142
H	2.697819 0.425590 0.812030
H	1.639618 -0.412194 1.726173
H	1.991017 -1.306265 -0.261279
H	3.230670 -0.855054 1.716935
O	2.053143 2.037680 -0.402715
H	1.206285 1.626613 -0.629680
H	2.460359 2.275861 -1.239006
O	1.526394 -1.541969 -1.130932
H	0.482828 -0.514861 -1.170515
H	1.149214 -2.422073 -1.035204
 19
 Electronic_Energy: -873.656314300  Gyration_radius:  2.29419248957
 C	0.403287 -1.561733 -0.890204
S	-0.480176 -0.622854 0.328294
O	0.334719 -0.542762 1.534740
O	-0.526725 0.827205 -0.321425
O	-1.848265 -1.123242 0.435914
H	-0.182836 -1.563191 -1.809219
H	1.388280 -1.107608 -1.042407
H	0.498277 -2.573539 -0.493141
N	-3.052717 1.357831 -0.734878
H	-3.421634 2.122299 -0.178285
H	-3.430827 0.485700 -0.368951
H	-3.376416 1.475995 -1.689352
H	-1.506967 1.097602 -0.532574
O	3.192058 0.038861 -1.153704
H	4.136432 -0.123779 -1.111993
O	2.149657 1.605256 0.885262
H	1.408295 2.007533 0.418796
H	1.724756 0.914214 1.416612
H	2.983202 0.653468 -0.423107
 19
 Electronic_Energy: -873.655694080  Gyration_radius:  2.31578003299
 C	0.274126 -0.126939 -1.815202
S	-0.347300 -0.344296 -0.166672
O	-1.771884 -0.968821 -0.405647
O	0.484071 -1.330593 0.517026
O	-0.516259 0.969869 0.462602
H	1.214230 0.425148 -1.718872
H	0.423169 -1.112442 -2.256044
H	-0.453880 0.454278 -2.381492
N	-3.502420 0.639512 0.720935
H	-3.890979 0.264361 1.580423
H	-4.263232 1.019640 0.167873
H	-2.866224 1.396216 0.964556
H	-2.505997 -0.365004 0.013339
O	2.373976 1.802504 -0.245537
H	1.555317 1.920935 0.246977
O	3.225877 -0.646717 0.818175
H	2.808618 1.034757 0.168856
H	3.683795 -0.785829 1.649894
H	2.357931 -1.068207 0.902956
 19
 Electronic_Energy: -873.657061383  Gyration_radius:  2.38838002101
 S	-1.424534 0.079662 -0.026427
O	-0.597957 -1.273631 0.043584
O	-0.792873 0.996444 -0.973467
H	0.289410 -1.112100 0.509154
O	-1.694851 0.568972 1.317109
C	-2.916502 -0.554916 -0.751295
H	-2.673259 -0.994882 -1.717820
H	-3.343375 -1.293212 -0.073378
H	-3.589389 0.294676 -0.871446
N	2.016427 1.634268 0.048451
H	2.747114 1.375194 -0.612364
H	1.144066 1.766489 -0.463084
H	1.812779 0.263274 0.888036
H	2.269213 2.508761 0.494319
O	1.674497 -0.716951 1.156352
H	1.697849 -0.773867 2.115574
O	3.761033 -0.697872 -0.806473
H	3.165573 -1.035658 -0.120469
H	3.857792 -1.399339 -1.453912
 19
 Electronic_Energy: -873.657061383  Gyration_radius:  2.3883784129
 C	2.916486 -0.554939 -0.751308
S	1.424535 0.079662 -0.026426
O	0.792862 0.996429 -0.973472
O	0.597950 -1.273625 0.043624
O	1.694878 0.568995 1.317096
H	3.343366 -1.293224 -0.073384
H	2.673223 -0.994922 -1.717820
H	3.589376 0.294647 -0.871486
N	-2.016441 1.634275 0.048411
H	-2.269245 2.508778 0.494249
H	-1.812789 0.263309 0.888036
H	-2.747116 1.375170 -0.612406
H	-1.144075 1.766489 -0.463117
O	-3.761009 -0.697913 -0.806469
H	-3.857737 -1.399396 -1.453896
H	-3.165554 -1.035670 -0.120445
O	-1.674501 -0.716908 1.156380
H	-0.289415 -1.112076 0.509191
H	-1.697856 -0.773799 2.115603
 19
 Electronic_Energy: -873.656146419  Gyration_radius:  2.30803802419
 C	-0.242498 0.920083 1.633427
S	0.348105 -0.158873 0.356620
O	0.464165 0.598156 -0.894180
O	1.792121 -0.535142 0.855044
O	-0.472231 -1.369769 0.350309
H	-0.287206 0.357983 2.565341
H	0.442248 1.764192 1.709300
H	-1.231630 1.257522 1.305812
N	3.447396 0.090951 -1.058216
H	3.857794 -0.700689 -1.542790
H	2.800813 0.551093 -1.694734
H	2.499213 -0.304918 0.125398
H	4.191454 0.741453 -0.827261
O	-2.465033 1.613182 -0.507792
H	-2.892865 0.745188 -0.611892
H	-1.722940 1.598483 -1.121178
O	-3.117229 -1.131304 -0.595566
H	-2.227119 -1.371448 -0.289352
H	-3.290573 -1.655029 -1.380124
 19
 Electronic_Energy: -873.656241227  Gyration_radius:  2.30669467657
 C	-0.224215 -1.175593 1.495600
S	0.351921 0.086481 0.390962
O	-0.471245 1.278497 0.577649
O	1.801704 0.378663 0.931333
O	0.458873 -0.461590 -0.965198
H	0.466797 -2.016685 1.442822
H	-0.260715 -0.755023 2.500442
H	-1.216087 -1.462238 1.132548
N	3.414130 0.114786 -1.100393
H	2.740887 -0.253041 -1.770209
H	2.501539 0.293491 0.164169
H	4.178408 -0.547250 -1.013788
H	3.787636 0.983905 -1.468520
O	-3.122121 1.221346 -0.419692
H	-2.243074 1.417326 -0.054989
H	-3.285491 1.872915 -1.104880
O	-2.453587 -1.500816 -0.782805
H	-2.886615 -0.630721 -0.748125
H	-1.676647 -1.365127 -1.336000
 19
 Electronic_Energy: -873.656241987  Gyration_radius:  2.306869658
 C	-0.223544 1.181633 1.491068
S	0.351982 -0.084765 0.391141
O	0.459277 0.458175 -0.967044
O	1.801580 -0.375655 0.932700
O	-0.471774 -1.275674 0.582325
H	-0.259701 0.764952 2.497545
H	0.467501 2.022465 1.434761
H	-1.215505 1.466898 1.127269
N	3.414509 -0.119412 -1.099786
H	3.788604 -0.989835 -1.464199
H	4.178365 0.543440 -1.015738
H	2.741212 0.245266 -1.771261
H	2.501504 -0.293330 0.165422
O	-2.454127 1.497676 -0.788326
H	-1.677253 1.359869 -1.341085
O	-3.122487 -1.223278 -0.414843
H	-3.285826 -1.877796 -1.097216
H	-2.243277 -1.417391 -0.049529
H	-2.887389 0.627840 -0.750640
 19
 Electronic_Energy: -873.656242922  Gyration_radius:  2.30656412191
 C	0.224105 -1.188034 1.486248
S	-0.351859 0.082999 0.391837
O	-1.801682 0.370788 0.934392
O	0.471396 1.273385 0.588287
O	-0.458704 -0.453974 -0.968782
H	1.216016 -1.471711 1.120990
H	0.260475 -0.775608 2.494467
H	-0.466927 -2.028647 1.426583
N	-3.413702 0.124604 -1.099791
H	-2.740460 -0.237858 -1.772528
H	-4.178292 -0.537807 -1.018977
H	-2.501386 0.292337 0.166352
H	-3.786732 0.996959 -1.460681
O	3.122119 1.224873 -0.410093
H	2.243066 1.417430 -0.043595
H	3.285446 1.882713 -1.089267
O	2.452809 -1.494077 -0.795213
H	1.675498 -1.352998 -1.346555
H	2.886808 -0.624782 -0.753851
 19
 Electronic_Energy: -873.657281752  Gyration_radius:  2.49992362255
 S	-1.601377 -0.045560 -0.188777
O	-0.051068 -0.317982 0.060787
O	-2.101009 -1.130558 -1.007382
H	0.472911 0.555126 0.103780
O	-1.760109 1.335764 -0.612310
C	-2.276494 -0.223134 1.452847
H	-2.058988 -1.230145 1.805955
H	-1.832414 0.528749 2.103056
H	-3.354804 -0.075207 1.373586
N	2.603841 -1.924314 0.064601
H	1.622849 -1.758811 -0.158915
H	2.969126 -2.591023 -0.608985
H	3.434826 -0.356631 -0.050578
H	2.628626 -2.367883 0.978287
O	3.701789 0.587834 -0.125650
H	4.506022 0.706286 0.386468
O	1.361015 1.798636 0.220472
H	1.166480 2.444125 -0.466020
H	2.294537 1.493832 0.097172
 19
 Electronic_Energy: -873.656289674  Gyration_radius:  2.3020173221
 C	-0.252615 -1.911780 0.405093
S	0.362456 -0.251584 0.319664
O	-0.417616 0.581615 1.233275
O	1.823128 -0.414521 0.889022
O	0.448250 0.173798 -1.079758
H	0.397348 -2.548217 -0.194881
H	-0.253440 -2.220046 1.450535
H	-1.262723 -1.873801 -0.014332
N	3.360216 0.935679 -0.733173
H	3.632646 1.857387 -0.406489
H	4.185545 0.471858 -1.098618
H	2.496731 0.114135 0.297570
H	2.691037 1.051806 -1.492147
O	-2.952858 1.495737 0.368645
H	-2.086462 1.322566 0.774155
H	-3.589901 1.515840 1.086091
O	-2.561274 -0.655799 -1.414089
H	-1.829532 -0.274904 -1.910569
H	-2.903405 0.083007 -0.881040
 19
 Electronic_Energy: -873.660426081  Gyration_radius:  2.34274239772
 C	-2.220768 1.380919 0.476670
S	-1.405064 -0.118303 -0.051074
O	-1.020064 -0.878329 1.166894
O	-2.321934 -0.804742 -0.958021
O	-0.132242 0.348950 -0.753628
H	-2.478948 1.945296 -0.420797
H	-3.134023 1.086984 0.997544
H	-1.579603 1.968329 1.134982
N	1.365935 -1.675750 0.107620
H	0.551843 -2.078517 0.587824
H	0.939627 -0.891057 -0.460427
H	2.042617 -1.261438 0.752027
H	1.872000 -2.323952 -0.489556
O	3.654649 -0.256057 -0.045105
H	4.601042 -0.126193 0.036763
O	1.949882 1.874467 0.068127
H	3.236389 0.634285 -0.068222
H	2.047894 2.653792 -0.487138
H	1.102912 1.455737 -0.205296
 19
 Electronic_Energy: -873.655724960  Gyration_radius:  2.28382422176
 C	-0.479289 1.662371 -1.043958
S	0.350196 0.518989 0.024938
O	0.230986 -0.845871 -0.521059
O	1.850701 0.970432 -0.154632
O	-0.092285 0.723469 1.395182
H	-0.241288 2.670454 -0.703655
H	-0.133331 1.496058 -2.063542
H	-1.547237 1.451852 -0.926479
N	3.245210 -1.224905 0.190589
H	3.413082 -1.453145 1.165644
H	2.577316 -1.898803 -0.177481
H	2.473880 0.158284 0.002055
H	4.119620 -1.328582 -0.313785
O	-3.074382 0.486702 0.398755
H	-2.597338 0.634868 1.221497
O	-2.246625 -2.153694 -0.189664
H	-2.996461 -0.469556 0.236910
H	-2.519923 -2.579914 -1.005077
H	-1.339350 -1.833532 -0.334119
 19
 Electronic_Energy: -873.656184213  Gyration_radius:  2.60470527394
 S	1.473430 -0.382351 -0.094971
O	1.496358 1.148985 -0.463442
O	1.845530 -1.165567 -1.257720
H	0.616927 1.611180 -0.242688
O	0.213092 -0.686312 0.594657
C	2.796728 -0.477262 1.092560
H	3.712522 -0.137867 0.608663
H	2.547355 0.151372 1.946776
H	2.886295 -1.521980 1.391936
N	-4.754869 -0.896010 0.186029
H	-5.430133 -0.194589 0.471639
H	-4.766102 -1.636303 0.879889
H	-5.073853 -1.291467 -0.692584
H	-3.069767 -0.171841 -0.109388
O	-2.188176 0.200561 -0.328710
H	-1.507553 -0.426583 -0.048633
O	-0.710620 2.324247 0.034839
H	-0.824344 2.655406 0.929497
H	-1.411978 1.640602 -0.110128
 19
 Electronic_Energy: -873.656351840  Gyration_radius:  2.28735722237
 C	1.046422 -0.909967 1.412704
S	0.597161 -0.496256 -0.257402
O	-0.572993 -1.497731 -0.592035
O	0.072452 0.876262 -0.245972
O	1.701532 -0.802281 -1.144924
H	1.851048 -0.225744 1.690905
H	0.171674 -0.770305 2.049203
H	1.383875 -1.946230 1.426013
N	-2.772755 1.809260 -0.215810
H	-2.970625 2.528680 0.471768
H	-2.907731 0.192865 0.320943
H	-3.229325 2.074223 -1.082206
H	-1.764989 1.795776 -0.378385
O	2.876819 1.734292 0.440838
H	3.215510 1.197994 -0.283297
H	1.972070 1.941442 0.176964
O	-2.724394 -0.755535 0.594645
H	-3.529157 -1.266328 0.479584
H	-1.443517 -1.227348 -0.139027
 19
 Electronic_Energy: -873.657512764  Gyration_radius:  2.16176179888
 C	-1.949480 1.405577 0.132714
S	-1.197070 -0.204808 0.146738
O	-2.188764 -1.214353 -0.175865
O	-0.197909 -0.015417 -1.084544
O	-0.419066 -0.358451 1.372531
H	-1.174847 2.151770 0.312984
H	-2.432369 1.552184 -0.833158
H	-2.687612 1.410419 0.935469
N	2.606105 -0.227844 1.092403
H	2.196464 -1.220954 -0.198590
H	1.796191 -0.299257 1.705669
H	3.448471 -0.357120 1.641408
H	2.598980 0.722796 0.719493
O	1.561626 2.162361 -0.491567
H	0.975344 1.500910 -0.890742
H	1.934384 2.667871 -1.217649
O	1.726737 -1.621622 -1.001402
H	0.529425 -0.759119 -1.097089
H	1.561847 -2.551268 -0.821941
 19
 Electronic_Energy: -873.656054832  Gyration_radius:  2.26559932617
 C	0.302073 -1.868775 0.717171
S	-0.489461 -0.634109 -0.277069
O	-1.867963 -1.017236 -0.573604
O	-0.505327 0.595573 0.718435
O	0.380627 -0.330518 -1.413749
H	1.257480 -1.452099 1.052916
H	-0.351971 -2.102243 1.556974
H	0.443714 -2.741972 0.079135
N	-2.858130 1.678548 0.388076
H	-3.296554 0.888396 -0.081998
H	-2.882395 2.475157 -0.240774
H	-3.404602 1.908165 1.211722
H	-1.410416 1.102135 0.636590
O	2.562613 0.260055 1.546508
H	1.866224 0.819819 1.900849
O	2.661709 1.272566 -1.070931
H	1.850696 0.797264 -1.322527
H	2.769281 0.650656 0.677994
H	3.331118 1.019758 -1.710613
 19
 Electronic_Energy: -873.655737050  Gyration_radius:  2.28545972577
 C	-0.471362 -1.655940 -1.054544
S	0.347667 -0.519336 0.029597
O	0.234088 0.848796 -0.509373
O	-0.109322 -0.732706 1.393543
O	1.850363 -0.970304 -0.135434
H	-0.235585 -2.666006 -0.718726
H	-1.540528 -1.447202 -0.945627
H	-0.116109 -1.482878 -2.069785
N	3.255050 1.221142 0.178366
H	3.493043 1.426844 1.143726
H	2.562595 1.901679 -0.126755
H	4.090546 1.336972 -0.385845
H	2.473634 -0.153880 0.003315
O	-3.078597 -0.488094 0.379973
H	-3.001861 0.468979 0.223029
H	-2.599096 -0.639268 1.201067
O	-2.246651 2.157545 -0.179772
H	-2.507979 2.590936 -0.995280
H	-1.337561 1.838939 -0.315476
 19
 Electronic_Energy: -873.655737050  Gyration_radius:  2.28546173735
 C	-0.471352 -1.655920 -1.054566
S	0.347664 -0.519337 0.029608
O	1.850361 -0.970308 -0.135403
O	0.234100 0.848804 -0.509344
O	-0.109351 -0.732729 1.393542
H	-1.540519 -1.447181 -0.945662
H	-0.116084 -1.482841 -2.069798
H	-0.235583 -2.665993 -0.718763
N	3.255063 1.221133 0.178342
H	3.493085 1.426843 1.143693
H	4.090543 1.336951 -0.385895
H	2.473635 -0.153881 0.003325
H	2.562602 1.901671 -0.126766
O	-2.246641 2.157553 -0.179751
H	-2.507957 2.590954 -0.995258
H	-1.337550 1.838949 -0.315446
O	-3.078611 -0.488094 0.379932
H	-3.001865 0.468982 0.223008
H	-2.599121 -0.639288 1.201028
 19
 Electronic_Energy: -873.655008662  Gyration_radius:  2.46782575906
 C	-0.439134 1.622144 0.158785
S	0.485464 0.111781 0.107442
O	0.924398 -0.164249 -1.258926
O	1.749296 0.486145 0.980569
O	-0.272272 -0.929246 0.801658
H	-0.693061 1.824610 1.199370
H	0.183094 2.414154 -0.256355
H	-1.355079 1.479059 -0.423564
N	3.817154 -0.398376 -0.379490
H	4.467997 0.312146 -0.697533
H	4.349738 -1.160383 0.027192
H	2.608575 0.158435 0.507312
H	3.309594 -0.751762 -1.188273
O	-3.528349 0.978327 -0.387040
H	-4.462906 1.150202 -0.517779
O	-2.881429 -1.674254 0.091855
H	-1.978033 -1.526661 0.422542
H	-3.433406 0.018723 -0.224308
H	-2.782354 -2.225009 -0.688889
 19
 Electronic_Energy: -873.656237733  Gyration_radius:  2.28241702732
 C	-1.049718 -0.903755 1.415584
S	-0.595256 -0.509964 -0.258132
O	-0.071275 0.865730 -0.261196
O	0.578991 -1.511726 -0.575765
O	-1.701697 -0.830401 -1.150930
H	-1.387874 -1.939592 1.440267
H	-0.176845 -0.757153 2.053079
H	-1.854222 -0.215260 1.683574
N	2.739246 1.815680 -0.233424
H	3.195578 2.074612 -1.101709
H	1.732129 1.786472 -0.399655
H	2.892291 0.208045 0.324948
H	2.925054 2.547147 0.444690
O	-2.836583 1.769894 0.448119
H	-1.928076 1.933266 0.165308
H	-3.221407 1.264328 -0.274524
O	2.717836 -0.738152 0.608950
H	1.444695 -1.229801 -0.123406
H	3.528185 -1.242623 0.504579
 19
 Electronic_Energy: -873.656054131  Gyration_radius:  2.24619520449
 C	-1.453780 0.481927 1.391045
S	-1.167979 -0.453322 -0.100091
O	-0.374141 0.578521 -1.002089
O	-0.281947 -1.567379 0.233483
O	-2.443624 -0.716309 -0.731378
H	-1.967134 -0.178466 2.090932
H	-0.494856 0.810687 1.793044
H	-2.083684 1.336655 1.144004
N	2.709013 -1.810632 0.427419
H	2.474720 -0.233725 -0.266089
H	3.113974 -1.920211 1.350806
H	1.724986 -2.075066 0.474173
H	3.180767 -2.457438 -0.195958
O	0.813990 2.843708 0.365015
H	0.140670 2.499533 -0.237879
H	0.867475 3.789380 0.207631
O	2.112092 0.567737 -0.738793
H	0.662298 0.464870 -0.928611
H	2.217072 1.349562 -0.178698
 19
 Electronic_Energy: -873.656134450  Gyration_radius:  2.29558799411
 C	1.113672 1.178030 1.228054
S	1.445558 -0.100561 0.031704
O	2.663251 0.238294 -0.673453
O	1.306986 -1.396219 0.688315
O	0.215224 0.066913 -0.972998
H	0.143554 0.988483 1.686950
H	1.911358 1.132541 1.970503
H	1.119200 2.141941 0.719497
N	-3.388647 -0.311275 0.574082
H	-4.288969 -0.463938 0.131115
H	-3.542155 -0.295047 1.576950
H	-2.169608 -1.387292 -0.054167
H	-3.047121 0.610168 0.288997
O	-1.766312 2.011535 -0.445325
H	-1.948361 2.698346 -1.090795
H	-1.028023 1.488119 -0.798025
O	-1.402215 -1.805234 -0.539660
H	-0.932742 -2.384607 0.071367
H	-0.443037 -0.731296 -0.851580
 19
 Electronic_Energy: -873.655943738  Gyration_radius:  2.25397984217
 S	1.200055 0.177986 -0.044468
O	0.184726 -0.847435 -0.684363
O	0.566457 0.836013 1.099889
H	-0.772144 -0.410522 -0.884291
O	1.792440 1.019762 -1.069436
C	2.427410 -0.958938 0.559767
H	1.973291 -1.600006 1.314584
H	2.807043 -1.539389 -0.280979
H	3.222614 -0.354971 0.997498
N	-2.035323 2.254139 0.506979
H	-1.103603 2.076421 0.884696
H	-2.225446 0.843796 -0.477325
H	-2.679093 2.351140 1.284661
H	-2.012177 3.137909 0.009261
O	-2.118552 -0.010276 -0.990916
H	-2.565417 -0.713958 -0.493291
O	-2.030411 -2.388596 0.505610
H	-2.229147 -3.289924 0.241384
H	-1.091284 -2.249360 0.321555
 19
 Electronic_Energy: -873.658260005  Gyration_radius:  2.21430060267
 C	0.579512 -0.845348 1.411124
S	1.388804 -0.066836 0.025654
O	0.265419 -0.141433 -1.108322
O	1.600417 1.337182 0.355896
O	2.489247 -0.904136 -0.401284
H	1.266080 -0.782567 2.256392
H	-0.351838 -0.316401 1.624404
H	0.391568 -1.888615 1.155436
N	-2.329444 -1.711294 -0.655652
H	-2.315663 -2.646744 -0.263015
H	-2.950714 -1.728945 -1.458324
H	-2.620038 -0.364758 0.466009
H	-1.392770 -1.500464 -0.999813
O	-2.585894 0.464485 1.014915
H	-3.460222 0.603608 1.385520
O	-1.183134 1.972960 -0.741855
H	-1.786817 1.643094 -0.040351
H	-0.557534 2.570924 -0.317488
H	-0.302322 0.698925 -1.051213
 19
 Electronic_Energy: -873.658330334  Gyration_radius:  2.21294258201
 C	-0.560949 -0.793513 1.432937
S	-1.388487 -0.076129 0.026391
O	-1.618221 1.335479 0.309254
O	-0.268361 -0.174951 -1.111618
O	-2.479072 -0.942002 -0.366591
H	-0.349619 -1.839548 1.209234
H	0.358442 -0.236706 1.626573
H	-1.247369 -0.720173 2.277588
N	2.358660 -1.699092 -0.645160
H	2.374116 -2.636408 -0.256322
H	1.412025 -1.511751 -0.976028
H	2.640649 -0.340724 0.473700
H	2.968071 -1.698614 -1.457145
O	2.579943 0.492438 1.011974
H	3.440743 0.653539 1.404141
O	1.149781 1.957326 -0.758839
H	0.509938 2.541303 -0.335190
H	1.761462 1.642451 -0.058703
H	0.289847 0.673103 -1.085041
 19
 Electronic_Energy: -873.657681267  Gyration_radius:  2.17601851717
 C	-0.587109 -0.660670 1.465170
S	-1.303194 0.090825 0.015738
O	-2.538022 -0.598304 -0.304121
O	-1.310892 1.539015 0.188030
O	-0.204834 -0.180148 -1.110651
H	0.406562 -0.240557 1.628885
H	-1.257999 -0.431049 2.293811
H	-0.526809 -1.737773 1.306041
N	1.663807 2.156287 -0.375899
H	0.685104 2.192801 -0.085009
H	1.645818 2.047170 -1.385667
H	2.084810 3.056849 -0.171714
H	3.501431 -0.059019 1.078169
O	2.654521 -0.174832 0.643639
H	2.366256 0.715116 0.284207
O	1.364372 -2.184917 -0.545100
H	0.259644 -1.059565 -1.004512
H	2.013370 -1.578387 -0.117290
H	1.827764 -2.695283 -1.212827
 19
 Electronic_Energy: -873.657681266  Gyration_radius:  2.17601944759
 C	-0.587109 -0.660668 1.465170
S	-1.303193 0.090827 0.015738
O	-1.310887 1.539017 0.188029
O	-0.204833 -0.180148 -1.110652
O	-2.538022 -0.598301 -0.304121
H	-0.526808 -1.737772 1.306041
H	0.406562 -0.240555 1.628886
H	-1.258000 -0.431049 2.293810
N	1.663810 2.156296 -0.375893
H	2.084805 3.056858 -0.171690
H	2.366257 0.715109 0.284204
H	0.685104 2.192801 -0.085013
H	1.645833 2.047194 -1.385663
O	2.654521 -0.174839 0.643631
H	3.501442 -0.059030 1.078142
O	1.364362 -2.184927 -0.545094
H	0.259638 -1.059568 -1.004518
H	1.827753 -2.695298 -1.212819
H	2.013362 -1.578394 -0.117290
 19
 Electronic_Energy: -873.656319722  Gyration_radius:  2.34574735997
 S	1.535184 -0.014861 -0.061526
O	0.145022 0.048651 -0.864322
O	2.225128 1.218132 -0.383077
H	-0.427986 -0.764647 -0.664694
O	2.156715 -1.304804 -0.298158
C	0.978751 0.043251 1.632365
H	0.422154 0.969019 1.781058
H	0.350123 -0.829675 1.813710
H	1.868441 0.017314 2.262754
N	-3.642713 -0.216898 0.144941
H	-2.349409 -1.335276 -0.042963
H	-3.171453 0.690312 0.081881
H	-4.370443 -0.239292 -0.562064
H	-4.097054 -0.268513 1.051080
O	-1.462883 -1.797949 -0.125014
H	-1.583038 -2.630921 -0.586638
O	-1.690433 2.018836 -0.087205
H	-1.599121 2.918224 -0.409609
H	-0.967057 1.507067 -0.486670
 19
 Electronic_Energy: -873.657246337  Gyration_radius:  2.17548158243
 S	-1.302774 0.100450 -0.019705
O	-0.227613 -0.146184 1.133316
O	-1.282686 1.542615 -0.235681
H	0.244173 -1.023318 1.061078
O	-2.551222 -0.562813 0.303764
C	-0.584988 -0.702046 -1.443668
H	0.407354 -0.285444 -1.628069
H	-0.531729 -1.773710 -1.252963
H	-1.260463 -0.489182 -2.273690
N	1.683467 2.138722 0.361603
H	0.727418 2.197002 0.007923
H	2.135201 3.032687 0.199032
H	1.592716 2.015266 1.366481
H	2.406349 0.691198 -0.276454
O	2.682345 -0.198693 -0.650312
H	3.618039 -0.163321 -0.858073
O	1.313242 -2.165282 0.556519
H	1.957544 -1.574937 0.099313
H	1.800916 -2.749346 1.140633
 19
 Electronic_Energy: -873.655693462  Gyration_radius:  2.31569439499
 S	1.320089 -0.051851 -0.094787
O	0.709741 1.231383 0.608022
O	0.616699 -0.311013 -1.349044
H	-0.232416 1.031156 0.927788
O	1.415119 -1.147998 0.860342
C	2.939303 0.580849 -0.453818
H	2.835419 1.460943 -1.087519
H	3.432739 0.822716 0.486887
H	3.472979 -0.212290 -0.978282
N	-1.799188 -1.694570 -0.021686
H	-1.336709 -2.495862 0.394527
H	-2.730031 -1.947101 -0.335061
H	-1.788973 -0.361765 0.895668
H	-1.248489 -1.413937 -0.833049
O	-1.701897 0.584217 1.289119
H	-1.914299 0.540237 2.224647
O	-3.579812 0.812187 -0.864136
H	-3.023834 1.016029 -0.100160
H	-3.308106 1.416181 -1.558567
 19
 Electronic_Energy: -873.657977475  Gyration_radius:  2.48976528896
 C	-1.534178 -0.119397 1.601615
S	-1.514914 -0.349983 -0.169216
O	-0.276638 -1.063567 -0.493486
O	-2.783811 -0.893091 -0.597851
O	-1.430072 1.127651 -0.729787
H	-2.311384 0.601254 1.852944
H	-1.752194 -1.092901 2.043193
H	-0.544033 0.216578 1.915719
N	4.378286 -0.805751 -0.357783
H	4.262332 -1.722142 -0.779266
H	4.511071 -0.137663 -1.110015
H	2.850328 -0.322050 0.556447
H	5.231456 -0.826184 0.190715
O	1.964732 -0.042107 0.872057
H	1.329166 -0.623642 0.420415
O	0.938017 2.120297 -0.228922
H	1.453711 1.416043 0.248617
H	-0.512331 1.526737 -0.602034
H	0.979744 2.926879 0.289433
 19
 Electronic_Energy: -873.654908518  Gyration_radius:  2.25476778154
 C	-1.776768 -1.290355 -0.816592
S	-0.400951 -0.476891 -0.058278
O	-0.603464 -0.356431 1.379025
O	0.742077 -1.528596 -0.362773
O	-0.124868 0.767093 -0.793640
H	-1.557477 -1.420573 -1.875874
H	-1.919857 -2.248286 -0.317185
H	-2.626818 -0.619665 -0.654670
N	-3.119863 1.420349 0.423348
H	-2.695623 1.188003 1.316698
H	-3.967543 1.946881 0.601736
H	-2.468216 2.026648 -0.065258
O	2.383282 1.895279 -0.390109
H	2.777106 2.226038 -1.200794
H	1.452111 1.683543 -0.593597
O	2.911521 -0.533400 0.632526
H	2.929958 -0.487752 1.592652
H	1.618009 -1.211155 0.043309
H	2.904826 0.394701 0.301322
 19
 Electronic_Energy: -873.654214138  Gyration_radius:  2.72021878578
 C	-2.914923 1.220255 0.195701
S	-1.799798 -0.143053 -0.056070
O	-1.129768 0.028955 -1.346634
O	-0.734553 0.122615 1.094564
O	-2.511196 -1.374491 0.218003
H	-3.308636 1.155121 1.209904
H	-2.369901 2.151120 0.042800
H	-3.718194 1.115193 -0.534354
N	3.442728 -1.559430 0.085303
H	2.090052 -0.520610 -0.172130
H	3.726930 -2.162601 -0.679141
H	4.155171 -0.840013 0.209259
H	3.404826 -2.122819 0.928111
O	4.086353 1.341038 0.059456
H	3.123735 1.323509 -0.066275
H	4.317651 2.223910 0.354182
O	1.484710 0.275930 -0.245596
H	0.187050 0.196339 0.684462
H	1.014152 0.211805 -1.089366
 19
 Electronic_Energy: -873.654207930  Gyration_radius:  2.25834502772
 C	-0.244881 -1.546600 -1.198904
S	0.399815 -0.732100 0.241517
O	-0.580810 -0.824021 1.310349
O	1.770067 -1.176660 0.482884
O	0.463539 0.790977 -0.232620
H	0.438161 -1.372065 -2.029940
H	-0.297549 -2.609813 -0.959562
H	-1.244974 -1.144502 -1.386313
N	2.975186 1.447445 -0.322886
H	3.385977 1.657080 -1.227000
H	3.362441 0.567446 0.013698
H	3.244603 2.181630 0.324381
H	1.454887 1.115062 -0.311068
O	-1.970262 2.277896 0.077006
H	-2.093280 2.531635 0.995113
H	-1.083519 1.888957 0.024481
O	-3.090645 -0.312592 -0.382703
H	-2.727216 -0.643376 0.446585
H	-2.928702 0.644223 -0.340343
 19
 Electronic_Energy: -873.653741633  Gyration_radius:  2.27367859937
 S	-0.302781 -0.605254 -0.066311
O	-0.192724 0.551358 1.011871
O	0.889750 -1.458081 0.009155
H	0.591492 1.155420 0.784157
O	-0.626963 -0.037381 -1.369900
C	-1.689168 -1.487072 0.590457
H	-1.437985 -1.812602 1.599485
H	-2.546698 -0.806673 0.569414
H	-1.846049 -2.343449 -0.066561
N	-3.305442 1.239857 -0.188385
H	-2.694574 1.159784 -0.996941
H	-2.869697 1.889171 0.457978
H	-4.186817 1.639861 -0.489428
O	1.862689 1.969133 0.323281
H	1.718566 2.477998 -0.479363
O	3.359151 -0.209729 -0.170507
H	3.892353 -0.441031 -0.934102
H	2.563300 1.307575 0.117646
H	2.598487 -0.820955 -0.156576
 19
 Electronic_Energy: -873.654489044  Gyration_radius:  2.12771665136
 S	1.227596 -0.096691 0.003509
O	0.109898 -0.703197 -0.935067
O	2.512399 -0.706008 -0.277212
H	-0.609268 -1.294321 -0.334647
O	0.712672 -0.140684 1.382081
C	1.263592 1.600628 -0.531443
H	1.472466 1.615007 -1.601706
H	0.304137 2.063564 -0.292188
H	2.069384 2.087360 0.019499
N	-1.620940 -1.896643 0.451358
H	-1.705107 -2.903691 0.353467
H	-2.506861 -1.462156 0.203933
H	-1.409293 -1.679424 1.422946
O	-1.659716 1.572373 1.309114
H	-2.046163 1.197943 0.505943
H	-0.925825 0.988642 1.550385
O	-2.441346 0.398610 -1.275242
H	-2.857539 0.993293 -1.904210
H	-1.533693 0.244823 -1.579802
 19
 Electronic_Energy: -873.655278738  Gyration_radius:  2.21650538313
 S	1.321491 -0.047516 -0.069322
O	0.162589 -0.508717 -1.049121
O	1.519242 1.370263 -0.368422
H	-0.371648 -1.284666 -0.695023
O	2.452311 -0.951647 -0.137824
C	0.570789 -0.186567 1.542886
H	-0.284891 0.489125 1.580961
H	0.266316 -1.221577 1.701505
H	1.331456 0.110046 2.265959
N	-3.131532 0.066255 -0.039115
H	-2.235160 -1.407301 0.031174
H	-2.460848 0.840577 -0.076681
H	-3.702520 0.131181 -0.876439
H	-3.743321 0.234806 0.753424
O	-1.525815 -2.117977 0.032650
H	-1.884920 -2.913164 -0.367249
O	-1.124380 2.330993 0.021209
H	-0.208501 2.171088 -0.270051
H	-1.225414 3.282449 0.090131
 19
 Electronic_Energy: -873.655072892  Gyration_radius:  2.26702175844
 C	-0.971896 0.426363 1.534489
S	-0.382220 -0.541544 0.155579
O	0.581317 -1.538610 0.705976
O	-1.546620 -1.126878 -0.518169
O	0.364784 0.442174 -0.723059
H	-1.706969 1.138596 1.153068
H	-1.438826 -0.260286 2.241972
H	-0.122567 0.934759 1.994249
N	2.699567 -0.720530 -0.681678
H	2.238834 -1.348609 0.005774
H	1.863435 -0.189117 -1.022842
H	3.293614 -0.028021 -0.216000
H	3.198066 -1.218587 -1.412227
O	2.498640 1.905878 0.174348
H	1.571874 1.709342 -0.064487
H	2.580292 2.854442 0.285422
O	-3.392340 1.053937 -0.597272
H	-2.908857 0.227539 -0.764958
H	-3.565232 1.438173 -1.459027
 19
 Electronic_Energy: -873.655280950  Gyration_radius:  2.4439551216
 S	-1.617049 -0.421358 -0.505177
O	-2.922533 -1.003612 0.344103
O	-0.449494 -0.627801 0.469902
H	-3.144025 -0.354813 1.029866
O	-1.893478 1.071487 -0.549549
C	2.792807 -1.930981 0.306944
H	2.702491 -1.853804 1.397351
H	3.845749 -1.834894 0.033539
H	2.436028 -2.916971 -0.010465
N	0.162725 1.973993 0.872209
H	0.127048 0.992941 1.208451
H	1.055504 2.085040 0.339416
H	-0.675639 1.965923 0.233112
H	0.079795 2.649949 1.624615
O	2.080435 -0.899366 -0.350368
H	1.126927 -0.940811 -0.104874
O	2.568208 1.708849 -0.402652
H	2.829267 2.001719 -1.278696
H	2.528616 0.718932 -0.428103
 19
 Electronic_Energy: -873.656119761  Gyration_radius:  2.39349513788
 C	1.251740 0.573597 -1.553431
S	1.555664 -0.141965 0.053312
O	2.030206 -1.503350 -0.097101
O	2.301991 0.821869 0.842028
O	0.070607 -0.266310 0.638701
H	0.747995 1.529899 -1.405066
H	2.222011 0.714864 -2.030794
H	0.633116 -0.114188 -2.129473
N	-2.380472 -1.977568 0.170891
H	-2.714148 -2.480971 0.986749
H	-2.356391 -2.637773 -0.600717
H	-3.133684 -0.417175 -0.198412
H	-1.416838 -1.698238 0.359770
O	-3.352453 0.534437 -0.379964
H	-4.289513 0.605323 -0.567493
O	-1.243499 1.957953 0.371295
H	-1.384232 2.579621 1.089173
H	-0.378262 0.632422 0.668457
H	-2.122621 1.602250 0.099485
 19
 Electronic_Energy: -873.653161791  Gyration_radius:  2.69078428526
 S	-1.769632 -0.120770 -0.063062
O	-0.602677 0.072991 0.996720
O	-2.356084 -1.437212 0.086591
H	0.262512 0.243343 0.493459
O	-1.257682 0.291063 -1.371769
C	-2.950623 1.086311 0.502704
H	-3.360444 0.733091 1.449246
H	-2.449692 2.044333 0.638258
H	-3.733780 1.149189 -0.253376
N	3.277195 -1.592582 0.143920
H	2.035733 -0.483181 -0.391998
H	3.016348 -2.035966 1.018967
H	3.635290 -2.308136 -0.478880
H	4.021458 -0.922197 0.334328
O	1.500698 0.357411 -0.483070
H	1.025448 0.339258 -1.324836
O	4.105967 1.262855 0.163117
H	3.178699 1.287560 -0.120872
H	4.324145 2.138365 0.488311
 19
 Electronic_Energy: -873.656260672  Gyration_radius:  2.17914899998
 C	-0.551602 -0.597374 1.488793
S	-1.318105 0.063520 0.019642
O	-1.400378 1.512418 0.148416
O	-0.223974 -0.182153 -1.113055
O	-2.515167 -0.706988 -0.256470
H	-0.472561 -1.679611 1.383696
H	0.433955 -0.148553 1.619142
H	-1.214245 -0.346513 2.318091
N	1.606318 2.119927 -0.411419
H	0.642938 2.215707 -0.087524
H	1.536715 1.899349 -1.400878
H	2.055878 3.025807 -0.326448
O	2.667943 -0.124159 0.738119
H	2.347058 0.736350 0.336214
H	3.592831 -0.004416 0.963802
O	1.516928 -2.059142 -0.719876
H	1.523787 -2.950626 -0.366713
H	0.259558 -1.052437 -1.028997
H	2.086341 -1.486433 -0.154556
 19
 Electronic_Energy: -873.653310213  Gyration_radius:  2.25861806045
 S	-0.432428 -0.778910 -0.112023
O	-0.450176 0.752332 0.353625
O	0.345847 -0.896027 -1.334254
H	-1.410905 1.147485 0.224561
O	-1.815989 -1.248892 -0.111005
C	0.469928 -1.527658 1.219560
H	1.480849 -1.109061 1.206830
H	-0.058805 -1.331052 2.151578
H	0.499725 -2.597682 1.008426
N	-2.892837 1.552772 -0.024603
H	-3.314651 0.633749 -0.149477
H	-3.034346 2.084578 -0.877892
H	-3.374525 2.029777 0.730612
O	3.095754 -0.281424 -0.150764
H	2.597002 -0.596571 -0.913121
O	1.934334 2.315573 0.043060
H	2.086910 2.804922 0.854805
H	2.929466 0.675238 -0.135562
H	1.070260 1.885224 0.141173
 19
 Electronic_Energy: -873.653736149  Gyration_radius:  2.73280563998
 C	-2.839876 1.261514 0.282799
S	-1.822057 -0.155654 -0.066164
O	-1.138463 0.057713 -1.343114
O	-0.743608 -0.043161 1.097967
O	-2.619060 -1.349560 0.124526
H	-3.238537 1.154173 1.291473
H	-2.231840 2.160964 0.192250
H	-3.647825 1.262626 -0.449658
N	3.681053 1.528528 0.043859
H	4.068954 2.050908 -0.734401
H	3.752900 2.108377 0.873138
H	2.167670 0.688684 -0.193258
H	4.253754 0.695442 0.185446
O	1.478407 -0.032870 -0.246744
H	0.181243 -0.019986 0.693717
H	1.016774 0.037135 -1.094414
O	3.911137 -1.419675 0.107465
H	2.958489 -1.291283 -0.029095
H	4.035918 -2.324933 0.398808
 19
 Electronic_Energy: -873.653511208  Gyration_radius:  2.40844618967
 S	-1.260192 -0.608876 -0.062224
O	-0.228678 -0.435780 1.148839
O	-2.108688 -1.737250 0.254115
H	0.589057 0.012274 0.798872
O	-0.492416 -0.602622 -1.308564
C	-2.209237 0.891236 0.021325
H	-2.730452 0.901974 0.978493
H	-1.531190 1.743625 -0.072031
H	-2.921848 0.859307 -0.804281
N	3.891135 -1.157158 0.098783
H	4.582139 -1.193495 -0.643649
H	3.424556 -2.059029 0.129363
H	4.388848 -1.041646 0.975878
O	0.344608 2.979992 0.077507
H	0.725066 3.815655 0.353315
O	1.809644 0.632631 -0.220808
H	1.368786 0.351033 -1.037394
H	2.616979 0.064554 -0.128747
H	1.072846 2.344688 0.017621
 19
 Electronic_Energy: -873.655032467  Gyration_radius:  2.32144916792
 S	1.454698 -0.117882 0.089943
O	0.895484 0.093081 -1.380949
O	2.762616 -0.730018 -0.009108
H	-0.096881 -0.081900 -1.408839
O	0.408066 -0.753778 0.883823
C	1.652564 1.558719 0.658737
H	2.338304 2.072989 -0.014719
H	0.671574 2.035732 0.667981
H	2.068608 1.514646 1.666400
N	-2.451509 -1.441295 0.819763
H	-3.167821 -0.831975 1.203445
H	-2.029637 -0.841484 -0.663855
H	-1.581014 -1.248364 1.308379
H	-2.706216 -2.410227 0.976022
O	-1.701117 -0.257296 -1.428480
H	-2.083965 -0.605905 -2.234051
O	-2.826905 1.579160 0.392061
H	-2.442499 1.202720 -0.413965
H	-3.305595 2.367435 0.124580
 19
 Electronic_Energy: -873.654376325  Gyration_radius:  2.28372956112
 C	1.670462 -1.476074 0.639181
S	0.314383 -0.593531 -0.077885
O	0.688047 -0.054188 -1.378896
O	-0.889289 -1.432941 -0.023924
O	0.180667 0.582703 0.977091
H	1.384662 -1.783717 1.644536
H	1.842213 -2.343606 0.000741
H	2.533779 -0.802641 0.634942
N	3.340013 1.218013 -0.148866
H	2.745580 1.123660 -0.968209
H	4.235193 1.591754 -0.442960
H	2.902901 1.896620 0.465687
O	-3.370237 -0.216777 -0.286376
H	-2.600567 -0.816994 -0.276920
H	-4.035679 -0.607502 0.284665
O	-1.911142 1.951088 0.305995
H	-1.816902 2.490183 -0.484226
H	-2.595429 1.269762 0.104943
H	-0.613105 1.170247 0.738828
 19
 Electronic_Energy: -873.650214531  Gyration_radius:  2.30165787046
 C	-0.862449 -0.008197 1.479994
S	0.112425 0.012155 -0.000110
O	0.969980 -1.180473 -0.045433
O	-0.776702 0.228370 -1.139191
O	1.028702 1.274434 0.204346
H	-1.470358 0.899025 1.493032
H	-1.489238 -0.900423 1.411985
H	-0.188261 -0.064617 2.334160
N	3.479234 0.475582 -0.153660
H	3.298147 -0.525470 -0.202793
H	3.903586 0.765779 -1.028974
H	2.033373 1.024009 0.068942
H	4.143953 0.647737 0.593653
O	-2.782795 2.032498 -0.157128
H	-2.804362 2.910932 -0.542568
H	-2.221652 1.498165 -0.738885
O	-1.425460 -2.916590 -0.124293
H	-1.811581 -2.517078 -0.909015
H	-0.482142 -2.718337 -0.188517
 19
 Electronic_Energy: -873.655450540  Gyration_radius:  2.19219036784
 C	-1.233552 1.652585 -0.205605
S	-1.329631 -0.114917 -0.086913
O	-2.712783 -0.533339 -0.041715
O	-0.456673 -0.691215 -1.118878
O	-0.698756 -0.412265 1.339473
H	-0.176595 1.937853 -0.131829
H	-1.658277 1.927181 -1.172354
H	-1.827035 2.071662 0.607256
N	2.056505 1.891704 0.116453
H	2.445770 1.312292 -0.623216
H	2.289039 1.438693 0.995601
H	2.525948 2.790356 0.093494
O	2.244521 -0.854630 -1.308695
H	2.563742 -1.491107 -1.952169
H	1.273351 -0.793353 -1.418717
O	1.901485 -0.908898 1.356992
H	0.289965 -0.567521 1.306796
H	2.120221 -1.701691 1.853126
H	2.211388 -1.040358 0.433651
 19
 Electronic_Energy: -873.654824748  Gyration_radius:  2.18225173625
 S	-1.185712 -0.288205 -0.033840
O	-0.470655 -0.286987 1.384677
O	-2.273957 -1.239714 0.029577
H	0.513717 -0.112154 1.323222
O	-0.159971 -0.448124 -1.074520
C	-1.827177 1.360880 -0.152632
H	-2.500147 1.516515 0.690640
H	-0.972161 2.045821 -0.140073
H	-2.371613 1.421885 -1.096037
N	1.254229 2.425022 -0.494211
H	1.797600 1.906237 0.191580
H	1.715281 3.313794 -0.654988
H	1.290100 1.893708 -1.358928
O	2.151192 0.013035 1.257486
H	2.638501 -0.210837 2.054048
O	2.348150 -1.526682 -0.911388
H	1.425571 -1.304239 -1.141228
H	2.427214 -0.612044 0.546131
H	2.432718 -2.480063 -0.984309
 19
 Electronic_Energy: -873.653487601  Gyration_radius:  2.20211640797
 C	-2.101767 -1.116690 -0.137237
S	-0.374353 -0.757626 -0.005143
O	0.418004 -1.975953 -0.054671
O	-0.184507 0.089624 -1.330668
O	-0.149466 0.120653 1.156441
H	-2.641231 -0.164245 -0.119253
H	-2.258797 -1.670155 -1.062822
H	-2.352850 -1.731730 0.727844
N	-2.493639 2.095678 0.325484
H	-3.083354 2.786165 0.776105
H	-2.111691 2.511704 -0.517051
H	-1.714139 1.884824 0.943255
O	2.639796 0.432311 1.299041
H	1.691816 0.334895 1.505187
H	3.030477 -0.429997 1.467280
O	2.246636 1.007873 -1.298908
H	2.416425 1.930356 -1.504321
H	2.555463 0.850022 -0.375009
H	0.759902 0.454503 -1.383765
 19
 Electronic_Energy: -873.654963691  Gyration_radius:  2.41725875645
 C	1.499043 -0.897140 -1.489961
S	1.571999 0.012823 0.043191
O	2.594099 -0.586574 0.875340
O	1.612603 1.436770 -0.270284
O	0.149135 -0.311508 0.672516
H	0.678034 -0.504831 -2.089844
H	2.452094 -0.747642 -1.998223
H	1.353158 -1.952377 -1.260272
N	-2.523831 -1.821166 0.434227
H	-2.671736 -2.711903 -0.028874
H	-2.835254 -1.922365 1.395502
H	-1.520760 -1.641355 0.459501
H	-3.231320 -0.344317 -0.302749
O	-3.446896 0.575557 -0.605401
H	-3.842993 0.513936 -1.477159
O	-1.337065 1.727980 0.544231
H	-2.142235 1.525294 0.014993
H	-0.444983 0.531331 0.641753
H	-0.848444 2.442254 0.123275
 19
 Electronic_Energy: -873.654500950  Gyration_radius:  2.4101148624
 C	-3.109050 -0.250978 0.500066
S	-1.447522 0.064139 -0.049007
O	-1.077281 1.422855 0.323590
O	-0.677070 -0.976391 0.886013
O	-1.296166 -0.345641 -1.439100
H	-3.364575 -1.281656 0.253607
H	-3.154595 -0.074960 1.575005
H	-3.754349 0.449524 -0.032223
N	4.025324 -0.434626 0.416044
H	2.509591 -1.107919 -0.186980
H	3.689737 0.532335 0.478859
H	4.269612 -0.751911 1.350145
H	4.882702 -0.429346 -0.135108
O	2.003868 1.724486 -0.215795
H	1.676724 0.851198 -0.476138
H	1.220246 2.183686 0.114602
O	1.548022 -1.109173 -0.452131
H	0.211867 -1.150275 0.461251
H	1.439443 -1.427740 -1.352231
 19
 Electronic_Energy: -873.654015818  Gyration_radius:  2.25160055436
 C	-1.781830 -1.329999 -0.744233
S	-0.390932 -0.478869 -0.058285
O	0.749675 -1.532345 -0.359782
O	-0.149937 0.741637 -0.842942
O	-0.549214 -0.307402 1.380663
H	-2.633825 -0.662063 -0.581951
H	-1.591911 -1.496170 -1.804195
H	-1.900552 -2.270692 -0.207150
N	-3.122736 1.414075 0.417665
H	-2.656552 1.228839 1.300959
H	-3.966817 1.942425 0.606789
H	-2.500000 1.996193 -0.133685
O	2.379166 1.856962 -0.518625
H	1.448642 1.641117 -0.718990
H	2.391807 2.747064 -0.160464
O	2.917178 -0.522665 0.625077
H	1.630789 -1.206825 0.028658
H	2.915569 0.400829 0.284637
H	2.892947 -0.466852 1.584565
 19
 Electronic_Energy: -873.654096126  Gyration_radius:  2.18845045306
 C	2.194915 -0.966144 -0.117253
S	0.443082 -0.734730 -0.203344
O	0.177490 -0.174869 1.256788
O	0.157236 0.327289 -1.181785
O	-0.250511 -2.000781 -0.386488
H	2.503040 -1.342000 -1.093679
H	2.642794 0.009974 0.096814
H	2.399696 -1.698886 0.662877
N	2.202865 2.253958 0.365496
H	1.527075 2.232221 -0.393077
H	2.699914 3.136532 0.325072
H	1.677035 2.228290 1.233143
O	-2.470549 1.223024 -1.046630
H	-1.560088 0.969731 -1.291166
H	-3.030927 1.007044 -1.795406
O	-2.395582 0.072691 1.398042
H	-2.622388 0.517466 0.549500
H	-2.835137 -0.782560 1.387113
H	-0.824554 -0.081804 1.397956
 19
 Electronic_Energy: -873.654096126  Gyration_radius:  2.18845107113
 C	-2.194913 -0.966147 -0.117251
S	-0.443081 -0.734731 -0.203340
O	-0.157235 0.327283 -1.181787
O	-0.177493 -0.174862 1.256789
O	0.250515 -2.000782 -0.386476
H	-2.399695 -1.698886 0.662882
H	-2.642794 0.009971 0.096809
H	-2.503036 -1.342009 -1.093675
N	-2.202872 2.253957 0.365481
H	-2.699922 3.136530 0.325056
H	-1.527083 2.232218 -0.393092
H	-1.677040 2.228291 1.233128
O	2.470555 1.223005 -1.046644
H	1.560092 0.969716 -1.291175
H	3.030933 1.006996 -1.795413
O	2.395577 0.072718 1.398050
H	2.835142 -0.782529 1.387143
H	2.622385 0.517477 0.549500
H	0.824550 -0.081788 1.397958
 19
 Electronic_Energy: -873.653982598  Gyration_radius:  2.2545026664
 S	-0.374788 -0.508191 0.036675
O	0.780297 -1.586806 -0.020241
O	-0.102044 0.546658 -0.953072
H	1.694550 -1.161624 0.101254
O	-0.600774 -0.066275 1.405486
C	-1.732577 -1.492789 -0.526460
H	-1.508768 -1.842974 -1.533520
H	-1.855415 -2.324107 0.167551
H	-2.598463 -0.823147 -0.509501
N	-3.168404 1.379740 0.079025
H	-2.556062 1.888485 -0.550785
H	-2.713068 1.353290 0.986754
H	-4.032720 1.901334 0.170097
O	3.078017 -0.415483 0.237147
H	3.771246 -0.664404 -0.379374
O	2.128516 2.050533 -0.231497
H	1.272393 1.721040 -0.565233
H	1.925214 2.607127 0.524853
H	2.899903 0.545573 0.104116
 19
 Electronic_Energy: -873.653145950  Gyration_radius:  2.31235644334
 C	0.895383 -0.160249 1.580197
S	0.390672 -0.641539 -0.053796
O	1.477076 -1.326222 -0.724590
O	-0.907621 -1.315055 0.045956
O	0.201320 0.747428 -0.798533
H	0.102022 0.448616 2.016194
H	1.036216 -1.077884 2.152915
H	1.832599 0.395346 1.473581
N	3.461530 1.038704 -0.072976
H	2.992633 1.714801 -0.666878
H	3.367020 0.133538 -0.526170
H	4.445814 1.279313 -0.041613
O	-3.477055 -0.313554 -0.024330
H	-2.666536 -0.855618 -0.001385
H	-3.996778 -0.627372 -0.767964
O	-1.963005 1.878965 0.112799
H	-2.694014 1.221753 0.042730
H	-0.630549 1.221648 -0.488678
H	-2.287900 2.728552 -0.192758
 19
 Electronic_Energy: -873.653145947  Gyration_radius:  2.31240211085
 C	-0.895309 -0.159771 1.580137
S	-0.390641 -0.641499 -0.053757
O	-1.477095 -1.326299 -0.724371
O	-0.201257 0.747270 -0.798867
O	0.907637 -1.315016 0.046130
H	-0.101915 0.449185 2.015944
H	-1.832508 0.395816 1.473369
H	-1.036176 -1.077236 2.153118
N	-3.461813 1.038498 -0.072969
H	-2.994007 1.715170 -0.667086
H	-4.446373 1.277969 -0.041230
H	-3.366426 0.133435 -0.526245
O	3.477231 -0.313519 -0.024257
H	3.996868 -0.627229 -0.767998
H	2.666752 -0.855629 -0.001320
O	1.962995 1.878815 0.112681
H	2.287901 2.728467 -0.192682
H	0.630567 1.221548 -0.488979
H	2.694033 1.221611 0.042668
 19
 Electronic_Energy: -873.653380992  Gyration_radius:  2.34880970359
 C	0.531738 -0.244536 -1.518433
S	-0.407292 0.153427 -0.068817
O	-1.323689 -1.115492 0.115520
O	0.512521 0.220829 1.067708
O	-1.248646 1.320573 -0.331317
H	1.212432 0.589766 -1.697960
H	1.102099 -1.152498 -1.322006
H	-0.172818 -0.366240 -2.341669
N	-3.749145 -0.169914 0.330428
H	-3.532792 0.794046 0.089262
H	-2.317023 -0.829118 0.203456
H	-4.107214 -0.193463 1.279450
H	-4.465460 -0.515055 -0.299282
O	2.955106 -1.580118 0.200674
H	2.285142 -1.455506 0.881348
O	2.941469 1.263043 0.170358
H	2.120588 1.177598 0.679130
H	3.455747 1.964239 0.577263
H	3.295464 -0.682663 0.066141
 19
 Electronic_Energy: -873.653967042  Gyration_radius:  2.25072979207
 S	-0.369050 -0.513083 -0.046758
O	0.788809 -1.587187 0.041331
O	-0.566243 -0.078375 -1.421757
H	1.703697 -1.159745 -0.070001
O	-0.122219 0.549056 0.943305
C	-1.734635 -1.498708 0.494101
H	-1.848968 -2.326446 -0.205603
H	-1.524233 -1.854343 1.502169
H	-2.598766 -0.826901 0.471010
N	-3.165199 1.376364 -0.050491
H	-4.017077 1.924619 -0.083980
H	-2.742434 1.386853 -0.973812
H	-2.516448 1.834277 0.582024
O	2.095893 2.063283 0.203135
H	1.885112 2.581357 -0.578267
H	1.244200 1.730246 0.544445
O	3.082098 -0.403188 -0.192151
H	2.891083 0.558548 -0.084769
H	3.766127 -0.630145 0.442842
 19
 Electronic_Energy: -873.653978925  Gyration_radius:  2.25129472959
 C	1.736431 -1.497296 -0.513271
S	0.375654 -0.513636 0.044353
O	0.587693 -0.085220 1.419408
O	0.117432 0.551801 -0.938420
O	-0.782290 -1.587515 -0.036662
H	1.520459 -1.841066 -1.524256
H	2.603018 -0.828968 -0.486284
H	1.852069 -2.332946 0.176738
N	3.148860 1.392485 0.060251
H	3.997881 1.944796 0.098677
H	2.729932 1.385371 0.985499
H	2.495318 1.856597 -0.562881
O	-2.112562 2.056972 -0.214844
H	-1.255562 1.727704 -0.546440
H	-1.912409 2.599517 0.552499
O	-3.078472 -0.410887 0.208532
H	-3.764987 -0.648249 -0.419954
H	-1.696449 -1.160538 0.079400
H	-2.894741 0.551143 0.091114
 19
 Electronic_Energy: -873.653409432  Gyration_radius:  2.33193647841
 C	-1.095106 -0.396188 1.572393
S	-0.401338 -0.606549 -0.049098
O	-1.389979 -1.203563 -0.924298
O	-0.183279 0.882950 -0.544298
O	0.905291 -1.257278 0.093408
H	-0.372258 0.141948 2.186682
H	-2.028878 0.161776 1.448371
H	-1.276671 -1.393936 1.974120
N	-3.492992 1.025529 -0.149190
H	-3.336933 0.204968 -0.728710
H	-2.966344 1.785417 -0.567516
H	-4.476990 1.265286 -0.193365
O	3.484892 -0.358466 -0.297833
H	2.661178 -0.879592 -0.275686
H	4.105723 -0.801385 0.285416
O	2.093088 1.855618 0.249319
H	2.393903 2.643469 -0.210632
H	0.694769 1.270450 -0.227869
H	2.765388 1.150724 0.094343
 19
 Electronic_Energy: -873.653933447  Gyration_radius:  2.1901061741
 C	2.229339 -0.898856 -0.112941
S	0.469464 -0.735011 -0.201863
O	-0.171835 -2.029256 -0.367752
O	0.182004 -0.166571 1.252307
O	0.142649 0.304938 -1.191227
H	2.643976 0.093254 0.092354
H	2.460156 -1.616328 0.674109
H	2.551121 -1.273573 -1.085405
N	2.112833 2.319286 0.371333
H	1.554435 2.220942 1.212999
H	1.476056 2.276917 -0.418901
H	2.551312 3.232946 0.384609
O	-2.545347 1.055642 -1.100669
H	-2.698495 1.971043 -1.344909
H	-1.627019 0.840571 -1.350901
O	-2.394472 0.037697 1.385975
H	-2.845180 -0.811802 1.396778
H	-0.823097 -0.101781 1.388776
H	-2.624537 0.466525 0.529537
 19
 Electronic_Energy: -873.653742708  Gyration_radius:  2.27182560869
 C	-1.692133 -1.488034 0.588284
S	-0.303950 -0.607791 -0.066931
O	0.889284 -1.458860 0.017163
O	-0.623661 -0.045949 -1.374120
O	-0.199322 0.553811 1.006716
H	-2.549404 -0.807478 0.562963
H	-1.847082 -2.346238 -0.066798
H	-1.443908 -1.810653 1.598961
N	-3.293109 1.247465 -0.186956
H	-2.691774 1.163960 -1.002226
H	-2.838826 1.882498 0.460893
H	-4.169989 1.666192 -0.475350
O	3.357523 -0.207869 -0.167313
H	3.890435 -0.439945 -0.930885
H	2.597937 -0.820417 -0.151408
O	1.858524 1.969997 0.322094
H	1.715509 2.478864 -0.480754
H	0.586588 1.156290 0.780703
H	2.559499 1.308498 0.117466
 19
 Electronic_Energy: -873.654524387  Gyration_radius:  2.17992019148
 C	1.859539 1.336732 -0.172537
S	1.181390 -0.296825 -0.035339
O	2.250151 -1.269175 0.029712
O	0.472117 -0.261343 1.384645
O	0.144065 -0.443628 -1.067800
H	1.023397 2.043459 -0.149736
H	2.547224 1.479634 0.661090
H	2.393452 1.380694 -1.122870
N	-1.221705 2.422001 -0.486638
H	-1.691031 3.288885 -0.723478
H	-1.769571 1.945479 0.225370
H	-1.220401 1.825702 -1.308513
O	-2.332818 -1.602782 -0.831700
H	-2.870318 -1.548630 -1.624921
H	-1.416669 -1.385904 -1.089244
O	-2.154516 0.035520 1.263308
H	-2.427244 -0.568374 0.532361
H	-2.595294 -0.265059 2.062361
H	-0.513067 -0.089828 1.319364
 19
 Electronic_Energy: -873.650705059  Gyration_radius:  10.6222156024
 C	4.176306 -2.549952 -0.035940
S	4.059950 -0.773557 -0.025895
O	2.784306 -0.425903 -0.717837
O	4.061750 -0.352331 1.410904
O	5.263679 -0.247811 -0.732812
H	5.099991 -2.833596 0.468170
H	3.308327 -2.947220 0.490261
H	4.183691 -2.879862 -1.074854
N	5.011441 2.060214 0.723715
H	5.540009 1.506203 0.025606
H	5.570831 2.764408 1.192909
H	4.176024 2.450149 0.227791
H	4.650646 1.307520 1.360868
O	2.663606 2.307101 -0.644728
H	2.434785 2.675176 -1.499627
H	2.548526 1.329956 -0.721102
O	-28.189346 -0.002508 0.073162
H	-27.813504 -0.877939 0.245893
H	-27.468418 0.531946 -0.261461
 19
 Electronic_Energy: -873.651492273  Gyration_radius:  3.05575628896
 C	2.544470 -1.500530 0.853420
S	2.013087 -0.066381 -0.071266
O	0.967752 -0.581281 -1.023235
O	1.371386 0.844960 0.934494
O	3.197452 0.489837 -0.722913
H	3.220615 -1.165669 1.640447
H	1.665900 -1.990717 1.272806
H	3.059762 -2.167879 0.161741
N	-0.896008 1.181515 -0.402406
H	-0.946294 1.989321 -1.014856
H	-0.422069 0.377500 -0.896176
H	-0.174246 1.337246 0.346221
H	-1.827453 0.954630 -0.019335
O	-3.464718 0.754088 0.683968
H	-3.640005 0.892821 1.617557
O	-5.413675 -1.000372 -0.275142
H	-6.059768 -0.722395 -0.929748
H	-4.155236 0.145678 0.354655
H	-5.190945 -1.913732 -0.474108
 19
 Electronic_Energy: -873.653144313  Gyration_radius:  2.28535314258
 C	0.924889 -0.833381 1.403370
S	0.489139 -0.493617 -0.284491
O	1.563333 -0.902974 -1.164784
O	-0.731915 -1.463981 -0.564426
O	0.022823 0.897728 -0.352740
H	0.066289 -0.597286 2.033504
H	1.192374 -1.887623 1.475139
H	1.779526 -0.184837 1.621390
N	3.182532 1.346838 0.482534
H	4.034359 1.846627 0.711010
H	2.487908 2.025597 0.186505
H	3.369785 0.746972 -0.315763
H	-1.575032 1.751563 -0.317338
O	-2.524752 1.937321 -0.192127
H	-2.846835 2.292970 -1.023673
O	-2.825551 -0.561052 0.698893
H	-2.947409 0.372780 0.409034
H	-3.678285 -1.000493 0.672836
H	-1.567469 -1.152300 -0.097284
 19
 Electronic_Energy: -873.652625028  Gyration_radius:  2.30120284139
 S	0.405431 -0.659786 -0.080190
O	0.255843 0.771659 -0.747184
O	1.516853 -1.325604 -0.758964
H	-0.588547 1.242445 -0.461960
O	-0.906488 -1.319607 -0.054880
C	0.876307 -0.288310 1.593214
H	1.806321 0.288399 1.543565
H	0.066865 0.270106 2.065027
H	1.027222 -1.242872 2.099441
N	3.347486 1.133956 -0.005621
H	3.395049 0.200603 -0.408183
H	4.268981 1.551862 -0.065405
H	2.719495 1.669605 -0.596845
O	-1.967234 1.915868 -0.045030
H	-2.087494 2.520750 0.689847
O	-3.458170 -0.289727 0.051585
H	-3.989998 -0.554922 -0.702874
H	-2.653315 -0.840728 0.031358
H	-2.668160 1.222771 0.004911
 19
 Electronic_Energy: -873.652997710  Gyration_radius:  2.23054416401
 C	1.951134 -0.979695 0.383356
S	1.067117 0.522368 0.032596
O	1.984399 1.529653 -0.454976
O	0.139223 0.099077 -1.193521
O	0.197120 0.824032 1.171516
H	1.225662 -1.780830 0.544163
H	2.583534 -1.199608 -0.476732
H	2.556285 -0.797870 1.272315
N	-2.541133 1.918812 0.017646
H	-1.709291 2.081004 0.584106
H	-3.320296 2.408753 0.443865
H	-2.371192 2.337935 -0.891450
O	-0.596496 -3.104442 -0.011738
H	-0.724811 -4.013777 -0.289667
H	-1.365990 -2.606282 -0.319250
O	-2.088890 -0.766728 0.007054
H	-1.772027 -0.823504 0.917456
H	-2.482384 0.148468 -0.043113
H	-0.695094 -0.318432 -0.833575
 19
 Electronic_Energy: -873.653314815  Gyration_radius:  2.30315721518
 C	1.023253 -0.855215 1.405096
S	0.491432 -0.491749 -0.250196
O	-0.721499 -1.479987 -0.484276
O	-0.006878 0.890248 -0.263347
O	1.531739 -0.862194 -1.187071
H	1.878743 -0.197830 1.590470
H	0.197187 -0.647248 2.086240
H	1.310569 -1.906080 1.441417
N	3.226997 1.344401 0.387274
H	3.370642 0.726465 -0.406438
H	4.094628 1.836895 0.567255
H	2.529996 2.026953 0.105993
O	-2.566503 1.920191 -0.272268
H	-1.617148 1.736321 -0.400029
H	-2.623588 2.714270 0.264297
O	-2.917577 -0.582980 0.587005
H	-1.577027 -1.143198 -0.066668
H	-2.980846 0.369378 0.339138
H	-3.728822 -1.009688 0.299629
 19
 Electronic_Energy: -873.649026250  Gyration_radius:  2.61738766894
 C	0.605688 -1.631615 0.742141
S	1.598166 -0.371673 -0.037800
O	0.548498 0.325546 -0.992512
O	1.997311 0.591237 0.987807
O	2.613131 -1.026104 -0.840916
H	1.251744 -2.163334 1.441708
H	-0.223139 -1.149567 1.262444
H	0.243768 -2.310288 -0.030797
N	-0.168335 2.534423 0.053118
H	0.445269 2.643886 0.856131
H	-1.104985 2.285812 0.371955
H	-0.199826 3.404715 -0.465593
H	0.302810 1.303583 -0.622432
O	-2.174188 0.425792 0.157123
H	-3.032992 -0.009162 0.038928
H	-1.578064 0.055834 -0.505281
O	-4.691132 -0.863694 -0.139544
H	-5.068100 -1.279485 0.640375
H	-5.411886 -0.408717 -0.582963
 19
 Electronic_Energy: -873.652000752  Gyration_radius:  2.53052029868
 C	-1.393440 -0.802077 1.599899
S	-0.790274 -0.557379 -0.059711
O	0.306954 -1.554358 -0.266569
O	-1.933662 -0.704988 -0.962360
O	-0.209938 0.839341 -0.066785
H	-2.158259 -0.044567 1.780145
H	-1.818323 -1.804606 1.656588
H	-0.562469 -0.692933 2.296811
N	2.148573 0.186614 -1.055719
H	1.711135 -0.751614 -0.874854
H	2.996427 0.332607 -0.489678
H	2.334380 0.322171 -2.044801
H	1.348049 0.791204 -0.728724
O	-2.891397 2.027468 0.102546
H	-1.925175 2.007666 0.065640
H	-3.136592 1.283906 -0.460486
O	4.454510 0.609220 0.603375
H	4.483552 1.364727 1.197447
H	4.880557 -0.117795 1.066271
 19
 Electronic_Energy: -873.652000752  Gyration_radius:  2.53052771355
 S	0.790278 -0.557354 -0.059706
O	0.209928 0.839360 -0.066781
O	1.933666 -0.704941 -0.962364
H	-1.348090 0.791171 -0.728695
O	-0.306926 -1.554352 -0.266554
C	1.393468 -0.802037 1.599898
H	2.158288 -0.044522 1.780118
H	0.562509 -0.692889 2.296823
H	1.818354 -1.804564 1.656589
N	-2.148597 0.186557 -1.055676
H	-2.334413 0.322104 -2.044757
H	-2.996453 0.332539 -0.489632
H	-1.711135 -0.751655 -0.874812
O	-4.454560 0.609207 0.603345
H	-4.483663 1.364808 1.197295
H	-4.880714 -0.117714 1.066290
O	2.891440 2.027385 0.102524
H	3.136635 1.283825 -0.460513
H	1.925218 2.007609 0.065585
 19
 Electronic_Energy: -873.653620799  Gyration_radius:  2.49284684555
 S	-1.444974 0.496190 0.058092
O	-0.482467 0.455646 -1.218508
O	-2.503618 1.439137 -0.230029
H	0.441476 0.240805 -0.914233
O	-0.606294 0.677725 1.245457
C	-2.111181 -1.148675 0.089666
H	-2.679462 -1.294360 -0.828756
H	-1.283827 -1.859965 0.167528
H	-2.766229 -1.204934 0.959831
N	4.315614 0.980854 -0.033502
H	2.673511 0.286634 0.007788
H	4.648902 1.208659 0.898407
H	4.970660 0.315446 -0.430440
H	4.366301 1.829168 -0.589584
O	1.779093 -0.132276 0.075419
H	1.342537 0.211699 0.870154
O	0.757336 -2.748809 0.042678
H	1.277091 -1.927516 0.034186
H	1.034008 -3.249976 -0.727978
 19
 Electronic_Energy: -873.649701454  Gyration_radius:  2.72615878288
 C	0.246095 -1.572626 1.166406
S	0.861186 -0.588524 -0.178945
O	0.852274 0.858112 0.460532
O	2.242363 -0.965798 -0.481703
O	-0.126780 -0.630569 -1.258566
H	0.187136 -2.600610 0.807360
H	0.939520 -1.492592 2.002777
H	-0.744971 -1.196476 1.426039
N	3.243781 1.824150 0.105869
H	3.309072 2.558416 -0.592169
H	3.760544 2.121669 0.927162
H	1.788562 1.307691 0.354568
H	3.687450 0.987676 -0.269382
O	-5.214383 0.724238 -0.025656
H	-5.613514 0.019888 -0.540174
O	-2.396070 0.343467 0.190292
H	-1.833312 0.031963 -0.535793
H	-2.033124 1.200166 0.433662
H	-4.268616 0.509706 0.030354
 19
 Electronic_Energy: -873.650425485  Gyration_radius:  2.49521335609
 C	-1.641051 -1.539675 -0.886980
S	-1.544970 -0.006017 0.010175
O	-1.852506 1.105469 -0.883797
O	-2.258173 -0.148260 1.264956
O	0.025731 0.025596 0.270897
H	-1.160119 -2.323070 -0.299351
H	-2.689230 -1.825556 -0.989474
H	-1.164872 -1.403507 -1.856477
N	1.102004 2.354905 0.185324
H	0.458354 2.951121 -0.329142
H	1.239621 2.755748 1.107450
H	0.459296 1.009382 0.235215
H	2.001335 2.337273 -0.289592
O	4.058487 0.014759 -0.329695
H	4.468638 -0.242069 -1.157500
O	2.060555 -1.800603 0.403318
H	2.233463 -2.083946 1.302135
H	1.303230 -1.191754 0.449968
H	3.429336 -0.709316 -0.116851
 19
 Electronic_Energy: -873.650872375  Gyration_radius:  2.40100299099
 C	-2.988039 -0.316419 -0.616785
S	-1.386728 0.143268 0.004856
O	-1.542161 1.259188 0.923459
O	-0.999877 -1.175148 0.785893
O	-0.462894 0.323321 -1.112329
H	-2.870580 -1.160339 -1.296142
H	-3.620239 -0.579655 0.231639
H	-3.383595 0.557204 -1.135414
N	2.119256 1.807007 0.111373
H	3.237963 0.557781 -0.060923
H	1.199388 1.479718 -0.186802
H	2.017913 2.133297 1.070915
H	2.320048 2.633130 -0.446413
O	3.734485 -0.354731 -0.200819
H	4.534780 -0.217674 -0.714100
O	1.497976 -1.776584 0.205091
H	-0.029235 -1.407879 0.624623
H	1.696812 -1.485586 -0.691021
H	2.357604 -1.761167 0.636668
 19
 Electronic_Energy: -873.650194435  Gyration_radius:  2.38531337303
 C	0.104659 1.622988 0.601723
S	-0.569988 -0.014982 0.576396
O	0.375989 -0.933683 1.184973
O	-1.945789 0.017817 1.077860
O	-0.622805 -0.349706 -0.985266
H	-0.600766 2.285167 0.098971
H	0.211737 1.900338 1.651466
H	1.078117 1.607704 0.096407
N	3.029773 -1.429892 -0.276641
H	3.799279 -1.766142 0.292372
H	2.914711 -2.072773 -1.052825
H	2.180370 -1.471072 0.285906
H	3.084041 0.358416 -0.657812
O	2.964056 1.333385 -0.747924
H	3.245152 1.560956 -1.636350
O	-3.259155 -0.145699 -1.356428
H	-3.352187 -0.104214 -0.391253
H	-1.564461 -0.295677 -1.302730
H	-3.810904 -0.868587 -1.666044
 19
 Electronic_Energy: -873.650194417  Gyration_radius:  2.38508554655
 S	0.569941 0.012473 0.576750
O	0.622055 0.353972 -0.983473
O	-0.375876 0.928447 1.189676
H	1.563552 0.301216 -1.301602
O	1.945964 -0.022362 1.077462
C	-0.104536 -1.625659 0.595286
H	-1.078195 -1.608286 0.090429
H	0.600748 -2.285587 0.089384
H	-0.211153 -1.907550 1.643865
N	-3.028382 1.431543 -0.272008
H	-3.083661 -0.355457 -0.659123
H	-2.179645 1.470154 0.291725
H	-2.911660 2.076685 -1.046065
H	-3.798278 1.766821 0.297049
O	-2.964211 -1.330184 -0.752508
H	-3.246014 -1.554715 -1.641483
O	3.258244 0.151281 -1.356718
H	3.809996 0.875340 -1.663576
H	3.351722 0.105744 -0.391769
 19
 Electronic_Energy: -873.650194410  Gyration_radius:  2.38498775833
 C	-0.104453 1.626649 0.592939
S	0.569917 -0.011554 0.576893
O	-0.375852 -0.926494 1.191436
O	0.621737 -0.355553 -0.982791
O	1.946032 0.024001 1.077302
H	0.600790 2.285722 0.085864
H	-1.078198 1.608538 0.088273
H	-0.210865 1.910216 1.641086
N	-3.027872 -1.432132 -0.270309
H	-3.797916 -1.767033 0.298770
H	-3.083467 0.354388 -0.659626
H	-2.179381 -1.469805 0.293858
H	-2.910552 -2.078119 -1.043571
O	-2.964193 1.329018 -0.754222
H	-3.246202 1.552426 -1.643414
O	3.257858 -0.153347 -1.356864
H	3.809593 -0.877851 -1.662701
H	1.563171 -0.303285 -1.301183
H	3.351519 -0.106305 -0.392004
 19
 Electronic_Energy: -873.650091310  Gyration_radius:  2.38156479943
 C	0.139006 1.621677 0.579846
S	-0.568743 0.000797 0.578834
O	-1.947321 0.067637 1.070471
O	-0.613878 -0.354374 -0.975829
O	0.357255 -0.927457 1.212187
H	1.113896 1.580132 0.075645
H	-0.554543 2.289158 0.067079
H	0.253242 1.915901 1.624662
N	2.987145 -1.447337 -0.253665
H	3.091512 0.329125 -0.675077
H	3.751671 -1.799398 0.311528
H	2.139958 -1.468451 0.313408
H	2.851234 -2.078027 -1.036454
O	2.981908 1.305944 -0.773496
H	3.262486 1.526668 -1.663245
O	-3.255454 -0.167729 -1.359919
H	-3.375043 -0.096833 -0.400152
H	-1.550512 -0.309664 -1.304882
H	-3.808138 -0.892235 -1.664587
 19
 Electronic_Energy: -873.649593075  Gyration_radius:  2.51322813294
 C	-1.726056 1.504047 1.234494
S	-1.006558 0.552281 -0.084908
O	0.004444 1.384435 -0.728029
O	-0.294838 -0.610273 0.702290
O	-2.069882 0.003567 -0.923984
H	-2.455854 0.884447 1.755255
H	-0.924773 1.815546 1.905489
H	-2.207237 2.372218 0.780953
N	-1.410436 -2.786632 -0.192573
H	-0.663939 -1.539082 0.400791
H	-1.696504 -3.515285 0.451838
H	-2.235370 -2.346776 -0.591578
H	-0.888790 -3.219779 -0.948588
O	3.853526 -1.276719 0.374369
H	4.403121 -1.066651 1.131486
O	2.825315 1.237876 -0.417093
H	3.138925 1.500389 -1.283247
H	1.856326 1.278328 -0.468266
H	3.459893 -0.428792 0.105006
 19
 Electronic_Energy: -873.650412629  Gyration_radius:  2.41979121142
 S	0.485438 -0.179305 0.289937
O	1.876129 -0.432071 1.034769
O	-0.401700 -1.267798 0.660881
H	2.625124 -0.199152 0.422614
O	0.768369 0.056448 -1.127801
C	-0.092115 1.323343 1.028803
H	-0.179926 1.153476 2.102078
H	0.634143 2.107471 0.813202
H	-1.069273 1.545844 0.580880
N	-3.241915 -1.238057 -0.493877
H	-3.317966 -1.688319 -1.399640
H	-3.156478 0.591325 -0.436018
H	-3.957922 -1.631692 0.107356
H	-2.332664 -1.480417 -0.101549
O	-2.962000 1.548863 -0.301416
H	-3.178569 1.987248 -1.126790
O	3.529536 0.255834 -0.947783
H	4.172624 -0.346493 -1.330575
H	2.757321 0.265726 -1.535428
 19
 Electronic_Energy: -873.651780091  Gyration_radius:  2.23569316873
 S	-1.202410 -0.223792 0.235090
O	-1.532022 1.271481 -0.177914
O	-2.314838 -0.771337 0.977176
H	-0.637830 1.748353 -0.336445
O	0.123087 -0.223012 0.857901
C	-1.055629 -1.014801 -1.351418
H	-2.013722 -0.945821 -1.862670
H	-0.266218 -0.490306 -1.891921
H	-0.759378 -2.050280 -1.189221
N	0.885883 2.413852 -0.563420
H	1.027966 2.815816 -1.485708
H	1.548039 1.649430 -0.445005
H	1.115774 3.127479 0.121151
O	2.122408 -1.278888 -1.259813
H	2.922995 -1.349142 -1.792809
O	2.743425 -0.220823 1.350379
H	1.787239 -0.186231 1.493470
H	3.115963 -0.736545 2.071088
H	2.393838 -1.029612 -0.372765
 19
 Electronic_Energy: -873.650538126  Gyration_radius:  2.31597790951
 C	-0.143014 1.709334 0.415899
S	0.428979 0.255528 -0.419183
O	0.472555 -0.860320 0.535865
O	-0.306900 0.083317 -1.655815
O	1.934318 0.628040 -0.800296
H	-0.074109 2.541491 -0.284889
H	-1.182798 1.522424 0.712463
H	0.493778 1.873180 1.285757
N	-2.524440 -1.637527 -0.303428
H	-2.192885 -1.289708 -1.199892
H	-3.025279 -0.120847 0.595757
H	-3.176124 -2.395151 -0.474509
H	-1.709241 -2.013044 0.173681
O	-3.108611 0.764125 1.023163
H	-3.641253 0.639236 1.810918
O	3.187381 -0.762801 1.105744
H	3.843435 -1.441722 0.928253
H	2.556371 0.194679 -0.156331
H	2.343671 -1.211187 1.275029
 19
 Electronic_Energy: -873.650261561  Gyration_radius:  2.45541722887
 C	-0.107703 1.176501 1.059826
S	0.506553 -0.226628 0.168828
O	1.815362 -0.626646 0.993515
O	-0.427474 -1.330839 0.298650
O	0.926140 0.199363 -1.167849
H	-1.035889 1.499053 0.572206
H	-0.296367 0.863117 2.086833
H	0.654118 1.955840 1.022478
N	-3.387999 -1.149469 -0.419434
H	-2.423234 -1.423021 -0.235122
H	-3.244636 0.669349 -0.299875
H	-3.668221 -1.567395 -1.300128
H	-3.968890 -1.551084 0.308995
O	-3.003840 1.614442 -0.149599
H	-3.349317 2.103915 -0.899099
O	3.649359 0.393687 -0.662823
H	2.943061 0.486819 -1.321692
H	2.620717 -0.297097 0.511690
H	4.349642 -0.126225 -1.065605
 19
 Electronic_Energy: -873.650331577  Gyration_radius:  2.31310621133
 C	0.144488 1.623159 0.689801
S	-0.546685 0.468155 -0.463224
O	-0.450066 -0.922858 0.326820
O	-1.965626 0.772226 -0.658882
O	0.322069 0.359557 -1.619563
H	0.128692 2.597638 0.199098
H	-0.486277 1.630865 1.579154
H	1.169856 1.313915 0.925436
N	2.525452 -1.549475 -0.598264
H	2.991915 -0.286946 0.641371
H	3.204338 -2.174372 -1.018485
H	1.809166 -2.113510 -0.150766
H	2.057430 -1.030382 -1.338051
O	3.038415 0.448941 1.296589
H	3.917428 0.825661 1.222526
O	-3.003463 -1.122683 1.076666
H	-3.576964 -1.865563 0.871869
H	-1.339544 -1.145217 0.713425
H	-3.204808 -0.416661 0.442005
 19
 Electronic_Energy: -873.649612382  Gyration_radius:  2.326154267
 C	-0.112471 -1.906090 -0.000375
S	0.421541 -0.252448 0.342969
O	1.885755 -0.503805 0.926897
O	0.561006 0.490581 -0.914887
O	-0.409933 0.310988 1.392616
H	-1.103024 -1.804647 -0.457576
H	0.596285 -2.356844 -0.694612
H	-0.145677 -2.451862 0.942516
N	-3.245808 1.173798 0.552903
H	-2.840834 0.097357 -0.915881
H	-3.410370 2.159839 0.382350
H	-4.000288 0.831290 1.137777
H	-2.374042 1.081424 1.071483
O	-2.448178 -0.500924 -1.590094
H	-1.788276 0.034412 -2.040585
O	3.255737 1.134019 -0.659939
H	2.541812 0.060707 0.433014
H	3.966151 0.896083 -1.260929
H	2.453985 1.264501 -1.189871
 19
 Electronic_Energy: -873.650308958  Gyration_radius:  2.31424003838
 C	0.126879 -1.639579 -0.656640
S	-0.542891 -0.448766 0.472999
O	-0.458337 0.916309 -0.363468
O	-1.958382 -0.744482 0.703811
O	0.344141 -0.305117 1.610202
H	0.129435 -2.597759 -0.134697
H	-0.526460 -1.679637 -1.528754
H	1.144459 -1.332172 -0.927908
N	2.543586 1.571900 0.541234
H	1.837833 2.132565 0.073484
H	2.998035 0.254053 -0.638276
H	3.230541 2.199183 0.944548
H	2.065631 1.082006 1.294460
O	3.034312 -0.504499 -1.268519
H	3.905340 -0.895887 -1.177352
O	-3.023616 1.076491 -1.087169
H	-3.603895 1.821808 -0.913188
H	-1.352346 1.123462 -0.747267
H	-3.213623 0.397193 -0.420695
 19
 Electronic_Energy: -873.649495710  Gyration_radius:  2.22045403023
 C	2.970009 -1.746282 -0.529442
S	-1.207574 -0.325404 -0.021596
O	-0.114552 -0.163201 -0.999346
O	-0.677926 -0.273713 1.377355
O	-2.157339 -1.396483 -0.249929
H	2.961997 -2.206084 0.463962
H	3.268846 -2.506211 -1.253354
H	3.695955 -0.928366 -0.569069
N	1.739010 0.679171 1.436167
H	1.992361 1.120913 2.315012
H	2.393851 -0.070539 1.218747
H	0.733722 0.267634 1.477307
H	1.745270 1.366927 0.645015
O	-2.035185 1.080157 -0.201428
H	1.972250 -1.382479 -0.788651
O	1.443601 2.023779 -0.907702
H	1.025320 2.861465 -1.120095
H	-2.941294 0.925146 0.096417
H	0.810986 1.317231 -1.167880
 19
 Electronic_Energy: -873.650233114  Gyration_radius:  2.35543499977
 C	-0.258061 -1.599151 -0.413456
S	0.469982 -0.222188 0.430061
O	-0.211172 -0.018768 1.693797
O	1.951733 -0.719155 0.750083
O	0.564869 0.905246 -0.506619
H	0.306531 -1.784020 -1.327239
H	-0.227104 -2.458937 0.255154
H	-1.293027 -1.307199 -0.636020
N	-2.531298 1.629956 0.240157
H	-3.164642 2.404473 0.406006
H	-3.160778 0.121502 -0.611287
H	-1.751063 1.973027 -0.313724
H	-2.138093 1.341703 1.132770
O	-3.274578 -0.748227 -1.062142
H	-4.110334 -1.108948 -0.758997
O	3.256362 0.639240 -1.136383
H	2.443851 1.150441 -1.279622
H	2.583838 -0.323130 0.091261
H	3.960841 1.264618 -0.949531
 19
 Electronic_Energy: -873.650748408  Gyration_radius:  2.31136041304
 C	0.141116 1.681279 0.504827
S	-0.426112 0.278286 -0.416045
O	0.310108 0.182753 -1.660851
O	-0.464728 -0.891949 0.471603
O	-1.932998 0.665780 -0.774494
H	-0.482282 1.778835 1.394048
H	1.188086 1.488192 0.771469
H	0.049780 2.556839 -0.138300
N	2.491539 -1.649883 -0.332437
H	2.164742 -1.319088 -1.236672
H	1.668270 -1.986532 0.160413
H	3.119145 -2.432168 -0.480895
H	3.004232 -0.175615 0.628707
O	3.084816 0.669641 1.130725
H	3.946079 1.032868 0.915246
O	-3.172866 -0.802094 1.080090
H	-2.551427 0.204849 -0.146122
H	-3.838743 -1.467196 0.887646
H	-2.332217 -1.265101 1.222684
 19
 Electronic_Energy: -873.650748415  Gyration_radius:  2.31135591056
 C	0.141125 1.681270 -0.505304
S	-0.426030 0.278463 0.415895
O	-1.932890 0.666058 0.774396
O	-0.464750 -0.891944 -0.471521
O	0.310300 0.183173 1.660659
H	1.188025 1.488034 -0.772117
H	-0.482461 1.778758 -1.394399
H	0.050011 2.556927 0.137723
N	2.491382 -1.650124 0.332512
H	1.668101 -1.986682 -0.160384
H	3.004354 -0.175866 -0.628444
H	2.164574 -1.319304 1.236731
H	3.118907 -2.432471 0.480990
O	3.084834 0.669383 -1.130485
H	3.945954 1.032855 -0.914836
O	-3.173075 -0.802455 -1.079605
H	-3.838925 -1.467524 -0.886941
H	-2.551390 0.204872 0.146295
H	-2.332445 -1.265475 -1.222262
 19
 Electronic_Energy: -873.650074000  Gyration_radius:  2.31806906817
 C	0.315237 -1.745970 -0.499186
S	-0.421829 -0.360135 0.318678
O	-0.487966 0.779458 -0.607601
O	-1.913480 -0.878578 0.555750
O	0.220469 -0.160397 1.603985
H	0.233752 -2.604359 0.168106
H	-0.223447 -1.918192 -1.430712
H	1.364656 -1.484426 -0.686088
N	2.345812 1.783444 0.362699
H	3.034381 0.318290 -0.493531
H	1.537355 2.039045 -0.198616
H	1.979528 1.461580 1.254969
H	2.901834 2.616155 0.521930
O	3.215904 -0.537624 -0.949600
H	4.078679 -0.828382 -0.647470
O	-3.248370 1.052415 -0.701910
H	-2.396862 1.408889 -1.000105
H	-3.806311 0.946979 -1.476536
H	-2.558868 -0.243907 0.140432
 19
 Electronic_Energy: -873.650073894  Gyration_radius:  2.31806674899
 C	-0.319554 -1.747589 0.497776
S	0.421765 -0.361811 -0.316175
O	0.488350 0.776346 0.611870
O	1.912834 -0.883466 -0.550153
O	-0.217517 -0.158480 -1.602471
H	-0.237814 -2.605099 -0.170627
H	0.216519 -1.922056 1.430377
H	-1.369038 -1.484629 0.682322
N	-2.341495 1.787232 -0.361561
H	-1.533587 2.039688 0.201972
H	-2.895383 2.621527 -0.519930
H	-1.974167 1.466642 -1.253859
H	-3.035266 0.321504 0.489662
O	-3.219451 -0.535258 0.943042
H	-4.082079 -0.823619 0.638224
O	3.248770 1.054985 0.695353
H	3.810057 0.952775 1.467992
H	2.558854 -0.245897 -0.140320
H	2.397572 1.410038 0.996132
 19
 Electronic_Energy: -873.650249175  Gyration_radius:  2.87233190265
 C	-2.082219 -1.588530 -0.922688
S	-1.873730 -0.108696 0.058861
O	-3.037695 -0.003207 0.932499
O	-0.572356 -0.358506 0.825151
O	-1.652300 1.010421 -0.886655
H	-1.219012 -1.702836 -1.579470
H	-2.170664 -2.437606 -0.243829
H	-2.996428 -1.470628 -1.506094
N	0.838900 1.635187 0.303556
H	0.815189 2.347603 1.023152
H	0.280675 1.954296 -0.490502
H	1.802730 1.413868 0.020504
H	0.263933 0.702841 0.608554
O	3.448391 0.926815 -0.509865
H	4.005558 1.344090 -1.169447
O	4.683339 -1.427959 0.235081
H	4.910012 -1.419612 1.170968
H	3.880759 0.077884 -0.266526
H	4.072908 -2.166398 0.132461
 19
 Electronic_Energy: -873.649891036  Gyration_radius:  2.20378523684
 C	2.714550 0.478777 0.340389
S	1.065901 -0.015832 -0.083164
O	0.605891 0.720771 -1.250849
O	1.013724 -1.480581 -0.158081
O	0.320098 0.476184 1.219423
H	3.010142 -0.042178 1.250244
H	3.351011 0.192427 -0.497288
H	2.719111 1.559474 0.479561
N	-1.952170 2.547379 -0.440678
H	-1.133127 2.215555 -0.941981
H	-2.576853 2.983570 -1.109312
H	-2.418110 1.733094 -0.051993
O	-1.612331 -2.331993 -0.603221
H	-1.845876 -2.260097 -1.532460
H	-0.642430 -2.239178 -0.557990
O	-2.166207 -0.286283 1.027388
H	-2.633975 -0.535705 1.828547
H	-0.662799 0.236796 1.189102
H	-2.133020 -1.079532 0.439326
 19
 Electronic_Energy: -873.647862626  Gyration_radius:  2.82633485947
 S	1.627315 0.437478 0.118831
O	1.572867 -1.024598 0.719798
O	2.210423 1.335725 1.095774
H	0.688249 -1.478627 0.492485
O	0.314086 0.741089 -0.454279
C	2.783744 0.245580 -1.224715
H	3.732757 -0.097035 -0.810621
H	2.379797 -0.478878 -1.932786
H	2.901249 1.221775 -1.696276
N	-2.420776 -0.435751 -0.537434
H	-2.707089 -0.411345 -1.513227
H	-1.816166 0.374658 -0.381093
H	-3.261546 -0.317820 0.020829
H	-1.359026 -1.656646 -0.055145
O	-0.624792 -2.246325 0.308527
H	-0.627046 -3.036110 -0.232376
O	-5.282358 0.913867 0.161822
H	-6.233806 0.978184 0.050392
H	-5.013248 1.720918 0.613722
 19
 Electronic_Energy: -873.649771041  Gyration_radius:  2.31253423084
 S	-0.539299 -0.506124 -0.420756
O	-0.444209 0.851019 0.426192
O	0.273862 -0.339099 -1.610282
H	-1.354300 1.128412 0.718434
O	-1.957423 -0.842255 -0.566342
C	0.237323 -1.677255 0.659007
H	1.257088 -1.334668 0.872972
H	-0.360252 -1.748321 1.567915
H	0.244728 -2.630169 0.127519
N	2.433049 1.624245 -0.607465
H	3.072407 2.304553 -1.002922
H	1.687770 2.125900 -0.133558
H	1.989132 1.112661 -1.366961
H	2.983679 0.356121 0.583633
O	3.091176 -0.394327 1.215660
H	3.980559 -0.730814 1.089634
O	-3.033072 1.285602 0.857230
H	-3.232832 0.501617 0.322109
H	-3.537146 1.218990 1.671875
 19
 Electronic_Energy: -873.649097580  Gyration_radius:  2.51059739463
 C	-2.222487 -1.734929 -0.185692
S	-1.464586 -0.152222 0.089832
O	-0.842389 0.217358 -1.258595
O	-2.536284 0.795200 0.455757
O	-0.401764 -0.324349 1.097036
H	-2.687995 -2.042483 0.753033
H	-2.977067 -1.621912 -0.967377
H	-1.446827 -2.438063 -0.484429
N	0.789114 2.041743 -0.637605
H	0.043799 1.208314 -0.921290
H	0.301490 2.628783 0.042754
H	1.594998 1.609594 -0.138889
H	1.087294 2.613305 -1.428253
O	2.721128 0.749388 0.907509
H	2.255228 0.502156 1.706875
O	3.791720 -1.438414 -0.438092
H	4.743194 -1.511449 -0.471469
H	3.429665 -2.325011 -0.541188
H	3.041427 -0.063774 0.481391
 19
 Electronic_Energy: -873.649863651  Gyration_radius:  2.24443428077
 C	-0.417850 -0.376068 -1.605850
S	0.272340 -0.507492 0.025730
O	-0.495867 -1.495798 0.771388
O	1.713171 -1.084498 -0.242956
O	0.411964 0.840439 0.587709
H	0.190954 0.320102 -2.182315
H	-0.416771 -1.370217 -2.052863
H	-1.433828 0.005990 -1.489981
N	3.383297 0.857977 0.241183
H	4.034568 1.166046 -0.473681
H	2.437426 -0.351492 -0.080059
H	3.906131 0.704719 1.097854
H	2.710678 1.602820 0.409924
O	-1.912352 2.209903 -0.165809
H	-1.059351 2.022842 0.247947
O	-3.073862 -0.403947 0.396848
H	-2.586253 1.519033 0.090534
H	-2.491467 -1.063464 0.797334
H	-3.969947 -0.714735 0.393000
 19
 Electronic_Energy: -873.650267374  Gyration_radius:  2.47501522624
 C	2.068787 -0.547240 1.522074
S	1.483801 -0.098575 -0.108824
O	1.811291 1.323720 -0.308856
O	2.017648 -1.058879 -1.043868
O	-0.052468 -0.213367 -0.027263
H	1.759033 -1.573031 1.730272
H	3.158919 -0.471050 1.512424
H	1.646446 0.141790 2.257991
N	-1.022832 2.091943 -0.244551
H	-0.124525 2.460327 -0.568770
H	-1.385859 2.663426 0.517719
H	-1.698169 2.098187 -1.009201
H	-0.751850 1.000615 -0.012727
O	-3.949389 0.297425 0.371671
H	-3.999832 0.240231 1.326762
O	-2.352804 -1.853465 -0.264981
H	-1.443279 -1.502812 -0.335416
H	-3.385176 -0.462389 0.149670
H	-2.563653 -2.341725 -1.061761
 19
 Electronic_Energy: -873.649560971  Gyration_radius:  2.17373013438
 C	-2.580181 0.958721 -0.025293
S	-1.166898 -0.108735 -0.109253
O	-0.510610 0.234124 1.287381
O	-1.581252 -1.500189 -0.158196
O	-0.287336 0.369211 -1.185944
H	-3.127260 0.825834 -0.959054
H	-3.187948 0.654334 0.826269
H	-2.232953 1.985998 0.079678
N	2.250068 2.100955 0.093041
H	2.199389 1.802813 1.061291
H	2.924353 1.501751 -0.372069
H	1.347403 1.911464 -0.331190
O	2.205588 -0.874808 -1.260362
H	1.350394 -0.449487 -1.459220
H	2.304204 -1.603940 -1.877308
O	1.752967 -0.997315 1.401384
H	0.374994 -0.256999 1.390204
H	1.736548 -1.895232 1.743665
H	2.077013 -1.043969 0.472148
 19
 Electronic_Energy: -873.648889357  Gyration_radius:  2.26735290555
 S	-0.397166 -0.595828 -0.035931
O	0.828873 -1.571294 -0.219531
O	-0.214199 0.590467 -0.883572
H	1.680421 -1.137561 0.143492
O	-0.666380 -0.368631 1.375474
C	-1.676401 -1.596029 -0.747257
H	-1.417944 -1.807654 -1.784163
H	-1.761932 -2.511050 -0.161965
H	-2.593018 -1.007690 -0.684741
N	-2.941036 1.957310 0.466932
H	-2.341330 1.906954 -0.348577
H	-3.856625 1.589173 0.240195
H	-2.522128 1.395979 1.200174
O	2.901424 -0.325721 0.637099
H	2.958981 -0.218098 1.590784
O	2.177768 1.991026 -0.492149
H	1.268275 1.713474 -0.705465
H	2.817999 0.577402 0.249333
H	2.547716 2.380540 -1.287713
 19
 Electronic_Energy: -873.647577012  Gyration_radius:  2.7629617798
 C	1.984044 -1.462491 -1.190899
S	1.403940 -0.492355 0.182306
O	-0.038171 -0.270459 0.024633
O	1.884325 -1.095223 1.407546
O	2.118981 0.885701 -0.082068
H	3.071627 -1.509209 -1.134653
H	1.553802 -2.458866 -1.084130
H	1.658526 -0.992227 -2.118047
N	0.323074 2.768426 0.065108
H	0.194026 3.329300 -0.771392
H	1.422465 1.667354 -0.044930
H	0.503551 3.401068 0.839248
H	-0.551137 2.278114 0.245965
O	-5.057506 -0.872785 0.338341
H	-5.581716 -0.233478 0.824885
O	-2.673013 0.365310 -0.599934
H	-1.864224 -0.038136 -0.246489
H	-2.675760 0.145527 -1.535318
H	-4.236905 -0.416154 0.089468
 19
 Electronic_Energy: -873.649782713  Gyration_radius:  2.31443235155
 C	0.251036 -1.695225 0.635837
S	-0.539750 -0.507833 -0.414753
O	0.265173 -0.312441 -1.606193
O	-1.956681 -0.848979 -0.560602
O	-0.448539 0.829639 0.463034
H	-0.339863 -1.788981 1.546949
H	0.262069 -2.636723 0.084483
H	1.269831 -1.349796 0.849801
N	2.427740 1.649522 -0.592249
H	2.993488 0.357218 0.569936
H	1.952410 1.144771 -1.337293
H	1.706995 2.162781 -0.093647
H	3.063612 2.320554 -1.008659
O	3.102118 -0.404246 1.188141
H	3.992896 -0.735565 1.058321
O	-3.040194 1.290611 0.841502
H	-1.364636 1.117836 0.726788
H	-3.237278 0.507175 0.304324
H	-3.538930 1.214086 1.658706
 19
 Electronic_Energy: -873.648230999  Gyration_radius:  2.69786348309
 C	-1.013973 -2.049885 0.678631
S	-1.053306 -0.531476 -0.240895
O	-1.206803 -0.831928 -1.650967
O	-2.354601 0.134746 0.346033
O	0.093498 0.301156 0.161422
H	-0.918811 -1.818812 1.738500
H	-1.933797 -2.596575 0.471533
H	-0.146397 -2.608761 0.325266
N	-1.858594 2.692921 0.248622
H	-2.251787 1.172947 0.319834
H	-0.841099 2.654375 0.225898
H	-2.174029 3.160569 -0.595988
H	-2.137963 3.257036 1.044593
O	4.826265 0.785313 -0.498051
H	5.305214 0.147587 -1.031597
O	2.688081 -0.543944 0.818706
H	4.085736 0.291520 -0.108299
H	2.770671 -0.231562 1.723564
H	1.817627 -0.238588 0.511738
 19
 Electronic_Energy: -873.649052078  Gyration_radius:  2.60262037142
 S	-1.021109 0.613224 -0.190371
O	-0.075802 -0.579473 0.274349
O	-2.276675 0.012157 -0.606803
H	0.885231 -0.260136 0.240739
O	-0.279274 1.471113 -1.105728
C	-1.295610 1.508493 1.323901
H	-1.767453 0.832831 2.036862
H	-0.334938 1.866685 1.694455
H	-1.956029 2.343193 1.087036
N	4.615176 -0.815579 0.017250
H	3.118156 0.123358 -0.015744
H	5.217279 -0.517369 0.777719
H	4.369577 -1.786801 0.178200
H	5.157353 -0.775506 -0.840075
O	2.232529 0.546916 0.123371
H	2.067452 1.155382 -0.606518
O	-2.236141 -2.876411 0.122406
H	-1.288211 -2.735175 0.040899
H	-2.580340 -1.994364 -0.072550
 19
 Electronic_Energy: -873.650342250  Gyration_radius:  2.33247466197
 C	-0.022360 0.248272 1.793908
S	-0.405413 -0.389597 0.184768
O	-0.567265 0.731642 -0.746790
O	0.525434 -1.453243 -0.144597
O	-1.836884 -1.063063 0.395340
H	0.034388 -0.592974 2.484555
H	0.937906 0.765389 1.686531
H	-0.811743 0.943276 2.081386
N	3.382611 -0.576741 -0.890123
H	4.130270 -1.048353 -0.392857
H	3.629349 -0.558470 -1.873598
H	2.532997 -1.128550 -0.784918
H	2.814690 1.016730 -0.105868
O	2.343311 1.751930 0.345792
H	1.724944 2.089742 -0.308450
O	-3.345654 0.781682 -0.798533
H	-2.540710 -0.473045 0.010668
H	-2.533973 1.175741 -1.154633
H	-3.927147 0.600036 -1.541374
 19
 Electronic_Energy: -873.647967830  Gyration_radius:  2.73236514206
 C	-1.913796 1.489199 -1.112057
S	-1.320946 0.416113 0.177425
O	-2.161745 -0.886370 -0.086513
O	0.086564 0.087119 -0.093199
O	-1.663143 1.000605 1.457708
H	-1.404966 2.446077 -0.989066
H	-1.681746 1.042273 -2.078180
H	-2.989092 1.611834 -0.982913
N	-0.533513 -2.923515 -0.155651
H	-0.909767 -3.840577 0.063086
H	0.184934 -2.699718 0.528215
H	-0.077864 -2.970512 -1.061931
H	-1.539467 -1.725652 -0.121164
O	4.929567 -0.395885 -0.003412
H	5.455293 -0.068586 0.728858
O	2.657578 1.238823 -0.063100
H	1.793330 0.805901 0.025938
H	4.127497 0.156905 -0.013533
H	2.603784 1.759321 -0.868068
 19
 Electronic_Energy: -873.649804832  Gyration_radius:  2.30815504159
 C	-0.076653 -1.391083 1.208735
S	0.413073 -0.490113 -0.237071
O	1.940886 -0.913377 -0.421585
O	-0.326447 -0.970389 -1.384083
O	0.393157 0.949768 0.071240
H	-1.149256 -1.200873 1.332638
H	0.111549 -2.448040 1.018606
H	0.510385 -1.031800 2.054047
N	-2.508418 2.007142 -0.146108
H	-2.774413 2.332123 -1.069223
H	-2.997215 0.253749 0.263927
H	-1.493521 1.927329 -0.118089
H	-2.795445 2.709451 0.526706
O	-3.067519 -0.704234 0.472203
H	-2.982571 -1.147498 -0.376640
O	3.118875 1.306884 0.470082
H	2.250363 1.737278 0.434104
H	2.533831 -0.177713 -0.108838
H	3.724347 1.835099 -0.056611
 19
 Electronic_Energy: -873.647900203  Gyration_radius:  2.72816571663
 C	-0.866801 1.574095 0.753863
S	-1.731256 0.288742 -0.132850
O	-1.042641 0.089809 -1.408062
O	-1.492828 -0.972568 0.777027
O	-3.145391 0.611831 -0.123561
H	-1.333223 1.685971 1.732852
H	0.183701 1.294015 0.848541
H	-0.975762 2.489479 0.172021
N	0.539010 -2.191588 -0.255960
H	-0.680669 -1.536148 0.407830
H	0.330587 -2.138895 -1.248778
H	1.333577 -1.578497 -0.058233
H	0.787628 -3.144873 -0.016978
O	2.671845 -0.445049 0.848750
H	2.750890 -0.360479 1.801094
O	4.705299 1.005911 -0.437058
H	5.400545 0.555456 -0.924166
H	4.335518 1.662496 -1.034519
H	3.424755 0.028667 0.457713
 19
 Electronic_Energy: -873.649608163  Gyration_radius:  2.32353132146
 S	0.419312 0.281473 -0.324348
O	1.885214 0.572730 -0.884340
O	0.553937 -0.562647 0.868732
H	2.538509 -0.031422 -0.435584
O	-0.413665 -0.190333 -1.417076
C	-0.107760 1.903789 0.153429
H	0.603035 2.293302 0.881826
H	-0.139014 2.525007 -0.741614
H	-1.098359 1.769508 0.601741
N	-3.247949 -1.119670 -0.641582
H	-4.004744 -0.727572 -1.191281
H	-3.414063 -2.116255 -0.553934
H	-2.378886 -0.985711 -1.155579
O	3.248110 -1.189857 0.567693
H	2.445591 -1.361761 1.084408
H	3.957931 -1.001695 1.186735
O	-2.430150 0.361177 1.634395
H	-2.831163 -0.173777 0.913695
H	-1.753205 -0.206795 2.014425
 19
 Electronic_Energy: -873.649287632  Gyration_radius:  2.3290119922
 C	0.158294 -1.296224 1.362150
S	-0.534590 -0.602778 -0.112961
O	-1.929312 -1.025027 -0.262012
O	-0.532685 0.956797 0.247147
O	0.377904 -0.831382 -1.220452
H	1.110323 -0.784111 1.547681
H	-0.547124 -1.135305 2.177189
H	0.298515 -2.361188 1.172725
N	3.156076 0.471397 -1.245319
H	2.278886 0.026424 -1.511011
H	3.289298 1.285930 -1.834679
H	2.848234 0.749232 0.558058
H	3.910658 -0.177349 -1.441844
O	2.525580 0.804259 1.486651
H	1.943223 1.568233 1.502552
O	-3.088934 1.501958 -0.243181
H	-3.743511 1.817529 0.384841
H	-1.449013 1.324679 0.111921
H	-3.248774 0.555091 -0.380958
 19
 Electronic_Energy: -873.649612474  Gyration_radius:  2.32548637898
 C	-0.110430 1.906102 0.043562
S	0.420714 0.260011 -0.338552
O	0.559288 -0.512145 0.901768
O	-0.412139 -0.277450 -1.400689
O	1.885124 0.522004 -0.916989
H	-0.143615 2.473707 -0.886346
H	-1.100662 1.795676 0.499325
H	0.599642 2.339491 0.747464
N	-3.247615 -1.157477 -0.577598
H	-3.413412 -2.147111 -0.430605
H	-2.376902 -1.054033 -1.095853
H	-4.002833 -0.799806 -1.152371
H	-2.837805 -0.117915 0.916816
O	-2.441986 0.461945 1.605100
H	-1.776644 -0.084155 2.034210
O	3.254660 -1.148609 0.635404
H	2.540663 -0.052761 -0.434396
H	3.963892 -0.921951 1.242096
H	2.452556 -1.291544 1.161543
 19
 Electronic_Energy: -873.648893462  Gyration_radius:  2.18636769153
 S	1.148190 0.091870 -0.111253
O	0.662567 -0.364565 1.322466
O	1.052251 1.532130 -0.260396
H	-0.329171 -0.580400 1.347509
O	0.500442 -0.748046 -1.126971
C	2.857323 -0.371716 0.001295
H	3.301205 0.170711 0.835807
H	2.918669 -1.449043 0.149324
H	3.324027 -0.078068 -0.939374
N	-2.204445 2.052980 0.102767
H	-1.226349 2.276495 -0.053013
H	-2.477433 1.361507 -0.588436
H	-2.280431 1.615803 1.014913
O	-1.855393 -0.967198 1.385738
H	-2.091619 -1.775961 1.846901
O	-2.246726 -0.923234 -1.273035
H	-1.291803 -0.861379 -1.463578
H	-2.644979 -1.482067 -1.943536
H	-2.191105 -1.040785 0.463967
 19
 Electronic_Energy: -873.648903203  Gyration_radius:  2.23758174732
 C	-0.673601 -1.913008 0.145529
S	-1.196486 -0.222466 0.141859
O	-2.640973 -0.149445 0.214638
O	-0.415248 0.545163 1.125703
O	-0.709481 0.235212 -1.314522
H	0.405006 -1.959530 -0.042500
H	-0.933842 -2.314938 1.125779
H	-1.234811 -2.426488 -0.635823
N	2.659459 0.649914 0.676229
H	3.450014 0.838091 1.282831
H	1.823671 0.566760 1.250937
H	2.520968 1.454902 0.071915
H	2.654156 -0.990397 -0.145248
O	2.456548 -1.898155 -0.472493
H	2.835651 -1.962402 -1.351353
O	0.443746 2.570267 -0.531947
H	0.151881 2.313951 0.358657
H	-0.250172 1.108569 -1.242404
H	0.069911 3.435249 -0.720339
 19
 Electronic_Energy: -873.648903330  Gyration_radius:  2.2380603684
 C	0.673159 -1.912183 -0.144162
S	1.197302 -0.222048 -0.142032
O	0.414990 0.545722 -1.124875
O	0.713180 0.236782 1.314959
O	2.641671 -0.150288 -0.217094
H	1.234924 -2.425717 0.636740
H	-0.405288 -1.958032 0.044900
H	0.932021 -2.314835 -1.124488
N	-2.660472 0.649104 -0.676654
H	-1.825707 0.565314 -1.252721
H	-2.519950 1.453488 -0.071999
H	-3.451776 0.838687 -1.281831
O	-2.457116 -1.898965 0.472520
H	-2.655112 -0.991511 0.144760
H	-2.837703 -1.963546 1.350714
O	-0.446020 2.569212 0.532398
H	0.252104 1.109135 1.242953
H	-0.076007 3.436004 0.719959
H	-0.153615 2.313442 -0.358192
 19
 Electronic_Energy: -873.648902423  Gyration_radius:  2.23815079393
 C	0.675170 1.912664 0.145886
S	1.197080 0.221808 0.141747
O	2.641501 0.148209 0.214540
O	0.415289 -0.545780 1.125171
O	0.710336 -0.235130 -1.315061
H	-0.403623 1.960112 -0.040332
H	0.937554 2.314656 1.125522
H	1.235323 2.425589 -0.636584
N	-2.660267 -0.650763 0.674398
H	-2.517307 -1.455157 0.070244
H	-3.453264 -0.840869 1.277157
H	-1.827354 -0.566435 1.253040
H	-2.652536 0.993035 -0.145956
O	-2.455625 1.901470 -0.470706
H	-2.843028 1.971126 -1.345500
O	-0.446435 -2.570369 -0.531071
H	-0.076158 -3.436766 -0.719751
H	-0.152272 -2.314472 0.358990
H	0.249714 -1.107574 -1.243858
 19
 Electronic_Energy: -873.638874773  Gyration_radius:  5.15416661467
 C	2.496132 -0.812116 1.480670
S	1.507212 -0.000026 0.248838
O	0.618599 0.968955 0.887613
O	2.604085 0.784677 -0.574764
O	0.910343 -1.024015 -0.602510
H	3.187763 -1.484550 0.969003
H	3.015611 -0.052532 2.063827
H	1.811053 -1.384225 2.107707
N	1.785776 3.273412 -0.648424
H	1.007084 3.169453 -0.000166
H	2.404369 3.997329 -0.297910
H	2.347707 1.785772 -0.647126
H	1.416280 3.577868 -1.543392
O	2.822723 -3.149586 -0.717118
H	3.190530 -3.360200 -1.577870
H	2.061836 -2.572346 -0.884721
O	-12.858176 -0.163169 -0.049424
H	-12.682479 -0.894728 -0.646267
H	-12.132965 -0.157507 0.580077
 19
 Electronic_Energy: -873.648392052  Gyration_radius:  2.39602304508
 C	1.102901 1.721764 -0.148385
S	1.496200 -0.004104 -0.077997
O	2.920188 -0.175119 0.104564
O	0.772165 -0.465902 1.278948
O	0.825673 -0.691254 -1.189365
H	0.014136 1.840269 -0.151695
H	1.553460 2.195249 0.724268
H	1.551300 2.105488 -1.066006
N	-3.668137 -0.288640 -0.083279
H	-4.142850 -0.390645 -0.974090
H	-2.679909 1.259195 0.009960
H	-4.352576 -0.441995 0.649522
H	-2.962273 -1.021755 -0.015839
O	-2.061609 2.025194 0.041846
H	-2.519326 2.723265 0.514429
O	-1.163438 -2.038978 0.072640
H	-0.612969 -1.774894 -0.689535
H	-1.035854 -2.984624 0.188907
H	-0.036616 -0.985513 1.062223
 19
 Electronic_Energy: -873.650390510  Gyration_radius:  2.18629429715
 C	-0.671592 -1.184264 1.263311
S	-1.232287 -0.221767 -0.117102
O	-1.323304 1.249323 0.500323
O	-0.175410 -0.207827 -1.141686
O	-2.568934 -0.622183 -0.490909
H	-0.594640 -2.217524 0.921029
H	0.300627 -0.787052 1.576591
H	-1.421525 -1.098881 2.049887
N	2.627525 -1.435629 -0.822907
H	1.687963 -1.323360 -1.199150
H	2.754259 -2.409477 -0.568413
H	3.293089 -1.225257 -1.558769
H	2.494798 -0.304575 0.697399
O	2.181495 0.238812 1.450483
H	2.105453 1.132411 1.098942
O	1.034240 2.188763 -0.468224
H	1.094607 2.985122 -1.002514
H	-0.487387 1.743604 0.312395
H	0.941527 1.433150 -1.073164
 19
 Electronic_Energy: -873.647360534  Gyration_radius:  2.57314414674
 C	3.029293 -0.225145 0.359071
S	1.321655 -0.479903 -0.072673
O	0.549854 0.337804 1.043700
O	1.057273 0.157373 -1.362370
O	1.007817 -1.882942 0.109289
H	3.633597 -0.791050 -0.350718
H	3.255580 0.838503 0.291851
H	3.178817 -0.599577 1.371462
N	-0.286110 2.606596 0.124605
H	0.280366 1.295705 0.696255
H	-0.206381 2.515496 -0.884177
H	-1.274781 2.634902 0.353362
H	0.144057 3.477639 0.415864
O	-4.789891 -0.761520 0.282473
H	-4.614916 -1.703444 0.343595
O	-2.135396 0.132584 -0.454924
H	-3.959458 -0.378430 -0.029413
H	-1.733167 -0.204513 -1.261031
H	-1.540437 -0.168477 0.243709
 19
 Electronic_Energy: -873.648147867  Gyration_radius:  2.37631935529
 C	-1.159716 1.712596 0.207579
S	-1.476076 -0.026091 0.116323
O	-2.898978 -0.262507 0.028333
O	-0.842103 -0.426910 -1.301995
O	-0.694423 -0.701195 1.161087
H	-0.081018 1.879286 0.122338
H	-1.708516 2.190138 -0.604386
H	-1.539049 2.047423 1.174215
N	3.653198 -0.200862 0.314290
H	4.487795 -0.320979 -0.250740
H	3.939591 -0.249853 1.286849
H	2.592030 1.249475 -0.041764
H	3.037560 -0.992455 0.127759
O	1.955905 1.972133 -0.250920
H	2.393397 2.538007 -0.889382
O	1.238741 -1.990859 -0.275460
H	0.036866 -0.849821 -1.177854
H	0.703628 -1.747028 0.502555
H	1.067712 -2.921574 -0.444625
 19
 Electronic_Energy: -873.647623326  Gyration_radius:  2.28028150161
 S	-1.179522 -0.139162 0.016163
O	-2.775029 -0.426322 0.125360
O	-0.635143 -1.055757 -0.966995
H	-2.968708 -0.683828 1.038373
O	-0.669258 -0.156800 1.383482
C	-1.179984 1.504841 -0.636705
H	-1.676649 1.476493 -1.606717
H	-1.712509 2.145946 0.065423
H	-0.129596 1.812521 -0.731485
N	2.315913 -1.978075 -0.606650
H	2.902704 -1.770560 -1.407814
H	1.344855 -1.906843 -0.904519
H	2.495402 -2.936449 -0.328193
O	1.892874 2.141997 -0.556219
H	2.460412 2.900945 -0.409276
O	2.312971 0.141868 1.224665
H	2.416996 -0.657019 0.654668
H	2.147633 1.466997 0.113851
H	1.449009 0.035972 1.641522
 19
 Electronic_Energy: -873.647624436  Gyration_radius:  2.27963235449
 S	-1.179836 -0.139613 -0.016395
O	-2.775105 -0.428628 -0.125453
O	-0.670886 -0.150356 -1.384261
H	-2.971272 -0.669394 -1.042480
O	-0.634492 -1.060043 0.962506
C	-1.180102 1.501617 0.643516
H	-1.710810 2.145991 -0.057045
H	-1.679024 1.469864 1.612229
H	-0.129697 1.808214 0.740842
N	2.319864 -1.970574 0.609112
H	2.508213 -2.930033 0.340425
H	2.901990 -1.750564 1.410360
H	2.418034 -0.656520 -0.660619
H	1.347222 -1.904439 0.902993
O	1.891316 2.135899 0.557388
H	2.461369 2.894087 0.416341
O	2.311695 0.142090 -1.230616
H	1.447031 0.034914 -1.645701
H	2.145655 1.464295 -0.116413
 19
 Electronic_Energy: -873.647624504  Gyration_radius:  2.27959137996
 S	-1.179934 -0.139633 0.016434
O	-2.775220 -0.428749 0.124821
O	-0.633890 -1.060097 -0.962069
H	-2.971425 -0.671761 1.041250
O	-0.671516 -0.150153 1.384488
C	-1.180361 1.501500 -0.643688
H	-1.678906 1.469511 -1.612588
H	-1.711468 2.145833 0.056602
H	-0.129965 1.808241 -0.740702
N	2.320602 -1.969470 -0.609525
H	1.348761 -1.900970 -0.905523
H	2.905117 -1.750265 -1.409249
H	2.417890 -0.656547 0.661267
H	2.506124 -2.929542 -0.341057
O	2.311384 0.141956 1.231404
H	1.446603 0.034756 1.646236
O	1.891377 2.135158 -0.557436
H	2.145557 1.463898 0.116762
H	2.461545 2.893336 -0.416810
 19
 Electronic_Energy: -873.647403352  Gyration_radius:  2.28442841995
 S	1.189035 -0.107104 0.064889
O	2.798388 -0.294221 0.190785
O	0.627719 -0.091386 1.403432
H	3.018575 -1.194364 -0.089980
O	0.730791 -1.113191 -0.887815
C	1.128886 1.515245 -0.634916
H	1.659462 2.185072 0.042375
H	1.605831 1.478909 -1.613829
H	0.069022 1.795501 -0.709366
N	-2.239881 -2.018293 -0.610085
H	-2.422667 -0.691375 0.638995
H	-2.413322 -2.977223 -0.329870
H	-2.801639 -1.825845 -1.432622
H	-1.259790 -1.931791 -0.872415
O	-2.363571 0.119742 1.197544
H	-1.509233 0.051272 1.641081
O	-1.958890 2.079106 -0.627954
H	-2.529304 2.839377 -0.499843
H	-2.211142 1.420301 0.059397
 19
 Electronic_Energy: -873.647403352  Gyration_radius:  2.28442811836
 S	1.189037 -0.107103 0.064889
O	2.798391 -0.294214 0.190780
O	0.627725 -0.091380 1.403434
H	3.018579 -1.194362 -0.089969
O	0.730792 -1.113198 -0.887807
C	1.128880 1.515241 -0.634925
H	1.659457 2.185073 0.042360
H	1.605822 1.478901 -1.613840
H	0.069015 1.795493 -0.709373
N	-2.239886 -2.018283 -0.610089
H	-1.259791 -1.931792 -0.872413
H	-2.422663 -0.691375 0.639003
H	-2.801635 -1.825815 -1.432627
H	-2.413343 -2.977215 -0.329888
O	-2.363566 0.119740 1.197554
H	-1.509225 0.051269 1.641087
O	-1.958897 2.079095 -0.627955
H	-2.529308 2.839369 -0.499844
H	-2.211144 1.420295 0.059402
 19
 Electronic_Energy: -873.649318818  Gyration_radius:  2.20756708388
 C	0.582828 -1.067996 1.365336
S	1.295453 -0.211862 -0.015933
O	0.091295 -0.212210 -1.087404
O	1.531043 1.181001 0.370808
O	2.366457 -0.996578 -0.586052
H	1.325347 -1.045944 2.164325
H	-0.338602 -0.546349 1.647194
H	0.385689 -2.095010 1.056698
N	-2.751484 -1.485253 -0.726455
H	-1.815812 -1.534999 -1.121669
H	-3.404380 -1.319050 -1.484766
H	-2.973982 -2.390282 -0.325531
H	-2.542154 -0.153133 0.627751
O	-2.212580 0.461843 1.314406
H	-2.069668 1.301663 0.863607
O	-0.813049 2.305110 -0.519695
H	0.045471 2.381266 -0.067366
H	-0.881354 3.040151 -1.134389
H	-0.399720 0.642907 -1.014266
 19
 Electronic_Energy: -873.647624400  Gyration_radius:  2.27966450469
 S	-1.179785 -0.139674 -0.016420
O	-2.774807 -0.430168 -0.124884
O	-0.671226 -0.150266 -1.384432
H	-2.971546 -0.668485 -1.042422
O	-0.633593 -1.059462 0.962591
C	-1.180837 1.501766 0.643045
H	-1.712039 2.145626 -0.057620
H	-1.679615 1.470026 1.611829
H	-0.130572 1.808942 0.740094
N	2.320296 -1.970601 0.608995
H	1.349551 -1.898338 0.907690
H	2.908081 -1.756368 1.407657
H	2.500426 -2.930847 0.337481
H	2.418492 -0.656130 -0.660261
O	2.311845 0.142310 -1.230434
H	1.447142 0.034831 -1.645360
O	1.890678 2.136343 0.557382
H	2.461062 2.894375 0.416849
H	2.145352 1.464706 -0.116240
 19
 Electronic_Energy: -873.648639704  Gyration_radius:  2.23557946699
 C	1.362413 1.649260 0.478331
S	1.304660 -0.053526 -0.003753
O	2.630414 -0.632347 0.053391
O	0.405236 -0.657957 1.180833
O	0.535132 -0.191765 -1.250151
H	0.346483 2.050491 0.412242
H	1.770570 1.693563 1.488171
H	2.030436 2.147482 -0.225729
N	-3.256468 0.093479 0.612649
H	-3.159438 0.133511 1.621708
H	-2.192274 1.406379 -0.213412
H	-2.926585 -0.817112 0.300342
H	-4.243327 0.171595 0.392521
O	-1.563175 2.021033 -0.648126
H	-1.154637 1.502596 -1.348771
O	-1.308296 -2.058459 -0.411127
H	-1.197970 -2.994624 -0.598833
H	-0.272601 -1.262289 0.791400
H	-0.848911 -1.569126 -1.116673
 19
 Electronic_Energy: -873.646157072  Gyration_radius:  2.40533476441
 C	0.122504 1.023089 1.350637
S	-0.457950 -0.226101 0.239987
O	0.437215 -1.371665 0.301279
O	-1.838655 -0.686299 0.893541
O	-0.748398 0.378089 -1.061431
H	-0.616316 1.824757 1.373750
H	0.240104 0.565960 2.333438
H	1.085808 1.374081 0.947929
N	2.890942 1.694771 -0.233207
H	3.687477 2.192441 0.149811
H	2.665304 2.121761 -1.125649
H	3.179802 0.732047 -0.415735
O	3.172735 -1.302037 -0.512237
H	3.307856 -1.880740 -1.265554
H	2.255696 -1.442507 -0.228312
O	-3.515509 0.460498 -0.831663
H	-2.756178 0.643510 -1.407053
H	-4.158165 -0.028858 -1.351781
H	-2.594926 -0.315455 0.362079
 19
 Electronic_Energy: -873.646157072  Gyration_radius:  2.40533438763
 C	-0.122504 1.023115 1.350621
S	0.457950 -0.226097 0.239995
O	0.748393 0.378066 -1.061437
O	1.838658 -0.686277 0.893555
O	-0.437212 -1.371662 0.301314
H	-0.240099 0.566006 2.333431
H	0.616313 1.824786 1.373714
H	-1.085811 1.374095 0.947909
N	-2.890953 1.694761 -0.233219
H	-2.665325 2.121757 -1.125661
H	-3.687493 2.192420 0.149803
H	-3.179802 0.732034 -0.415748
O	-3.172722 -1.302050 -0.512239
H	-3.307824 -1.880748 -1.265565
H	-2.255686 -1.442515 -0.228299
O	3.515504 0.460489 -0.831681
H	2.594926 -0.315444 0.362082
H	4.158161 -0.028872 -1.351793
H	2.756169 0.643485 -1.407072
 19
 Electronic_Energy: -873.645228297  Gyration_radius:  2.37330315838
 C	-0.279341 1.531094 0.956764
S	0.550177 0.021638 0.556458
O	-0.304309 -1.101232 0.917838
O	0.628644 0.120641 -1.034909
O	1.917602 0.033939 1.079774
H	0.376726 2.358377 0.686053
H	-1.225065 1.559804 0.393118
H	-0.457460 1.511292 2.032980
N	-2.952418 1.293738 -0.892768
H	-3.832248 1.768762 -0.722035
H	-3.106366 0.292115 -0.762351
H	-2.709959 1.442518 -1.866720
O	-2.895199 -1.630085 -0.152660
H	-2.869373 -2.436623 -0.671767
H	-2.017734 -1.546429 0.253354
O	3.227911 -0.351538 -1.345990
H	1.567765 -0.041176 -1.326669
H	3.878187 0.235559 -1.739557
H	3.338474 -0.306936 -0.383368
 19
 Electronic_Energy: -873.645908951  Gyration_radius:  2.3867353945
 C	0.156546 0.809308 1.525744
S	-0.542374 -0.371010 0.407585
O	-0.664243 0.461994 -0.947576
O	0.417094 -1.441449 0.182176
O	-1.892648 -0.731260 0.843185
H	0.338137 0.282035 2.463615
H	1.093243 1.185268 1.085895
H	-0.571020 1.609251 1.666482
N	2.845114 1.734062 -0.076094
H	3.112262 0.810860 -0.422318
H	3.662139 2.155064 0.352931
H	2.594698 2.302999 -0.877992
O	3.087570 -1.184924 -0.789534
H	3.175046 -1.668258 -1.613738
H	2.191901 -1.369960 -0.465363
O	-3.312875 0.711551 -1.054026
H	-3.375759 0.092849 -0.309300
H	-1.624180 0.656082 -1.131214
H	-3.852729 0.358395 -1.765966
 19
 Electronic_Energy: -873.648443810  Gyration_radius:  2.29978311191
 C	0.033181 -1.477496 1.127290
S	-0.492691 -0.581475 -0.310395
O	0.502807 -0.711037 -1.353576
O	-1.891409 -0.906055 -0.596451
O	-0.452391 0.944264 0.197563
H	-0.644443 -1.240728 1.947723
H	-0.027344 -2.536793 0.871969
H	1.070309 -1.189981 1.332851
N	2.481852 1.979014 -0.177105
H	1.471335 1.967417 -0.065147
H	2.680879 2.109776 -1.163205
H	2.856275 2.774694 0.327747
O	3.053894 -0.694079 0.602255
H	2.935605 -1.134498 -0.244453
H	2.960896 0.260142 0.388949
O	-3.064215 1.313582 0.574669
H	-3.216126 0.488422 0.086914
H	-1.377024 1.245678 0.412052
H	-3.588841 1.997949 0.151240
 19
 Electronic_Energy: -873.644197487  Gyration_radius:  3.01397032538
 S	-1.255121 -0.684252 -0.098455
O	-0.481545 -0.514695 1.271681
O	-0.373635 -0.305346 -1.212805
H	-0.178636 0.453444 1.394728
O	-2.576171 -0.035260 -0.034442
C	-1.452445 -2.449272 -0.083869
H	-0.466122 -2.911544 -0.076223
H	-2.026736 -2.723343 0.800638
H	-1.996158 -2.709876 -0.992427
N	-0.442595 2.751121 -1.018706
H	0.155529 3.330968 -1.597666
H	-1.378199 3.144329 -1.045807
H	-0.487146 1.821840 -1.438887
H	0.038761 2.365991 0.590815
O	0.261033 1.939362 1.471548
H	1.198396 2.080454 1.625450
O	6.335768 -0.723772 -0.265540
H	5.448224 -0.995709 -0.511998
H	6.263264 -0.353052 0.617270
 19
 Electronic_Energy: -873.646485978  Gyration_radius:  2.49074315877
 C	-0.317933 0.945812 -0.153487
S	0.639684 -0.541912 -0.062742
O	-0.240924 -1.667715 0.192808
O	1.550486 -0.575823 -1.207019
O	1.505958 -0.328120 1.259831
H	0.378351 1.780147 -0.174790
H	-0.910152 0.909247 -1.067762
H	-0.981236 1.019615 0.708562
N	-3.327955 -0.961838 -0.034116
H	-2.346048 -1.235144 -0.045805
H	-3.757423 -1.331261 -0.876115
H	-3.755050 -1.435357 0.755736
H	-3.375348 0.941241 0.023747
O	-3.186727 1.898901 0.011671
H	-3.973636 2.342122 0.334279
O	3.361293 1.226164 0.021041
H	3.144318 0.799337 -0.822067
H	2.306079 0.212328 1.034763
H	4.317798 1.299052 0.066412
 19
 Electronic_Energy: -873.647612365  Gyration_radius:  2.36219054034
 C	0.438849 0.480617 1.462804
S	-0.361867 0.088598 -0.077550
O	0.566660 0.363993 -1.164117
O	-0.934676 -1.254813 0.009806
O	-1.540792 1.140156 -0.135579
H	-0.291358 0.429751 2.270736
H	1.225948 -0.263341 1.595184
H	0.878303 1.472573 1.380169
N	-3.804604 -0.218702 -0.049626
H	-2.453320 0.679929 -0.104568
H	-3.630832 -0.965985 -0.715360
H	-3.884145 -0.650056 0.864882
H	-4.687880 0.223609 -0.278461
O	3.293351 1.236833 -0.113453
H	2.619309 1.560331 -0.718112
O	2.582744 -1.648849 0.061092
H	1.884313 -1.898284 -0.554633
H	3.261254 -2.326369 -0.001650
H	3.129123 0.268932 -0.188829
 19
 Electronic_Energy: -873.646291734  Gyration_radius:  2.30464324287
 C	-0.239480 1.736601 0.500176
S	0.394404 0.337480 -0.376780
O	1.894965 0.759006 -0.705307
O	0.445169 -0.817523 0.535223
O	-0.318334 0.185552 -1.630777
H	-1.286518 1.499683 0.745832
H	0.362419 1.876799 1.398489
H	-0.169099 2.601215 -0.160376
N	-3.264070 0.570777 0.972100
H	-3.629623 0.410965 1.905126
H	-3.082337 -0.342671 0.550707
H	-4.002345 1.013087 0.434250
O	-2.164234 -1.954788 -0.398614
H	-1.908539 -1.540157 -1.230787
H	-1.343446 -1.954237 0.110417
O	3.183069 -0.788783 1.025094
H	3.834615 -1.448139 0.772166
H	2.522025 0.256708 -0.114347
H	2.352683 -1.255699 1.206294
 19
 Electronic_Energy: -873.646291734  Gyration_radius:  2.30464380551
 C	-0.239485 1.736602 0.500169
S	0.394405 0.337479 -0.376780
O	1.894966 0.759008 -0.705303
O	0.445170 -0.817520 0.535227
O	-0.318329 0.185546 -1.630778
H	-1.286523 1.499682 0.745824
H	0.362411 1.876805 1.398483
H	-0.169104 2.601214 -0.160386
N	-3.264074 0.570775 0.972101
H	-3.629618 0.410959 1.905131
H	-3.082341 -0.342670 0.550704
H	-4.002355 1.013084 0.434259
O	-2.164234 -1.954785 -0.398618
H	-1.908533 -1.540152 -1.230788
H	-1.343449 -1.954239 0.110418
O	3.183070 -0.788782 1.025095
H	2.352684 -1.255698 1.206296
H	3.834616 -1.448138 0.772167
H	2.522026 0.256710 -0.114344
 19
 Electronic_Energy: -873.645390445  Gyration_radius:  2.40392716305
 C	-0.277810 1.582159 0.812037
S	0.470349 0.060280 0.313804
O	0.739610 0.080169 -1.125618
O	1.868922 0.121873 1.080296
O	-0.301500 -1.049896 0.856575
H	-0.362490 1.570478 1.899050
H	0.358355 2.399774 0.473482
H	-1.268346 1.612919 0.330857
N	-3.094702 1.237175 -0.798935
H	-3.959027 1.705061 -0.547760
H	-3.222176 0.236679 -0.635053
H	-2.956380 1.369605 -1.795427
O	-2.944682 -1.678388 -0.014608
H	-2.936311 -2.486154 -0.532427
H	-2.044335 -1.574874 0.332231
O	3.473695 -0.430479 -0.970372
H	4.185601 0.119475 -1.306771
H	2.603486 -0.086877 0.440369
H	2.717446 -0.329954 -1.569265
 19
 Electronic_Energy: -873.645694480  Gyration_radius:  2.40738945264
 S	-1.307453 -0.051774 -0.037156
O	-2.931025 -0.138211 -0.122171
O	-0.768693 -0.685297 -1.225190
H	-3.240321 -0.635643 0.648359
O	-0.937417 -0.562341 1.278214
C	-1.065199 1.696879 -0.128419
H	-1.467814 2.039571 -1.081714
H	-1.588472 2.154333 0.711009
H	0.017329 1.875630 -0.064352
N	1.594486 -2.174531 0.173324
H	0.959071 -2.147494 -0.620524
H	1.036782 -1.909146 0.981848
H	1.903975 -3.131378 0.305358
H	2.840792 -0.924964 -0.048005
O	3.458457 -0.155137 -0.158356
H	3.896894 -0.273535 -1.003944
O	2.026795 2.149709 0.155063
H	2.562372 1.338048 0.019028
H	2.443489 2.613614 0.884207
 19
 Electronic_Energy: -873.647594544  Gyration_radius:  2.62704492956
 C	0.624249 -1.708244 -0.183513
S	1.665574 -0.276709 -0.065594
O	3.033171 -0.676916 0.176320
O	1.359720 0.614888 -1.190036
O	1.140244 0.428482 1.275580
H	-0.415818 -1.367038 -0.207241
H	0.903902 -2.225959 -1.102126
H	0.822335 -2.332884 0.687570
N	-4.933884 -0.601722 -0.023347
H	-5.546514 0.205008 -0.077620
H	-3.066716 -0.219813 0.051552
H	-5.183776 -1.123912 0.809949
H	-5.125940 -1.190275 -0.827154
O	-2.097773 -0.106737 0.106317
H	-1.912179 0.836948 0.029229
O	-0.493684 2.249799 -0.041945
H	0.083087 1.960346 -0.772948
H	0.430086 1.072746 1.051879
H	-0.379376 3.197561 0.061025
 19
 Electronic_Energy: -873.647388081  Gyration_radius:  2.30475234298
 C	-0.060375 -1.468322 1.115849
S	0.501985 -0.592322 -0.325556
O	0.455662 0.922518 0.173899
O	1.903688 -0.918469 -0.596701
O	-0.446469 -0.742925 -1.409631
H	-0.003939 -2.529473 0.875626
H	0.614506 -1.231915 1.937110
H	-1.097798 -1.177979 1.324965
N	-2.410852 2.012232 -0.248208
H	-2.659923 2.176873 -1.217551
H	-1.399229 1.945834 -0.190321
H	-2.703043 2.827284 0.280684
O	-3.106664 -0.670777 0.689892
H	-3.008798 0.260464 0.417178
H	-3.088391 -1.166130 -0.129857
O	3.004869 1.327301 0.657509
H	3.223820 0.501814 0.199315
H	3.457070 2.049444 0.214427
H	1.383501 1.204063 0.419944
 19
 Electronic_Energy: -873.645715881  Gyration_radius:  2.41149908966
 S	1.313889 -0.047903 0.008738
O	2.940969 -0.096443 -0.020557
O	0.874024 -0.508029 1.311707
H	3.205047 -0.741267 -0.692362
O	0.861569 -0.751893 -1.186870
C	1.044344 1.692855 -0.134686
H	1.571503 2.176299 0.688324
H	1.431942 2.018615 -1.099498
H	-0.039292 1.860384 -0.057638
N	-1.588393 -2.172713 0.191864
H	-2.838365 -0.935501 -0.069994
H	-1.056723 -1.895035 1.013758
H	-1.896202 -3.129835 0.326106
H	-0.928812 -2.152203 -0.582233
O	-3.459426 -0.171067 -0.197657
H	-3.901984 -0.311602 -1.037587
O	-2.051610 2.151062 0.097483
H	-2.460594 2.605165 0.837200
H	-2.580269 1.334257 -0.033657
 19
 Electronic_Energy: -873.645714734  Gyration_radius:  2.41101381854
 S	1.313190 0.047892 -0.008973
O	2.940141 0.099430 0.020498
O	0.872836 0.509544 -1.311154
H	3.203078 0.740606 0.696247
O	0.859650 0.748918 1.187994
C	1.046040 -1.693439 0.131799
H	1.572260 -2.174945 -0.692941
H	1.435582 -2.020416 1.095434
H	-0.037596 -1.862056 0.056599
N	-1.588451 2.173922 -0.190089
H	-1.063361 1.903591 -1.018597
H	-2.837856 0.935668 0.068513
H	-0.923637 2.141628 0.579152
H	-1.893262 3.133726 -0.311155
O	-2.049951 -2.152098 -0.095144
H	-2.458576 -2.606187 -0.834986
O	-3.457900 0.170252 0.194997
H	-3.904636 0.311837 1.032519
H	-2.578324 -1.334911 0.035077
 19
 Electronic_Energy: -873.647661023  Gyration_radius:  2.38788893678
 C	-1.230041 -1.214599 -1.390797
S	-1.231273 -0.270923 0.117970
O	-2.280044 -0.770523 0.980771
O	0.143508 -0.218908 0.635456
O	-1.593419 1.169557 -0.402383
H	-0.444468 -0.843166 -2.047730
H	-1.040854 -2.262380 -1.149333
H	-2.210615 -1.102531 -1.852936
N	0.391497 2.772915 0.114655
H	-0.814313 1.826357 -0.248560
H	0.721519 2.474358 1.027807
H	1.151281 2.655827 -0.550197
H	0.153687 3.757908 0.164241
O	3.578245 0.445974 -0.348971
H	2.850505 0.962696 0.001757
O	2.244818 -1.972006 0.258714
H	3.302012 -0.473563 -0.201276
H	2.481591 -2.531457 1.004613
H	1.444937 -1.484841 0.517596
 19
 Electronic_Energy: -873.645085428  Gyration_radius:  2.69221537637
 C	-0.056896 1.484617 1.160868
S	0.817500 0.671274 -0.156487
O	0.857884 1.556048 -1.303941
O	2.250179 0.508891 0.479124
O	0.253499 -0.676798 -0.331590
H	-0.127877 0.803706 2.010602
H	0.502791 2.379033 1.430886
H	-1.042454 1.736383 0.770876
N	3.010211 -1.933249 0.045428
H	3.671733 -2.041221 -0.717004
H	2.600378 -0.457601 0.334637
H	2.125472 -2.346417 -0.243078
H	3.361990 -2.452728 0.843692
O	-4.972375 -0.130120 -0.070092
H	-4.720274 0.736893 -0.389255
O	-2.429012 -1.411262 0.069835
H	-1.660072 -1.219531 -0.485643
H	-2.062895 -1.401760 0.959501
H	-4.140286 -0.626176 -0.041312
 19
 Electronic_Energy: -873.645814559  Gyration_radius:  2.30923834197
 C	0.259666 1.704694 0.577576
S	-0.505344 0.478389 -0.444155
O	-0.475435 -0.823482 0.494433
O	-1.907174 0.828587 -0.673439
O	0.350557 0.201093 -1.584660
H	0.294099 2.621668 -0.013115
H	-0.360589 1.841180 1.463899
H	1.273015 1.358494 0.831859
N	3.252389 0.460560 1.085063
H	3.092604 -0.397744 0.553389
H	3.571657 0.195335 2.010997
H	4.014899 0.959245 0.638103
O	2.198033 -1.871897 -0.603341
H	1.454317 -2.121407 -0.045009
H	1.793838 -1.283202 -1.255248
O	-3.056728 -0.986313 1.084590
H	-3.610948 -1.743601 0.878368
H	-1.397774 -1.016008 0.822442
H	-3.238364 -0.304165 0.419237
 19
 Electronic_Energy: -873.645544862  Gyration_radius:  2.30250528732
 C	-0.450808 -1.804136 -0.467358
S	0.382366 -0.423194 0.253693
O	-0.204844 -0.120672 1.547295
O	1.852827 -1.006845 0.447470
O	0.465425 0.675029 -0.724255
H	0.041612 -2.046600 -1.408793
H	-0.388082 -2.633854 0.237370
H	-1.493799 -1.485723 -0.621057
N	-3.399680 -0.398664 -0.689371
H	-3.090198 0.521480 -0.368726
H	-4.088889 -0.735879 -0.025041
H	-3.877480 -0.270480 -1.575350
O	-1.941976 2.100156 0.354529
H	-1.181044 1.994875 -0.230810
H	-1.637130 1.709802 1.182140
O	3.235964 1.016510 -0.567481
H	2.519591 -0.332912 0.137489
H	3.897293 0.975199 -1.262784
H	2.423703 1.377241 -0.954246
 19
 Electronic_Energy: -873.644115819  Gyration_radius:  2.43541689638
 S	1.428263 -0.084884 -0.060822
O	2.494613 0.777055 0.813214
O	0.762979 -0.990071 0.860709
H	3.363045 0.675659 0.398239
O	2.154614 -0.617513 -1.203458
C	0.298379 1.178354 -0.566084
H	-0.127191 1.656772 0.317950
H	0.839564 1.888636 -1.190388
H	-0.502533 0.686460 -1.124822
N	-1.964698 -2.269913 0.513421
H	-1.014650 -1.973056 0.738932
H	-2.544546 -0.921782 -0.468485
H	-1.903826 -3.180067 0.068935
H	-2.465047 -2.389241 1.388152
O	-2.358115 2.175565 0.620409
H	-3.122139 2.429254 1.141249
O	-2.726533 -0.076371 -0.959727
H	-2.631859 1.415445 0.073419
H	-3.400860 -0.259989 -1.616646
 19
 Electronic_Energy: -873.646300463  Gyration_radius:  2.19478890139
 S	-1.110913 -0.133413 0.031178
O	-2.643340 0.352402 -0.186143
O	-0.423562 0.093093 -1.238761
H	-2.734824 0.665206 -1.097684
O	-1.149960 -1.471083 0.586982
C	-0.553648 1.005913 1.266201
H	-0.543794 2.007420 0.836197
H	-1.230658 0.924790 2.116700
H	0.464891 0.703151 1.527495
N	1.734868 -2.085703 -0.551482
H	0.941186 -2.487208 -0.057973
H	2.351934 -2.840171 -0.831763
H	1.359293 -1.652415 -1.390954
H	2.355015 -0.725603 0.424851
O	2.509709 0.116812 0.926040
H	3.377491 0.055180 1.330493
O	1.638779 2.250646 -0.783410
H	2.087116 1.616474 -0.199810
H	1.071752 1.697262 -1.330910
 19
 Electronic_Energy: -873.646300474  Gyration_radius:  2.194744414
 S	-1.110913 0.133389 0.031197
O	-2.643385 -0.352165 -0.186375
O	-1.149914 1.470971 0.587196
H	-2.734550 -0.665762 -1.097676
O	-0.423460 -0.093019 -1.238708
C	-0.553809 -1.006134 1.266111
H	-1.230838 -0.925020 2.116595
H	-0.544067 -2.007604 0.836014
H	0.464761 -0.703517 1.527447
N	1.734961 2.085443 -0.551660
H	2.354908 0.725609 0.425244
H	0.941080 2.486917 -0.058443
H	2.351943 2.839968 -0.831971
H	1.359671 1.651901 -1.391136
O	2.509436 -0.116811 0.926465
H	3.376864 -0.054972 1.331651
O	1.639044 -2.250238 -0.783725
H	1.071892 -1.696664 -1.330907
H	2.087308 -1.616287 -0.199839
 19
 Electronic_Energy: -873.644011084  Gyration_radius:  2.43902057143
 S	1.473798 -0.059566 0.122896
O	2.018116 0.658586 -1.235761
O	0.803060 0.970207 0.897323
H	2.961564 0.457612 -1.313934
O	2.598972 -0.781366 0.692827
C	0.274247 -1.176322 -0.541871
H	-0.465891 -0.602272 -1.103528
H	0.794415 -1.895337 -1.174101
H	-0.222712 -1.673753 0.295109
N	-1.908270 2.271115 0.514157
H	-1.822716 3.187251 0.086275
H	-2.401002 2.389988 1.393373
H	-2.535683 0.958503 -0.485625
H	-0.966001 1.944347 0.731804
O	-2.745041 0.124548 -0.985188
H	-3.427676 0.331522 -1.626289
O	-2.418031 -2.133049 0.590113
H	-3.159307 -2.326253 1.166771
H	-2.679952 -1.369834 0.041422
 19
 Electronic_Energy: -873.645197774  Gyration_radius:  2.51139774569
 C	0.339898 0.230318 -1.553912
S	0.467246 -0.479038 0.084934
O	1.326990 -1.649381 0.001430
O	1.215235 0.663682 0.888609
O	-0.864292 -0.586082 0.666929
H	-0.088467 1.230172 -1.465859
H	1.355766 0.233224 -1.963357
H	-0.309071 -0.423939 -2.137532
N	3.772314 0.637860 0.011002
H	3.936552 1.175128 -0.832541
H	3.959618 -0.339740 -0.198403
H	4.449515 0.941628 0.704271
H	2.203322 0.668442 0.616128
O	-4.227808 -0.619546 -0.090504
H	-3.582192 -1.212055 0.305855
O	-2.389239 1.681993 0.022171
H	-1.864450 1.037159 0.523629
H	-3.771203 0.237178 -0.213058
H	-2.698001 2.345158 0.639291
 19
 Electronic_Energy: -873.645081709  Gyration_radius:  2.45035065142
 S	1.365256 -0.055263 0.013293
O	2.992333 -0.046546 0.019825
O	0.925085 -0.673669 1.249285
H	3.292977 -0.531466 -0.762560
O	0.958421 -0.632380 -1.262496
C	1.023531 1.679278 0.061873
H	1.472004 2.080343 0.971341
H	1.456615 2.135056 -0.828797
H	-0.069094 1.798826 0.076438
N	-1.611138 -2.123734 0.061101
H	-1.114313 -2.048424 -0.823320
H	-1.875396 -3.095445 0.182873
H	-0.937249 -1.885716 0.785437
H	-2.921049 -0.934571 -0.063532
O	-3.582692 -0.200746 -0.161731
H	-4.233803 -0.326316 0.533750
O	-2.113629 2.101787 0.077597
H	-2.548235 2.796188 -0.421813
H	-2.665917 1.298637 -0.041290
 19
 Electronic_Energy: -873.644178618  Gyration_radius:  2.43983818888
 S	-0.893055 -0.775163 0.750451
O	-0.093947 -1.092910 -0.640666
O	-2.255783 -1.255639 0.471791
H	0.884483 -1.081318 -0.481903
O	-0.941518 0.856126 0.660575
C	3.377442 -0.032783 -0.566407
H	4.362328 -0.122435 -0.096900
H	2.868825 0.850813 -0.177545
H	3.491741 0.057382 -1.652069
N	-2.615319 1.143459 -1.387435
H	-3.095109 0.267569 -1.184343
H	-3.303030 1.884206 -1.469501
H	-1.555186 1.115564 -0.117606
H	-2.142581 1.040571 -2.279616
O	2.560725 -1.159553 -0.229632
H	2.976631 -1.969596 -0.535890
O	1.447262 2.373163 0.614172
H	0.606847 1.888534 0.670648
H	1.502611 2.894303 1.418080
 19
 Electronic_Energy: -873.645755634  Gyration_radius:  2.35436257865
 C	-0.367905 1.644782 -0.704974
S	0.708320 0.622371 0.271255
O	0.134138 -0.765755 0.229397
O	2.021785 0.603443 -0.507647
O	0.837885 1.191295 1.600611
H	0.053489 2.650279 -0.706663
H	-0.397483 1.236050 -1.715526
H	-1.365601 1.626934 -0.261706
N	2.432196 -1.838648 -0.719473
H	2.440511 -0.679167 -0.710623
H	2.571480 -2.260311 -1.632168
H	3.085332 -2.231024 -0.046857
H	1.462117 -1.948800 -0.388239
O	-3.465449 0.278436 -1.000229
H	-3.115321 -0.153672 -1.781370
O	-2.468286 -1.455393 1.004606
H	-1.525005 -1.275305 0.836423
H	-3.260282 -0.329024 -0.272833
H	-2.580898 -2.408245 0.991724
 19
 Electronic_Energy: -873.645947212  Gyration_radius:  2.19903801022
 S	1.104900 0.083062 -0.002199
O	2.613208 -0.464159 -0.248151
O	0.354360 -0.086568 -1.235129
H	3.212830 0.296038 -0.238064
O	1.228136 1.422041 0.562691
C	0.545093 -1.070270 1.216242
H	0.534989 -2.064127 0.768018
H	1.215504 -1.006824 2.072604
H	-0.476111 -0.770161 1.471037
N	-1.675350 2.160586 -0.496197
H	-2.316062 0.798651 0.464096
H	-1.348682 1.726468 -1.355425
H	-2.263428 2.949852 -0.740340
H	-0.847461 2.511362 -0.020568
O	-2.483429 -0.049989 0.950215
H	-3.343845 0.022978 1.368289
O	-1.748781 -2.224048 -0.782030
H	-2.142601 -1.548149 -0.206450
H	-1.154601 -1.725778 -1.352862
 19
 Electronic_Energy: -873.644467406  Gyration_radius:  2.3859824207
 S	1.375056 0.110660 -0.069808
O	2.527306 -0.792208 0.633886
O	2.033162 0.924994 -1.066262
H	2.316417 -0.870548 1.575119
O	0.630144 0.738076 1.019759
C	0.373592 -1.117544 -0.859289
H	1.001293 -1.645442 -1.576991
H	-0.041733 -1.784541 -0.100974
H	-0.445833 -0.591833 -1.356164
N	-1.925633 2.276166 0.505353
H	-2.469073 2.539767 1.320608
H	-1.029683 1.910718 0.830260
H	-2.532464 0.888211 -0.407522
H	-1.736095 3.121658 -0.023000
O	-2.720166 0.028176 -0.869211
H	-3.470089 0.168252 -1.450640
O	-2.112825 -2.249436 0.599470
H	-2.767086 -2.459880 1.268129
H	-2.449638 -1.471623 0.115232
 19
 Electronic_Energy: -873.645228856  Gyration_radius:  2.30831002151
 S	1.368644 0.229228 0.064517
O	0.772004 -0.154911 -1.409125
O	0.459259 1.211826 0.618717
H	1.510293 -0.200118 -2.033097
O	2.772920 0.544683 -0.130854
C	1.191462 -1.304808 0.933414
H	0.148798 -1.639558 0.870588
H	1.867973 -2.026838 0.475782
H	1.484257 -1.106737 1.965683
N	-2.534730 1.889539 0.606736
H	-2.985868 2.779408 0.426890
H	-1.537014 2.046830 0.729469
H	-2.892834 1.527082 1.484235
H	-2.491047 0.575648 -0.650251
O	-2.286008 -0.198891 -1.226279
H	-1.404227 -0.024018 -1.574044
O	-1.798791 -2.208346 0.547151
H	-2.285310 -3.010557 0.348005
H	-2.074060 -1.541610 -0.120041
 19
 Electronic_Energy: -873.644420320  Gyration_radius:  2.43526882202
 S	-1.339288 0.118199 0.079326
O	-2.904807 0.559719 0.033082
O	-1.032455 -0.355447 1.413518
H	-2.940850 1.525688 -0.019844
O	-0.587568 1.244329 -0.470291
C	-1.373464 -1.238685 -1.055605
H	-2.126749 -1.944852 -0.705416
H	-1.615729 -0.852575 -2.044936
H	-0.372055 -1.682673 -1.004558
N	2.373855 2.012549 0.003489
H	2.650677 2.658671 -0.728449
H	2.436739 2.507103 0.887303
H	1.392031 1.780711 -0.147150
O	1.324309 -2.078388 0.178292
H	1.027437 -1.811717 1.053417
H	2.165884 -1.603860 0.029191
O	3.555146 -0.493514 -0.212328
H	4.369290 -0.571908 0.288730
H	3.228727 0.434894 -0.106479
 19
 Electronic_Energy: -873.646825511  Gyration_radius:  2.42201373791
 C	-0.278824 -1.723389 -0.337314
S	0.580144 -0.174478 -0.472639
O	-0.295291 0.810879 -1.097721
O	0.791266 0.229621 1.057401
O	1.913577 -0.385133 -1.052956
H	0.394792 -2.418713 0.166156
H	-1.202364 -1.562009 0.231022
H	-0.506375 -2.069429 -1.345810
N	-3.075130 1.577731 -0.108773
H	-2.200480 1.541313 -0.619714
H	-3.828464 1.716232 -0.773396
H	-3.136156 -0.066469 0.650394
H	-3.046175 2.377619 0.512371
O	-3.059189 -1.069277 0.934509
H	-3.610815 -1.141156 1.713157
O	3.409391 0.604252 1.080507
H	1.747514 0.431841 1.211626
H	3.440489 0.266868 0.173648
H	3.786558 1.489028 1.054135
 19
 Electronic_Energy: -873.646331258  Gyration_radius:  2.25407215005
 S	1.234040 -0.041695 0.111402
O	2.854941 -0.078629 0.204295
O	0.719913 0.377049 1.399770
H	3.140255 -0.994816 0.073870
O	0.828390 -1.325573 -0.450493
C	1.006438 1.256735 -1.069820
H	1.470503 2.158349 -0.669625
H	1.471708 0.950469 -2.006296
H	-0.077287 1.384112 -1.182455
N	-2.413257 0.319487 1.541179
H	-2.365170 1.042253 -0.064521
H	-2.532611 -0.646812 1.235154
H	-1.476225 0.397805 1.929152
H	-3.084671 0.520256 2.273419
O	-2.171563 1.157033 -1.035707
H	-2.887465 1.673315 -1.412087
O	-2.127153 -1.733953 -0.688146
H	-2.208832 -0.864588 -1.108970
H	-1.176889 -1.897452 -0.657148
 19
 Electronic_Energy: -873.645472189  Gyration_radius:  2.30555080728
 S	1.376989 -0.197095 -0.072539
O	0.659684 -0.030881 1.390908
O	0.548334 -1.105587 -0.838682
H	1.342124 -0.135567 2.069348
O	2.769288 -0.514055 0.195494
C	1.219860 1.441734 -0.726821
H	0.161676 1.730456 -0.727177
H	1.819546 2.108963 -0.107873
H	1.615565 1.400855 -1.743053
N	-2.415751 -1.929390 -0.621376
H	-2.493876 -0.618571 0.629497
H	-2.673637 -2.879115 -0.377032
H	-2.930787 -1.671149 -1.456486
H	-1.424118 -1.913000 -0.851391
O	-2.364418 0.171496 1.209431
H	-1.491965 0.048122 1.599665
O	-1.837104 2.167804 -0.554559
H	-2.427001 2.921131 -0.490173
H	-2.144513 1.506494 0.105125
 19
 Electronic_Energy: -873.646085136  Gyration_radius:  2.25521147436
 S	-1.236153 0.101687 -0.033262
O	-2.859491 0.148324 -0.063357
O	-0.768723 1.009404 0.998778
H	-3.132459 0.718910 -0.796896
O	-0.782650 0.289491 -1.405314
C	-1.007485 -1.571325 0.493563
H	-1.491294 -1.685755 1.463721
H	-1.449887 -2.228169 -0.254607
H	0.076377 -1.722456 0.569301
N	2.352460 0.311418 -1.584205
H	2.996526 0.417787 -2.359544
H	1.402723 0.416031 -1.933348
H	2.337885 -1.001232 -0.405435
H	2.510375 1.064450 -0.913272
O	2.171514 -1.495620 0.443675
H	2.885577 -2.127070 0.553597
O	2.201453 1.294198 1.282284
H	1.257290 1.474134 1.364032
H	2.266204 0.328026 1.324180
 19
 Electronic_Energy: -873.646085136  Gyration_radius:  2.25521180658
 S	-1.236154 0.101688 -0.033260
O	-2.859491 0.148327 -0.063347
O	-0.768718 1.009385 0.998795
H	-3.132462 0.718930 -0.796874
O	-0.782656 0.289517 -1.405311
C	-1.007485 -1.571335 0.493533
H	-1.491290 -1.685782 1.463690
H	-1.449892 -2.228164 -0.254648
H	0.076377 -1.722468 0.569262
N	2.352457 0.311460 -1.584198
H	2.996523 0.417850 -2.359534
H	2.337884 -1.001222 -0.405463
H	2.510372 1.064474 -0.913245
H	1.402720 0.416082 -1.933339
O	2.171514 -1.495632 0.443634
H	2.885575 -2.127087 0.553537
O	2.201457 1.294163 1.282318
H	1.257294 1.474096 1.364068
H	2.266208 0.327990 1.324188
 19
 Electronic_Energy: -873.645495778  Gyration_radius:  2.30721118812
 S	1.376187 -0.199282 -0.073611
O	0.675969 -0.014770 1.395990
O	0.538514 -1.117101 -0.818780
H	1.365143 -0.118221 2.067844
O	2.771422 -0.513160 0.182063
C	1.210405 1.431415 -0.745424
H	0.152632 1.722312 -0.732346
H	1.820377 2.105295 -0.143821
H	1.589938 1.378054 -1.767191
N	-2.428394 -1.937473 -0.612691
H	-2.680496 -2.887102 -0.362064
H	-1.440209 -1.919756 -0.856812
H	-2.956702 -1.682370 -1.440441
H	-2.485523 -0.619995 0.633287
O	-2.345716 0.174050 1.205076
H	-1.473655 0.047119 1.594799
O	-1.846996 2.179617 -0.557784
H	-2.382231 2.960649 -0.405258
H	-2.137477 1.507248 0.098629
 19
 Electronic_Energy: -873.648257388  Gyration_radius:  2.79337788799
 C	2.934768 1.276983 -0.000548
S	1.837979 -0.132989 -0.010623
O	0.950248 0.059909 -1.195312
O	2.664854 -1.335441 -0.061564
O	1.027351 0.001808 1.229286
H	3.581614 1.198024 0.875065
H	3.525127 1.237767 -0.912773
H	2.351669 2.201857 0.040565
N	-1.324146 -0.185487 0.074803
H	-1.915535 -1.029143 0.053487
H	-0.646454 -0.137349 -0.731639
H	-1.938568 0.612175 0.097178
H	-0.649797 -0.181219 0.869215
O	-3.877358 1.471845 -0.020205
H	-4.045959 2.044179 -0.785864
H	-4.163624 1.983754 0.757295
O	-3.891753 -1.396883 -0.000181
H	-4.549469 -2.047217 -0.157894
H	-4.282973 -0.528383 -0.071202
 19
 Electronic_Energy: -873.644096898  Gyration_radius:  2.54532895456
 S	1.592331 0.167132 0.099826
O	1.464044 -0.231871 -1.474100
O	0.616652 1.210244 0.351097
H	2.344871 -0.156886 -1.869260
O	3.004013 0.423020 0.349162
C	1.076103 -1.333375 0.881384
H	0.084597 -1.610990 0.500392
H	1.822051 -2.099165 0.665734
H	1.039683 -1.124332 1.951976
N	-2.284303 2.104358 -0.094555
H	-1.316901 1.800385 0.015536
H	-2.444645 2.848468 0.577333
H	-2.372646 2.513299 -1.020697
O	-1.755375 -2.126169 -0.206627
H	-1.932257 -2.554418 -1.047381
H	-2.492011 -1.492578 -0.070848
O	-3.720755 -0.261318 0.117131
H	-4.271418 -0.264381 0.903870
H	-3.273756 0.624980 0.076412
 19
 Electronic_Energy: -873.644131435  Gyration_radius:  2.32497267583
 S	-0.412640 -0.515900 -0.287887
O	0.147842 -0.374819 1.205376
O	-1.719459 -1.144593 -0.185830
H	1.129105 -0.490146 1.197230
O	0.620144 -1.168900 -1.096363
C	-0.591554 1.166993 -0.806344
H	-1.356706 1.626062 -0.176522
H	0.389102 1.645351 -0.701264
H	-0.922171 1.138460 -1.845882
N	2.540796 2.057359 -0.044978
H	2.566078 2.672504 0.761386
H	3.111806 2.479921 -0.769102
H	2.975395 1.177059 0.221698
O	-3.540336 0.960219 0.540107
H	-3.168045 0.085872 0.353359
H	-4.039876 0.868351 1.354152
O	2.755390 -0.947353 0.610207
H	2.353246 -1.254921 -0.221541
H	3.219406 -1.694023 0.997608
 19
 Electronic_Energy: -873.644131435  Gyration_radius:  2.32497172834
 C	0.591553 1.166993 -0.806349
S	0.412640 -0.515900 -0.287890
O	-0.620146 -1.168900 -1.096362
O	1.719460 -1.144592 -0.185838
O	-0.147837 -0.374817 1.205374
H	1.356706 1.626062 -0.176529
H	0.922167 1.138459 -1.845889
H	-0.389103 1.645351 -0.701268
N	-2.540797 2.057358 -0.044980
H	-2.566077 2.672507 0.761381
H	-2.975391 1.177058 0.221703
H	-3.111812 2.479914 -0.769104
O	3.540331 0.960220 0.540115
H	4.039852 0.868352 1.354173
H	3.168043 0.085874 0.353360
O	-2.755385 -0.947354 0.610217
H	-2.353246 -1.254923 -0.221533
H	-3.219401 -1.694024 0.997620
H	-1.129099 -0.490148 1.197233
 19
 Electronic_Energy: -873.644512393  Gyration_radius:  2.27479413844
 S	1.181361 0.022566 -0.100532
O	2.804187 -0.019290 -0.132498
O	0.691077 -1.208089 -0.704337
H	3.106174 0.517387 -0.880160
O	0.781504 1.297359 -0.682269
C	0.911984 -0.013144 1.643896
H	1.381427 -0.916088 2.035075
H	1.352950 0.885924 2.073290
H	-0.183030 -0.038960 1.769208
N	-2.276031 2.000160 -0.573533
H	-2.566512 2.953358 -0.386819
H	-1.286818 2.004489 -0.811388
H	-2.326882 0.693641 0.800319
H	-2.790821 1.668499 -1.382363
O	-2.157159 -0.078850 1.379179
H	-2.341512 -0.845918 0.815479
O	-2.059828 -2.036662 -0.703841
H	-1.116345 -1.849191 -0.824648
H	-2.148336 -2.992203 -0.697999
 19
 Electronic_Energy: -873.644512393  Gyration_radius:  2.27479539646
 S	1.181361 0.022568 -0.100532
O	2.804186 -0.019289 -0.132498
O	0.691076 -1.208087 -0.704337
H	3.106174 0.517376 -0.880168
O	0.781504 1.297360 -0.682269
C	0.911985 -0.013142 1.643896
H	1.381427 -0.916087 2.035074
H	1.352951 0.885925 2.073291
H	-0.183029 -0.038958 1.769208
N	-2.276035 2.000169 -0.573528
H	-2.566510 2.953368 -0.386808
H	-2.790828 1.668516 -1.382360
H	-1.286822 2.004494 -0.811385
H	-2.326884 0.693640 0.800318
O	-2.157156 -0.078854 1.379171
H	-2.341518 -0.845919 0.815469
O	-2.059826 -2.036675 -0.703838
H	-2.148324 -2.992217 -0.697990
H	-1.116344 -1.849195 -0.824642
 19
 Electronic_Energy: -873.644464337  Gyration_radius:  2.42144743657
 S	1.527301 0.092637 0.082358
O	2.333740 -0.777769 -1.032222
O	0.952212 1.237161 -0.600806
H	3.251438 -0.854791 -0.734614
O	2.438904 0.290083 1.197935
C	0.238816 -1.041849 0.513194
H	-0.334151 -1.290957 -0.382422
H	0.698588 -1.926320 0.953369
H	-0.415243 -0.539972 1.231180
N	-2.085258 1.621719 -0.730365
H	-2.519565 2.485490 -1.035855
H	-2.330016 0.888692 -1.393593
H	-1.074128 1.740987 -0.773381
H	-2.513576 0.816345 0.775174
O	-2.660389 0.078281 1.429171
H	-3.286997 0.385492 2.087051
O	-2.644049 -1.453647 -0.867289
H	-3.269053 -2.156544 -1.054715
H	-2.843543 -1.124412 0.029164
 19
 Electronic_Energy: -873.644132569  Gyration_radius:  2.27992976949
 S	1.159938 0.044234 -0.086966
O	2.773572 -0.133857 -0.070000
O	0.612529 -0.985714 -0.956142
H	3.162152 0.608908 -0.554856
O	0.901711 1.444650 -0.401195
C	0.774004 -0.322274 1.596801
H	1.121676 -1.334389 1.805701
H	1.276226 0.411890 2.226167
H	-0.323671 -0.250180 1.671038
N	-2.130947 2.202455 -0.515743
H	-2.568677 2.184424 -1.430276
H	-1.121654 2.195785 -0.646505
H	-2.386784 3.075332 -0.067130
H	-2.367800 0.686716 0.610367
O	-2.273686 -0.090037 1.199135
H	-2.428697 -0.867068 0.640773
O	-1.920203 -2.283643 -0.594600
H	-2.348825 -2.576026 -1.401650
H	-1.051734 -1.937865 -0.850365
 19
 Electronic_Energy: -873.644447416  Gyration_radius:  2.45494917825
 S	1.524922 -0.066063 -0.144460
O	0.972009 -0.416723 1.350031
O	0.712312 -0.836738 -1.066732
H	1.740960 -0.569114 1.917689
O	2.967342 -0.242054 -0.105296
C	1.107678 1.648681 -0.287578
H	0.033151 1.774295 -0.104068
H	1.706998 2.202328 0.435409
H	1.367303 1.943072 -1.305749
N	-1.788756 -2.140533 0.148046
H	-2.059877 -3.093918 -0.067887
H	-1.487020 -2.118780 1.117294
H	-0.972581 -1.904272 -0.414598
H	-2.985182 -0.844392 -0.092535
O	-3.560456 -0.040785 -0.186088
H	-3.993365 -0.108738 -1.040038
O	-1.960041 2.142115 0.207225
H	-2.556145 1.379648 0.044246
H	-2.367094 2.642007 0.917631
 19
 Electronic_Energy: -873.643211779  Gyration_radius:  2.29462273144
 C	0.607088 0.011061 1.476220
S	-0.176669 0.015492 -0.111520
O	-1.061971 -1.146451 -0.230719
O	-1.085917 1.325833 -0.068572
O	0.832471 0.222323 -1.141334
H	1.210749 0.918443 1.548414
H	-0.170043 -0.029687 2.239592
H	1.232345 -0.887826 1.481903
N	1.837925 -2.647728 0.015794
H	0.925036 -2.992752 -0.264384
H	2.451855 -3.443826 0.145519
H	2.198325 -2.092548 -0.754142
O	2.661336 2.114543 0.042336
H	2.613684 3.005721 -0.310649
H	2.198337 1.551812 -0.595203
O	-3.479137 0.173137 0.131828
H	-4.180112 0.290413 -0.514615
H	-3.053463 -0.678614 -0.053738
H	-2.042271 1.063643 0.025441
 19
 Electronic_Energy: -873.644451973  Gyration_radius:  2.42218963429
 S	-1.534235 -0.011785 -0.128183
O	-2.258769 0.339835 1.287063
O	-0.961008 1.221600 -0.635539
H	-3.186415 0.073731 1.214003
O	-2.505085 -0.746451 -0.923081
C	-0.234920 -1.078173 0.426191
H	0.375002 -0.545289 1.158739
H	-0.689048 -1.970617 0.856059
H	0.381532 -1.330415 -0.440671
N	2.074176 1.652573 -0.666565
H	2.342660 0.943726 -1.346693
H	2.498294 2.531894 -0.940475
H	1.061979 1.756095 -0.724548
H	2.490055 0.810652 0.822281
O	2.637006 0.056889 1.458033
H	3.256750 0.351625 2.128004
O	2.679852 -1.411928 -0.877399
H	3.311310 -2.107517 -1.070336
H	2.859962 -1.103875 0.030763
 19
 Electronic_Energy: -873.636551184  Gyration_radius:  4.86605703028
 C	-3.662671 -1.429947 1.124879
S	-2.749036 -0.547913 -0.122170
O	-1.935700 -1.502390 -0.851293
O	-3.669420 0.314886 -0.864090
O	-1.825955 0.368844 0.782764
H	-4.242269 -0.715076 1.707824
H	-4.317885 -2.129822 0.605151
H	-2.951750 -1.966718 1.752826
N	-2.118320 2.795462 -0.190110
H	-2.378817 3.550652 0.435225
H	-1.355181 3.117505 -0.776591
H	-1.879466 1.347811 0.461173
H	-2.912626 2.579406 -0.790030
O	7.884616 1.361495 0.460532
H	7.005014 1.676683 0.242454
O	8.138377 -1.375108 -0.363241
H	8.290196 -1.965770 0.379501
H	7.916070 0.439349 0.163064
H	8.880207 -1.497779 -0.961758
 19
 Electronic_Energy: -873.644132144  Gyration_radius:  2.27960849719
 S	-1.159879 -0.043954 -0.086678
O	-2.773096 0.138101 -0.074216
O	-0.610125 0.980403 -0.960672
H	-3.163441 -0.621087 -0.531354
O	-0.905150 -1.446895 -0.392277
C	-0.772391 0.330806 1.595042
H	-1.117752 1.344828 1.798427
H	-1.275971 -0.398646 2.228830
H	0.325072 0.256221 1.669419
N	2.127705 -2.203440 -0.515500
H	2.565018 -2.188540 -1.430343
H	1.118337 -2.194781 -0.646221
H	2.381250 -3.076409 -0.065684
O	1.921334 2.281436 -0.595809
H	2.351467 2.570330 -1.403327
H	1.053203 1.935050 -0.851875
O	2.274930 0.089179 1.198853
H	2.430408 0.865700 0.639888
H	2.367743 -0.687939 0.610313
 19
 Electronic_Energy: -873.644132250  Gyration_radius:  2.2796810955
 S	-1.159710 -0.043781 -0.086730
O	-2.772870 0.138951 -0.076368
O	-0.609098 0.981476 -0.958996
H	-3.163314 -0.624716 -0.525865
O	-0.905428 -1.446673 -0.393225
C	-0.772995 0.328767 1.595725
H	-1.117515 1.342888 1.800083
H	-1.277886 -0.400865 2.228260
H	0.324402 0.253436 1.670786
N	2.127913 -2.204010 -0.516330
H	1.118596 -2.197762 -0.646715
H	2.366370 -0.688099 0.609369
H	2.383998 -3.075766 -0.065697
H	2.565527 -2.187897 -1.430938
O	2.274112 0.088450 1.198670
H	2.430065 0.865495 0.640609
O	1.921199 2.282281 -0.594938
H	2.349980 2.579175 -1.400246
H	1.054386 1.934188 -0.853149
 19
 Electronic_Energy: -873.644630043  Gyration_radius:  2.4421185822
 S	-1.341679 -0.146473 0.061078
O	-2.880890 -0.670921 0.020617
O	-0.512276 -1.246137 -0.397903
H	-3.264026 -0.529727 0.898413
O	-1.133186 0.424927 1.384624
C	-1.376737 1.122675 -1.173506
H	-1.613908 0.657532 -2.130181
H	-2.129975 1.856089 -0.886445
H	-0.375239 1.566726 -1.156512
N	2.469716 -1.978464 -0.037083
H	1.480552 -1.758957 -0.157899
H	2.551209 -2.546188 0.799897
H	2.749593 -2.554488 -0.824233
H	3.276387 -0.373492 -0.043200
O	3.571390 0.569783 -0.102610
H	4.344629 0.666077 0.456675
O	1.251529 2.053141 0.134657
H	0.925913 1.809360 1.006388
H	2.121599 1.617487 0.045377
 19
 Electronic_Energy: -873.644155229  Gyration_radius:  2.28635352927
 S	1.163282 -0.118527 -0.089612
O	2.786288 -0.147194 -0.089017
O	0.702630 -1.402484 -0.579021
H	3.098845 0.566525 -0.663760
O	0.790432 1.102798 -0.803971
C	0.812246 0.034441 1.635439
H	1.239012 -0.832713 2.139929
H	1.257918 0.963395 1.990646
H	-0.287175 0.055820 1.712409
N	-2.354692 -2.040927 -0.583985
H	-2.425383 -0.559440 0.606531
H	-2.611222 -2.918568 -0.145077
H	-2.849866 -1.980990 -1.466858
H	-1.356339 -2.064585 -0.779812
O	-2.236879 0.181936 1.217909
H	-2.322554 0.989718 0.688768
O	-1.754024 2.399678 -0.528865
H	-2.173848 2.635063 -1.358949
H	-0.880120 2.044175 -0.751055
 19
 Electronic_Energy: -873.644179853  Gyration_radius:  2.41341373319
 S	1.534778 -0.040719 -0.127421
O	2.374897 0.269274 1.231019
O	2.398566 -0.792998 -1.007582
H	2.273827 1.209724 1.434745
O	0.974921 1.239264 -0.554447
C	0.249872 -1.090130 0.492863
H	0.723324 -1.962416 0.943752
H	-0.351227 -0.536275 1.216454
H	-0.377056 -1.384434 -0.352783
N	-2.060003 1.574211 -0.839942
H	-2.333188 0.791384 -1.431490
H	-1.047546 1.668775 -0.907223
H	-2.483157 2.416772 -1.212824
H	-2.448664 0.897769 0.740392
O	-2.580356 0.219092 1.458515
H	-3.215102 0.573223 2.084431
O	-2.694156 -1.464599 -0.734850
H	-2.847379 -1.079227 0.148055
H	-3.320464 -2.182753 -0.843593
 19
 Electronic_Energy: -873.643877834  Gyration_radius:  2.3633431732
 S	0.614837 0.076532 -0.380249
O	-0.855057 0.024793 -1.011583
O	0.879729 1.478793 -0.097740
H	-1.393222 -0.758384 -0.718560
O	1.536897 -0.654216 -1.238802
C	0.439272 -0.840418 1.138900
H	-0.321747 -0.370038 1.760108
H	0.149422 -1.852756 0.857824
H	1.423663 -0.823186 1.611296
N	-3.296169 1.220794 0.442533
H	-3.144619 1.688742 1.330392
H	-4.164875 1.576997 0.058320
H	-2.539568 1.502682 -0.178438
H	-3.060827 -0.537331 0.398851
O	-2.620627 -1.418452 0.235316
H	-3.292406 -2.097355 0.144771
O	3.581076 0.101913 0.880251
H	3.304460 1.011240 0.722820
H	3.463738 -0.330814 0.025937
 19
 Electronic_Energy: -873.644777454  Gyration_radius:  2.22881613988
 S	1.270377 0.022581 -0.091539
O	1.237119 -1.413181 0.681667
O	0.318673 -0.093538 -1.184927
H	2.153161 -1.696646 0.814167
O	2.664783 0.323702 -0.361325
C	0.616018 1.103092 1.149752
H	-0.352659 0.708959 1.468665
H	1.336877 1.153277 1.965507
H	0.471401 2.075679 0.675182
N	-1.968155 -2.027938 -0.537777
H	-2.664146 -2.365691 -1.193816
H	-1.562336 -2.831857 -0.070249
H	-1.222312 -1.577986 -1.066358
O	-2.455173 0.151507 1.082510
H	-2.406364 -0.688120 0.557092
H	-3.305349 0.163571 1.527071
O	-1.695406 2.170566 -0.816187
H	-2.076706 1.558753 -0.164739
H	-1.176594 1.603329 -1.395867
 19
 Electronic_Energy: -873.644777454  Gyration_radius:  2.22880108728
 S	-1.270354 -0.022595 -0.091529
O	-1.237049 1.413202 0.681614
O	-0.318674 0.093475 -1.184944
H	-2.153082 1.696645 0.814218
O	-2.664772 -0.323703 -0.361265
C	-0.615982 -1.103078 1.149782
H	0.352685 -0.708920 1.468694
H	-1.336845 -1.153265 1.965533
H	-0.471336 -2.075667 0.675223
N	1.968032 2.028006 -0.537760
H	2.406365 0.688131 0.557010
H	1.222282 1.578017 -1.066438
H	1.562048 2.831778 -0.070120
H	2.663974 2.365999 -1.193728
O	2.455223 -0.151492 1.082426
H	3.305440 -0.163549 1.526910
O	1.695349 -2.170614 -0.816161
H	1.176511 -1.603374 -1.395815
H	2.076682 -1.558795 -0.164738
 19
 Electronic_Energy: -873.645559309  Gyration_radius:  2.22801905678
 S	1.171998 -0.201666 0.047774
O	2.629516 0.378187 -0.360229
O	1.373108 -1.479374 0.694907
H	2.590658 0.688242 -1.276418
O	0.353244 -0.131327 -1.164284
C	0.626079 0.996030 1.232503
H	1.367146 1.028155 2.030986
H	0.508817 1.955945 0.728249
H	-0.347520 0.653206 1.594429
N	-2.096367 -1.920854 -0.571860
H	-1.276955 -1.544775 -1.046025
H	-2.778846 -2.168536 -1.280408
H	-1.807749 -2.773319 -0.102935
O	-2.512188 0.281957 1.040615
H	-2.489932 -0.560045 0.516775
H	-3.341994 0.296992 1.521583
O	-1.500661 2.190782 -0.871918
H	-1.003824 1.515081 -1.346535
H	-1.997829 1.683716 -0.208808
 19
 Electronic_Energy: -873.643685463  Gyration_radius:  2.4667585642
 S	1.515115 0.245438 0.048766
O	1.178473 -0.541638 -1.340308
O	0.486810 1.255281 0.213755
H	1.997616 -0.596018 -1.853010
O	2.914697 0.630881 -0.023466
C	1.269765 -1.039207 1.244127
H	0.277150 -1.468504 1.061973
H	2.057111 -1.780842 1.109821
H	1.342377 -0.568489 2.225575
N	-2.496531 1.985819 -0.034848
H	-2.654226 2.548327 -0.864501
H	-2.709904 2.566669 0.769687
H	-3.292462 0.382799 0.066399
H	-1.500720 1.769988 0.003841
O	-3.576099 -0.560262 0.171563
H	-4.404001 -0.669362 -0.300084
O	-1.297570 -2.077420 -0.165302
H	-2.155346 -1.625777 -0.035400
H	-0.992795 -1.806034 -1.035327
 19
 Electronic_Energy: -873.642556094  Gyration_radius:  2.29357698231
 C	-0.768423 0.020826 1.496800
S	0.187768 -0.005798 0.008610
O	-0.696356 0.218412 -1.129435
O	1.118087 1.277800 0.194255
O	1.051323 -1.189881 -0.022642
H	-0.085879 -0.049225 2.343223
H	-1.342718 0.949988 1.502599
H	-1.424695 -0.852633 1.425428
N	-1.946187 -2.575001 -0.118314
H	-2.165191 -1.978508 -0.910463
H	-2.632779 -3.319967 -0.084090
H	-1.037367 -2.989934 -0.298953
O	-2.568149 2.187399 -0.160532
H	-2.057849 1.604671 -0.741708
H	-2.449131 3.074117 -0.507875
O	3.480782 0.149434 -0.271959
H	2.068474 1.022187 0.037275
H	4.222349 0.105780 0.336873
H	3.048852 -0.718966 -0.270167
 19
 Electronic_Energy: -873.644551408  Gyration_radius:  2.34801493858
 S	1.257240 -0.093568 -0.006742
O	2.839604 -0.404286 0.206903
O	0.616647 -0.149157 1.294286
H	3.060432 -1.189682 -0.314036
O	0.803867 -0.985696 -1.067845
C	1.323352 1.582209 -0.570184
H	1.894612 2.155614 0.160414
H	1.801018 1.595059 -1.549220
H	0.282981 1.928655 -0.598688
N	-1.860879 -1.973189 0.238758
H	-2.216055 -2.912268 0.383023
H	-2.994351 -0.657583 -0.233912
H	-1.347198 -1.697994 1.072001
H	-1.173516 -2.004987 -0.511074
O	-3.454272 0.178211 -0.498355
H	-4.351516 0.131360 -0.162199
O	-1.593459 2.031913 0.365471
H	-2.321621 1.486180 0.007154
H	-1.363694 1.613916 1.200531
 19
 Electronic_Energy: -873.643842697  Gyration_radius:  2.2565230754
 S	-0.432589 -0.680429 -0.298064
O	-0.129529 -0.084845 1.165808
O	-1.721849 -1.334137 -0.217537
H	0.841479 -0.054096 1.314431
O	0.740612 -1.462007 -0.707194
C	-0.544471 0.778763 -1.295333
H	-1.383597 1.361640 -0.901845
H	0.407139 1.311492 -1.217941
H	-0.734788 0.443895 -2.316325
N	-3.095266 1.367480 0.695256
H	-3.283570 0.383044 0.527680
H	-3.979573 1.845200 0.826477
H	-2.573610 1.427913 1.563550
O	2.392617 1.941350 -0.384669
H	3.123701 2.384181 -0.820331
O	2.621337 -0.502499 0.980523
H	3.153465 -1.007977 1.599749
H	2.769923 1.197373 0.107623
H	2.289037 -1.113634 0.295711
 19
 Electronic_Energy: -873.645024838  Gyration_radius:  2.22546523668
 S	1.087339 -0.432152 -0.119800
O	0.574177 0.096924 1.303856
O	2.531913 -0.540250 -0.117823
H	0.400030 1.066613 1.232150
O	0.471768 0.424122 -1.149122
C	0.342871 -2.034689 -0.141691
H	0.777342 -2.605833 0.679529
H	-0.746080 -1.929579 -0.028583
H	0.612220 -2.482508 -1.099563
N	-2.857035 -1.531125 0.385446
H	-3.598084 -2.000402 -0.124304
H	-2.884300 -0.541536 0.133993
H	-3.075285 -1.607200 1.373394
O	0.142610 2.661741 0.468528
H	0.444635 2.401073 -0.415460
H	0.603741 3.469928 0.708476
O	-2.286831 1.256670 -0.662748
H	-1.468756 0.904616 -1.042549
H	-1.989952 1.971629 -0.089784
 19
 Electronic_Energy: -873.644861310  Gyration_radius:  2.2387112339
 S	-1.197020 0.014754 -0.119865
O	-2.800373 0.190410 -0.305498
O	-0.578083 1.300903 -0.408891
H	-3.061197 -0.275297 -1.113599
O	-0.807236 -1.148228 -0.904678
C	-1.112509 -0.307370 1.614710
H	-1.589578 0.526165 2.130857
H	-1.627589 -1.247269 1.810685
H	-0.038496 -0.364189 1.850925
N	2.348392 -1.442246 -0.889676
H	1.405329 -1.632991 -1.217092
H	2.624873 -0.532152 -1.251478
H	2.186686 -0.902005 0.909354
H	2.973381 -2.146939 -1.263071
O	1.983848 -0.312263 1.668091
H	2.286613 0.546886 1.346777
O	2.254668 1.661445 -0.484833
H	1.285289 1.642843 -0.531023
H	2.520727 2.550689 -0.728542
 19
 Electronic_Energy: -873.644579955  Gyration_radius:  2.29903641903
 S	-1.366220 -0.086188 0.164003
O	-0.707538 -0.903674 -1.092556
O	-0.507710 -0.342892 1.303238
H	-1.431887 -1.309580 -1.590257
O	-2.771254 -0.452883 0.195653
C	-1.176082 1.595538 -0.360751
H	-0.113245 1.803587 -0.537069
H	-1.772841 1.736828 -1.261962
H	-1.562510 2.211574 0.453198
N	2.251083 -2.036781 -0.529964
H	2.280484 -2.967082 -0.127643
H	1.303583 -1.857344 -0.852351
H	2.496420 -0.627644 0.635715
H	2.868654 -2.019693 -1.334183
O	2.421508 0.197109 1.168585
H	1.561495 0.114945 1.598699
O	1.917457 2.086451 -0.708901
H	2.494324 2.850212 -0.647358
H	2.214253 1.454558 -0.014752
 19
 Electronic_Energy: -873.644579955  Gyration_radius:  2.29903684926
 S	1.366222 -0.086186 -0.164003
O	0.707542 -0.903684 1.092550
O	0.507716 -0.342887 -1.303242
H	1.431893 -1.309596 1.590245
O	2.771258 -0.452874 -0.195652
C	1.176075 1.595535 0.360763
H	0.113237 1.803579 0.537079
H	1.772831 1.736821 1.261977
H	1.562503 2.211579 -0.453180
N	-2.251089 -2.036773 0.529967
H	-2.496415 -0.627646 -0.635724
H	-2.280514 -2.967080 0.127662
H	-1.303582 -1.857351 0.852342
H	-2.868652 -2.019659 1.334192
O	-2.421502 0.197106 -1.168596
H	-1.561485 0.114944 -1.598703
O	-1.917466 2.086441 0.708902
H	-2.494336 2.850200 0.647364
H	-2.214257 1.454553 0.014747
 19
 Electronic_Energy: -873.644579874  Gyration_radius:  2.29878861293
 S	1.365949 -0.087072 -0.163986
O	0.705655 -0.902261 1.093194
O	0.507372 -0.343694 -1.303184
H	1.429302 -1.307493 1.592458
O	2.770430 -0.455907 -0.194852
C	1.178297 1.595544 0.358843
H	0.115694 1.805322 0.534524
H	1.774872 1.736824 1.260174
H	1.566177 2.210063 -0.455561
N	-2.252660 -2.035539 0.529742
H	-2.281255 -2.965851 0.127381
H	-2.870760 -2.018863 1.333572
H	-1.305468 -1.855625 0.852767
H	-2.497520 -0.626017 -0.635735
O	-2.421662 0.198666 -1.168571
H	-1.561549 0.115700 -1.598312
O	-1.914541 2.086796 0.709304
H	-2.212280 1.455282 0.015197
H	-2.491581 2.850520 0.648929
 19
 Electronic_Energy: -873.644174727  Gyration_radius:  2.40694850872
 S	1.484868 -0.009284 0.057642
O	0.746504 -0.575398 -1.253793
O	2.903624 -0.238585 -0.099173
H	-0.041876 -1.101286 -0.988487
O	0.792373 -0.569575 1.225928
C	1.136768 1.723282 -0.042947
H	1.568441 2.090749 -0.974473
H	0.048011 1.872632 -0.009122
H	1.629110 2.187355 0.813330
N	-2.128755 2.210746 0.080588
H	-2.442875 2.857840 -0.635488
H	-2.370638 2.620343 0.977341
H	-2.679233 1.355869 -0.015652
O	-3.569959 -0.477958 -0.058505
H	-2.839173 -1.116160 -0.022170
H	-4.182258 -0.798025 -0.724231
O	-1.196317 -2.014677 0.105934
H	-1.114657 -2.971718 0.145668
H	-0.661858 -1.654427 0.841450
 19
 Electronic_Energy: -873.644174727  Gyration_radius:  2.40694836503
 S	1.484868 -0.009284 0.057644
O	0.746502 -0.575381 -1.253798
O	2.903623 -0.238582 -0.099177
H	-0.041878 -1.101271 -0.988496
O	0.792375 -0.569592 1.225924
C	1.136765 1.723283 -0.042921
H	1.568442 2.090765 -0.974440
H	0.048008 1.872631 -0.009100
H	1.629102 2.187344 0.813366
N	-2.128758 2.210749 0.080570
H	-2.370658 2.620373 0.977307
H	-2.679230 1.355866 -0.015653
H	-2.442867 2.857820 -0.635532
O	-3.569953 -0.477960 -0.058481
H	-4.182285 -0.798035 -0.724173
H	-2.839171 -1.116166 -0.022164
O	-1.196315 -2.014682 0.105914
H	-0.661852 -1.654443 0.841434
H	-1.114648 -2.971724 0.145629
 19
 Electronic_Energy: -873.642921964  Gyration_radius:  2.58719542202
 S	-1.571096 -0.397736 0.077021
O	-1.797492 0.518925 -1.245626
O	-0.356983 -1.173316 -0.120309
H	-2.613881 0.220251 -1.671982
O	-2.824449 -1.087759 0.334676
C	-1.270446 0.864408 1.282053
H	-0.417938 1.469988 0.947604
H	-2.178894 1.457723 1.383169
H	-1.039734 0.347582 2.214873
N	4.310447 -1.100967 0.432085
H	4.066630 -1.956382 0.919712
H	4.596756 -0.418964 1.126602
H	5.109763 -1.297288 -0.160939
O	1.313645 2.341504 0.211676
H	1.304453 3.060525 -0.423523
O	2.142758 0.063971 -1.006540
H	1.693850 1.567692 -0.263178
H	1.363298 -0.492641 -0.871417
H	2.882952 -0.380989 -0.541188
 19
 Electronic_Energy: -873.644174712  Gyration_radius:  2.40686552435
 S	-1.484804 -0.009393 0.057614
O	-0.746854 -0.576851 -1.253464
O	-0.791585 -0.568023 1.226279
H	0.041850 -1.102137 -0.987887
O	-2.903550 -0.239377 -0.098282
C	-1.137308 1.723169 -0.045219
H	-0.048580 1.872870 -0.011764
H	-1.569339 2.089349 -0.977084
H	-1.629549 2.188143 0.810627
N	2.128004 2.210515 0.081537
H	2.368294 2.617698 0.979817
H	2.443100 2.859675 -0.632236
H	2.678886 1.356063 -0.016116
O	3.570350 -0.477522 -0.059830
H	4.181689 -0.797404 -0.726527
O	1.196773 -2.014065 0.106884
H	0.662568 -1.653073 0.842227
H	2.839633 -1.115741 -0.022614
H	1.115064 -2.971064 0.147599
 19
 Electronic_Energy: -873.642542756  Gyration_radius:  2.41314202657
 S	1.316083 -0.024454 0.007842
O	2.939701 -0.004849 -0.039618
O	0.886346 -0.543958 1.295885
H	3.247205 -0.848524 -0.402743
O	0.859690 -0.715583 -1.194475
C	1.019044 1.711995 -0.088330
H	1.525067 2.181861 0.755364
H	1.410098 2.070255 -1.039979
H	-0.069993 1.850241 -0.023145
N	-3.602610 -0.263425 -0.147391
H	-4.328465 -0.418279 0.544805
H	-4.034586 -0.359101 -1.060913
H	-2.656499 1.267906 -0.011924
H	-2.914964 -1.016569 -0.048835
O	-2.079498 2.070898 0.042759
H	-2.557690 2.707756 0.577509
O	-1.350991 -2.243633 0.127753
H	-0.846255 -1.954890 0.897987
H	-0.769218 -2.020391 -0.610323
 19
 Electronic_Energy: -873.642542747  Gyration_radius:  2.41282519097
 S	1.315701 -0.024374 0.007463
O	2.939328 -0.005421 -0.041486
O	0.886988 -0.541307 1.296858
H	3.246018 -0.849468 -0.404464
O	0.858144 -0.717637 -1.193180
C	1.018872 1.711928 -0.091635
H	1.526173 2.183288 0.750482
H	1.408672 2.068433 -1.044451
H	-0.070061 1.850421 -0.024953
N	-3.601236 -0.263137 -0.152959
H	-2.914641 -1.016655 -0.049963
H	-4.332323 -0.418239 0.533640
H	-2.655840 1.268145 -0.011083
H	-4.026401 -0.357868 -1.069774
O	-2.079316 2.071242 0.046857
H	-2.554341 2.702531 0.590958
O	-1.351070 -2.243709 0.132705
H	-0.846783 -1.952779 0.902390
H	-0.768857 -2.022781 -0.605689
 19
 Electronic_Energy: -873.644205769  Gyration_radius:  2.35050270988
 S	-1.259724 -0.119717 -0.043989
O	-2.829052 -0.506339 0.134567
O	-0.715752 -0.980558 -1.085820
H	-2.982250 -0.706558 1.068921
O	-0.675370 -0.145450 1.293953
C	-1.376075 1.540688 -0.646351
H	-1.868757 1.512680 -1.617928
H	-1.943714 2.127632 0.075372
H	-0.342918 1.901937 -0.704767
N	1.964684 -1.954577 0.187408
H	1.521204 -1.813366 1.090693
H	3.045352 -0.567827 -0.215046
H	2.348815 -2.893341 0.171420
H	1.216199 -1.908861 -0.501451
O	3.474394 0.296775 -0.433911
H	4.364668 0.274733 -0.077519
O	1.475204 2.009495 0.429292
H	1.211551 1.499165 1.201106
H	2.253698 1.535806 0.074646
 19
 Electronic_Energy: -873.642431260  Gyration_radius:  2.53486854753
 S	-1.547520 0.069247 0.037683
O	-2.989066 -0.163016 0.758941
O	-0.819340 1.043762 0.828490
H	-3.677175 0.088229 0.126149
O	-1.818224 0.320737 -1.368539
C	-0.816727 -1.529014 0.261915
H	-0.765867 -1.728022 1.332491
H	-1.438880 -2.263204 -0.249264
H	0.185297 -1.479653 -0.180747
N	1.999663 1.637547 -0.303387
H	1.114822 1.774209 0.180471
H	2.194937 2.465224 -0.854930
H	2.735137 1.528587 0.392811
H	1.988306 0.039898 -0.973279
O	2.062312 -0.954219 -1.067910
H	2.270891 -1.135876 -1.987159
O	3.986921 -0.355238 0.895223
H	3.435583 -0.817030 0.239431
H	4.239169 -1.005271 1.553668
 19
 Electronic_Energy: -873.642148368  Gyration_radius:  2.43552529833
 S	1.346177 0.094525 0.056335
O	2.890600 0.587263 -0.072138
O	0.513275 1.188216 -0.417648
H	3.275174 0.586104 0.816419
O	1.179809 -0.413633 1.408869
C	1.317786 -1.217663 -1.130687
H	1.538832 -0.792698 -2.109587
H	2.061685 -1.957683 -0.836951
H	0.303974 -1.629816 -1.069413
N	-3.743357 -0.465037 -0.094409
H	-4.436301 -0.552915 0.641039
H	-4.210906 -0.638385 -0.977731
H	-3.399804 0.497629 -0.096785
O	-1.356745 -1.922113 0.202916
H	-1.049431 -1.731353 1.093886
H	-2.227460 -1.466638 0.112688
O	-2.182869 2.064356 0.042700
H	-1.274874 1.738435 -0.055522
H	-2.175478 2.963447 -0.292007
 19
 Electronic_Energy: -873.642014536  Gyration_radius:  2.42073820101
 S	1.357183 -0.018398 -0.147190
O	2.825602 -0.685634 0.065295
O	0.473850 -1.088251 -0.582816
H	3.448703 -0.213731 -0.505899
O	1.547039 1.152469 -0.987279
C	0.947849 0.443117 1.511342
H	0.896589 -0.464210 2.113186
H	1.717688 1.123267 1.874914
H	-0.022467 0.947693 1.430754
N	-3.698142 0.394024 -0.259894
H	-4.412527 0.565083 0.439784
H	-3.324850 -0.546030 -0.111934
H	-4.146768 0.418872 -1.169191
O	-2.072556 -2.066473 0.236075
H	-1.205034 -1.733208 -0.042908
H	-2.105665 -2.981754 -0.050571
O	-1.411001 1.945333 0.233724
H	-2.241335 1.464478 0.003268
H	-1.022832 2.237472 -0.595159
 19
 Electronic_Energy: -873.644296553  Gyration_radius:  2.49455831558
 S	-1.547388 0.129206 -0.123838
O	-1.147409 0.174558 1.455567
O	-0.610926 0.995915 -0.817933
H	-1.958853 0.346527 1.954586
O	-2.976867 0.386178 -0.197203
C	-1.190907 -1.557810 -0.534084
H	-0.144407 -1.774615 -0.282632
H	-1.882153 -2.193332 0.022813
H	-1.362662 -1.653979 -1.608938
N	2.076248 2.147653 0.089223
H	3.125865 0.715701 -0.081800
H	2.023783 2.409221 1.071644
H	2.303496 2.987740 -0.438276
H	1.146552 1.838786 -0.199370
O	3.608112 -0.150605 -0.123592
H	4.132850 -0.142412 -0.927748
O	1.805855 -2.178653 0.185975
H	2.466463 -1.465055 0.047840
H	2.088856 -2.641731 0.980709
 19
 Electronic_Energy: -873.644716808  Gyration_radius:  2.2847005251
 S	-1.431823 -0.010604 0.139216
O	-0.838679 -1.148512 -0.874947
O	-0.691005 -0.129252 1.379074
H	-1.593032 -1.617642 -1.259729
O	-2.876073 -0.163980 0.123243
C	-0.953431 1.477278 -0.696948
H	0.136015 1.490476 -0.817800
H	-1.469805 1.506779 -1.656343
H	-1.279984 2.301714 -0.060703
N	2.319133 -1.656104 -0.621753
H	2.904201 -2.454496 -0.838871
H	2.552425 -0.894883 -1.255324
H	1.349138 -1.905254 -0.790871
O	2.245203 1.518291 -0.790197
H	2.846376 2.262419 -0.862373
H	2.341949 1.160870 0.123290
O	2.271127 0.126987 1.527105
H	1.357982 0.100828 1.838654
H	2.365971 -0.680363 0.972355
 19
 Electronic_Energy: -873.643300936  Gyration_radius:  2.46779154296
 S	-1.499450 -0.097908 0.027298
O	-2.830604 -0.542966 -0.796149
O	-0.646442 -1.268894 0.138620
H	-3.586363 -0.470389 -0.195271
O	-1.950888 0.591977 1.223283
C	-0.784205 1.036998 -1.129166
H	-0.610830 0.500704 -2.062352
H	-1.480608 1.863050 -1.270585
H	0.159910 1.380382 -0.687902
N	3.716574 -0.574226 -0.988903
H	3.464485 0.411575 -0.940731
H	3.519437 -0.910752 -1.924838
H	4.715840 -0.652779 -0.834513
O	1.973562 1.664176 0.391767
H	2.059305 2.357200 1.049993
O	2.038299 -0.890883 1.256371
H	1.973226 0.807603 0.880684
H	1.172655 -1.263245 1.041777
H	2.621947 -1.086505 0.493150
 19
 Electronic_Energy: -873.643300938  Gyration_radius:  2.46778876791
 S	-1.499449 -0.097905 0.027302
O	-2.830591 -0.542994 -0.796146
O	-0.646444 -1.268887 0.138685
H	-3.586358 -0.470400 -0.195280
O	-1.950904 0.592029 1.223253
C	-0.784187 1.036954 -1.129197
H	-0.610799 0.500623 -2.062360
H	-1.480587 1.863001 -1.270659
H	0.159922 1.380355 -0.687933
N	3.716549 -0.574263 -0.988903
H	4.715816 -0.652823 -0.834522
H	3.464471 0.411542 -0.940754
H	3.519397 -0.910812 -1.924827
O	2.038301 -0.890844 1.256404
H	2.621938 -1.086491 0.493181
H	1.172653 -1.263208 1.041832
O	1.973571 1.664189 0.391728
H	2.059317 2.357234 1.049932
H	1.973234 0.807631 0.880672
 19
 Electronic_Energy: -873.643488192  Gyration_radius:  2.30596946901
 S	-1.285041 -0.308371 -0.153325
O	-1.633800 1.124709 0.567662
O	-0.605978 0.007131 -1.395142
H	-2.588672 1.153248 0.723491
O	-2.518848 -1.073075 -0.159649
C	-0.127559 -0.965280 1.015007
H	0.660894 -0.227602 1.163934
H	-0.662812 -1.181587 1.938913
H	0.316729 -1.866050 0.587376
N	1.226367 2.572857 0.487553
H	0.216547 2.456393 0.519390
H	1.423132 3.407602 -0.055135
H	1.553116 2.739499 1.433563
H	2.028501 1.151342 -0.452859
O	2.301242 0.374651 -0.987555
H	1.519201 0.170056 -1.515143
O	2.711488 -1.891710 0.514300
H	3.543756 -2.333111 0.335168
H	2.698213 -1.087817 -0.045341
 19
 Electronic_Energy: -873.644979871  Gyration_radius:  2.18429373909
 S	-1.226318 -0.170018 0.074801
O	-0.077868 -0.124594 -1.067093
O	-2.320901 -0.947521 -0.460097
H	0.362550 0.766753 -1.042727
O	-1.448440 1.211597 0.504016
C	-0.418980 -1.056888 1.379248
H	-0.200674 -2.063046 1.019941
H	0.503520 -0.515625 1.623574
H	-1.118681 -1.086013 2.215855
N	2.448970 0.477093 1.141313
H	3.156361 0.614762 1.854423
H	2.390337 1.328309 0.589815
H	2.755912 -0.277701 0.529615
O	0.764663 2.397603 -0.683189
H	0.007667 2.470407 -0.077293
H	0.641572 3.063550 -1.365107
O	2.167448 -1.879390 -0.813465
H	2.460443 -2.406669 -1.559871
H	1.353950 -1.434315 -1.091110
 19
 Electronic_Energy: -873.636451909  Gyration_radius:  5.54022866692
 C	5.017332 -0.305041 0.691353
S	3.522147 0.363439 -0.006886
O	3.049174 -0.847079 -0.915816
O	2.541663 0.545099 1.063975
O	3.877862 1.497026 -0.838369
H	5.449705 0.470191 1.325102
H	4.767217 -1.189372 1.276301
H	5.694627 -0.551812 -0.126019
N	0.582788 -1.369055 -0.196108
H	2.061661 -1.077443 -0.704951
H	-0.178170 -1.140916 -0.827697
H	0.433791 -2.312172 0.148587
H	0.544377 -0.730692 0.596762
O	-7.839354 -0.326747 0.282262
H	-7.279630 0.436182 0.440503
O	-10.539616 0.531800 -0.143444
H	-11.067661 0.389227 -0.932867
H	-10.990492 0.072639 0.569841
H	-8.691116 0.031978 -0.019615
 19
 Electronic_Energy: -873.643588222  Gyration_radius:  2.27375781612
 S	1.361540 0.171658 0.092105
O	0.689270 -0.407393 -1.283610
O	0.890538 1.537953 0.216082
H	1.369711 -0.911252 -1.754318
O	2.780559 -0.122263 0.012915
C	0.587094 -0.830915 1.332789
H	-0.487260 -0.625738 1.335261
H	0.786434 -1.878214 1.106823
H	1.044207 -0.540241 2.280299
N	-2.050058 2.048862 -0.541607
H	-1.050051 2.134565 -0.362572
H	-2.484784 2.937071 -0.314728
H	-2.169756 1.895326 -1.537797
H	-2.516642 0.629889 0.426633
O	-2.582368 -0.218885 0.937283
H	-3.403222 -0.195761 1.433297
O	-1.638300 -2.304430 -0.750701
H	-2.137895 -1.720463 -0.156726
H	-1.025135 -1.708118 -1.191093
 19
 Electronic_Energy: -873.642910968  Gyration_radius:  2.30839256468
 C	0.295009 -1.427421 -1.249556
S	-0.508174 -0.735235 0.169217
O	0.260389 -1.036951 1.357770
O	-0.374099 0.846693 -0.130707
O	-1.938575 -1.047616 0.136802
H	-0.220716 -1.075541 -2.142713
H	1.348892 -1.118991 -1.208434
H	0.208247 -2.510949 -1.152601
N	3.176983 -0.516809 -0.109371
H	3.133196 0.499510 -0.036648
H	4.145497 -0.783086 -0.248503
H	2.879185 -0.888879 0.788118
O	2.112862 2.354698 0.111817
H	2.108860 2.943948 -0.645964
H	1.250951 1.914593 0.108437
O	-2.926928 1.517738 -0.237330
H	-1.286686 1.251142 -0.186448
H	-3.161082 0.591109 -0.068875
H	-3.353664 2.046594 0.442281
 19
 Electronic_Energy: -873.644628017  Gyration_radius:  2.24862647213
 S	1.306345 -0.020739 -0.105512
O	1.345466 -1.379508 0.792009
O	0.299592 -0.246539 -1.131153
H	2.271253 -1.649046 0.878009
O	2.676316 0.280197 -0.480398
C	0.694191 1.153445 1.070361
H	-0.244491 0.769072 1.479245
H	1.457369 1.291328 1.835900
H	0.498404 2.076528 0.520808
N	-2.241886 -1.863775 -0.540226
H	-2.220055 -2.832949 -0.242328
H	-2.458991 -0.577210 0.682823
H	-1.309274 -1.609974 -0.863023
O	-2.391690 0.250154 1.224803
H	-3.196484 0.320887 1.742414
O	-1.689002 2.037778 -0.914923
H	-2.871121 -1.793881 -1.333043
H	-2.047522 1.536385 -0.163955
H	-1.178021 1.389768 -1.411956
 19
 Electronic_Energy: -873.642012793  Gyration_radius:  2.43323234745
 S	-1.404852 -0.069808 -0.151479
O	-2.642114 0.843674 0.383146
O	-0.558206 0.803243 -0.952575
H	-3.464371 0.422298 0.094385
O	-1.986931 -1.257076 -0.751617
C	-0.575947 -0.454421 1.361801
H	-0.253836 0.482373 1.818365
H	-1.271206 -0.996735 2.002104
H	0.285978 -1.076199 1.080507
N	3.715331 -0.038919 -0.182796
H	4.211177 0.051856 -1.063088
H	3.157077 0.806468 -0.045307
H	2.517122 -1.404496 -0.030717
H	4.409664 -0.082800 0.555690
O	1.800341 -2.059090 0.150336
H	1.610229 -2.495581 -0.683039
O	1.658751 2.121807 0.184874
H	0.908351 1.728665 -0.291489
H	1.641088 3.059578 -0.018291
 19
 Electronic_Energy: -873.642012794  Gyration_radius:  2.43318770578
 S	-1.404793 -0.069813 -0.151478
O	-2.642047 0.843747 0.383025
O	-0.558098 0.803161 -0.952602
H	-3.464311 0.422271 0.094432
O	-1.986886 -1.257108 -0.751549
C	-0.575937 -0.454357 1.361851
H	-1.271222 -0.996631 2.002160
H	0.285988 -1.076156 1.080608
H	-0.253836 0.482458 1.818379
N	3.715206 -0.038954 -0.182825
H	4.409513 -0.082809 0.555687
H	3.156917 0.806412 -0.045349
H	4.211081 0.051841 -1.063099
H	2.517021 -1.404564 -0.030730
O	1.800241 -2.059148 0.150360
H	1.610027 -2.495579 -0.683024
O	1.658698 2.121874 0.184899
H	0.908297 1.728755 -0.291484
H	1.641129 3.059634 -0.018322
 19
 Electronic_Energy: -873.644710366  Gyration_radius:  2.23819052747
 S	-1.196650 -0.000597 -0.128749
O	-2.807668 -0.149687 -0.254206
O	-0.762296 1.073795 -1.006159
H	-3.036898 -0.363374 -1.171038
O	-0.612628 -1.325102 -0.330434
C	-1.113341 0.468817 1.569905
H	-1.617749 1.428491 1.679819
H	-1.593911 -0.311533 2.159722
H	-0.037082 0.540180 1.793974
N	2.394809 1.340988 -0.999151
H	2.211131 0.957594 0.847945
H	3.027301 1.999205 -1.438500
H	2.655453 0.397735 -1.277640
H	1.451685 1.515050 -1.335552
O	1.976024 0.428941 1.640994
H	2.250818 -0.460818 1.383089
O	2.212914 -1.724172 -0.319124
H	1.246231 -1.680314 -0.400399
H	2.455039 -2.642677 -0.455389
 19
 Electronic_Energy: -873.644423557  Gyration_radius:  2.28282205114
 S	-1.431765 -0.105079 -0.146223
O	-0.858356 1.404531 0.122416
O	-0.665574 -0.652656 -1.246268
H	-1.613006 2.009144 0.169832
O	-2.876012 0.018570 -0.234201
C	-0.962749 -0.914522 1.359747
H	0.125650 -0.852653 1.469744
H	-1.485594 -0.428975 2.183569
H	-1.283290 -1.952903 1.260003
N	2.449091 -0.837776 -1.349355
H	1.492703 -0.994717 -1.658801
H	2.618619 0.165656 -1.414403
H	2.420717 -0.955660 0.406785
H	3.077230 -1.320351 -1.981773
O	2.232399 -0.715579 1.355843
H	2.938071 -1.081422 1.893322
O	2.143893 1.860255 0.074293
H	1.190753 1.957818 -0.022523
H	2.248461 1.165931 0.744154
 19
 Electronic_Energy: -873.641600953  Gyration_radius:  2.43824703804
 S	1.471184 -0.115394 0.040946
O	1.857670 1.299381 0.734885
O	0.592647 -0.814695 0.968638
H	2.822682 1.340940 0.798680
O	2.717252 -0.737434 -0.375624
C	0.520501 0.436373 -1.343809
H	-0.288064 1.074375 -0.960635
H	1.184880 0.975836 -2.018796
H	0.118466 -0.460522 -1.819096
N	-3.697001 0.040708 0.146752
H	-2.522869 1.441866 0.028218
H	-4.218005 -0.022743 1.015040
H	-4.370695 0.051523 -0.611690
O	-1.816109 2.117147 -0.114985
H	-1.663436 2.536325 0.734478
O	-1.625410 -2.158816 -0.128128
H	-3.133575 -0.807460 0.054488
H	-0.915452 -1.740181 0.386136
H	-1.605281 -3.091530 0.095347
 19
 Electronic_Energy: -873.643591251  Gyration_radius:  2.24928940101
 S	0.547748 -0.407663 -0.361802
O	-0.676400 -1.188622 -1.030582
O	1.768378 -1.058158 -0.792748
H	-1.443607 -1.193112 -0.406700
O	0.277071 -0.312349 1.082428
C	0.434258 1.210216 -1.069164
H	0.582547 1.110917 -2.144816
H	-0.559706 1.605602 -0.828861
H	1.237933 1.791934 -0.612075
N	-2.741641 1.736980 -0.176075
H	-2.893608 2.531048 0.436792
H	-2.973363 0.894037 0.344271
H	-3.397742 1.816550 -0.945751
O	2.984443 1.113526 1.152277
H	2.273114 0.736623 1.682300
H	3.308201 0.373416 0.628031
O	-2.361010 -1.046196 1.109851
H	-1.537962 -0.802725 1.569569
H	-2.713692 -1.827443 1.543761
 19
 Electronic_Energy: -873.643269942  Gyration_radius:  2.45581164674
 S	-1.577186 -0.205451 0.156487
O	-1.631406 0.558064 -1.277112
O	-0.631429 -1.303261 0.045242
H	-2.512067 0.415471 -1.653744
O	-2.949736 -0.478179 0.547884
C	-0.868520 1.076698 1.152772
H	0.083301 1.382479 0.702695
H	-1.578799 1.901846 1.198217
H	-0.713771 0.644740 2.142661
N	3.759397 -0.599567 0.886491
H	3.591696 -0.987581 1.808180
H	3.496475 0.384478 0.898805
H	4.754318 -0.659836 0.699714
O	1.950675 -0.840605 -1.262247
H	1.106515 -1.220625 -0.983744
H	2.594198 -1.054409 -0.553369
O	1.932854 1.686795 -0.316338
H	2.034205 2.392341 -0.958754
H	1.906592 0.842569 -0.825948
 19
 Electronic_Energy: -873.642717748  Gyration_radius:  2.26769810118
 C	0.779715 0.134137 1.459000
S	-0.056608 0.086305 -0.100455
O	-0.606251 -1.410052 -0.165866
O	-1.217811 0.987692 -0.063932
O	0.909160 0.256667 -1.171940
H	1.190526 1.142603 1.545347
H	0.049559 -0.065089 2.243621
H	1.563809 -0.628975 1.418277
N	2.589505 -2.181211 0.011303
H	2.599630 -1.534979 -0.772659
H	1.860216 -2.862208 -0.173558
H	3.477251 -2.670132 0.032955
O	0.935740 3.175424 0.009513
H	-0.011612 3.012212 -0.058523
H	1.312732 2.705445 -0.741719
O	-3.203062 -0.941712 0.121866
H	-1.598352 -1.406897 -0.062675
H	-3.020161 0.007921 0.045076
H	-3.864901 -1.161274 -0.539097
 19
 Electronic_Energy: -873.641775250  Gyration_radius:  2.42630491533
 S	1.471033 0.142832 -0.044283
O	1.755260 -1.291504 -0.749187
O	0.541854 0.855875 -0.909336
H	2.713613 -1.385743 -0.847924
O	2.765932 0.728894 0.260520
C	0.621888 -0.359219 1.424272
H	-0.219213 -0.994601 1.114681
H	1.329291 -0.893180 2.058514
H	0.271500 0.554098 1.908685
N	-3.719364 -0.187702 -0.130523
H	-4.356201 -0.265616 0.655468
H	-2.409548 -1.454744 -0.032570
H	-4.280131 -0.158473 -0.975280
H	-3.219849 0.700449 -0.048667
O	-1.637751 -2.054196 0.108074
H	-1.341418 -2.322211 -0.764829
O	-1.789609 2.094128 0.099699
H	-1.798197 3.024345 -0.136169
H	-1.007619 1.714020 -0.333508
 19
 Electronic_Energy: -873.641775250  Gyration_radius:  2.42629924844
 S	1.471029 0.142836 -0.044289
O	1.755220 -1.291509 -0.749187
O	0.541837 0.855882 -0.909326
H	2.713570 -1.385765 -0.847942
O	2.765943 0.728885 0.260477
C	0.621914 -0.359190 1.424292
H	-0.219198 -0.994570 1.114727
H	1.329328 -0.893151 2.058523
H	0.271545 0.554135 1.908703
N	-3.719359 -0.187731 -0.130545
H	-4.280104 -0.158507 -0.975317
H	-3.219858 0.700428 -0.048672
H	-4.356216 -0.265657 0.655428
H	-2.409519 -1.454749 -0.032561
O	-1.637712 -2.054183 0.108100
H	-1.341350 -2.322190 -0.764796
O	-1.789633 2.094119 0.099715
H	-1.007640 1.714014 -0.333489
H	-1.798227 3.024334 -0.136159
 19
 Electronic_Energy: -873.643820714  Gyration_radius:  2.28142840808
 C	0.599823 1.540460 -0.041875
S	0.478531 -0.167325 0.427559
O	-0.971772 -0.222383 1.114578
O	0.419823 -0.991468 -0.779507
O	1.474718 -0.452362 1.440317
H	1.581500 1.637999 -0.517112
H	-0.210796 1.767535 -0.735441
H	0.536179 2.146914 0.862175
N	3.447140 0.263678 -1.021706
H	4.347871 0.419610 -1.459912
H	2.969670 -0.471620 -1.534474
H	3.608238 -0.087927 -0.082416
O	-2.910159 1.341859 -0.440173
H	-2.474603 1.279855 0.419709
H	-3.660209 1.931986 -0.332700
O	-2.491701 -1.422354 -0.634846
H	-2.878877 -0.587541 -0.945508
H	-1.803537 -1.662206 -1.268534
H	-1.568126 -0.812240 0.553494
 19
 Electronic_Energy: -873.642086007  Gyration_radius:  2.26706613051
 C	0.940278 0.136699 1.445329
S	-0.068857 0.087220 -0.006786
O	-0.673387 -1.387997 0.070058
O	-1.185355 1.035286 0.120753
O	0.776531 0.195408 -1.185208
H	1.406335 1.124582 1.446678
H	0.296940 -0.001274 2.314016
H	1.678888 -0.665379 1.341913
N	2.498496 -2.267590 -0.134663
H	2.408633 -1.635311 -0.925177
H	1.756990 -2.955269 -0.217994
H	3.385362 -2.752254 -0.213668
O	1.104431 3.107435 -0.138507
H	0.144197 3.040172 -0.099218
H	1.349411 2.563479 -0.894916
O	-3.247890 -0.806502 -0.198988
H	-3.034268 0.135752 -0.114464
H	-1.665089 -1.343915 -0.027688
H	-3.951475 -1.002212 0.424885
 19
 Electronic_Energy: -873.644040108  Gyration_radius:  2.35471464127
 S	-1.212264 -0.260117 -0.027471
O	-2.778434 -0.695561 -0.106292
O	-0.697609 -0.150598 -1.377556
H	-2.847843 -1.644600 -0.277514
O	-0.535137 -1.161971 0.895664
C	-1.443063 1.347228 0.670761
H	-2.115927 1.899116 0.014394
H	-1.869938 1.224671 1.665532
H	-0.455058 1.827423 0.706489
N	3.060460 -1.748570 0.526338
H	2.585667 -1.642900 1.417036
H	4.069878 -1.766332 0.663674
H	2.764833 -2.636943 0.140890
O	1.509625 2.433226 0.509913
H	1.814620 3.271408 0.157365
O	2.137499 0.368558 -1.129503
H	2.496556 -0.347463 -0.560871
H	1.823284 1.741282 -0.117942
H	1.277755 0.043608 -1.416252
 19
 Electronic_Energy: -873.644108102  Gyration_radius:  2.28093193459
 S	1.428111 -0.034317 -0.139880
O	0.777378 -1.120615 0.892496
O	0.679577 -0.143021 -1.375089
H	1.507920 -1.561965 1.348751
O	2.863336 -0.255472 -0.119955
C	1.028534 1.496942 0.660159
H	-0.058270 1.562322 0.786600
H	1.549657 1.524865 1.617159
H	1.393551 2.288498 0.003758
N	-2.378086 -1.629431 0.614575
H	-1.604880 -2.281101 0.686875
H	-3.220616 -2.076921 0.955808
H	-2.167235 -0.830441 1.208997
O	-2.166384 1.529739 0.804654
H	-2.807343 2.229522 0.944318
O	-2.270954 0.168639 -1.530063
H	-2.373280 -0.643668 -0.984248
H	-2.294729 1.199431 -0.114766
H	-1.362772 0.128726 -1.854479
 19
 Electronic_Energy: -873.641437824  Gyration_radius:  2.26906894779
 S	-1.153981 -0.160927 -0.124847
O	-2.389872 -1.197271 0.033451
O	-1.689753 1.166729 0.136510
H	-2.374198 -1.799237 -0.724586
O	-0.525463 -0.445554 -1.406653
C	-0.105177 -0.629938 1.222266
H	-0.719003 -0.659848 2.122638
H	0.367116 -1.588561 1.003344
H	0.660488 0.144428 1.304309
N	2.431555 0.466102 -1.015514
H	1.676593 0.191454 -1.639742
H	2.103413 1.289562 -0.510256
H	2.665478 -1.014988 0.063817
H	3.221606 0.748218 -1.585888
O	2.619803 -1.809325 0.646823
H	3.440830 -2.288820 0.522675
O	0.775565 2.558406 0.579961
H	0.878317 3.462330 0.884293
H	-0.169004 2.423338 0.411212
 19
 Electronic_Energy: -873.641370793  Gyration_radius:  2.27347707545
 S	-1.164395 -0.154357 -0.118788
O	-2.404856 -1.186679 0.029606
O	-1.680737 1.171048 0.188911
H	-2.434123 -1.733871 -0.768386
O	-0.559303 -0.407001 -1.418534
C	-0.101251 -0.669940 1.199199
H	-0.700823 -0.705481 2.108910
H	0.348726 -1.633641 0.958439
H	0.679309 0.089071 1.281979
N	2.419953 0.451005 -1.036950
H	2.669519 -1.012375 0.056500
H	1.643666 0.206067 -1.647953
H	2.125882 1.277577 -0.516224
H	3.203759 0.719543 -1.622429
O	2.650467 -1.795081 0.654670
H	3.446173 -2.300637 0.478016
O	0.812533 2.541926 0.580153
H	-0.132736 2.407581 0.412001
H	0.903973 3.424782 0.944763
 19
 Electronic_Energy: -873.641539610  Gyration_radius:  2.28759741669
 S	-1.187650 -0.181067 -0.192755
O	-2.474696 0.722191 0.229446
O	-0.316264 0.693082 -0.970556
H	-3.270681 0.262012 -0.073402
O	-1.701051 -1.399198 -0.792121
C	-0.447995 -0.493849 1.381925
H	-0.141192 0.464369 1.805123
H	-1.186161 -0.997020 2.006234
H	0.425012 -1.135953 1.197432
N	2.810688 0.214365 -0.856917
H	3.695270 0.329954 -1.339134
H	2.694033 0.995507 -0.212380
H	2.061956 0.294478 -1.539459
O	1.232744 2.393390 0.654482
H	0.616852 2.062927 -0.017844
H	1.167096 3.350733 0.643295
O	2.161908 -2.048302 0.643868
H	2.227227 -2.846637 0.115772
H	2.505004 -1.310063 0.084359
 19
 Electronic_Energy: -873.641539610  Gyration_radius:  2.28759783312
 S	-1.187651 -0.181068 -0.192756
O	-2.474695 0.722190 0.229450
O	-0.316265 0.693081 -0.970555
H	-3.270680 0.262025 -0.073418
O	-1.701054 -1.399197 -0.792125
C	-0.447997 -0.493854 1.381924
H	-0.141195 0.464363 1.805125
H	-1.186165 -0.997026 2.006231
H	0.425009 -1.135958 1.197430
N	2.810689 0.214369 -0.856923
H	3.695268 0.329957 -1.339147
H	2.505009 -1.310058 0.084357
H	2.694040 0.995510 -0.212385
H	2.061951 0.294483 -1.539459
O	2.161913 -2.048293 0.643870
H	2.227275 -2.846640 0.115796
O	1.232743 2.393386 0.654487
H	0.616850 2.062917 -0.017837
H	1.167089 3.350728 0.643299
 19
 Electronic_Energy: -873.643106997  Gyration_radius:  2.47072428602
 S	-1.464760 0.019328 -0.150719
O	-3.087755 0.111078 -0.192945
O	-0.947914 1.343523 -0.435164
H	-3.404108 -0.529801 -0.846851
O	-1.091070 -1.118070 -0.982137
C	-1.195295 -0.360433 1.561926
H	-1.576599 0.468058 2.157733
H	-1.710732 -1.293754 1.790432
H	-0.115337 -0.482189 1.671099
N	4.202012 -0.360934 -0.295469
H	3.848465 0.594538 -0.343891
H	4.721103 -0.567016 -1.140506
H	4.837078 -0.422154 0.492533
O	1.603225 -1.175228 0.333363
H	1.114500 -1.525005 -0.420124
H	2.554499 -1.148612 0.078565
O	2.018525 1.641464 0.216886
H	1.689330 0.728819 0.292888
H	1.275546 2.134867 -0.143669
 19
 Electronic_Energy: -873.643603224  Gyration_radius:  2.19004583036
 S	-1.221317 -0.157405 0.072731
O	-0.211311 -0.115535 -1.181091
O	-2.379714 -0.912314 -0.342795
H	0.299361 0.723525 -1.161709
O	-1.384096 1.226057 0.540444
C	-0.303338 -1.062651 1.288499
H	0.006057 -2.013384 0.850034
H	0.580509 -0.476819 1.548166
H	-0.967387 -1.199465 2.143053
N	2.027249 -2.258590 -0.563577
H	2.816621 -2.834367 -0.833590
H	2.380662 -1.371063 -0.211395
H	1.484040 -2.057991 -1.396911
O	0.781507 2.410991 -0.564999
H	0.764022 3.181147 -1.138488
H	-0.045746 2.400369 -0.045708
O	2.502663 0.640026 0.754918
H	2.139481 1.439601 0.343535
H	3.240344 0.919159 1.301555
 19
 Electronic_Energy: -873.641563575  Gyration_radius:  2.42776224466
 S	1.491376 -0.162180 -0.116954
O	1.080353 0.234872 1.407227
O	0.488597 -1.096059 -0.602968
H	1.835692 0.030779 1.977468
O	2.888863 -0.558951 -0.085119
C	1.274992 1.390929 -0.937081
H	0.258944 1.736204 -0.706311
H	2.032329 2.079661 -0.563142
H	1.412256 1.200176 -2.002372
N	-3.691322 0.396240 -0.325436
H	-4.527221 0.510112 0.237593
H	-3.335916 -0.552380 -0.187939
H	-3.960975 0.495776 -1.298206
H	-2.277484 1.450245 0.152254
O	-1.456490 1.925520 0.425696
H	-1.221066 1.557079 1.281424
O	-2.078651 -2.048076 0.218846
H	-2.074738 -2.976569 -0.023407
H	-1.195918 -1.713900 -0.005027
 19
 Electronic_Energy: -873.641563575  Gyration_radius:  2.42778720941
 S	-1.491388 0.162198 -0.116915
O	-1.080360 -0.235028 1.407217
O	-0.488607 1.096117 -0.602852
H	-1.835643 -0.030854 1.977504
O	-2.888869 0.558989 -0.085022
C	-1.275028 -1.390831 -0.937200
H	-0.258979 -1.736135 -0.706478
H	-2.032367 -2.079593 -0.563322
H	-1.412302 -1.199969 -2.002470
N	3.691364 -0.396253 -0.325260
H	3.335933 0.552369 -0.187846
H	2.277466 -1.450316 0.152174
H	3.961145 -0.495820 -1.297991
H	4.527192 -0.510097 0.237882
O	1.456448 -1.925623 0.425486
H	1.221039 -1.557391 1.281307
O	2.078709 2.048148 0.218742
H	1.195966 1.713958 -0.005068
H	2.074799 2.976617 -0.023602
 19
 Electronic_Energy: -873.641563575  Gyration_radius:  2.42778237062
 S	1.491375 -0.162207 -0.116922
O	1.080402 0.234985 1.407236
O	0.488525 -1.096048 -0.602865
H	1.835725 0.030845 1.977481
O	2.888835 -0.559076 -0.085075
C	1.275088 1.390860 -0.937156
H	0.259068 1.736218 -0.706387
H	2.032487 2.079562 -0.563290
H	1.412308 1.200017 -2.002437
N	-3.691355 0.396283 -0.325271
H	-3.961068 0.495855 -1.298021
H	-3.335922 -0.552338 -0.187846
H	-2.277448 1.450356 0.152188
H	-4.527232 0.510097 0.237805
O	-1.456403 1.925609 0.425506
H	-1.221049 1.557380 1.281344
O	-2.078743 -2.048131 0.218754
H	-2.074843 -2.976588 -0.023638
H	-1.195999 -1.713937 -0.005048
 19
 Electronic_Energy: -873.643755277  Gyration_radius:  2.18064406672
 S	-1.192034 0.166065 -0.029470
O	-1.250094 -1.294177 0.644386
O	-2.554980 0.606832 -0.207780
H	-0.469364 -1.817969 0.359211
O	-0.306469 0.064897 -1.199109
C	-0.388590 1.135385 1.218017
H	-1.059832 1.188219 2.075048
H	0.560120 0.653255 1.463886
H	-0.191100 2.118996 0.787552
N	1.951868 2.207407 -0.677381
H	1.365292 1.794110 -1.396056
H	2.388631 1.439920 -0.171260
H	2.678610 2.748493 -1.131687
O	2.482508 -0.485845 0.993557
H	2.221898 -1.252624 0.459777
H	3.192394 -0.775179 1.570806
O	1.028556 -2.209442 -0.684312
H	0.741686 -1.476834 -1.263061
H	1.116497 -2.999705 -1.223070
 19
 Electronic_Energy: -873.636482553  Gyration_radius:  6.90751435679
 C	2.308994 -0.884110 1.073284
S	3.774701 -0.611502 0.100826
O	4.001086 -1.785339 -0.720459
O	3.304056 0.600380 -0.806478
O	4.846538 -0.140222 0.978738
H	2.105325 0.010448 1.660870
H	1.485377 -1.105884 0.394667
H	2.510286 -1.737646 1.721574
N	5.218881 2.392747 -0.588185
H	5.858102 2.432914 -1.375499
H	4.008982 1.353194 -0.780019
H	5.700341 1.947258 0.191085
H	4.981101 3.342741 -0.323185
O	-11.893798 1.094744 1.090869
H	-11.357239 0.816890 1.836291
O	-11.584679 -0.737636 -1.098417
H	-11.289545 -0.275578 -1.887824
H	-11.740499 0.438361 0.394132
H	-12.429216 -1.138656 -1.321733
 19
 Electronic_Energy: -873.640651774  Gyration_radius:  2.78225892175
 C	2.030308 1.789316 0.638334
S	0.902378 0.579264 -0.021824
O	-0.208905 1.278380 -0.633104
O	1.753567 -0.093700 -1.183197
O	0.634184 -0.435642 0.998357
H	2.895967 1.277633 1.055392
H	2.318607 2.459559 -0.171240
H	1.493154 2.333358 1.415758
N	-2.630497 -0.745023 -0.275800
H	-2.063806 0.013135 -0.647699
H	-2.658214 -1.484256 -0.969496
H	-2.139057 -1.102434 0.536663
H	-4.438548 -0.304977 0.099373
O	-5.391033 -0.136498 0.258373
H	-5.488927 0.817075 0.247987
O	2.597759 -2.192605 0.168825
H	2.147855 -0.947880 -0.855802
H	1.901147 -2.077734 0.831969
H	2.740837 -3.131922 0.032846
 19
 Electronic_Energy: -873.644845433  Gyration_radius:  2.34105220251
 C	-0.186383 1.438099 0.742244
S	-1.339240 0.383002 -0.098740
O	-0.745798 -0.092288 -1.353904
O	-1.425323 -0.876304 0.891028
O	-2.636878 1.015984 -0.130530
H	-0.673962 1.777695 1.655487
H	0.718482 0.864671 0.968570
H	0.013554 2.281485 0.080042
N	3.511815 1.192330 -0.578878
H	2.734795 -0.146081 0.551187
H	4.211351 1.726895 -0.070958
H	3.958411 0.822755 -1.413135
H	2.797959 1.840791 -0.888597
O	2.244837 -0.725117 1.164146
H	1.745750 -1.341357 0.614019
O	0.393983 -2.356924 -0.442450
H	0.485539 -3.269164 -0.729347
H	0.151396 -1.796662 -1.201300
H	-0.826420 -1.586781 0.586226
 19
 Electronic_Energy: -873.643052585  Gyration_radius:  2.20637294721
 S	-0.375236 -0.611377 0.137935
O	0.879391 -1.437604 0.693539
O	-1.443758 -1.552110 -0.122383
H	1.708997 -1.109472 0.269418
O	0.111102 0.229292 -0.970010
C	-0.799996 0.424978 1.509904
H	-1.046722 -0.225984 2.348851
H	0.057298 1.064615 1.728953
H	-1.670788 0.999022 1.176469
N	-3.087510 1.142960 -0.723351
H	-3.931504 1.685447 -0.868694
H	-3.328366 0.158103 -0.783486
H	-2.450783 1.341455 -1.488616
O	1.868293 2.154555 0.539552
H	2.602598 1.569408 0.321836
H	1.222532 1.985685 -0.156648
O	2.800876 -0.315543 -0.876789
H	2.066622 -0.080527 -1.466440
H	3.459218 -0.785027 -1.395847
 19
 Electronic_Energy: -873.643997370  Gyration_radius:  2.24978863099
 S	1.365200 -0.033204 0.157480
O	1.165070 1.381162 -0.623094
O	0.361210 -0.054116 1.205843
H	2.039642 1.776174 -0.750210
O	2.776672 -0.143119 0.479981
C	0.915894 -1.201226 -1.097252
H	-0.102097 -0.972419 -1.429965
H	1.639739 -1.125484 -1.908526
H	0.962678 -2.186806 -0.630653
N	-2.240651 1.640020 0.345293
H	-1.286854 1.895311 0.583986
H	-2.813660 2.475697 0.379627
H	-2.200628 0.495794 -1.008656
H	-2.563960 0.991967 1.062528
O	-2.100272 -0.349283 -1.522544
H	-2.780935 -0.356189 -2.198689
O	-2.304304 -1.372860 1.196488
H	-2.337846 -1.294420 0.231054
H	-1.397089 -1.135425 1.422893
 19
 Electronic_Energy: -873.640114444  Gyration_radius:  2.25854253923
 S	0.537684 -0.709681 -0.073028
O	2.047373 -1.310191 -0.113610
O	0.412522 0.059738 1.158674
H	1.979630 -2.275354 -0.147664
O	-0.363406 -1.833854 -0.289732
C	0.558339 0.386547 -1.457224
H	1.328119 1.138362 -1.268481
H	0.762226 -0.202941 -2.350691
H	-0.440460 0.843303 -1.490129
N	-2.760852 -0.345744 1.095138
H	-2.641218 0.846574 -0.302157
H	-2.481035 -1.233298 0.685549
H	-2.044658 -0.102797 1.773698
H	-3.637776 -0.480971 1.585669
O	-2.403144 1.399356 -1.082474
H	-2.596074 2.307489 -0.839941
O	1.931022 2.463708 0.623386
H	1.419989 1.788083 1.090986
H	2.729302 2.597306 1.139042
 19
 Electronic_Energy: -873.640114444  Gyration_radius:  2.25854287976
 S	0.537681 -0.709680 -0.073029
O	2.047367 -1.310196 -0.113611
O	0.412523 0.059738 1.158674
H	1.979621 -2.275358 -0.147682
O	-0.363413 -1.833851 -0.289733
C	0.558337 0.386548 -1.457223
H	1.328119 1.138360 -1.268481
H	0.762220 -0.202939 -2.350692
H	-0.440461 0.843307 -1.490127
N	-2.760851 -0.345733 1.095146
H	-3.637773 -0.480957 1.585681
H	-2.044654 -0.102786 1.773702
H	-2.481037 -1.233289 0.685557
H	-2.641218 0.846578 -0.302155
O	-2.403145 1.399356 -1.082476
H	-2.596089 2.307489 -0.839953
O	1.931041 2.463698 0.623385
H	1.420002 1.788079 1.090986
H	2.729326 2.597283 1.139037
 19
 Electronic_Energy: -873.641163945  Gyration_radius:  2.43035190793
 S	1.513945 -0.016418 -0.166621
O	0.972648 -0.466444 1.309152
O	0.730109 -0.769220 -1.129639
H	1.744680 -0.677786 1.853739
O	2.960583 -0.141103 -0.133539
C	1.026468 1.684038 -0.214385
H	-0.055158 1.752268 -0.040912
H	1.592148 2.217089 0.549792
H	1.287628 2.046883 -1.209929
N	-3.675768 -0.203669 -0.335693
H	-3.927297 -0.240926 -1.318156
H	-4.520918 -0.372597 0.199765
H	-3.027160 -0.974668 -0.150736
O	-2.045044 1.955396 0.347924
H	-2.576428 2.735327 0.518570
H	-2.677321 1.233181 0.106611
O	-1.449586 -2.131734 0.252555
H	-0.802534 -1.915437 -0.433505
H	-1.038862 -1.794355 1.055223
 19
 Electronic_Energy: -873.641163945  Gyration_radius:  2.43035267553
 S	1.513948 -0.016425 -0.166574
O	0.972483 -0.466437 1.309139
O	0.730184 -0.769227 -1.129646
H	1.744451 -0.677650 1.853864
O	2.960581 -0.141148 -0.133343
C	1.026528 1.684037 -0.214420
H	-0.055108 1.752304 -0.041019
H	1.592179 2.217102 0.549767
H	1.287742 2.046845 -1.209962
N	-3.675829 -0.203655 -0.335396
H	-3.027154 -0.974650 -0.150658
H	-3.927831 -0.241023 -1.317733
H	-4.520724 -0.372515 0.200485
H	-2.677257 1.233233 0.106535
O	-2.044966 1.955483 0.347708
H	-2.576291 2.735522 0.518050
O	-1.449564 -2.131797 0.252275
H	-0.802571 -1.915493 -0.433837
H	-1.038718 -1.794508 1.054921
 19
 Electronic_Energy: -873.640988689  Gyration_radius:  2.81170780614
 S	-1.930778 -0.063249 -0.143641
O	-1.772455 1.473018 0.364364
O	-1.035806 -0.240542 -1.273007
H	-2.651518 1.878331 0.352069
O	-3.354301 -0.315470 -0.289457
C	-1.274053 -0.936387 1.254526
H	-0.228849 -0.637377 1.369783
H	-1.880318 -0.697542 2.127561
H	-1.341283 -1.998454 1.013738
N	3.694046 1.602914 0.075011
H	2.141054 0.596874 0.047971
H	3.917297 2.081422 0.940827
H	4.311331 0.795091 -0.011415
H	3.890811 2.237938 -0.690675
O	4.103681 -1.364908 -0.061788
H	4.271432 -2.197518 -0.506702
O	1.578048 -0.212746 0.054309
H	0.957276 -0.139316 -0.682059
H	3.137873 -1.224360 -0.070448
 19
 Electronic_Energy: -873.640132858  Gyration_radius:  2.42027088103
 S	1.304769 -0.032207 0.013360
O	2.928476 -0.051795 0.000200
O	0.834758 -0.600123 1.267837
H	3.228437 -0.931114 -0.274216
O	0.849062 -0.657915 -1.224504
C	1.057157 1.712294 -0.014397
H	1.528256 2.130120 0.875648
H	1.507986 2.102442 -0.926635
H	-0.035549 1.878106 -0.003186
N	-2.135538 2.243133 -0.015726
H	-2.444062 2.735097 0.817057
H	-2.650702 1.359883 -0.045678
H	-2.439048 2.793538 -0.812910
O	-3.502802 -0.438777 0.022861
H	-4.327421 -0.857866 -0.229482
O	-1.378730 -2.204524 -0.001862
H	-0.804169 -1.922568 -0.726568
H	-0.864666 -1.988390 0.786655
H	-2.815649 -1.134566 0.005770
 19
 Electronic_Energy: -873.639115768  Gyration_radius:  2.38334444243
 S	-0.567684 -0.723180 0.024581
O	-1.859207 -1.508501 0.619383
O	-0.934068 -0.125715 -1.252164
H	-1.760694 -2.448987 0.409964
O	0.541823 -1.671808 0.043666
C	-0.372013 0.534704 1.245858
H	-1.243665 1.191017 1.190545
H	-0.270067 0.056947 2.219606
H	0.548240 1.067867 0.968375
N	3.292981 -0.411200 -0.706116
H	2.468650 -0.997853 -0.584233
H	4.070398 -0.868117 -0.241192
H	3.504333 -0.376147 -1.697650
H	2.821020 1.163533 0.139115
O	2.410613 1.885304 0.670810
H	2.536068 2.698143 0.176742
O	-2.519514 2.177483 -0.534028
H	-3.435360 2.206323 -0.818806
H	-2.091947 1.494230 -1.069440
 19
 Electronic_Energy: -873.643036266  Gyration_radius:  2.36316447147
 S	1.439889 -0.100243 -0.089230
O	0.723739 -0.826596 1.181855
O	0.521501 -0.268555 -1.201886
H	1.413547 -1.266370 1.699431
O	2.795240 -0.617750 -0.160531
C	1.449804 1.600038 0.410767
H	0.407332 1.923705 0.507125
H	2.013738 1.681686 1.339772
H	1.947075 2.151576 -0.389074
N	-1.992801 -1.919076 -0.325561
H	-1.582051 -2.329140 0.507342
H	-2.378264 -2.672757 -0.884560
H	-3.053240 -0.564199 0.235473
H	-1.225094 -1.498330 -0.846607
O	-3.457925 0.277001 0.561445
H	-4.357308 0.308177 0.228652
O	-1.513982 2.021204 -0.384728
H	-2.257485 1.533483 0.020341
H	-1.264266 1.486932 -1.145109
 19
 Electronic_Energy: -873.642832604  Gyration_radius:  2.26614728892
 S	-1.392357 -0.088746 -0.128302
O	-0.826701 1.423875 -0.353101
O	-0.530820 -0.965106 -0.905224
H	-1.585109 1.995772 -0.540230
O	-2.816979 -0.045373 -0.405648
C	-1.084004 -0.338738 1.596016
H	-0.002197 -0.234377 1.769761
H	-1.669027 0.392498 2.153801
H	-1.421579 -1.352195 1.820425
N	2.425004 1.585210 -0.500535
H	2.692497 0.767547 -1.044898
H	2.220089 0.629865 1.135779
H	3.072708 2.338712 -0.699200
H	1.496415 1.866494 -0.799158
O	2.015272 -0.137478 1.710523
H	2.323392 -0.880884 1.175989
O	2.269163 -1.468040 -0.880736
H	2.494405 -2.261499 -1.371378
H	1.305648 -1.369074 -0.946930
 19
 Electronic_Energy: -873.640332463  Gyration_radius:  2.64440754931
 S	1.713818 -0.106167 0.034410
O	0.925303 -0.538063 -1.329082
O	1.392161 1.283762 0.294182
H	1.578796 -0.900396 -1.944840
O	3.094916 -0.521670 -0.136144
C	0.884325 -1.126753 1.224399
H	-0.189704 -0.939172 1.127142
H	1.130237 -2.166949 1.011854
H	1.260885 -0.831087 2.204599
N	-1.480660 2.342102 0.070427
H	-1.865863 2.784601 0.898090
H	-0.465290 2.357462 0.142544
H	-1.856927 0.611041 -0.046099
H	-1.753758 2.900666 -0.731081
O	-1.948902 -0.377381 -0.085220
H	-1.566807 -0.633555 -0.930259
O	-4.713061 -0.946896 -0.082108
H	-4.881285 -1.548757 0.645698
H	-3.756044 -0.767388 -0.060613
 19
 Electronic_Energy: -873.640332463  Gyration_radius:  2.64440646366
 S	1.713816 -0.106167 0.034406
O	0.925292 -0.538092 -1.329073
O	1.392161 1.283767 0.294150
H	1.578780 -0.900441 -1.944826
O	3.094913 -0.521674 -0.136148
C	0.884331 -1.126729 1.224422
H	-0.189699 -0.939148 1.127172
H	1.130239 -2.166930 1.011893
H	1.260901 -0.831046 2.204613
N	-1.480661 2.342112 0.070424
H	-1.865848 2.784613 0.898093
H	-0.465290 2.357472 0.142521
H	-1.856927 0.611049 -0.046092
H	-1.753775 2.900675 -0.731080
O	-1.948898 -0.377374 -0.085206
H	-1.566792 -0.633553 -0.930239
O	-4.713054 -0.946909 -0.082115
H	-4.881280 -1.548767 0.645694
H	-3.756038 -0.767393 -0.060612
 19
 Electronic_Energy: -873.643466255  Gyration_radius:  2.64753026259
 C	0.145128 -1.538664 -0.004628
S	-0.659191 0.033806 -0.194502
O	-1.174961 0.457545 1.107080
O	0.227824 0.920942 -0.923571
O	-1.893258 -0.324046 -1.148381
H	0.380703 -1.923766 -0.996691
H	1.064171 -1.367333 0.559865
H	-0.527241 -2.208663 0.530192
N	3.003173 1.429939 0.137601
H	3.459606 2.090204 -0.482782
H	2.931597 1.858307 1.053735
H	2.065579 1.257987 -0.220892
H	3.933120 -0.168573 0.293563
O	4.324383 -1.049280 0.412012
H	4.750417 -1.273801 -0.419581
O	-3.836482 -0.027232 0.622706
H	-2.755421 -0.236769 -0.655296
H	-3.194896 0.326342 1.257996
H	-4.633613 0.504144 0.697710
 19
 Electronic_Energy: -873.639286259  Gyration_radius:  2.29862307071
 S	1.275653 0.070474 -0.104733
O	2.059484 -1.354714 -0.122364
O	0.377541 0.064813 -1.254755
H	3.007264 -1.164707 -0.172526
O	2.290580 1.106185 -0.007430
C	0.332315 -0.061325 1.379961
H	-0.297168 -0.954664 1.314691
H	1.029450 -0.105984 2.216503
H	-0.297144 0.839416 1.409938
N	-1.772562 2.308465 0.622381
H	-1.376057 3.025322 0.023924
H	-2.418104 2.760801 1.260206
H	-2.301603 1.668441 0.032994
O	-2.156493 -2.000996 0.841374
H	-2.282177 -2.903858 0.542088
H	-2.417849 -1.428246 0.099450
O	-2.379424 -0.115088 -1.234551
H	-1.413577 -0.048034 -1.356636
H	-2.762966 -0.208967 -2.109520
 19
 Electronic_Energy: -873.639286258  Gyration_radius:  2.29861276555
 S	-1.275629 -0.070463 -0.104739
O	-2.059409 1.354753 -0.122412
O	-0.377497 -0.064855 -1.254746
H	-3.007197 1.164776 -0.172542
O	-2.290596 -1.106136 -0.007435
C	-0.332309 0.061321 1.379967
H	0.297192 0.954649 1.314705
H	-1.029456 0.106000 2.216497
H	0.297128 -0.839435 1.409949
N	1.772446 -2.308553 0.622379
H	2.301496 -1.668530 0.032998
H	1.375847 -3.025340 0.023902
H	2.418000 -2.760979 1.260129
O	2.156451 2.001068 0.841350
H	2.282049 2.903917 0.541988
O	2.379455 0.115061 -1.234469
H	1.413613 0.048015 -1.356595
H	2.763047 0.208853 -2.109426
H	2.417842 1.428283 0.099465
 19
 Electronic_Energy: -873.640087136  Gyration_radius:  2.4196296286
 S	1.305211 -0.034318 0.017975
O	2.928507 -0.083367 -0.008365
O	0.834102 -0.550757 1.292418
H	3.203405 -0.921439 -0.408605
O	0.841982 -0.695072 -1.199268
C	1.073982 1.711387 -0.065819
H	1.566968 2.152401 0.801008
H	1.513864 2.065879 -0.998061
H	-0.016264 1.891372 -0.039188
N	-2.115669 2.237955 0.012094
H	-2.620934 1.354882 -0.081365
H	-2.450203 2.854190 -0.722605
H	-2.406096 2.647415 0.895181
O	-3.513515 -0.424330 -0.024298
H	-4.320344 -0.826165 -0.353000
H	-2.832546 -1.125976 -0.013214
O	-1.397134 -2.193539 0.033636
H	-0.789974 -1.901145 -0.659003
H	-0.916991 -1.999824 0.848526
 19
 Electronic_Energy: -873.640325290  Gyration_radius:  2.33006593644
 C	-0.391813 -0.524801 1.549550
S	0.383216 -0.405286 -0.042477
O	-0.378454 -1.200451 -0.992105
O	0.646788 1.002306 -0.347395
O	1.776801 -1.130348 0.200555
H	0.204356 0.040787 2.265172
H	-1.395087 -0.106565 1.444831
H	-0.445650 -1.579401 1.819595
N	-2.467556 2.232018 -0.018901
H	-1.479765 2.212598 -0.249304
H	-2.828038 1.281792 -0.055788
H	-2.576759 2.593320 0.921142
O	-3.105661 -0.863921 -0.244945
H	-2.327425 -1.132380 -0.755843
H	-3.870284 -1.026658 -0.801729
O	3.424677 0.910489 -0.115938
H	2.519159 -0.466672 0.109698
H	4.088756 0.961182 -0.808689
H	2.689836 1.486663 -0.375818
 19
 Electronic_Energy: -873.640197080  Gyration_radius:  2.33110099694
 S	-0.464317 -0.595119 -0.008954
O	-0.681115 0.949399 -0.338126
O	0.416976 -1.151379 -1.022745
H	-1.656506 1.167095 -0.300250
O	-1.775547 -1.205868 0.199715
C	0.412147 -0.523655 1.532727
H	1.331398 0.042533 1.372892
H	-0.232347 -0.047199 2.271067
H	0.643524 -1.550965 1.816441
N	2.416125 2.278356 0.013752
H	1.432176 2.228006 -0.225591
H	2.507412 2.629169 0.959480
H	2.813682 1.343666 -0.039569
O	3.129420 -0.775679 -0.265557
H	2.333588 -1.029826 -0.757119
H	3.875195 -0.942305 -0.846242
O	-3.307633 1.106116 -0.137767
H	-3.376526 0.146898 -0.017608
H	-3.885077 1.347565 -0.867015
 19
 Electronic_Energy: -873.630002740  Gyration_radius:  14.9593823233
 S	11.804267 0.044137 0.030941
O	11.220680 -1.318599 -0.642174
O	12.618020 0.720788 -0.952909
H	11.533526 -2.066445 -0.112882
O	12.345941 -0.327364 1.327519
C	10.285163 0.945287 0.237992
H	9.818383 1.058118 -0.740311
H	9.642434 0.397066 0.925659
H	10.552217 1.919870 0.648506
N	-18.270547 -1.214829 -0.368242
H	-18.178486 -1.671298 -1.269191
H	-18.502752 0.621963 -0.410806
H	-19.215206 -1.382677 -0.019164
H	-17.614142 -1.651570 0.269488
O	-19.000091 1.470786 -0.341814
H	-18.459333 2.075862 0.170024
O	-20.930693 -0.246948 0.659965
H	-21.848590 -0.113049 0.416301
H	-20.444336 0.548734 0.372362
 19
 Electronic_Energy: -873.640893913  Gyration_radius:  2.82891541596
 C	-2.022695 -1.899888 0.519727
S	-0.948389 -0.586269 -0.007336
O	0.237478 -1.170222 -0.601439
O	-1.797184 0.098846 -1.165492
O	-0.804931 0.375296 1.087053
H	-2.946696 -1.462075 0.897240
H	-2.213059 -2.546308 -0.336707
H	-1.502449 -2.446103 1.307224
N	2.710605 0.773755 -0.084493
H	2.065102 0.062183 -0.418609
H	4.534229 0.284378 0.064630
H	2.654975 1.564436 -0.718302
H	2.366224 1.081246 0.819307
O	5.490079 0.079691 0.133341
H	5.584577 -0.820205 -0.185323
O	-2.579928 2.288443 0.094716
H	-2.435566 3.188523 -0.209301
H	-1.958681 2.119751 0.819209
H	-2.176615 0.961103 -0.834334
 19
 Electronic_Energy: -873.640162073  Gyration_radius:  2.41990594164
 S	-1.305218 -0.031959 -0.006851
O	-2.928748 -0.054801 -0.037218
O	-0.802625 -0.555587 -1.268685
H	-3.232574 -0.917417 0.282168
O	-0.883842 -0.699679 1.220341
C	-1.056081 1.710659 0.079063
H	-1.535139 2.157677 -0.792515
H	-1.499730 2.070210 1.007183
H	0.036263 1.877399 0.058392
N	2.135574 2.237280 -0.035928
H	2.402847 2.715267 -0.890744
H	2.649790 1.353133 -0.012244
H	2.479241 2.799446 0.736411
O	3.504134 -0.441574 0.125250
H	4.330013 -0.842118 -0.152198
O	1.380402 -2.197457 -0.075613
H	2.816660 -1.132926 0.047539
H	0.832543 -2.019902 0.699810
H	0.836470 -1.881551 -0.809660
 19
 Electronic_Energy: -873.640162081  Gyration_radius:  2.4199318382
 S	-1.305253 -0.031932 -0.006861
O	-2.928787 -0.054538 -0.037108
O	-0.802823 -0.555764 -1.268675
H	-3.232718 -0.917103 0.282318
O	-0.883881 -0.699587 1.220369
C	-1.055849 1.710657 0.078857
H	-1.534901 2.157659 -0.792733
H	-1.499370 2.070374 1.006973
H	0.036519 1.877233 0.058099
N	2.135808 2.237275 -0.035846
H	2.403242 2.715426 -0.890519
H	2.649989 1.353106 -0.012248
H	2.479349 2.799277 0.736668
O	3.504102 -0.441714 0.125116
H	4.329964 -0.842375 -0.152214
O	1.380275 -2.197514 -0.075520
H	0.832425 -2.019861 0.699888
H	0.836327 -1.881720 -0.809602
H	2.816575 -1.133020 0.047478
 19
 Electronic_Energy: -873.639989391  Gyration_radius:  2.4259496557
 S	-1.311561 -0.033406 -0.007109
O	-2.931946 -0.096155 -0.086391
O	-0.763492 -0.596049 -1.235539
H	-3.228087 -0.901136 0.363803
O	-0.919311 -0.642326 1.259635
C	-1.087922 1.714183 0.004053
H	-1.545604 2.096013 -0.908557
H	-1.561259 2.132002 0.891872
H	0.002044 1.889958 0.010691
N	2.132141 2.233471 0.023663
H	2.448114 2.751245 0.837401
H	2.428493 2.760483 -0.792749
H	2.648877 1.351203 0.000838
O	3.536967 -0.438802 0.061837
H	4.330390 -0.831160 -0.307719
O	1.392639 -2.181973 -0.032304
H	2.840342 -1.126533 0.025557
H	0.896371 -2.035993 0.781899
H	0.808988 -1.828543 -0.717146
 19
 Electronic_Energy: -873.638698086  Gyration_radius:  2.33577795009
 S	0.695984 -0.542684 -0.106214
O	-0.201669 -1.895518 -0.138251
O	0.143282 0.362539 -1.100587
H	0.400434 -2.643116 -0.264463
O	2.086606 -0.968013 -0.231739
C	0.364178 0.077569 1.514850
H	-0.718167 0.227042 1.612414
H	0.741902 -0.649445 2.233962
H	0.916540 1.017834 1.580907
N	-2.924996 0.626484 -1.336032
H	-1.920266 0.580534 -1.499428
H	-3.264742 1.502826 -1.717653
H	-3.358441 -0.127606 -1.857861
H	-2.950906 0.541343 0.493947
O	-2.765466 0.512678 1.461685
H	-3.506953 0.063140 1.871499
O	2.688531 1.989981 0.052914
H	3.069508 1.124091 -0.132909
H	2.134981 2.182174 -0.710048
 19
 Electronic_Energy: -873.641779123  Gyration_radius:  2.26430057541
 S	-1.348654 -0.044550 -0.212577
O	-1.480276 1.113048 0.919040
O	-0.206535 0.334378 -1.034088
H	-2.414038 1.358872 0.989193
O	-2.657021 -0.204735 -0.821485
C	-0.920762 -1.458003 0.761610
H	0.023802 -1.235364 1.278661
H	-1.743870 -1.659673 1.447063
H	-0.791620 -2.285823 0.062028
N	2.721210 -0.944507 -1.140422
H	1.827453 -0.890815 -1.620411
H	3.336818 -1.552688 -1.668011
H	3.111502 -0.005253 -1.142180
H	2.318554 -0.981751 0.738743
O	1.962230 -0.681506 1.600273
H	2.068668 0.277059 1.545741
O	2.029217 1.794249 0.020171
H	1.204742 1.457122 -0.364384
H	1.931620 2.747220 0.076802
 19
 Electronic_Energy: -873.641738363  Gyration_radius:  2.24008056909
 S	1.191031 -0.092538 0.003872
O	2.795644 -0.324511 -0.016865
O	0.724874 -0.491707 1.325616
H	3.014875 -0.979194 0.662709
O	0.629580 -0.752934 -1.167002
C	1.114271 1.656275 -0.212396
H	1.593070 2.125989 0.646389
H	1.628197 1.900066 -1.142632
H	0.037275 1.896816 -0.270546
N	-2.087560 1.815256 -0.293500
H	-2.411122 1.195055 -1.032055
H	-2.633536 2.668645 -0.346607
H	-2.321919 1.340073 0.579421
O	-2.295611 -0.545865 1.613926
H	-2.400964 -0.940359 0.733703
H	-1.355493 -0.636484 1.808465
O	-2.178243 -1.207025 -1.184411
H	-1.217579 -1.152649 -1.313409
H	-2.471948 -2.005458 -1.628617
 19
 Electronic_Energy: -873.641738363  Gyration_radius:  2.2400804475
 S	-1.191030 -0.092538 0.003871
O	-2.795643 -0.324515 -0.016872
O	-0.629574 -0.752928 -1.167004
H	-3.014876 -0.979196 0.662704
O	-0.724877 -0.491711 1.325616
C	-1.114274 1.656276 -0.212389
H	-1.628200 1.900070 -1.142624
H	-1.593076 2.125984 0.646398
H	-0.037279 1.896819 -0.270536
N	2.087559 1.815259 -0.293492
H	2.411123 1.195064 -1.032051
H	2.321916 1.340072 0.579426
H	2.633532 2.668651 -0.346593
O	2.178245 -1.207017 -1.184415
H	1.217581 -1.152641 -1.313413
H	2.471950 -2.005451 -1.628621
O	2.295610 -0.545875 1.613924
H	2.400961 -0.940357 0.733694
H	1.355492 -0.636498 1.808462
 19
 Electronic_Energy: -873.640020808  Gyration_radius:  2.90005067561
 C	0.611388 -2.039022 -0.524884
S	0.857439 -0.358138 -0.008719
O	1.552508 -0.339484 1.278112
O	1.873863 0.143347 -1.131674
O	-0.396810 0.356504 -0.142340
H	0.212730 -2.027870 -1.539222
H	1.568058 -2.558365 -0.482008
H	-0.106822 -2.486706 0.163077
N	-3.311867 1.408995 -0.539868
H	-2.367414 1.035407 -0.484511
H	-4.513050 0.185078 0.229293
H	-3.296906 2.336013 -0.127993
H	-3.547968 1.516425 -1.520744
O	-5.136253 -0.482886 0.589154
H	-5.256925 -0.255223 1.513254
O	3.680874 1.288207 0.441666
H	4.620601 1.100793 0.507728
H	2.637952 0.614527 -0.697180
H	3.252003 0.915810 1.226841
 19
 Electronic_Energy: -873.641897529  Gyration_radius:  2.49013698598
 S	-1.648485 -0.135221 -0.165972
O	-1.018808 1.350643 -0.420789
O	-0.900714 -1.057258 -0.997414
H	-1.753805 1.953289 -0.605377
O	-3.087053 -0.001561 -0.310773
C	-1.215766 -0.400225 1.535411
H	-0.126606 -0.421242 1.611100
H	-1.660232 0.394724 2.133162
H	-1.632400 -1.370836 1.809213
N	4.209367 -0.334249 -0.405604
H	3.882295 0.629757 -0.339903
H	4.579481 -0.482062 -1.338133
H	4.972067 -0.453401 0.252413
H	2.593511 -1.115795 0.089694
O	1.666670 -1.142561 0.422912
H	1.103963 -1.420434 -0.310257
O	1.996018 1.653951 0.378153
H	1.751516 0.715274 0.477918
H	1.246091 2.049644 -0.074225
 19
 Electronic_Energy: -873.639147155  Gyration_radius:  2.38193596607
 S	0.517142 -0.494316 0.084456
O	-0.506026 -1.159611 1.160296
O	-0.086878 -0.685297 -1.218304
H	0.018359 -1.627467 1.825713
O	1.831532 -1.066787 0.371817
C	0.485106 1.217638 0.528120
H	-0.544303 1.581237 0.424765
H	0.842876 1.302571 1.554539
H	1.181524 1.714539 -0.151567
N	-3.139136 -0.654431 -0.724066
H	-2.292862 -0.808695 -1.268047
H	-3.940022 -0.901203 -1.294906
H	-3.103196 -1.297200 0.060794
O	3.526728 1.084732 -0.539414
H	4.114182 0.975049 -1.290270
H	3.278325 0.193404 -0.257762
O	-2.609197 1.880478 0.358537
H	-3.095671 2.586627 -0.071370
H	-2.919440 1.037254 -0.046907
 19
 Electronic_Energy: -873.638657030  Gyration_radius:  2.38547766803
 S	-0.436991 -0.079148 0.016629
O	0.483219 0.106941 -1.096751
O	-1.238613 -1.301669 0.055266
H	2.048381 1.244081 -0.752536
O	-1.420823 1.170257 0.089845
C	0.461691 0.098417 1.535020
H	1.184340 -0.719090 1.563233
H	0.988544 1.053569 1.512788
H	-0.243515 0.034373 2.362887
N	3.341464 -1.505987 -0.250352
H	3.358110 -2.167304 0.516292
H	2.474915 -1.610667 -0.766066
H	3.385162 -0.556037 0.107138
O	2.700504 1.589470 -0.124062
H	3.319415 2.117845 -0.632774
O	-3.717312 -0.067877 -0.358885
H	-4.492872 -0.084503 0.207513
H	-2.357745 0.863475 -0.068597
H	-3.289082 -0.934946 -0.296900
 19
 Electronic_Energy: -873.640948947  Gyration_radius:  2.27191318504
 S	-1.121561 -0.091670 0.033414
O	-2.686077 -0.516937 0.105855
O	-0.505878 -0.812953 -1.071752
H	-2.793015 -1.155508 0.826540
O	-0.576755 -0.261167 1.374199
C	-1.284254 1.612129 -0.392952
H	-1.826054 1.670193 -1.337289
H	-1.825201 2.111144 0.410685
H	-0.253418 1.996209 -0.492522
N	1.853682 2.332948 -0.503124
H	2.181467 1.546835 0.067528
H	2.205334 3.184578 -0.077416
H	2.295436 2.253501 -1.413522
O	2.427830 -0.086518 1.190380
H	1.566321 -0.172390 1.615419
H	2.481828 -0.861990 0.606267
O	1.974296 -2.186006 -0.657332
H	1.112900 -1.831879 -0.928067
H	2.461810 -2.368734 -1.463480
 19
 Electronic_Energy: -873.642439637  Gyration_radius:  2.35915636094
 C	-0.240019 -1.354919 -1.110570
S	0.512906 -0.530359 0.264329
O	0.052464 -1.110291 1.501462
O	2.058632 -0.899765 0.090211
O	0.387510 0.925996 0.063074
H	0.176551 -0.929257 -2.024013
H	-0.013800 -2.418395 -1.034450
H	-1.334695 -1.178079 -1.039045
N	-2.500118 1.957358 0.258307
H	-2.830387 2.783431 -0.228474
H	-3.162363 0.307751 -0.195846
H	-1.512867 1.830608 0.041987
H	-2.567464 2.132695 1.255273
O	-3.299011 -0.640781 -0.419587
H	-4.146848 -0.727112 -0.860942
O	3.024319 1.421411 -0.575305
H	3.668875 1.863776 -0.016445
H	2.507416 -0.136752 -0.166128
H	2.158701 1.812518 -0.384758
 19
 Electronic_Energy: -873.639000983  Gyration_radius:  2.49728123968
 S	-1.385079 -0.105042 0.084412
O	-2.917717 -0.583607 -0.174228
O	-0.524364 -1.217757 -0.290006
H	-3.359736 -0.636902 0.685672
O	-1.327538 0.427472 1.435157
C	-1.231450 1.178080 -1.119945
H	-1.354043 0.732919 -2.107276
H	-1.998937 1.925189 -0.918610
H	-0.222194 1.596195 -0.969078
N	1.547694 2.235328 0.082861
H	1.885286 3.171022 -0.117482
H	2.341528 1.596391 -0.006428
H	1.259169 2.221433 1.056715
O	3.751293 0.157546 -0.078533
H	4.412197 0.079981 0.612766
O	2.151691 -2.098231 0.018854
H	1.229841 -1.793066 0.018916
H	2.212912 -2.734665 -0.697590
H	3.243153 -0.676983 -0.058497
 19
 Electronic_Energy: -873.639752590  Gyration_radius:  2.35124926165
 S	1.426029 -0.059417 -0.105431
O	2.263961 0.918629 0.888364
O	2.373201 -1.015330 -0.652248
H	3.201435 0.696326 0.795399
O	0.682802 0.809121 -1.010328
C	0.306724 -0.826249 1.022243
H	0.891352 -1.421736 1.723225
H	-0.271841 -0.048497 1.526513
H	-0.380851 -1.445333 0.428151
N	-2.404847 -1.800628 -0.393736
H	-2.851110 -1.434240 0.443725
H	-2.898322 -2.636896 -0.684545
H	-2.521237 -1.092029 -1.113558
O	-2.526212 0.686150 1.468271
H	-3.033382 1.332970 1.962757
O	-2.058836 1.172590 -1.228626
H	-2.263649 1.914931 -1.801289
H	-1.089253 1.071126 -1.242367
H	-2.485341 1.006664 0.548117
 19
 Electronic_Energy: -873.639085114  Gyration_radius:  2.44356995755
 S	1.421196 0.049223 -0.103207
O	2.502787 -1.030917 0.455825
O	0.529608 -0.669077 -1.005149
H	3.382713 -0.735164 0.180889
O	2.176326 1.184551 -0.601059
C	0.539979 0.450057 1.374348
H	0.119032 -0.472709 1.776347
H	1.236646 0.912215 2.073306
H	-0.254801 1.145409 1.056164
N	-1.703688 2.154812 -0.160909
H	-1.382153 2.153513 -1.124006
H	-2.012618 3.097933 0.049047
H	-2.515588 1.536147 -0.107806
O	-1.748849 -2.003597 -0.069124
H	-1.898114 -2.812343 -0.564664
H	-0.970720 -1.580066 -0.472492
O	-3.754787 -0.077676 0.067801
H	-3.109289 -0.808805 0.029216
H	-4.288977 -0.233990 0.849227
 19
 Electronic_Energy: -873.639085114  Gyration_radius:  2.44356171951
 S	1.421193 0.049235 -0.103204
O	2.502752 -1.030942 0.455822
O	0.529618 -0.669018 -1.005197
H	3.382687 -0.735206 0.180898
O	2.176355 1.184568 -0.600996
C	0.539942 0.450029 1.374341
H	0.118970 -0.472746 1.776295
H	1.236596 0.912153 2.073335
H	-0.254822 1.145401 1.056159
N	-1.703711 2.154806 -0.160910
H	-2.012650 3.097925 0.049043
H	-2.515605 1.536133 -0.107802
H	-1.382178 2.153506 -1.124007
O	-1.748795 -2.003585 -0.069139
H	-1.898050 -2.812348 -0.564654
H	-0.970687 -1.580043 -0.472535
O	-3.754780 -0.077710 0.067809
H	-4.288952 -0.234034 0.849244
H	-3.109266 -0.808824 0.029215
 19
 Electronic_Energy: -873.639295721  Gyration_radius:  2.29139389809
 S	1.246393 -0.198651 -0.125552
O	2.184498 1.121977 0.015047
O	2.140140 -1.343432 -0.185618
H	3.104871 0.834118 -0.068580
O	0.342503 0.058330 -1.241934
C	0.341392 -0.145540 1.388137
H	1.052510 -0.252185 2.207174
H	-0.197246 0.811281 1.412087
H	-0.372779 -0.976449 1.358438
N	-1.568373 2.386489 0.638682
H	-2.176795 1.780958 0.091194
H	-1.090091 3.005889 -0.007031
H	-2.147968 2.957456 1.243770
O	-2.250346 -1.927587 0.832393
H	-2.390109 -2.818935 0.505867
O	-2.419107 0.010307 -1.199418
H	-2.821783 -0.054401 -2.068429
H	-2.500722 -1.327980 0.108116
H	-1.453427 0.029717 -1.337134
 19
 Electronic_Energy: -873.639295722  Gyration_radius:  2.29140396797
 S	-1.246394 -0.198663 -0.125562
O	-2.184570 1.121912 0.015134
O	-0.342530 0.058443 -1.241934
H	-3.104927 0.833985 -0.068435
O	-2.140088 -1.343485 -0.185691
C	-0.341388 -0.145637 1.388130
H	0.197255 0.811176 1.412145
H	-1.052507 -0.252330 2.207160
H	0.372776 -0.976551 1.358386
N	1.568294 2.386520 0.638683
H	2.147836 2.957436 1.243870
H	1.090081 3.005960 -0.007042
H	2.176748 1.780987 0.091237
O	2.250470 -1.927541 0.832374
H	2.500756 -1.327915 0.108078
H	2.390245 -2.818879 0.505828
O	2.419103 0.010353 -1.199413
H	2.821792 -0.054344 -2.068419
H	1.453429 0.029803 -1.337146
 19
 Electronic_Energy: -873.643243251  Gyration_radius:  2.19735132454
 C	-0.685470 -1.007367 1.458123
S	-1.171566 -0.293255 -0.093998
O	-2.400442 -0.910691 -0.538614
O	-1.517866 1.207738 0.277767
O	0.005026 -0.368580 -0.994833
H	0.240358 -0.530327 1.780750
H	-1.506899 -0.903181 2.162589
H	-0.483108 -2.055824 1.233675
N	2.630503 -1.459538 -0.774835
H	3.095503 -1.247771 -1.653250
H	1.624501 -1.383320 -0.950850
H	2.844169 -2.428619 -0.555786
H	2.504832 -0.271756 0.581506
O	2.292997 0.386679 1.244176
H	2.799029 1.182913 1.046479
O	0.693711 2.459960 -0.441772
H	-0.762401 1.819304 0.132747
H	0.889139 1.558467 -0.747112
H	0.611826 3.012317 -1.225465
 19
 Electronic_Energy: -873.642011242  Gyration_radius:  2.21365807337
 S	-1.242930 -0.086703 -0.092847
O	-1.198411 1.462129 0.399022
O	-0.260687 -0.188206 -1.163253
H	-2.112365 1.776225 0.466990
O	-2.622245 -0.406657 -0.350653
C	-0.642382 -0.941312 1.335006
H	0.369661 -0.575517 1.556592
H	-1.342745 -0.765020 2.151330
H	-0.614135 -2.000421 1.071492
N	1.829558 2.136421 -0.532965
H	1.221585 1.673605 -1.202510
H	2.327033 0.738283 0.705052
H	2.543339 2.648550 -1.038805
H	1.259855 2.804601 -0.024892
O	2.394558 -0.049757 1.279317
H	2.538743 -0.790832 0.673298
O	1.851780 -2.020997 -0.737498
H	2.272232 -2.377550 -1.523035
H	1.151105 -1.423842 -1.044725
 19
 Electronic_Energy: -873.640037015  Gyration_radius:  2.41951138999
 S	1.305110 -0.033782 0.016628
O	2.927823 -0.082220 -0.029510
O	0.851554 -0.532424 1.304712
H	3.197464 -0.909450 -0.453920
O	0.826789 -0.714668 -1.184677
C	1.068728 1.710413 -0.083182
H	1.575202 2.154350 0.774104
H	1.493719 2.061839 -1.023004
H	-0.020010 1.891923 -0.043859
N	-2.115602 2.241291 0.031828
H	-2.413716 2.614431 0.927815
H	-2.614767 1.358161 -0.090526
H	-2.454599 2.881984 -0.678507
O	-3.513371 -0.429196 -0.054762
H	-4.301265 -0.832339 -0.418775
H	-2.824732 -1.126057 -0.025560
O	-1.395739 -2.191341 0.063294
H	-0.782528 -1.903805 -0.628909
H	-0.916137 -2.003250 0.878944
 19
 Electronic_Energy: -873.641453317  Gyration_radius:  2.63081522813
 S	1.584059 -0.404767 0.067439
O	2.167895 -0.252563 -1.437593
O	2.633201 -1.007220 0.853950
H	1.433997 -0.327271 -2.064352
O	0.277880 -1.050827 -0.057563
C	1.347536 1.288503 0.543336
H	2.317021 1.785046 0.506231
H	0.619318 1.748031 -0.131863
H	0.954931 1.281476 1.561738
N	-4.223463 -1.427184 -0.246291
H	-4.809525 -0.940617 -0.920628
H	-4.820566 -1.768509 0.501223
H	-3.819343 -2.233761 -0.713440
O	-1.396660 2.599270 -0.429454
H	-1.782655 3.392343 -0.052041
O	-2.171765 0.269373 0.777058
H	-1.827784 1.840900 0.014648
H	-2.877835 -0.314864 0.424497
H	-1.337881 -0.191499 0.607801
 19
 Electronic_Energy: -873.638837363  Gyration_radius:  2.459980136
 S	-1.474215 -0.181000 0.001964
O	-1.977208 1.174653 -0.733528
O	-0.490807 -0.798032 -0.878426
H	-2.935848 1.105702 -0.850365
O	-2.664165 -0.924693 0.381197
C	-0.640940 0.490024 1.409187
H	0.132808 1.178794 1.031535
H	-1.379895 0.990971 2.034443
H	-0.193835 -0.355946 1.934910
N	1.586089 2.166793 -0.178207
H	1.863189 3.131316 -0.029664
H	1.253919 2.095292 -1.135045
H	2.422723 1.584110 -0.102142
O	3.772530 0.069374 0.069194
H	4.313511 -0.054680 0.851756
H	3.185507 -0.709235 0.019426
O	1.920477 -1.995604 -0.082837
H	2.093657 -2.768102 -0.626079
H	1.088108 -1.615501 -0.412681
 19
 Electronic_Energy: -873.640647438  Gyration_radius:  2.44780674505
 S	1.665185 0.007298 -0.014175
O	0.667209 1.313785 -0.045939
O	1.602036 -0.550914 1.316795
H	1.197988 2.080066 -0.307254
O	2.924082 0.460231 -0.582768
C	0.816117 -1.062503 -1.145687
H	-0.176204 -1.284728 -0.737603
H	0.767319 -0.568480 -2.115647
H	1.415681 -1.972319 -1.208067
N	-3.637897 0.580935 -0.981890
H	-3.474228 0.884624 -1.935373
H	-4.628668 0.684875 -0.790607
H	-3.406537 -0.409536 -0.915258
O	-1.988996 -1.659838 0.359625
H	-1.974199 -2.389763 0.982496
O	-1.980291 0.894351 1.270307
H	-1.943083 -0.833616 0.891109
H	-1.107578 1.257955 1.082324
H	-2.537196 1.081704 0.483884
 19
 Electronic_Energy: -873.639137645  Gyration_radius:  2.2921472022
 S	1.262991 -0.000170 -0.092399
O	1.994504 -1.436861 -0.290210
O	0.354945 0.171971 -1.221396
H	2.945517 -1.273107 -0.366604
O	2.312245 0.982939 0.120105
C	0.327175 -0.281504 1.377148
H	-0.350018 -1.125054 1.211325
H	1.028354 -0.467201 2.190503
H	-0.250198 0.640343 1.526082
N	-1.431767 2.379490 0.664316
H	-1.936973 3.063581 1.216438
H	-2.101832 1.875675 0.087370
H	-0.812356 2.885582 0.039378
O	-2.412598 0.080240 -1.217506
H	-1.442521 0.104429 -1.319020
H	-2.771104 -0.081027 -2.093702
O	-2.348636 -1.960793 0.704221
H	-3.114830 -2.003249 1.279952
H	-2.546247 -1.284622 0.031849
 19
 Electronic_Energy: -873.638754028  Gyration_radius:  2.44078097816
 S	1.471091 -0.117108 -0.037142
O	0.762253 -0.090452 1.423370
O	0.638186 -0.932690 -0.910580
H	1.373709 -0.498173 2.053870
O	2.861515 -0.485805 0.169848
C	1.305528 1.577118 -0.509750
H	0.239458 1.854688 -0.448936
H	1.920158 2.174791 0.163476
H	1.674521 1.645503 -1.534499
N	-1.824229 2.385155 -0.230642
H	-2.356166 1.546089 0.015855
H	-2.253999 2.769912 -1.066084
H	-1.970966 3.061623 0.512041
O	-1.787057 -2.245114 -0.321683
H	-2.018241 -2.756684 -1.100637
H	-0.917412 -1.852376 -0.507616
O	-3.424728 -0.122023 0.367265
H	-2.887358 -0.902931 0.128691
H	-3.806085 -0.318848 1.225342
 19
 Electronic_Energy: -873.638367111  Gyration_radius:  2.30206033556
 S	-0.647902 -0.631992 -0.035310
O	0.359785 -1.881992 -0.297473
O	-0.149279 0.034266 1.161334
H	-0.178840 -2.663463 -0.487150
O	-1.999348 -1.169564 -0.041768
C	-0.359868 0.392795 -1.445712
H	0.703450 0.657565 -1.470287
H	-0.661412 -0.166130 -2.331848
H	-1.001096 1.265389 -1.283682
N	-2.578556 2.028778 0.350181
H	-2.004372 2.020905 1.187574
H	-3.222313 1.246605 0.419578
H	-3.122211 2.884457 0.349509
O	2.778554 1.023797 -1.194537
H	3.251917 1.849859 -1.312707
O	2.665656 0.255996 1.468891
H	2.987914 -0.627237 1.665309
H	2.881770 0.782708 -0.253897
H	1.697780 0.202974 1.533990
 19
 Electronic_Energy: -873.639010168  Gyration_radius:  2.28954215604
 S	1.239414 -0.259751 0.137969
O	2.177228 1.033939 -0.168409
O	0.346920 0.131638 1.223616
H	3.098264 0.757034 -0.058683
O	2.132020 -1.390940 0.321493
C	0.317417 -0.375719 -1.363036
H	-0.186750 0.589480 -1.499216
H	1.015067 -0.606582 -2.167927
H	-0.425812 -1.169195 -1.228541
N	-1.274186 2.395056 -0.687972
H	-0.606580 2.811541 -0.046766
H	-1.992674 1.943533 -0.126434
H	-1.706159 3.145755 -1.215067
O	-2.469586 -1.845747 -0.709657
H	-2.632115 -1.156092 -0.041587
H	-3.237129 -1.854204 -1.285038
O	-2.423083 0.193168 1.213914
H	-1.454086 0.163303 1.321814
H	-2.795839 0.043889 2.086303
 19
 Electronic_Energy: -873.639809797  Gyration_radius:  2.58770745599
 C	-0.230200 0.878473 -1.295887
S	0.748256 -0.317708 -0.415766
O	2.089955 -0.367721 -1.000027
O	0.840503 0.343212 1.030636
O	-0.017007 -1.545365 -0.296346
H	-1.152250 1.054156 -0.739532
H	0.349768 1.798561 -1.371512
H	-0.427590 0.466264 -2.285552
N	-2.873668 -1.157675 0.867922
H	-3.507486 -1.631792 0.236458
H	-3.599109 0.711670 0.519765
H	-2.752860 -1.718128 1.703499
H	-1.969036 -1.137524 0.400990
O	-4.127948 1.314486 -0.025246
H	-4.325017 2.078692 0.520706
O	3.427610 0.740814 1.138515
H	3.460455 0.270625 0.289797
H	3.956664 1.538402 1.068281
H	1.786336 0.601872 1.228968
 19
 Electronic_Energy: -873.638331362  Gyration_radius:  2.26911416207
 S	0.353671 -0.633929 -0.145206
O	1.816119 -1.325125 -0.311463
O	0.277661 -0.064223 1.192512
H	1.680415 -2.280882 -0.387008
O	-0.627564 -1.650247 -0.516648
C	0.456278 0.655065 -1.345517
H	1.312172 1.276091 -1.059551
H	0.582699 0.191874 -2.323821
H	-0.490722 1.203309 -1.280129
N	2.852175 1.714440 0.623723
H	3.301278 2.590745 0.864843
H	3.556617 0.984810 0.649404
H	2.166990 1.498981 1.342511
O	-2.495213 1.682974 -0.725185
H	-2.741048 1.049059 -0.024542
H	-3.213939 2.314088 -0.793993
O	-2.731784 -0.317031 1.195999
H	-1.928988 -0.143293 1.704032
H	-2.500858 -1.084170 0.656871
 19
 Electronic_Energy: -873.638079128  Gyration_radius:  2.35719517764
 S	-0.367025 -0.577500 -0.032445
O	-1.635794 -1.511825 0.378271
O	-0.631989 0.010724 -1.329024
H	-1.338995 -2.433127 0.356688
O	0.810337 -1.436526 0.131244
C	-0.443436 0.653074 1.230933
H	-1.418812 1.140869 1.129192
H	-0.324618 0.155562 2.193209
H	0.388390 1.337444 1.024410
N	-3.307220 1.322606 -0.226754
H	-3.952357 2.094421 -0.352437
H	-3.851947 0.471660 -0.134993
H	-2.747737 1.233016 -1.070253
O	2.229892 2.065472 0.211346
H	2.199451 2.587303 -0.593658
O	3.395180 -0.391090 -0.364583
H	4.041921 -0.794604 0.218755
H	2.576448 -0.904869 -0.267039
H	2.770806 1.281604 -0.001099
 19
 Electronic_Energy: -873.637800727  Gyration_radius:  2.27286943176
 S	-1.088528 -0.203432 -0.031618
O	-2.682681 -0.105442 0.257554
O	-0.840362 0.490246 -1.284516
H	-3.099007 0.304752 -0.514250
O	-0.724983 -1.609893 0.089140
C	-0.436935 0.680558 1.355513
H	-0.645023 1.741977 1.217459
H	-0.898784 0.268440 2.252972
H	0.645498 0.518273 1.348428
N	1.093695 2.823927 -0.420400
H	1.583453 3.656997 -0.727266
H	0.548048 2.475737 -1.203298
H	1.787466 2.108074 -0.208974
O	2.661427 0.218554 0.548030
H	3.554540 0.266150 0.894819
O	1.973775 -2.244076 -0.523896
H	2.570273 -0.661561 0.132401
H	2.228326 -3.090795 -0.150209
H	1.009993 -2.179077 -0.416967
 19
 Electronic_Energy: -873.640044719  Gyration_radius:  2.37861422089
 S	1.485487 -0.046042 -0.096686
O	0.730264 -0.816643 1.138585
O	0.628715 -0.210554 -1.257153
H	1.375345 -1.406632 1.555582
O	2.852256 -0.534408 -0.108998
C	1.412469 1.633712 0.460666
H	0.353937 1.898768 0.560832
H	1.963564 1.706044 1.397826
H	1.888254 2.235085 -0.315868
N	-3.845071 0.182790 0.325096
H	-4.654605 0.264625 -0.280287
H	-4.179135 0.155925 1.282313
H	-3.375255 -0.701762 0.123651
O	-1.721148 -1.908176 -0.240528
H	-1.105305 -1.613187 0.441080
H	-1.258388 -1.692457 -1.057643
O	-1.572321 1.752030 -0.298289
H	-2.417169 1.326345 -0.028599
H	-1.260485 1.224127 -1.040531
 19
 Electronic_Energy: -873.639325327  Gyration_radius:  2.25453942495
 S	1.257619 0.081089 -0.061698
O	1.563480 -1.358723 0.643298
O	0.334978 -0.199588 -1.153722
H	2.524161 -1.452544 0.715675
O	2.542001 0.695804 -0.342606
C	0.405047 0.935626 1.228537
H	-0.453655 0.332148 1.533892
H	1.108839 1.105759 2.042875
H	0.033925 1.866468 0.785122
N	-1.732526 2.267384 -0.654758
H	-1.377418 1.825210 -1.496961
H	-2.378352 2.996949 -0.934523
H	-2.250023 1.557935 -0.136359
O	-2.618461 -0.226350 1.061675
H	-3.483489 -0.379947 1.446984
O	-1.741316 -2.069663 -0.785232
H	-1.334870 -2.890545 -0.496371
H	-2.449453 -0.966943 0.445701
H	-1.009631 -1.509198 -1.094081
 19
 Electronic_Energy: -873.640032830  Gyration_radius:  2.20378324161
 S	-1.107129 0.081590 0.050983
O	-2.531703 -0.657381 -0.172666
O	-1.380541 1.406378 0.570776
H	-2.518557 -1.085317 -1.040868
O	-0.376814 -0.044861 -1.212069
C	-0.366724 -0.917531 1.307471
H	-1.054724 -0.948629 2.152315
H	-0.154426 -1.901722 0.883758
H	0.578691 -0.432350 1.568586
N	1.714313 -2.342627 -0.606135
H	2.226015 -1.606301 -0.120258
H	1.305865 -1.915651 -1.431835
H	2.380451 -3.042731 -0.913024
O	2.585828 0.309837 0.890587
H	3.428524 0.558143 1.276185
O	1.421650 2.196010 -0.767410
H	0.926216 1.562500 -1.306384
H	0.740493 2.674129 -0.281531
H	2.308303 1.056195 0.321714
 19
 Electronic_Energy: -873.637519946  Gyration_radius:  2.30121655873
 S	0.724017 -0.620146 -0.191217
O	-0.051332 -2.032641 -0.415771
O	0.131629 0.343402 -1.111809
H	0.608976 -2.685774 -0.688986
O	2.147105 -0.902703 -0.301101
C	0.258660 -0.226650 1.466166
H	-0.836116 -0.200758 1.518120
H	0.678511 -0.992805 2.118140
H	0.711667 0.752123 1.653011
N	2.162138 2.279241 0.528227
H	2.573919 3.121517 0.913847
H	1.602906 2.542288 -0.277022
H	2.914062 1.684984 0.192817
O	-2.936881 -0.117157 1.244005
H	-2.974039 0.433600 0.440335
H	-3.426284 -0.916832 1.039836
O	-2.494471 1.359067 -1.067990
H	-1.578293 1.060158 -1.193923
H	-2.914920 1.329314 -1.929961
 19
 Electronic_Energy: -873.640050139  Gyration_radius:  2.20923436599
 S	-1.118085 -0.094449 0.051141
O	-2.520533 0.680497 -0.187557
O	-0.368270 0.018934 -1.201901
H	-2.466732 1.156284 -1.028852
O	-1.434575 -1.412435 0.561595
C	-0.364938 0.879823 1.320044
H	-0.125868 1.860925 0.902268
H	-1.059962 0.922916 2.158549
H	0.566563 0.372605 1.588224
N	1.677964 2.352911 -0.600399
H	2.339026 3.070716 -0.875865
H	1.289654 1.944487 -1.444930
H	2.192246 1.609757 -0.127399
O	1.461900 -2.176938 -0.767168
H	0.931480 -1.545842 -1.275904
H	0.811995 -2.707941 -0.294710
O	2.615493 -0.282984 0.883565
H	2.342575 -1.034151 0.319183
H	3.480144 -0.504478 1.235442
 19
 Electronic_Energy: -873.639913376  Gyration_radius:  2.45973461399
 S	1.436300 -0.161127 0.218407
O	2.454599 0.534791 -0.840695
O	0.826238 0.933331 0.953283
H	3.263616 0.005280 -0.864407
O	2.185698 -1.184173 0.923208
C	0.230731 -0.888838 -0.852584
H	-0.261305 -0.086294 -1.409687
H	0.746438 -1.596424 -1.507226
H	-0.509717 -1.411144 -0.236680
N	-3.364549 0.459041 0.638522
H	-4.308956 0.781827 0.456698
H	-2.916208 -1.157660 -0.060284
H	-2.728340 1.136023 0.211981
H	-3.222005 0.503986 1.642163
O	-2.575959 -1.994143 -0.453491
H	-3.238301 -2.647835 -0.216224
O	-1.155831 2.214120 -0.594844
H	-0.439454 1.987323 0.020772
H	-1.077074 3.151267 -0.785464
 19
 Electronic_Energy: -873.638022559  Gyration_radius:  2.37669601249
 S	-0.863427 -0.578748 0.204802
O	-0.904018 -2.188459 0.020861
O	-0.086046 -0.298217 1.397219
H	-1.830982 -2.455518 -0.060819
O	-2.253575 -0.128247 0.132724
C	0.030096 -0.067016 -1.232397
H	1.044666 -0.477698 -1.189530
H	-0.514692 -0.414461 -2.109905
H	0.038222 1.025601 -1.201615
N	2.701752 1.028088 1.174252
H	3.336339 1.027058 1.965316
H	1.831767 0.581159 1.465782
H	2.488394 1.995105 0.953704
H	3.149095 0.110241 -0.357522
O	3.136800 -0.386329 -1.206184
H	3.899629 -0.968390 -1.202381
O	-1.707235 2.601850 -0.595997
H	-1.969687 3.373205 -0.089187
H	-2.238176 1.864363 -0.265038
 19
 Electronic_Energy: -873.638867203  Gyration_radius:  2.30577446464
 S	-0.636545 -0.506410 -0.167539
O	0.480395 -1.570269 -0.682235
O	-0.254408 -0.145489 1.187634
H	0.020852 -2.287787 -1.141403
O	-1.937833 -1.117429 -0.409855
C	-0.378825 0.870765 -1.245971
H	0.664689 1.194892 -1.149366
H	-0.609663 0.549559 -2.261904
H	-1.082405 1.634756 -0.906512
N	2.836745 -0.371623 1.291465
H	2.931926 -1.296511 0.884493
H	3.474936 -0.308636 2.076983
H	2.877426 0.849074 -0.078817
H	1.883797 -0.298935 1.642156
O	2.710532 1.431707 -0.856175
H	3.208433 2.237939 -0.707182
O	-2.898229 1.547684 0.838383
H	-3.252656 0.697418 0.556465
H	-2.320531 1.337940 1.579276
 19
 Electronic_Energy: -873.637695911  Gyration_radius:  2.29348352391
 S	-0.499066 -0.707189 -0.196316
O	-2.108289 -0.855953 -0.404724
O	-0.083742 0.424754 -1.019797
H	-2.270802 -1.735115 -0.776024
O	0.078377 -2.017757 -0.441470
C	-0.414503 -0.252556 1.508067
H	-1.007330 0.661495 1.618400
H	-0.815323 -1.079521 2.094215
H	0.650172 -0.091116 1.715460
N	-2.273796 2.252993 0.467238
H	-3.122353 1.783869 0.168888
H	-1.637104 2.255773 -0.324297
H	-2.508141 3.213367 0.691706
O	2.660403 1.130578 -1.179704
H	1.718841 0.933497 -1.312902
H	2.767626 2.072253 -1.331526
O	2.764787 -0.002276 1.357663
H	3.243582 -0.831228 1.286149
H	2.877186 0.441375 0.496161
 19
 Electronic_Energy: -873.639896723  Gyration_radius:  2.26661543433
 S	1.393417 -0.091048 -0.105073
O	0.698847 -0.454974 1.329211
O	0.612030 -0.764550 -1.130244
H	1.385926 -0.812599 1.910610
O	2.806877 -0.389036 0.034658
C	1.096227 1.648898 -0.196059
H	0.005320 1.813970 -0.154943
H	1.621982 2.125282 0.631462
H	1.505855 1.975417 -1.153717
N	-2.116994 1.831202 -0.147010
H	-2.388425 1.314160 0.689342
H	-2.441589 1.268357 -0.929745
H	-2.629946 2.706309 -0.160083
O	-2.357399 -0.702546 1.543997
H	-1.405191 -0.748889 1.679898
H	-2.481521 -0.990925 0.625185
O	-2.200187 -1.071965 -1.286950
H	-2.473988 -1.820454 -1.821792
H	-1.232836 -1.021088 -1.354992
 19
 Electronic_Energy: -873.640462147  Gyration_radius:  2.50680697812
 S	1.483673 -0.023087 -0.010382
O	2.948848 -0.421959 -0.600443
O	0.975268 1.088246 -0.831291
H	3.584719 -0.360539 0.124448
O	1.641212 0.139692 1.441681
C	0.564122 -1.491907 -0.381675
H	0.553885 -1.623806 -1.463416
H	1.043497 -2.333214 0.118047
H	-0.442435 -1.319272 0.012125
N	-1.826678 2.100603 -0.235653
H	-0.839425 2.184569 -0.466726
H	-2.322807 1.855447 -1.087368
H	-4.736081 -1.225280 -0.268658
H	-2.169358 3.001784 0.077622
O	-3.857706 -1.197234 -0.653610
H	-3.256291 -0.978362 0.079337
O	-1.958285 -0.244948 1.155977
H	-1.822508 -0.171634 2.108252
H	-1.924653 0.676533 0.773556
 19
 Electronic_Energy: -873.628773206  Gyration_radius:  5.54696478009
 S	1.563364 -0.935104 -0.091812
O	1.282564 -2.539146 -0.069238
O	0.309145 -0.296134 -0.457599
H	0.402158 -2.687589 -0.443060
O	2.751241 -0.718921 -0.899172
C	1.952097 -0.644887 1.610222
H	1.077044 -0.900551 2.207209
H	2.806855 -1.269733 1.869728
H	2.199990 0.421924 1.692030
N	3.437354 2.249230 -1.335911
H	4.393804 2.505399 -1.555925
H	3.350374 1.238138 -1.428219
H	2.967237 2.465775 0.419921
H	2.834333 2.673859 -2.032452
O	2.704214 2.405842 1.368850
H	2.125305 3.152255 1.536502
O	-13.885966 0.396253 0.013723
H	-13.529836 1.235598 -0.287732
H	-14.704730 0.268140 -0.471465
 19
 Electronic_Energy: -873.642489804  Gyration_radius:  2.39946146622
 S	1.506479 0.021535 -0.030587
O	0.091940 0.412421 0.429666
O	2.513415 1.006872 0.368978
H	-0.940212 -0.106310 -0.777476
O	1.450624 -0.370233 -1.446238
C	1.820181 -1.467722 0.919389
H	1.804834 -1.213688 1.979557
H	1.051425 -2.205352 0.686508
H	2.801793 -1.835556 0.629907
N	-1.983383 1.933491 0.415432
H	-0.922604 1.714905 0.404474
H	-2.352566 1.387197 -0.384654
H	-2.379761 1.581433 1.285618
H	-2.184561 2.921662 0.296210
O	-1.797587 -0.222297 -1.309279
H	-1.553449 -0.550009 -2.184005
O	-3.480100 -1.266353 0.671528
H	-2.917187 -1.086348 -0.086391
H	-3.775113 -2.163895 0.498051
 19
 Electronic_Energy: -873.638367212  Gyration_radius:  2.30450721464
 S	-0.639794 -0.628709 -0.043123
O	0.372100 -1.868239 -0.337499
O	-0.140917 0.011271 1.167394
H	-0.163987 -2.647061 -0.544464
O	-1.989064 -1.172060 -0.059016
C	-0.360022 0.429877 -1.429993
H	0.701703 0.701275 -1.450272
H	-0.659759 -0.110321 -2.328274
H	-1.006761 1.294280 -1.247386
N	-2.623522 1.990594 0.377742
H	-3.208925 2.818195 0.365824
H	-2.071676 2.008270 1.229723
H	-3.228838 1.176783 0.428233
O	2.676071 0.225903 1.467672
H	2.996887 -0.663695 1.635741
H	1.708489 0.173371 1.537103
O	2.776993 1.065588 -1.174429
H	3.248660 1.895233 -1.272593
H	2.884235 0.799881 -0.240889
 19
 Electronic_Energy: -873.639175016  Gyration_radius:  2.28389357768
 S	1.295872 -0.122782 -0.065308
O	0.495672 -0.248059 1.355215
O	0.445710 -0.706389 -1.090419
H	1.047617 -0.767342 1.958573
O	2.625200 -0.659843 0.165866
C	1.323372 1.631850 -0.273043
H	0.281220 1.992350 -0.306311
H	1.888954 2.060779 0.554017
H	1.828694 1.814857 -1.223048
N	-1.808818 2.398663 -0.492867
H	-2.211239 1.592722 -0.005709
H	-2.111241 2.351882 -1.460666
H	-2.220989 3.235162 -0.092617
O	-2.531812 -0.077335 1.068922
H	-1.668556 -0.129986 1.492535
H	-2.552302 -0.860371 0.492173
O	-1.897084 -2.240905 -0.619355
H	-1.068290 -1.838827 -0.923351
H	-2.327817 -2.608195 -1.394170
 19
 Electronic_Energy: -873.637500167  Gyration_radius:  2.2773246413
 S	0.607347 -0.609514 -0.237412
O	-0.421003 -1.848022 -0.491624
O	0.118036 0.518542 -1.020627
H	0.089646 -2.574107 -0.878157
O	1.944040 -1.117211 -0.505740
C	0.353542 -0.297917 1.482768
H	-0.718882 -0.130873 1.632343
H	0.706025 -1.170960 2.032257
H	0.963522 0.585430 1.696485
N	2.576993 1.929109 0.561207
H	3.142893 2.665173 0.968333
H	2.018852 2.336062 -0.182675
H	3.201001 1.251552 0.133930
O	-2.828341 -0.210114 1.191117
H	-2.897158 0.502233 0.530455
H	-2.974258 -1.024612 0.703661
O	-2.436865 1.701858 -0.800651
H	-1.539930 1.388577 -1.001794
H	-2.876409 1.847051 -1.641096
 19
 Electronic_Energy: -873.636637061  Gyration_radius:  2.23369353224
 C	1.823816 -1.378103 -0.544471
S	0.427344 -0.317513 -0.291241
O	0.197907 -0.142895 1.149074
O	0.576513 0.866361 -1.103468
O	-0.750256 -1.222419 -0.869630
H	1.902851 -1.583275 -1.612053
H	2.687873 -0.817559 -0.181328
H	1.672794 -2.293547 0.026515
N	-2.677610 1.913636 -0.577715
H	-2.975838 1.074758 -0.090475
H	-2.316671 2.562260 0.112859
H	-1.907661 1.667964 -1.191480
O	2.891082 1.342376 0.955535
H	2.158987 1.173870 1.556738
H	2.505689 1.869351 0.250500
O	-2.480774 -0.892016 1.122905
H	-2.961064 -1.553206 1.627878
H	-1.758113 -0.557196 1.676394
H	-1.521744 -1.201302 -0.240188
 19
 Electronic_Energy: -873.639190431  Gyration_radius:  2.2110865984
 S	-1.117868 -0.057117 0.045198
O	-2.527090 0.727200 -0.113268
O	-0.411449 0.089462 -1.236749
H	-2.542022 1.151499 -0.981872
O	-1.414433 -1.411218 0.534395
C	-0.323597 0.875799 1.319103
H	-0.104031 1.873257 0.932826
H	-0.984896 0.880577 2.185628
H	0.620032 0.366169 1.537666
N	1.780716 2.320886 -0.556228
H	2.445557 3.025035 -0.856753
H	1.348471 1.925576 -1.385518
H	2.298746 1.564828 -0.108436
O	2.675562 -0.385504 0.821572
H	3.541157 -0.716033 1.070034
H	2.268990 -1.086215 0.269348
O	1.305648 -2.196068 -0.733139
H	0.874918 -1.610267 -1.376215
H	0.569633 -2.552531 -0.213374
 19
 Electronic_Energy: -873.637981779  Gyration_radius:  2.29312566587
 S	-1.177891 -0.212634 -0.172773
O	-2.482386 0.596403 0.366140
O	-0.391354 0.745168 -0.946183
H	-3.269433 0.164270 0.003664
O	-1.657205 -1.421727 -0.815990
C	-0.343097 -0.564977 1.343239
H	-0.060028 0.385540 1.799077
H	-1.025093 -1.132130 1.976698
H	0.550398 -1.160033 1.087707
N	2.346041 -2.142046 0.462310
H	3.050726 -2.429635 1.132858
H	2.693857 -1.316938 -0.031150
H	2.248599 -2.892288 -0.213861
O	2.646689 0.522826 -0.935201
H	2.460837 1.203634 -0.270681
H	1.815685 0.455481 -1.419319
O	1.171180 2.425885 0.670934
H	0.477169 2.177288 0.041102
H	1.244440 3.382702 0.645069
 19
 Electronic_Energy: -873.635377812  Gyration_radius:  2.33246121243
 S	-0.416360 -0.730579 0.029285
O	-1.644926 -1.764162 0.268677
O	-0.671678 -0.013727 -1.208825
H	-1.282420 -2.662022 0.265152
O	0.802268 -1.532182 0.139342
C	-0.592282 0.361057 1.403726
H	-1.565676 0.848781 1.313289
H	-0.502463 -0.227390 2.316528
H	0.228955 1.088629 1.296957
N	1.915610 2.177999 0.476914
H	2.456100 2.785045 1.083678
H	1.566132 2.745927 -0.288123
H	2.550241 1.481302 0.083527
O	-2.698870 1.917428 -0.485506
H	-2.097130 1.388343 -1.027674
H	-3.546032 1.905034 -0.936049
O	3.326055 -0.318980 -0.535013
H	3.552216 -0.533811 -1.442668
H	2.543457 -0.849929 -0.323330
 19
 Electronic_Energy: -873.634902372  Gyration_radius:  2.26460376189
 S	0.635042 -0.662671 -0.116138
O	2.187043 -1.123460 -0.215394
O	0.447421 0.046878 1.161029
H	2.234774 -2.067752 -0.006373
O	-0.181907 -1.851579 -0.354803
C	0.551004 0.480763 -1.454996
H	1.197257 1.326879 -1.210372
H	0.860074 -0.034065 -2.364072
H	-0.502650 0.796982 -1.500807
N	-2.649781 1.202782 -1.054110
H	-2.801611 2.147324 -0.715541
H	-2.781891 0.570169 -0.262954
H	-3.382167 1.000481 -1.726518
O	-2.476708 -0.783807 1.344678
H	-1.700314 -0.383882 1.752513
H	-2.113647 -1.526504 0.846810
O	1.393411 2.750497 0.661721
H	1.072967 1.983045 1.154267
H	2.044892 3.177782 1.222156
 19
 Electronic_Energy: -873.636153363  Gyration_radius:  2.71871691393
 S	-1.727109 -0.257113 -0.161032
O	-1.483420 0.621528 1.191586
O	-1.292465 0.572355 -1.268113
H	-2.267484 0.524111 1.750096
O	-3.094773 -0.747526 -0.095623
C	-0.578220 -1.586361 0.065547
H	0.429460 -1.167436 0.194827
H	-0.892564 -2.159132 0.938125
H	-0.640000 -2.197351 -0.836703
N	0.996702 2.318568 -0.095137
H	1.898338 0.734035 0.337567
H	0.478218 2.620202 0.723330
H	1.499843 3.118304 -0.462768
H	0.310792 2.021013 -0.785501
O	2.171744 -0.183749 0.553076
H	3.071568 -0.294915 0.217137
O	4.922802 -0.693385 -0.246851
H	5.401557 -0.922644 0.554247
H	5.045301 -1.427982 -0.853759
 19
 Electronic_Energy: -873.639311571  Gyration_radius:  2.22417539498
 S	-1.177819 -0.151417 0.037605
O	-2.669323 -0.581317 -0.428266
O	-0.226923 -0.903219 -0.763663
H	-3.104870 -1.021275 0.316818
O	-1.137096 -0.242836 1.488144
C	-1.164001 1.542735 -0.486827
H	-1.316484 1.570473 -1.565790
H	-1.955140 2.073118 0.042005
H	-0.178885 1.932690 -0.221784
N	1.774712 1.075095 1.366801
H	2.451003 1.712606 1.774756
H	2.191639 0.140915 1.360139
H	0.976772 1.031142 1.994591
O	2.165731 0.778833 -1.504035
H	1.967749 1.053907 -0.587347
H	1.399811 0.258410 -1.769241
O	2.661354 -1.587269 0.197231
H	2.877570 -0.986681 -0.531604
H	1.747016 -1.838242 0.023840
 19
 Electronic_Energy: -873.637603268  Gyration_radius:  2.29270583618
 S	-1.263515 0.007775 -0.058434
O	-1.459327 1.431027 -0.808089
O	-0.409370 -0.815993 -0.911874
H	-2.392849 1.509750 -1.053472
O	-2.585642 -0.485588 0.287770
C	-0.350675 0.509674 1.368694
H	0.496803 1.139237 1.053035
H	-1.032071 1.054913 2.021917
H	0.005284 -0.408396 1.841698
N	2.261470 2.221328 0.466964
H	2.958495 2.501906 1.148428
H	2.161401 2.984232 -0.194312
H	2.620939 1.410202 -0.041221
O	2.592593 -0.410080 -0.971008
H	2.486252 -1.121944 -0.322000
H	1.726496 -0.369082 -1.393205
O	1.294433 -2.443209 0.624907
H	0.574036 -2.247437 0.006997
H	1.423716 -3.394383 0.612511
 19
 Electronic_Energy: -873.640875859  Gyration_radius:  2.38492765204
 S	1.481596 -0.135836 0.060971
O	-0.048431 -0.050469 -0.361189
O	1.889436 -1.493309 -0.246039
H	-0.543406 0.786263 -0.033702
O	1.608081 0.386143 1.412957
C	2.271690 1.093204 -0.959162
H	2.118028 0.845424 -2.003860
H	1.812168 2.059926 -0.703819
H	3.334344 1.095227 -0.709014
N	-3.604115 0.446626 -0.367743
H	-2.320188 1.523496 -0.110098
H	-4.552213 0.726939 -0.143285
H	-3.601675 0.147783 -1.341589
H	-3.371892 -0.380564 0.177876
O	-1.549524 1.769022 0.378117
H	-1.584404 1.946763 1.322395
O	-1.969230 -2.078910 0.138154
H	-1.166116 -1.560572 -0.045108
H	-1.674180 -2.962734 0.367858
 19
 Electronic_Energy: -873.637735341  Gyration_radius:  2.94024988586
 C	-0.213165 -1.593828 0.586856
S	-1.413451 -0.559583 -0.207235
O	-2.423147 -1.382603 -0.841333
O	-2.033344 0.176020 1.075599
O	-0.715949 0.450323 -1.013121
H	0.578282 -0.964720 0.992476
H	-0.713136 -2.168552 1.364429
H	0.188086 -2.249794 -0.186205
N	5.520870 0.417726 -0.395553
H	6.060253 -0.418225 -0.593182
H	6.049620 0.983610 0.258965
H	5.434534 0.941242 -1.263098
H	3.858119 -0.085646 0.453257
O	2.959408 -0.322336 0.753436
H	2.403944 -0.077329 0.012187
O	-1.985020 2.690231 0.115449
H	-1.384164 3.270556 0.591101
H	-2.171927 1.134920 0.840330
H	-1.471078 2.333070 -0.627009
 19
 Electronic_Energy: -873.639352011  Gyration_radius:  2.21698312753
 S	-1.178781 -0.114001 -0.122213
O	-2.680720 -0.627973 0.202389
O	-1.086926 0.223016 -1.526119
H	-2.653565 -1.585189 0.349352
O	-0.268132 -1.108990 0.441945
C	-1.159426 1.368116 0.850751
H	-1.982663 2.000198 0.517559
H	-1.261330 1.099685 1.901679
H	-0.195112 1.842660 0.656057
N	1.820029 1.427535 -0.964481
H	1.044236 1.574065 -1.604578
H	2.242047 0.531874 -1.221192
H	2.505660 2.154542 -1.142315
O	2.091306 0.285892 1.705988
H	1.320284 -0.288850 1.761179
H	1.935537 0.825428 0.906126
O	2.639732 -1.481487 -0.606116
H	2.849772 -1.128707 0.271023
H	1.709899 -1.726797 -0.537323
 19
 Electronic_Energy: -873.637025911  Gyration_radius:  2.21096631529
 S	-1.080597 -0.005980 0.020264
O	-2.527159 -0.695800 -0.221159
O	-1.318939 1.382124 0.391568
H	-3.145572 -0.013409 -0.522170
O	-0.252690 -0.259560 -1.156535
C	-0.497540 -0.963208 1.379747
H	-1.181093 -0.816135 2.215343
H	-0.455176 -2.006591 1.065114
H	0.515941 -0.575563 1.588961
N	2.440674 0.226902 1.239828
H	3.165732 0.390905 1.929231
H	2.348081 1.067974 0.670285
H	2.745978 -0.527621 0.627281
O	1.344504 2.377967 -0.744171
H	1.098041 1.686272 -1.367782
H	0.530358 2.544184 -0.254568
O	1.998683 -2.003570 -0.830961
H	2.356418 -2.417839 -1.619247
H	1.256175 -1.454853 -1.123881
 19
 Electronic_Energy: -873.636756012  Gyration_radius:  2.30769973997
 S	0.548750 0.091536 0.468173
O	-0.823234 0.256546 1.266993
O	1.636482 0.219744 1.414268
H	-1.468646 0.767021 0.710135
O	0.502666 0.990989 -0.692047
C	0.466961 -1.584134 -0.110784
H	0.410072 -2.239390 0.758580
H	-0.416525 -1.686727 -0.742234
H	1.387059 -1.750552 -0.675694
N	-3.367723 -1.372957 -0.419080
H	-3.234563 -2.129103 -1.078919
H	-2.825481 -1.555474 0.416804
H	-3.061738 -0.498145 -0.831198
O	-2.191664 1.582151 -0.608061
H	-1.358052 1.808066 -1.048841
H	-2.716478 2.382798 -0.526723
O	3.258450 -0.280096 -1.254014
H	3.519051 -0.051863 -0.355676
H	2.696003 0.449620 -1.535858
 19
 Electronic_Energy: -873.637061342  Gyration_radius:  2.37234640883
 S	0.458473 -0.475042 -0.052438
O	-0.549980 -1.366165 0.877075
O	-0.255377 -0.193788 -1.284792
H	-0.040571 -2.101872 1.245673
O	1.717502 -1.220265 -0.079723
C	0.634969 1.000176 0.908844
H	-0.348396 1.483533 0.945858
H	1.009405 0.719658 1.893251
H	1.377296 1.610588 0.388610
N	-3.403921 -0.516058 -0.271314
H	-3.471643 -0.694004 -1.267827
H	-2.666789 -1.113325 0.093083
H	-2.744387 1.199878 0.041547
H	-4.281257 -0.786859 0.158811
O	-2.259804 2.046240 0.165432
H	-1.998549 2.307010 -0.722346
O	3.629850 0.927883 -0.217338
H	4.297034 1.012943 -0.901707
H	3.292395 0.023233 -0.275031
 19
 Electronic_Energy: -873.630036296  Gyration_radius:  8.47415553773
 S	-6.642367 -0.136347 -0.029522
O	-6.776456 0.774717 1.313053
O	-7.837635 0.046499 -0.820752
H	-6.727225 0.182671 2.077480
O	-6.221653 -1.459103 0.401728
C	-5.292997 0.706105 -0.824538
H	-5.582281 1.745512 -0.978411
H	-4.408888 0.627797 -0.193063
H	-5.132915 0.208580 -1.781841
N	12.078704 -0.963168 0.646312
H	10.594122 -1.022691 -0.459207
H	12.015448 0.048297 0.770025
H	12.075193 -1.395985 1.563346
H	12.967520 -1.175116 0.206303
O	9.857262 -0.654289 -1.001321
H	9.069244 -1.159213 -0.790080
O	10.689190 1.680616 0.239103
H	10.202666 1.029098 -0.300526
H	10.726376 2.490629 -0.273129
 19
 Electronic_Energy: -873.637464494  Gyration_radius:  2.66983385248
 S	1.855681 0.154021 0.136419
O	1.801012 -0.788937 -1.193723
O	1.719455 1.526277 -0.303097
H	2.572571 -1.372405 -1.168400
O	3.018659 -0.275907 0.898288
C	0.355691 -0.342991 0.941844
H	-0.466365 -0.085030 0.269101
H	0.394121 -1.412992 1.141137
H	0.295969 0.224296 1.871814
N	-3.876925 1.075370 0.606821
H	-4.819176 1.313324 0.316680
H	-3.849348 0.075292 0.808521
H	-2.586129 0.964052 -0.693941
H	-3.679553 1.580179 1.463979
O	-1.926310 0.468056 -1.233149
H	-1.464407 1.078597 -1.811928
O	-2.810417 -1.741969 0.147771
H	-3.090479 -2.575862 -0.235063
H	-2.412977 -1.223586 -0.572133
 19
 Electronic_Energy: -873.632542743  Gyration_radius:  3.76136801948
 C	1.411279 1.830201 0.404506
S	2.367742 0.371815 -0.015579
O	2.408661 -0.478950 1.188459
O	1.518854 -0.360001 -1.088581
O	3.619694 0.851022 -0.584225
H	1.435467 2.498659 -0.464681
H	0.385791 1.541238 0.643828
H	1.880998 2.276299 1.284738
N	0.622617 -2.489102 -0.207576
H	0.875432 -3.231400 -0.859277
H	-0.373485 -2.558069 -0.027752
H	1.136696 -2.637752 0.664737
H	1.076926 -1.352745 -0.642593
O	-4.742689 -0.334150 0.978823
H	-4.696061 0.109261 1.829798
O	-6.877683 0.677355 -0.670829
H	-5.493814 0.082377 0.495075
H	-6.635412 0.714505 -1.603347
H	-7.717102 0.208896 -0.634432
 19
 Electronic_Energy: -873.634453390  Gyration_radius:  2.45943524878
 S	-0.153887 -0.786343 0.081517
O	-1.308757 -1.923394 -0.095736
O	1.053366 -1.413474 -0.432106
H	-1.998793 -1.760462 0.559384
O	-0.210943 -0.310518 1.452939
C	-0.718148 0.474719 -1.020861
H	-0.723324 0.015646 -2.008780
H	-1.719407 0.758438 -0.686998
H	-0.018410 1.320053 -0.967858
N	3.553666 0.250401 -0.101426
H	2.895381 -0.507392 -0.271862
H	2.379833 1.642795 0.086865
H	4.157357 -0.025062 0.666283
H	4.127295 0.382605 -0.924973
O	1.663571 2.318793 0.096692
H	1.377678 2.371612 1.011523
O	-3.764932 1.338062 -0.004933
H	-3.720181 2.037437 0.648347
H	-4.320454 1.668953 -0.715888
 19
 Electronic_Energy: -873.638567474  Gyration_radius:  2.39979892481
 S	1.434384 0.007311 0.185355
O	0.675864 -0.852949 -0.973445
O	2.848369 -0.287828 0.069363
H	-0.160044 -1.224440 -0.618243
O	0.720954 -0.238589 1.434655
C	1.106855 1.662794 -0.389780
H	1.369013 1.724974 -1.447188
H	0.040541 1.823073 -0.223264
H	1.715026 2.346265 0.208365
N	-2.931462 0.058511 0.842259
H	-2.613320 0.078878 1.801475
H	-2.513299 -0.759324 0.403728
H	-3.935519 -0.091257 0.850151
H	-2.390496 1.514807 -0.161836
O	-2.017186 2.271443 -0.672823
H	-2.427382 3.069293 -0.323229
O	-1.618311 -2.509724 -0.534851
H	-1.700353 -2.718125 -1.490470
H	-1.332718 -3.326272 -0.105483
 19
 Electronic_Energy: -873.637249014  Gyration_radius:  2.61718612443
 C	1.717197 0.416880 -1.747537
S	1.476691 0.346618 0.019484
O	1.711698 -1.193327 0.337197
O	2.527094 1.113913 0.653548
O	0.067244 0.665319 0.297924
H	1.584204 1.452486 -2.058151
H	2.729791 0.077495 -1.963685
H	0.975508 -0.227473 -2.218362
N	-2.747678 1.196407 1.078890
H	-1.782659 0.917813 0.944472
H	-3.050847 0.872611 1.991853
H	-2.759224 2.212490 1.103486
H	-3.803811 0.489597 -0.364810
O	-4.182546 -0.106031 -1.049845
H	-4.867538 0.352497 -1.538864
O	-0.448261 -2.514720 0.438286
H	0.879724 -1.701601 0.315784
H	-0.882464 -2.233975 1.242048
H	-1.121018 -2.355179 -0.249391
 19
 Electronic_Energy: -873.634335196  Gyration_radius:  2.32656290603
 S	0.667234 -0.500983 -0.247030
O	-0.256297 -1.770441 -0.647635
O	0.140941 0.683701 -0.917363
H	0.201487 -2.268719 -1.340938
O	2.050785 -0.872256 -0.520393
C	0.327808 -0.411913 1.481238
H	-0.760301 -0.292933 1.605556
H	0.696109 -1.329125 1.940722
H	0.884914 0.458752 1.835110
N	-2.917743 -0.100859 1.466136
H	-3.391921 -0.991894 1.361631
H	-3.034951 0.411218 0.590274
H	-3.400533 0.413704 2.195102
O	-2.658138 1.197831 -1.256073
H	-1.696614 1.072257 -1.250791
H	-2.813540 2.068489 -1.628138
O	2.700354 1.804508 0.735470
H	3.075033 1.038316 0.285875
H	2.200767 2.266408 0.055644
 19
 Electronic_Energy: -873.638789134  Gyration_radius:  3.32853400863
 C	-3.443219 -0.062280 -1.018995
S	-2.127374 -0.272703 0.158958
O	-2.271071 -1.635282 0.663984
O	-0.847528 -0.156364 -0.763631
O	-2.088088 0.817330 1.119303
H	-3.367170 0.915832 -1.495904
H	-3.356975 -0.865649 -1.755427
H	-4.378771 -0.150145 -0.456994
N	0.657928 1.652248 0.125743
H	-0.201961 0.589412 -0.433938
H	0.103911 1.987390 0.927968
H	1.564760 1.348880 0.490333
H	0.778542 2.405475 -0.545746
O	3.597106 0.338179 -0.312882
H	3.148531 -0.359331 -0.824154
O	6.315525 -0.790777 0.070870
H	4.485635 -0.030826 -0.187450
H	7.141395 -0.272664 -0.217764
H	6.526374 -0.981873 0.968376
 19
 Electronic_Energy: -873.634888262  Gyration_radius:  2.28109314914
 S	1.243642 0.039114 -0.069396
O	2.790265 -0.414281 -0.255446
O	0.517391 -0.440561 -1.236327
H	3.331069 0.386903 -0.315659
O	1.250560 1.457240 0.246049
C	0.791456 -0.935147 1.337704
H	1.021592 -1.976072 1.109171
H	1.364713 -0.580315 2.193686
H	-0.287151 -0.811532 1.489205
N	-2.025238 2.090143 0.263959
H	-1.098341 2.472579 0.108564
H	-2.357332 1.711344 -0.617448
H	-1.925399 1.304207 0.899355
O	-2.382985 -1.004933 1.253019
H	-3.213416 -0.764481 1.669926
O	-2.290153 -0.668401 -1.491209
H	-1.327348 -0.549291 -1.548472
H	-2.528044 -1.304768 -2.169496
H	-2.531314 -0.967023 0.288882
 19
 Electronic_Energy: -873.634399327  Gyration_radius:  2.35217738821
 S	-0.672577 -0.515771 0.252522
O	0.106719 -1.909655 0.537545
O	-0.061880 0.515618 1.077856
H	-0.527562 -2.524347 0.935074
O	-2.094560 -0.794496 0.435400
C	-0.273500 -0.238787 -1.443632
H	0.823482 -0.197241 -1.533662
H	-0.700890 -1.058045 -2.022254
H	-0.752792 0.709517 -1.698111
N	2.985774 -0.159690 -1.410392
H	3.491839 0.326101 -2.143275
H	3.419937 -1.069794 -1.296974
H	3.121443 0.359514 -0.541244
O	2.671235 1.372910 1.162939
H	1.728025 1.148913 1.197465
H	2.991951 1.304854 2.064799
O	-2.703697 1.851557 -0.733154
H	-2.975070 1.046668 -0.273990
H	-2.461074 2.469259 -0.038345
 19
 Electronic_Energy: -873.637301917  Gyration_radius:  2.29306044429
 S	1.320451 -0.021245 -0.177958
O	0.653914 -0.669454 1.179762
O	0.465606 -0.454791 -1.265074
H	1.372207 -0.958261 1.761300
O	2.726881 -0.377933 -0.146961
C	1.100804 1.711156 0.107105
H	0.033123 1.913489 0.297690
H	1.724671 1.993521 0.955612
H	1.442141 2.212577 -0.800537
N	-2.050068 2.221906 0.616851
H	-2.470871 3.087296 0.294469
H	-2.406805 2.048785 1.551201
H	-2.389990 1.466618 0.014069
O	-1.814346 -2.235497 0.701585
H	-1.591464 -3.049545 0.242571
H	-0.972433 -1.807701 0.909149
O	-2.526026 -0.170483 -1.131515
H	-2.524412 -0.921740 -0.515813
H	-1.645968 -0.200127 -1.525347
 19
 Electronic_Energy: -873.635963773  Gyration_radius:  2.21720353921
 S	-1.198857 -0.149373 -0.046203
O	-1.292311 1.379214 0.506909
O	-0.228209 -0.111887 -1.136971
H	-2.229392 1.618000 0.558622
O	-2.556208 -0.591277 -0.305620
C	-0.483169 -0.989937 1.332476
H	0.481268 -0.504501 1.557605
H	-1.190662 -0.943961 2.160337
H	-0.316012 -2.020219 1.011463
N	2.473097 0.192201 1.263735
H	3.213708 0.334003 1.941543
H	2.437371 1.009949 0.655662
H	2.721874 -0.606092 0.681819
O	1.477101 2.299616 -0.809679
H	0.994294 1.558658 -1.198671
H	0.818441 2.748079 -0.271733
O	1.890817 -2.020435 -0.812875
H	2.274104 -2.455583 -1.577678
H	1.234523 -1.396009 -1.154825
 19
 Electronic_Energy: -873.634137652  Gyration_radius:  5.07737896055
 C	-2.188306 -1.337311 -1.404621
S	-2.641507 -0.590552 0.145473
O	-2.044117 -1.364822 1.234532
O	-1.891256 0.816587 0.054036
O	-4.085345 -0.335172 0.134826
H	-2.571327 -0.720476 -2.217123
H	-1.101426 -1.408588 -1.440209
H	-2.638979 -2.330247 -1.425489
N	8.090768 0.116196 1.352834
H	8.696859 -0.505221 1.877842
H	7.130803 -0.111814 1.587801
H	8.270287 1.062994 1.671037
H	8.585583 0.165838 -0.492644
O	8.924875 0.297353 -1.399593
H	8.585615 -0.432046 -1.922048
O	-4.005369 2.416762 -0.193888
H	-4.580130 1.651895 -0.034369
H	-4.247658 3.096359 0.440337
H	-2.561358 1.544978 -0.054119
 19
 Electronic_Energy: -873.627912496  Gyration_radius:  6.19459075548
 S	-2.770863 -0.927231 0.107630
O	-2.340771 -0.668686 -1.437857
O	-1.579331 -0.682901 0.904920
H	-2.690083 -1.396717 -1.971822
O	-3.430779 -2.219292 0.159825
C	-3.930671 0.383631 0.381904
H	-3.430767 1.339950 0.187014
H	-4.782546 0.226352 -0.279531
H	-4.235628 0.307359 1.426939
N	16.232480 -0.339660 -0.037164
H	16.306585 -0.021525 0.922072
H	15.584528 -1.118256 -0.065122
H	15.847793 0.414626 -0.593860
O	-2.173694 2.970779 -0.179656
H	-2.116383 3.826665 0.249866
O	0.126446 1.464605 0.133985
H	-1.288524 2.564764 -0.101982
H	-0.298946 0.667134 0.488808
H	0.579488 1.185137 -0.665459
 19
 Electronic_Energy: -873.638854856  Gyration_radius:  2.37768039827
 C	-0.381469 1.755703 -0.039061
S	-1.384709 0.293103 0.094088
O	-0.765341 -0.639728 -1.054221
O	-1.099667 -0.368180 1.372057
O	-2.743160 0.637836 -0.256162
H	-0.715822 2.428455 0.750142
H	0.664309 1.473119 0.079766
H	-0.553863 2.199698 -1.019880
N	2.266389 -0.037596 -1.411780
H	2.760453 0.355245 -2.205861
H	2.681379 -0.941795 -1.201535
H	3.026030 0.751676 0.219336
H	1.299929 -0.196589 -1.680975
O	3.628675 0.863855 0.972955
H	3.212650 1.512422 1.543498
O	0.476828 -2.458022 0.356503
H	0.338187 -3.401844 0.465486
H	-0.304074 -1.415086 -0.637500
H	0.191580 -2.012072 1.169895
 19
 Electronic_Energy: -873.636362715  Gyration_radius:  3.05777365781
 C	-1.385972 2.207922 0.236395
S	-1.136790 0.477857 -0.081014
O	0.287204 0.215766 -0.135095
O	-1.745419 -0.145448 1.259710
O	-1.979502 0.056749 -1.198828
H	-2.456316 2.394266 0.322478
H	-0.862435 2.464451 1.157898
H	-0.960733 2.748069 -0.610462
N	5.876084 -0.377613 0.421705
H	6.273740 -0.886078 -0.362453
H	6.245142 -0.776260 1.277871
H	6.186863 0.585969 0.358851
H	3.954250 -0.368559 -0.145079
O	3.190420 -0.343072 -0.745687
H	2.404626 -0.173952 -0.215509
O	-3.163044 -2.108878 0.158804
H	-3.061836 -1.736591 -0.729704
H	-2.751633 -2.977901 0.143416
H	-2.317055 -0.924311 1.017373
 19
 Electronic_Energy: -873.637200328  Gyration_radius:  2.22546182823
 S	1.253592 -0.003754 0.018506
O	0.147828 -0.433161 -1.067255
O	1.251874 1.451701 -0.049901
H	0.123831 -1.396009 -1.251931
O	2.474042 -0.750445 -0.201724
C	0.526343 -0.491736 1.568078
H	-0.472369 -0.045685 1.644746
H	0.479682 -1.581942 1.600066
H	1.195095 -0.122082 2.347866
N	-1.708199 -2.527654 -0.619337
H	-2.461232 -2.094848 -1.143501
H	-1.358599 -1.825537 0.021142
H	-2.091350 -3.295766 -0.081569
O	-2.447750 0.268464 0.794006
H	-3.261152 0.499868 1.246448
O	-1.352513 2.539331 -0.509858
H	-2.178524 1.079293 0.304976
H	-0.420143 2.354286 -0.310902
H	-1.401222 2.525361 -1.468691
 19
 Electronic_Energy: -873.631937369  Gyration_radius:  3.46767306134
 S	2.205020 0.077971 -0.006302
O	3.362627 1.000192 -0.668528
O	1.594001 -0.706201 -1.058445
H	3.165929 1.925647 -0.463675
O	1.391987 0.947159 0.830539
C	3.195567 -0.992797 1.005712
H	3.900159 -1.520356 0.362905
H	3.715639 -0.391596 1.750008
H	2.511596 -1.698468 1.478636
N	-1.550254 -0.183791 -0.322115
H	-1.190084 0.392760 0.433765
H	-3.283747 -0.696393 -0.157440
H	-1.538165 0.398547 -1.154776
H	-0.861176 -0.914033 -0.482635
O	-4.234913 -0.959550 -0.170319
H	-4.296488 -1.795880 0.296302
O	-6.290311 0.863530 0.377509
H	-6.769193 0.879719 -0.454927
H	-5.543556 0.254794 0.227155
 19
 Electronic_Energy: -873.633783962  Gyration_radius:  2.31446772389
 S	0.686396 -0.491241 -0.275936
O	-0.207916 -1.725405 -0.822454
O	0.141840 0.750591 -0.814435
H	0.239919 -2.104371 -1.594455
O	2.060466 -0.796242 -0.572123
C	0.330775 -0.602850 1.447306
H	-0.758191 -0.490176 1.571654
H	0.687350 -1.570348 1.800308
H	0.888973 0.218059 1.903628
N	-2.910767 -0.309924 1.377840
H	-3.029143 0.322574 0.585067
H	-3.426240 0.075733 2.161967
H	-3.351931 -1.189966 1.131357
O	2.577020 1.822140 0.875900
H	2.005446 2.230341 0.221793
H	3.038239 1.131248 0.391941
O	-2.629490 1.386890 -1.113803
H	-1.673589 1.225848 -1.107309
H	-2.747805 2.293688 -1.404353
 19
 Electronic_Energy: -873.631105188  Gyration_radius:  2.71036550199
 S	-0.761625 -0.603070 -0.063619
O	-2.287986 -1.143843 -0.174535
O	-0.539605 0.355086 -1.132400
H	-2.251855 -2.089815 -0.379451
O	0.095016 -1.782577 0.014204
C	-0.825657 0.245615 1.486745
H	-1.590448 1.024478 1.388230
H	-1.060976 -0.479150 2.265582
H	0.170004 0.670683 1.629911
N	-2.983869 2.127663 -0.057154
H	-3.336237 3.075736 0.013889
H	-3.764471 1.523293 -0.291502
H	-2.330267 2.090215 -0.834281
O	5.185901 0.632490 -0.104379
H	5.417087 1.093104 0.704859
O	2.361395 0.194619 0.001388
H	2.114448 -0.738397 -0.021788
H	4.228501 0.480082 -0.054727
H	1.913466 0.585357 -0.757429
 19
 Electronic_Energy: -873.633914889  Gyration_radius:  2.15551054554
 C	-0.793395 -0.842172 -1.435965
S	-1.317850 0.068046 0.038308
O	-2.661414 -0.364551 0.392386
O	-0.266955 -0.329708 1.073189
O	-1.134476 1.494221 -0.287726
H	0.277559 -0.666166 -1.483089
H	-1.014786 -1.903108 -1.288067
H	-1.328774 -0.454420 -2.306919
N	1.664539 1.977891 0.322070
H	2.322214 0.860012 -0.316623
H	0.696905 1.630863 0.439182
H	2.033748 2.091922 1.264607
H	1.524279 2.933376 -0.002022
O	2.710282 -0.107347 -0.649485
H	2.807664 -0.264410 -1.598049
O	1.600969 -1.888636 0.577855
H	1.986648 -2.194105 1.411470
H	0.692062 -1.363235 0.791756
H	2.209428 -0.983499 -0.013615
 19
 Electronic_Energy: -873.628928841  Gyration_radius:  4.40291756478
 C	-2.529565 -2.091107 -0.051699
S	-2.748352 -0.331624 -0.178269
O	-4.072889 0.015789 0.309534
O	-1.631107 0.125330 0.884343
O	-2.329093 0.126767 -1.497954
H	-1.512423 -2.341759 -0.352540
H	-2.727667 -2.394402 0.977224
H	-3.256554 -2.542644 -0.728889
N	6.297383 -0.937679 0.964234
H	7.464026 -0.078594 -0.329365
H	6.130330 -1.931153 0.854076
H	6.586931 -0.768310 1.922525
H	5.423585 -0.451151 0.789551
O	7.963286 0.469691 -0.973882
H	8.778706 -0.004628 -1.169883
O	-1.059297 2.713656 0.412440
H	-0.606520 2.906395 -0.415938
H	-1.439956 1.080984 0.715347
H	-0.738320 3.331778 1.074913
 19
 Electronic_Energy: -873.631646904  Gyration_radius:  3.70308304599
 C	3.519662 1.269236 0.217728
S	2.394718 -0.016432 -0.272471
O	1.005030 0.731359 -0.025956
O	2.576495 -0.280173 -1.684412
O	2.481673 -1.126651 0.678477
H	4.527858 0.887744 0.052894
H	3.333130 2.140328 -0.410175
H	3.355383 1.497116 1.270096
N	-6.310355 -0.794332 -0.878313
H	-5.683576 0.740338 0.057998
H	-6.886295 -1.311568 -0.226370
H	-6.858456 -0.640116 -1.717493
H	-5.518790 -1.378487 -1.125991
O	-5.338523 1.477604 0.698263
H	-5.218302 2.222243 0.105058
O	-0.286872 -1.204339 1.246290
H	0.373859 0.103405 0.422793
H	0.529317 -1.710866 1.370059
H	-0.717532 -1.124721 2.101191
 19
 Electronic_Energy: -873.629032890  Gyration_radius:  3.39225037964
 C	1.137325 -2.076700 0.748444
S	1.612342 -0.647973 -0.201475
O	2.737004 -0.990854 -1.054227
O	0.424448 -0.052272 -0.804111
O	2.125636 0.258301 1.016551
H	0.309480 -1.801610 1.400717
H	0.828698 -2.833937 0.027646
H	1.998089 -2.419321 1.320734
N	-4.472287 0.611827 -1.340195
H	-3.467122 0.683980 -1.199143
H	-4.830208 1.535991 -1.557635
H	-4.632501 0.003567 -2.137166
H	-5.329346 0.011689 0.421542
O	-5.730118 -0.206035 1.284734
H	-6.149090 -1.064040 1.173783
O	2.109671 3.005764 0.429571
H	2.771010 3.413610 -0.133983
H	2.120035 1.222035 0.810654
H	1.732426 3.673775 1.007007
 19
 Electronic_Energy: -873.631773092  Gyration_radius:  3.70360007927
 C	2.078038 -2.130053 0.124695
S	1.523249 -0.476999 -0.239763
O	2.355379 0.046478 -1.329953
O	0.085735 -0.517603 -0.410792
O	1.888352 0.288551 1.089350
H	1.530946 -2.483973 0.997289
H	1.850298 -2.744945 -0.745947
H	3.149739 -2.107653 0.313051
N	3.556956 2.101245 0.593024
H	4.509305 1.884521 0.898081
H	2.596298 1.057631 0.878771
H	3.287726 2.992886 1.011995
H	3.555966 2.192073 -0.432793
O	-6.198198 -0.759371 0.855691
H	-5.457357 -1.220218 1.259347
O	-5.489186 1.350880 -0.698388
H	-5.849265 0.081717 0.548583
H	-5.920926 0.728003 -1.297867
H	-6.128290 2.052058 -0.540917
 19
 Electronic_Energy: -873.627808951  Gyration_radius:  2.27059705588
 S	-0.353244 -0.739761 -0.181790
O	-1.740062 -1.556943 0.009192
O	-0.623371 0.333708 -1.134656
H	-1.579285 -2.476650 -0.248722
O	0.680808 -1.715248 -0.478395
C	-0.148704 -0.030134 1.427221
H	-1.048970 0.551443 1.640238
H	0.006989 -0.838827 2.140529
H	0.725436 0.622036 1.361652
N	3.514461 -0.140024 0.349693
H	2.989224 -0.964350 0.079340
H	2.945285 0.678740 0.151741
H	3.702418 -0.183162 1.344200
O	1.480045 2.163653 -0.402157
H	1.933005 2.840966 -0.909592
H	0.798316 1.792210 -0.978198
O	-2.645766 1.761437 0.433711
H	-3.572525 1.580638 0.260604
H	-2.170224 1.501248 -0.365894
 19
 Electronic_Energy: -873.631242519  Gyration_radius:  3.29152538353
 C	0.391896 -0.386740 0.122474
S	-1.382303 -0.563379 -0.007511
O	-1.928460 0.049618 1.262107
O	-1.784776 0.289443 -1.174424
O	-1.664779 -1.984608 -0.155833
H	0.822902 -0.784074 -0.797588
H	0.627962 0.670993 0.242739
H	0.726446 -0.964204 0.985321
N	-3.571758 1.676432 0.152989
H	-3.019586 1.097769 0.882236
H	-3.035581 1.348261 -0.694326
H	-4.545713 1.390642 0.106261
H	-3.494026 2.678502 0.297589
O	6.242713 0.130388 0.646194
H	6.965550 0.685412 0.346697
O	3.824494 0.590848 -0.797197
H	3.153136 0.728165 -0.122833
H	5.482777 0.352616 0.085949
H	3.570361 -0.210126 -1.264403
 19
 Electronic_Energy: -873.630075160  Gyration_radius:  6.5328759713
 S	5.138718 -0.089131 -0.029059
O	4.926312 1.348260 0.705150
O	5.803587 -0.975326 0.898634
H	5.380070 2.019473 0.174990
O	5.703207 0.188354 -1.339142
C	3.441439 -0.594650 -0.190578
H	2.995322 -0.621492 0.803422
H	2.924876 0.111007 -0.840302
H	3.452461 -1.592413 -0.631363
N	-9.982597 -0.049254 0.032280
H	-9.439072 0.814940 0.019630
H	-10.569647 -0.068160 -0.794607
H	-8.476472 -1.120730 -0.026894
H	-10.590281 -0.030932 0.843960
O	-7.515201 -1.324970 -0.112070
H	-7.297569 -1.956123 0.577017
O	-7.354349 1.437666 0.067570
H	-7.135165 0.488910 0.002417
H	-6.742921 1.902428 -0.506943
 19
 Electronic_Energy: -873.633748731  Gyration_radius:  2.25764015477
 S	1.253746 -0.360768 0.002206
O	1.924287 0.985351 -0.587800
O	2.418515 -1.232609 0.075977
H	1.277417 1.704129 -0.502675
O	0.004501 -0.647758 -0.739243
C	0.576967 0.132243 1.566997
H	1.392589 0.120642 2.291369
H	0.179301 1.140514 1.432706
H	-0.240550 -0.555886 1.800125
N	-0.881261 2.294983 -0.714745
H	-1.573977 1.811172 -0.141555
H	-1.109269 2.044120 -1.670469
H	-0.994214 3.294100 -0.609759
O	-2.662374 -1.529283 -0.872159
H	-2.815574 -2.457408 -0.864013
H	-1.651718 -1.350957 -0.871975
O	-2.421830 0.307171 1.174662
H	-2.782394 -0.296151 0.485964
H	-3.139320 0.396697 1.804723
 19
 Electronic_Energy: -873.629958498  Gyration_radius:  7.91715509335
 S	-6.154416 -0.146549 0.089057
O	-4.686963 0.547444 0.211397
O	-6.809273 -0.047733 1.373313
H	-4.019296 -0.117584 -0.010659
O	-5.965898 -1.430361 -0.562328
C	-6.929357 0.996190 -1.033753
H	-6.916873 1.984912 -0.575034
H	-6.380705 0.988345 -1.975108
H	-7.954386 0.652635 -1.179371
N	10.386627 1.672925 0.070551
H	11.107251 0.981646 -0.136946
H	10.691577 2.228613 0.860461
H	10.293686 2.286522 -0.730125
O	11.382115 -1.142398 -0.239705
H	11.619915 -1.789002 -0.907143
O	8.724813 -0.553119 0.192667
H	8.238894 -0.707535 1.005394
H	10.413211 -1.206758 -0.112442
H	9.088790 0.364712 0.241964
 19
 Electronic_Energy: -873.632199253  Gyration_radius:  2.74644587931
 S	1.676645 -0.014400 -0.068976
O	2.290163 -0.383622 1.386860
O	2.534095 0.950603 -0.718369
H	1.704650 -0.018297 2.071095
O	0.263787 0.298612 0.139660
C	1.842379 -1.596115 -0.860052
H	2.899704 -1.861600 -0.865868
H	1.247059 -2.326353 -0.309595
H	1.470189 -1.479595 -1.879560
N	-2.155810 2.450581 -0.421953
H	-2.558907 0.923967 0.556486
H	-1.140165 2.309335 -0.503451
H	-2.548141 2.443820 -1.359044
H	-2.360199 3.350237 -0.000513
O	-2.545731 0.067595 0.980248
H	-1.601008 -0.157618 0.914545
O	-3.995562 -1.850758 -0.477809
H	-3.489298 -1.180891 0.031327
H	-4.787821 -2.009419 0.077461
 19
 Electronic_Energy: -873.630668088  Gyration_radius:  2.3582612137
 S	1.379034 -0.121109 -0.155058
O	0.887690 -0.092026 1.356872
O	0.409566 -0.931738 -0.857914
H	1.663538 -0.254015 1.903209
O	2.770432 -0.544332 -0.169939
C	1.200952 1.588270 -0.563059
H	0.198227 1.899271 -0.321939
H	1.906990 2.192413 0.004867
H	1.422184 1.669518 -1.623524
N	-1.737808 2.289193 0.509650
H	-2.285990 1.553049 0.106113
H	-2.183492 3.174172 0.326130
H	-1.758631 2.129593 1.501186
O	-3.190742 -0.052602 -0.657588
H	-2.903364 -0.221731 -1.544096
O	-1.834134 -2.220776 0.425602
H	-1.651940 -2.214927 1.362448
H	-2.862163 -0.823097 -0.236146
H	-0.993463 -1.988666 0.037225
 19
 Electronic_Energy: -873.625746561  Gyration_radius:  3.41816872103
 S	-1.661625 -0.541437 -0.100318
O	-2.506792 -1.928487 -0.095499
O	-2.595802 0.569061 -0.043803
H	-2.410789 -2.339753 -0.966616
O	-0.735691 -0.634340 -1.220427
C	-0.854099 -0.694621 1.476846
H	-1.579870 -1.145988 2.152231
H	0.015513 -1.338626 1.354480
H	-0.527838 0.300880 1.770485
N	-0.557701 2.976293 -0.020649
H	-1.440184 2.474998 -0.083148
H	-0.639728 3.662155 0.720555
H	0.875076 1.693238 0.096567
H	-0.434818 3.484986 -0.890194
O	1.479070 0.912555 0.089651
H	1.190615 0.419604 -0.684655
O	7.627532 -0.736182 -0.029376
H	7.595422 -0.026667 -0.675843
H	6.824575 -0.649024 0.490316
 19
 Electronic_Energy: -873.629653421  Gyration_radius:  2.70208501297
 S	1.712925 -0.211645 0.000112
O	2.837411 0.553650 0.886098
O	0.829821 -0.917370 0.916181
H	3.696529 0.151623 0.688938
O	2.412934 -0.929649 -1.045647
C	0.845772 1.200866 -0.636034
H	0.553356 1.808040 0.220931
H	1.499855 1.749100 -1.313611
H	-0.045211 0.819509 -1.139994
N	-2.575226 2.017770 0.062943
H	-2.195475 2.570538 -0.704128
H	-2.273415 1.054949 -0.089884
H	-2.142535 2.351403 0.918484
O	-1.678527 -0.842831 -0.391117
H	-1.069987 -1.153912 0.290777
O	-4.440623 -0.970324 0.240931
H	-2.585378 -1.179976 -0.198108
H	-5.077863 -1.256643 -0.418544
H	-4.502854 -0.005708 0.267379
 19
 Electronic_Energy: -873.627468656  Gyration_radius:  2.66843430016
 C	-0.704554 -0.145920 1.383859
S	-1.803059 -0.286381 -0.020527
O	-0.854350 0.120597 -1.262474
O	-2.168153 -1.671375 -0.232784
O	-2.832797 0.733853 0.122499
H	-1.187095 -0.677873 2.206512
H	0.264344 -0.607445 1.172973
H	-0.593754 0.913240 1.638391
N	4.130751 -1.215603 -0.628230
H	3.756219 -2.157849 -0.607723
H	3.302015 -0.194829 0.669503
H	5.135915 -1.274120 -0.515655
H	3.944159 -0.829789 -1.547473
O	2.866823 0.341208 1.350978
H	2.409246 1.052612 0.876431
O	1.105293 1.985068 -0.574700
H	0.607740 2.802679 -0.462915
H	-0.146919 0.738160 -0.947983
H	1.734614 2.127260 -1.287332
 19
 Electronic_Energy: -873.624001218  Gyration_radius:  2.43048474601
 S	-1.427382 0.044073 -0.025170
O	-1.354818 -0.894298 1.304639
O	-0.467812 1.111489 0.202462
H	-2.261123 -1.104816 1.597191
O	-2.839874 0.328983 -0.261794
C	-0.781064 -1.034743 -1.270257
H	0.293688 -1.096483 -1.095952
H	-1.299692 -1.996037 -1.198871
H	-0.959912 -0.560586 -2.240601
N	1.937883 2.501188 0.384670
H	0.943826 2.681781 0.537334
H	2.386035 2.575909 1.290007
H	1.928806 1.027115 -0.433476
H	2.301305 3.253247 -0.192257
O	2.175067 0.202688 -0.841918
H	3.060424 0.213165 -1.199107
O	2.767955 -2.397128 0.571188
H	3.080018 -2.190579 -0.311913
H	2.241796 -1.621623 0.782595
 19
 Electronic_Energy: -873.627047853  Gyration_radius:  2.32899055095
 C	2.239170 -0.939920 -1.149074
S	1.387576 -0.035752 0.103260
O	2.330019 0.667325 0.955554
O	0.565524 0.967124 -0.801117
O	0.476765 -0.991515 0.737198
H	1.479536 -1.266738 -1.852430
H	2.976004 -0.329993 -1.680605
H	2.715205 -1.788787 -0.656263
N	-2.389456 -1.707342 0.645770
H	-3.090343 -0.482165 -0.423310
H	-2.459285 -2.675885 0.354351
H	-1.392761 -1.458422 0.677563
H	-2.757292 -1.650448 1.588228
O	-3.060076 0.203621 -0.939652
H	-3.344777 -0.002552 -1.838199
O	-1.439989 1.918890 0.529465
H	-2.281731 1.475344 0.359383
H	-0.206019 1.348243 -0.267238
H	-1.526530 2.870797 0.608835
 19
 Electronic_Energy: -873.623449847  Gyration_radius:  2.54695636354
 C	-1.980561 1.081412 1.407224
S	-1.168017 0.435823 -0.055507
O	-1.308189 1.350142 -1.165946
O	0.197017 -0.020479 0.227468
O	-2.042595 -0.876908 -0.326557
H	-1.939646 0.292825 2.161537
H	-1.453483 1.950831 1.821849
H	-3.016223 1.317348 1.157094
N	2.538159 1.419304 -0.442086
H	1.664421 1.297902 0.078476
H	2.418637 1.099741 -1.390489
H	2.723089 2.412693 -0.520561
H	3.806174 0.158310 -0.081003
O	4.240317 -0.598414 0.428103
H	4.833797 -0.303439 1.110093
O	-0.424697 -2.850417 -0.259518
H	0.443422 -2.479850 -0.101733
H	-0.526050 -3.589903 0.344447
H	-1.444433 -1.584622 -0.268733
 19
 Electronic_Energy: -873.622623283  Gyration_radius:  3.55699487485
 S	2.483455 0.302331 -0.077560
O	3.741800 -0.644674 0.324124
O	2.547072 0.550645 -1.495452
H	4.269556 -0.162854 0.972774
O	2.469934 1.402582 0.870669
C	1.150779 -0.806790 0.276490
H	1.261984 -1.718142 -0.310445
H	1.186768 -1.044806 1.341157
H	0.218922 -0.303496 0.026562
N	-5.760659 1.559650 0.030645
H	-5.153936 2.365628 -0.091614
H	-6.077869 1.569878 0.996920
H	-6.577364 1.702090 -0.560060
O	-1.866822 -1.354188 -0.104208
H	-1.660123 -1.178064 0.820757
O	-4.542913 -1.136064 -0.092551
H	-2.842587 -1.306562 -0.156374
H	-4.857869 -1.059256 0.816380
H	-4.875400 -0.324925 -0.509205
 19
 Electronic_Energy: -873.619434158  Gyration_radius:  2.31785812027
 S	1.426438 -0.068333 0.125554
O	1.141991 1.295178 -0.561373
O	0.497466 -0.149606 1.303911
H	1.989387 1.726067 -0.743832
O	2.832016 -0.152580 0.315342
C	0.935935 -1.228569 -1.102252
H	-0.129039 -1.044700 -1.317328
H	1.575350 -1.103937 -1.966134
H	1.081064 -2.204239 -0.678088
N	-2.098756 2.048813 -0.366789
H	-2.504264 1.662999 0.455978
H	-1.286810 2.469314 -0.131277
H	-1.847033 1.248871 -0.969759
O	-2.505397 -1.086729 -1.207931
H	-3.294927 -0.778631 -1.632598
O	-2.318499 -0.565541 1.485833
H	-1.351974 -0.406583 1.516222
H	-2.623936 -0.981567 -0.265277
H	-2.535761 -1.190317 2.218004
 19
 Electronic_Energy: -873.618714237  Gyration_radius:  2.48152698207
 S	-1.480816 -0.071390 0.108113
O	-2.962216 -0.684337 0.322235
O	-0.921080 0.221927 1.416883
H	-3.604581 -0.108576 -0.118188
O	-1.603380 1.014223 -0.861363
C	-0.587525 -1.426369 -0.593090
H	-0.590850 -2.243209 0.128198
H	-1.022967 -1.716207 -1.548718
H	0.414655 -0.972491 -0.727237
N	4.349814 -0.588964 0.696243
H	3.544504 -0.440497 0.089312
H	4.391551 -1.562179 0.973231
H	5.200386 -0.364068 0.194301
O	2.151778 -0.183734 -0.960334
H	2.501204 -0.048014 -1.843853
O	1.183835 1.774933 0.066423
H	0.882637 1.548939 0.951620
H	1.898412 0.686693 -0.581211
H	0.363057 1.898725 -0.433177
 19
 Electronic_Energy: -873.614328759  Gyration_radius:  2.11371318932
 C	-2.741507 0.266464 -0.173883
S	-1.033646 -0.176102 -0.028931
O	-0.584954 0.372167 1.346082
O	-1.039658 -1.674159 -0.033313
O	-0.165059 0.520831 -1.064846
H	-3.106690 -0.097262 -1.134066
H	-3.276498 -0.191601 0.649609
H	-2.779853 1.349313 -0.127532
N	1.386822 2.126745 -0.572777
H	1.067317 2.992711 -0.153941
H	0.590861 1.640930 -0.967005
H	1.992145 2.377412 -1.350183
O	2.396255 -1.832888 -0.534732
H	1.487319 -2.278762 -0.573436
H	2.407605 -1.313518 -1.396318
O	1.905159 0.252330 1.262903
H	2.009348 1.042498 0.666380
H	0.580496 0.211656 1.372723
H	2.213626 -0.507991 0.720650
 19
 Electronic_Energy: -873.613527897  Gyration_radius:  2.6329443949
 C	2.104742 -1.846299 0.349757
S	0.857188 -0.620717 -0.028498
O	1.625023 0.672036 -0.173258
O	0.220454 -1.025012 -1.295909
O	-0.054007 -0.576923 1.140900
H	1.598606 -2.806057 0.466458
H	2.812087 -1.885885 -0.480299
H	2.605503 -1.566214 1.278303
N	1.926432 3.050233 -0.023182
H	1.166756 2.994039 -0.698708
H	1.583498 2.549473 0.803915
H	2.674915 2.439671 -0.371193
H	2.200579 4.012998 0.156154
O	-4.358411 1.263138 0.169384
H	-5.022589 1.226122 -0.519285
O	-2.625125 -1.045215 -0.058219
H	-2.225829 -1.216440 -0.919413
H	-1.848383 -0.738835 0.445622
H	-3.837105 0.344586 0.094963
 19
 Electronic_Energy: -873.605319188  Gyration_radius:  2.32227172842
 C	0.079805 1.103773 0.745619
S	0.377143 -0.572924 0.251854
O	1.887772 -0.708462 0.048946
O	-0.118166 -1.494250 1.252464
O	-0.276963 -0.703011 -1.102904
H	-1.040743 1.276819 0.614712
H	0.456134 1.269139 1.753485
H	0.547469 1.748188 -0.007471
N	3.448790 1.095455 -0.549377
H	3.305841 1.946192 -0.010106
H	3.368688 1.316132 -1.539244
H	4.385567 0.743133 -0.367226
H	2.609977 0.229888 -0.232113
O	-2.928743 1.568383 0.394149
H	-3.351975 2.238976 -0.148511
O	-2.710063 -0.545614 -0.826297
H	-2.958404 0.624257 -0.229443
H	-3.185361 -0.761546 -1.634495
H	-1.622545 -0.691579 -0.988195
 19
 Electronic_Energy: -873.606791422  Gyration_radius:  2.70881079689
 S	1.365537 -0.426075 0.045704
O	2.869974 -1.050251 0.154100
O	1.117634 0.260921 1.304414
H	2.778946 -2.001957 -0.006598
O	0.497953 -1.507576 -0.376057
C	1.595992 0.782775 -1.225967
H	2.440645 1.423968 -0.941377
H	1.817357 0.253085 -2.154317
H	0.655395 1.390526 -1.338503
N	-1.495754 1.345653 1.306419
H	-0.538383 0.948280 1.305684
H	-2.172079 0.581890 1.222153
H	-1.636188 1.909873 2.136881
H	-1.368359 1.913102 0.158233
O	-1.099329 2.195789 -0.884730
H	-1.626939 2.815519 -1.400637
O	-4.873411 -1.551963 -0.197143
H	-4.525057 -2.368499 -0.575123
H	-4.882168 -0.940187 -0.931455
 19
 Electronic_Energy: -873.599009760  Gyration_radius:  2.04729993658
 C	-1.343149 1.995122 -0.071175
S	-0.875091 -0.559313 -0.080129
O	-0.022546 -1.405651 -0.888494
O	-2.297937 -0.770845 -0.012127
O	-0.573002 0.922903 -0.642910
H	-2.407847 1.825698 -0.242649
H	-1.133782 2.081422 0.997883
H	-1.009685 2.891033 -0.592548
N	2.592640 0.059116 -1.260347
H	2.347016 0.998143 -1.558120
H	3.436803 -0.214559 -1.751357
H	1.764111 2.383030 0.936576
H	1.831195 -0.555277 -1.547608
O	-0.343536 -0.475515 1.392518
H	0.674594 -0.366647 1.415851
O	2.184620 -0.109455 1.395355
H	2.728731 -0.766109 1.837348
H	2.478945 -0.057987 0.434621
H	1.620992 3.054226 0.646812
 19
 Electronic_Energy: -873.595579551  Gyration_radius:  2.86454078175
 C	0.347669 1.653055 -0.343582
S	-2.319737 -0.169303 -0.026457
O	-2.997653 0.727870 0.868863
O	-2.528850 -0.080061 -1.445429
O	-1.442862 -1.179885 0.509257
H	0.323525 0.693895 -0.868542
H	-0.076537 2.428872 -0.983127
H	-0.213352 1.604900 0.595168
N	1.799480 -1.236796 0.968778
H	2.070164 -1.901963 1.685163
H	0.788323 -1.282428 0.876714
H	2.056068 -0.304687 1.293121
H	2.898648 -1.250038 -0.479438
O	3.626592 -0.956083 -1.082871
H	3.291711 -1.005404 -1.980448
O	3.561154 1.275931 0.531073
H	4.398119 1.672004 0.780276
H	3.760933 0.611395 -0.157039
H	1.388764 1.879367 -0.105636
 19
 Electronic_Energy: -873.596203873  Gyration_radius:  2.34618591808
 C	1.118123 -2.185239 -0.265688
S	-1.758491 0.063913 -0.064972
O	-1.965385 -1.186107 0.612619
O	-2.160729 1.292393 0.574142
O	-1.182883 0.058734 -1.393721
H	1.004034 -1.723930 0.716083
H	1.041703 -3.269969 -0.182997
H	0.338023 -1.854521 -0.945928
N	3.537999 0.228637 0.433562
H	4.220368 -0.518657 0.473976
H	2.088363 -1.916676 -0.666616
H	2.882971 0.099473 1.202885
H	4.083164 1.076286 0.559538
O	0.767513 0.497716 1.271099
H	0.142056 0.994841 1.804568
O	1.606811 1.234295 -1.198629
H	1.021335 0.758715 -1.793352
H	0.973084 1.041323 0.474258
H	2.343415 0.625231 -0.967747
 19
 Electronic_Energy: -873.601575789  Gyration_radius:  2.27464882985
 S	1.231967 -0.073004 -0.031171
O	2.879226 0.016008 0.042782
O	0.853303 0.755042 -1.201163
H	3.131612 0.930303 0.238423
O	0.779320 0.506295 1.261170
C	0.789737 -1.669580 -0.205535
H	1.095001 -2.032355 -1.186063
H	1.176438 -2.255381 0.628865
H	-0.975001 -1.780987 -0.068163
N	-1.239065 1.969265 0.110537
H	-0.672066 1.557162 0.878566
H	-2.127091 1.406600 -0.012607
H	-1.432061 2.952513 0.273974
H	-0.623404 1.827203 -0.710283
O	-1.978202 -1.896345 0.077611
H	-2.068312 -2.407790 0.886886
O	-3.333481 0.313618 -0.081307
H	-4.016535 0.221676 -0.748945
H	-2.866338 -0.575202 -0.015216
 19
 Electronic_Energy: -873.588544928  Gyration_radius:  2.78735214345
 C	0.589396 -1.609873 -0.283890
S	-2.121494 -0.063827 0.006255
O	-1.791502 0.821555 -1.083710
O	-2.846211 -1.279061 -0.237717
O	-1.759714 0.317748 1.348615
H	-0.023681 -2.006641 0.530853
H	0.199531 -1.950158 -1.246132
H	1.614630 -1.964640 -0.147925
N	3.468397 1.113740 -0.427250
H	3.474624 1.079570 -1.441855
H	2.551407 1.454384 -0.136506
H	3.770661 -0.647621 0.115801
H	4.154592 1.806851 -0.147301
O	3.849544 -1.610856 0.294047
H	4.479513 -1.704339 1.011113
O	0.679578 2.159831 0.363276
H	0.624957 -0.515268 -0.252399
H	0.228164 1.834351 1.148263
H	0.000798 2.224062 -0.315989
 19
 Electronic_Energy: -873.600776308  Gyration_radius:  2.25659448605
 S	-1.206875 0.074777 -0.036233
O	-2.823932 -0.280807 -0.109710
O	-0.716982 -0.662759 -1.217829
H	-3.229224 0.024995 0.712805
O	-0.782689 -0.474615 1.277335
C	-0.863740 1.706109 -0.130460
H	-1.207549 2.117491 -1.077872
H	-1.234186 2.225254 0.753473
H	0.934289 1.823570 -0.045521
N	1.214837 -2.006180 0.148039
H	0.596652 -1.803536 -0.661531
H	2.104068 -1.443093 0.038896
H	0.663806 -1.627689 0.940194
H	1.395947 -2.998712 0.257281
O	1.940716 1.920684 0.062344
H	2.067755 2.475864 0.835821
O	3.283143 -0.315025 -0.084222
H	2.815854 0.567773 -0.016550
H	3.879125 -0.251574 -0.834117
 19
 Electronic_Energy: -873.595478881  Gyration_radius:  2.27684391058
 S	-0.367639 -0.515427 -0.109034
O	-1.780854 -0.823583 -0.753305
O	-0.545742 -0.299300 1.323677
H	-2.474461 -0.174933 -0.361179
O	-0.075129 0.834771 -0.877497
C	0.822463 -1.588269 -0.501159
H	0.942573 -1.684367 -1.577286
H	2.416961 -0.906236 0.251219
H	0.687931 -2.518132 0.047140
N	-3.365997 0.902712 0.476860
H	-3.323769 1.835313 0.078539
H	-2.877386 0.919991 1.369223
H	-4.338822 0.670439 0.646088
O	3.208998 -0.417959 0.615756
H	3.227458 -0.605672 1.558087
O	2.193422 1.870824 -0.212183
H	0.814938 1.245327 -0.604759
H	2.715219 1.114559 0.163756
H	2.713235 2.243156 -0.928947
 19
 Electronic_Energy: -873.595370901  Gyration_radius:  2.27553877563
 C	0.864333 -1.653640 0.147699
S	-0.346601 -0.543409 -0.016990
O	-1.737280 -1.019699 0.569348
O	-0.078334 0.638353 1.000454
O	-0.543763 -0.036454 -1.371437
H	2.516195 -0.817551 -0.203565
H	0.925906 -2.016429 1.171636
H	0.773798 -2.417552 -0.621297
N	-3.397836 0.901076 -0.181308
H	-2.451261 -0.312443 0.359081
H	-3.343089 1.723269 0.411311
H	-2.966191 1.126603 -1.074383
H	-4.376216 0.686479 -0.341889
O	3.337537 -0.261167 -0.329225
H	4.019895 -0.635602 0.233111
O	1.997036 1.947109 0.208601
H	2.653672 1.230884 0.010156
H	1.854915 2.420230 -0.615986
H	0.735276 1.175848 0.704691
 19
 Electronic_Energy: -873.594849594  Gyration_radius:  2.27676072035
 C	-0.861860 -1.650120 0.226937
S	0.343801 -0.545520 0.008359
O	0.092184 0.660326 0.999870
O	1.750834 -0.999851 0.573091
O	0.511920 -0.076656 -1.364778
H	-0.766442 -2.456369 -0.497055
H	-0.938835 -1.953573 1.268468
H	-2.512387 -0.829378 -0.142397
N	3.393661 0.906216 -0.254553
H	2.457071 -0.296678 0.328188
H	4.371401 0.690766 -0.417827
H	2.954253 1.109968 -1.148886
H	3.341116 1.741395 0.319837
O	-3.342324 -0.286910 -0.270141
H	-3.714806 -0.546022 -1.116337
O	-2.013644 1.946586 0.249918
H	-1.869022 2.462153 -0.547971
H	-2.661218 1.234611 0.014215
H	-0.738172 1.180696 0.722576
 19
 Electronic_Energy: -873.596849009  Gyration_radius:  2.15924967852
 S	0.427964 0.565502 -0.317069
O	0.386751 -0.349244 1.047568
O	-0.552259 1.620278 0.100161
H	1.186066 -0.942858 1.048026
O	-0.072172 -0.303323 -1.407222
C	2.022237 0.979837 -0.562503
H	2.310204 1.823420 0.060646
H	2.813167 -0.594948 0.178111
H	2.210027 1.090928 -1.626694
N	-2.375085 0.217409 1.348921
H	-2.679956 -0.409210 0.565603
H	-3.158879 0.621957 1.850904
H	-1.766781 -0.314893 1.971441
H	-1.734602 0.951742 0.891438
O	2.796339 -1.425292 0.739328
H	2.959309 -2.160676 0.142834
O	-2.528579 -1.313910 -0.883801
H	-3.101088 -1.310065 -1.654008
H	-1.633357 -1.032388 -1.190902
 19
 Electronic_Energy: -873.593000006  Gyration_radius:  2.18328483467
 S	0.339598 -0.666116 -0.279774
O	0.152980 -0.250358 1.246540
O	1.908739 -0.878993 -0.226255
H	-0.840938 -0.142048 1.412815
O	0.083054 0.480873 -1.169387
C	-0.583419 -1.966815 -0.570421
H	-2.547524 -0.887717 0.784741
H	-0.759177 -2.143289 -1.624058
H	-0.416880 -2.803524 0.097806
N	2.814661 1.513168 0.460749
H	2.346029 2.135079 -0.192072
H	3.804317 1.735430 0.463470
H	2.439930 1.698217 1.386439
H	2.359653 0.005118 0.037635
O	-2.444597 -0.092509 1.327132
H	-2.629791 0.648064 0.712824
O	-2.325236 1.781497 -0.673964
H	-1.486591 1.408434 -1.006777
H	-2.904219 1.888717 -1.431684
 19
 Electronic_Energy: -873.585054623  Gyration_radius:  2.8864231145
 S	1.812248 0.166915 0.043924
O	0.227255 0.468003 -0.086473
O	2.085258 -0.821790 -0.984682
H	-0.242925 0.314000 0.781638
O	2.089271 -0.136309 1.439301
C	2.528732 1.736883 -0.413478
H	2.184085 2.007538 -1.414967
H	2.243505 2.488804 0.316011
H	3.616186 1.601662 -0.424052
N	-1.314774 -2.183572 -0.614992
H	-1.603279 -2.383539 -1.571493
H	-1.191964 -3.077906 -0.096109
H	-0.404997 -1.668945 -0.621727
H	-2.000482 -1.533157 0.037130
O	-2.316038 -0.858124 0.965817
H	-2.977933 -0.372558 1.516863
O	-5.181653 1.637205 -0.380192
H	-4.277004 1.323642 -0.457040
H	-5.542882 1.181650 0.386606
 19
 Electronic_Energy: -873.587774999  Gyration_radius:  2.29969392894
 S	1.361843 0.043741 -0.071339
O	2.690585 -0.655516 -0.712545
O	1.803235 0.860317 1.047553
H	3.194373 -1.088370 -0.006366
O	0.622084 -1.251151 0.350933
C	0.464560 0.830376 -1.205372
H	0.943696 1.757602 -1.509862
H	0.143396 0.169393 -2.005874
H	-1.064064 1.482468 -0.255835
N	-3.400849 -0.754104 -0.800671
H	-3.114572 -1.095971 -1.711816
H	-3.310124 0.261495 -0.799365
H	-4.378868 -0.989787 -0.671919
O	-1.883918 1.699456 0.267291
H	-1.778191 2.601080 0.580465
O	-1.613336 -0.842455 1.258521
H	-1.708586 0.126631 1.339549
H	-2.282142 -1.045753 0.547860
H	-0.365020 -1.067393 0.777489
 19
 Electronic_Energy: -873.588847269  Gyration_radius:  2.21295491743
 S	-1.124385 -0.211334 0.086541
O	-2.736558 -0.447590 -0.039833
O	-1.105188 1.207180 -0.574682
H	-2.983360 -0.511172 -0.975151
O	-0.505457 -1.244558 -0.742270
C	-0.584932 -0.102665 1.612337
H	-0.993643 0.728046 2.175704
H	-0.466574 -1.066355 2.094672
H	1.521430 0.336997 1.406932
N	2.509644 -1.817347 -0.529174
H	1.510472 -1.834940 -0.733269
H	2.742715 -2.663950 -0.021150
H	3.012472 -1.841840 -1.409758
O	2.368023 0.549879 0.970087
H	2.586883 -0.275078 0.473655
O	1.195931 2.216218 -0.638981
H	1.786774 1.650597 -0.054903
H	1.630494 2.332826 -1.487047
H	-0.149425 1.614599 -0.618715
 19
 Electronic_Energy: -873.582024220  Gyration_radius:  3.97163927153
 S	0.800807 -1.428265 0.041556
O	0.648537 -2.871196 -0.669899
O	1.507203 -0.521078 -0.873971
H	1.082727 -3.554077 -0.120524
O	1.329654 -1.689677 1.383637
C	-0.907378 -0.975532 0.161582
H	-1.341450 -0.939049 -0.837796
H	-1.423631 -1.697982 0.795717
H	-0.916707 0.015722 0.622368
N	-8.490893 1.515104 -0.003327
H	-7.764835 0.940753 0.399126
H	-8.627911 1.222047 -0.961244
H	-9.344358 1.348060 0.511400
O	3.072953 4.216057 0.155500
H	4.050339 4.444344 0.168925
O	2.115371 2.115173 -0.247011
H	2.806999 3.160597 -0.025921
H	2.219818 1.346255 -0.797659
H	1.936876 1.818801 0.648461
 19
 Electronic_Energy: -873.586963494  Gyration_radius:  2.19687242281
 S	-0.444791 -0.477697 0.411368
O	-0.517276 1.112796 0.271827
O	0.625165 -0.671996 1.389484
H	-1.342919 1.359439 -0.243096
O	-0.005771 -1.001441 -0.994294
C	-2.005236 -1.024297 0.567519
H	-2.359589 -0.813539 1.575813
H	-2.871223 0.326559 -0.556967
H	-2.069227 -2.065995 0.264301
N	2.710831 1.340914 0.529576
H	2.101809 2.113563 0.276707
H	3.575336 1.726117 0.893566
H	2.234360 0.828725 1.270957
O	-2.836612 1.240094 -0.952539
H	-3.589776 1.730484 -0.613668
O	2.453701 -0.536621 -1.393708
H	3.044079 -1.279015 -1.239535
H	1.003004 -0.846025 -1.157918
H	2.692750 0.179566 -0.730350
 19
 Electronic_Energy: -873.584858884  Gyration_radius:  2.18107926128
 S	-0.295175 -0.683859 0.248918
O	0.029992 -0.111652 -1.215785
O	-1.793475 -1.066173 -0.035548
H	1.001897 0.064793 -1.268676
O	-0.251804 0.384928 1.244593
C	0.750587 -1.918991 0.523696
H	2.361515 -0.902657 -0.161995
H	0.792103 -2.173630 1.577656
H	0.641312 -2.732833 -0.187644
N	-2.898660 1.266871 -0.437614
H	-3.902398 1.371862 -0.542416
H	-2.329120 -0.190607 -0.220568
H	-2.446752 1.672650 -1.252385
H	-2.601043 1.804195 0.372804
O	2.703185 -0.164413 -0.726175
H	3.438980 -0.495672 -1.246630
O	1.814571 2.400281 0.458314
H	1.133896 1.916097 0.941916
H	2.399749 1.709624 0.123171
 19
 Electronic_Energy: -873.584769709  Gyration_radius:  2.14631019042
 S	-0.687157 -0.811904 -0.071797
O	-0.437132 -0.000979 1.338091
O	-0.284846 0.394758 -1.057813
H	0.541143 0.096660 1.478782
O	-2.115945 -1.065820 -0.021904
C	0.293883 -2.018359 -0.457429
H	1.318807 -1.791901 -0.712225
H	2.712100 -0.441915 1.811595
H	-0.057887 -3.003788 -0.192626
N	-1.614513 2.423668 -0.027036
H	-2.584737 2.362875 -0.320582
H	-1.566591 2.129575 0.946342
H	-0.750674 1.253062 -0.723209
H	-1.320323 3.392285 -0.089693
O	2.234943 0.335945 1.510757
H	2.521293 0.496577 0.589442
O	2.504207 0.578017 -1.199808
H	1.556545 0.572967 -1.419747
H	2.953314 1.133176 -1.840080
 19
 Electronic_Energy: -873.583657153  Gyration_radius:  2.2095697985
 S	-0.642851 -0.765641 -0.143989
O	-0.366663 0.668525 -0.846250
O	0.728961 -1.431632 -0.521499
H	-1.080782 1.299377 -0.536292
O	-1.687802 -1.509082 -0.808922
C	-0.942289 -0.394049 1.441329
H	-0.101036 0.102567 1.920855
H	-2.099745 1.228218 1.063448
H	-1.383590 -1.235763 1.965826
N	2.783559 -0.581558 0.813530
H	3.610609 -1.110661 0.555177
H	2.723702 -0.573755 1.826666
H	2.892193 0.380273 0.478102
H	1.531077 -1.106544 0.072237
O	-2.262005 1.976761 0.436728
H	-2.116116 2.794836 0.918436
O	2.168007 1.917997 -0.534827
H	2.519566 2.383266 -1.297112
H	1.314577 1.543079 -0.808052
 19
 Electronic_Energy: -873.582675039  Gyration_radius:  2.22758233709
 S	0.526992 -0.728911 -0.126734
O	-0.205691 -0.799570 1.258064
O	1.949485 -0.927411 0.185965
H	-1.228063 -0.720725 1.112906
O	0.399944 0.794998 -0.623464
C	-0.384699 -1.561655 -1.203986
H	-0.510949 -2.594301 -0.888344
H	-2.466850 -1.039351 -0.227741
H	-0.073665 -1.391936 -2.229710
N	-2.476760 2.012678 -0.233568
H	-2.479944 2.754806 0.458014
H	-3.045943 2.315842 -1.016517
H	-1.520835 1.888397 -0.562647
O	-2.656829 -0.611882 0.624978
H	-2.778059 0.343666 0.389944
O	2.783456 1.689843 0.164564
H	2.989704 0.758212 0.351960
H	1.230096 1.281553 -0.358927
H	2.935231 2.179783 0.976845
 19
 Electronic_Energy: -873.577874644  Gyration_radius:  2.21992707721
 S	0.834073 -0.529792 -0.048511
O	1.939588 -1.685931 -0.228051
O	0.090877 -0.252265 -1.277178
H	2.736821 -1.280404 -0.597435
O	1.887909 0.655661 0.141626
C	-0.060425 -1.012919 1.213020
H	-2.106874 -1.697656 0.340264
H	0.500873 -1.364699 2.068680
H	-0.945299 -0.406974 1.357041
N	0.357061 2.755498 0.393526
H	-0.606065 2.399562 0.354627
H	0.464978 3.278586 1.257289
H	1.330282 1.537269 0.262071
H	0.465602 3.405760 -0.379220
O	-2.978655 -1.327923 0.230995
H	-3.571242 -1.983735 -0.139261
O	-2.124050 1.343429 -0.442618
H	-1.550203 0.859255 -1.053820
H	-2.726274 0.654972 -0.125043
 19
 Electronic_Energy: -873.575733912  Gyration_radius:  2.32655670893
 S	-0.820214 -0.550278 0.016696
O	-0.000267 0.240468 -0.896906
O	-2.056753 0.349438 0.424856
H	1.640179 1.058979 -0.652507
O	-0.188037 -1.107014 1.181189
C	-1.627330 -1.839233 -0.892196
H	-2.132308 -1.397109 -1.742735
H	-0.849015 -2.526382 -1.211431
H	-2.329039 -2.334966 -0.225320
N	3.461161 -1.225853 0.483874
H	3.124631 -1.257443 1.396532
H	2.962028 -1.869069 -0.030890
H	3.251812 -0.341990 0.125143
O	2.485590 1.523407 -0.572580
H	2.589528 1.693699 -1.521053
O	-1.076300 2.588083 0.345169
H	-1.018920 3.183438 1.103209
H	-0.178174 2.382555 0.083609
H	-1.715307 1.074049 0.520544
 19
 Electronic_Energy: -873.568595848  Gyration_radius:  2.15729995127
 C	-0.564205 1.901929 0.268579
S	-1.192394 0.257521 0.020665
O	-0.234234 -0.273439 -1.106430
O	-0.959625 -0.506874 1.251368
O	-2.551059 0.343045 -0.480275
H	-1.182049 2.369206 1.036791
H	0.467968 1.816374 0.610212
H	-0.647075 2.452898 -0.669869
N	2.952517 0.830211 -0.738121
H	3.960603 0.767090 -0.817763
H	2.558610 0.850264 0.361865
H	2.535912 1.421009 -1.451223
H	2.445340 -0.118923 -0.549792
O	2.252884 -0.126506 1.120506
H	1.521300 -0.291933 1.722948
O	0.172677 -2.477479 -0.351843
H	0.011001 -1.232864 -0.901590
H	1.036119 -2.756142 -0.026510
H	-0.356965 -2.290339 0.443060
 19
 Electronic_Energy: -873.566317128  Gyration_radius:  3.01833716366
 C	1.602643 1.657626 0.006419
S	2.129651 -0.063248 -0.085379
O	3.577730 -0.156118 0.041029
O	1.358370 -0.682217 1.110397
O	1.513535 -0.592309 -1.339446
H	0.514124 1.560768 -0.023793
H	1.918636 2.079820 0.963815
H	2.004584 2.223225 -0.836966
N	-5.523578 -0.251118 -0.259537
H	-4.504480 0.321923 -0.370125
H	-5.854258 0.512462 0.284784
H	-6.119278 -0.632999 -0.977729
H	-5.212426 -0.938646 0.411004
O	-3.549517 0.696417 0.214893
H	-2.858991 1.260623 -0.117416
O	-0.785621 -0.778872 0.350104
H	-0.548413 -0.798169 -0.589273
H	0.184952 -0.561174 0.885990
H	-1.465657 -0.099021 0.498196
 19
 Electronic_Energy: -873.555525820  Gyration_radius:  2.6512515784
 S	1.722549 0.029043 -0.100191
O	1.332502 1.347540 0.743976
O	3.120250 0.106735 -0.432833
H	0.557587 1.786645 0.351422
O	0.707696 -0.144737 -1.135058
C	1.466447 -1.210031 1.159911
H	2.016962 -0.959743 2.072117
H	0.384388 -1.224570 1.304129
H	1.808506 -2.161075 0.729984
N	-2.115119 -1.256993 -1.100122
H	-1.774217 -1.808905 -1.879664
H	-3.133927 -1.155099 -1.056703
H	-1.990966 -1.674593 -0.142105
H	-1.694619 -0.337139 -1.104610
O	-3.399216 -1.208243 0.865478
H	-3.214108 -1.272924 1.783737
O	-2.786789 2.325339 -0.086832
H	-2.990833 3.228210 0.161656
H	-3.317957 1.760587 0.486633
 19
 Electronic_Energy: -873.517050812  Gyration_radius:  2.7192704561
 S	-1.732720 -0.070911 -0.070908
O	-0.395900 0.265293 0.831743
O	-1.841093 1.048070 -0.984396
H	-0.524450 -0.086541 1.728124
O	-2.795619 -0.419477 0.858374
C	-1.218448 -1.522439 -0.957383
H	-0.347553 -1.271784 -1.560343
H	-0.962624 -2.299873 -0.234916
H	-2.059673 -1.824305 -1.585434
N	4.864255 -0.330243 -0.279137
H	5.374581 -0.281794 0.599180
H	3.240037 -1.287872 0.081407
H	4.740762 0.617908 -0.612589
H	5.462010 -0.820408 -0.955073
O	1.732256 -1.640663 0.554169
H	1.252950 -0.818731 0.438508
O	1.211152 2.738019 0.098817
H	0.299606 2.945200 -0.126120
H	1.222420 1.779181 0.190392
 19
 Electronic_Energy: -873.518636805  Gyration_radius:  3.2600789432
 C	-0.967621 0.778770 1.344882
S	-1.974652 0.498077 -0.133056
O	-3.164907 1.323777 -0.155543
O	-1.068293 0.441343 -1.268825
O	-2.461480 -1.018865 0.159030
H	-0.044512 0.169317 1.174133
H	-0.670619 1.836086 1.380320
H	-1.576527 0.563885 2.214390
N	4.858092 1.857554 -0.064315
H	4.835351 0.030926 -0.541151
H	3.889684 2.198143 -0.171428
H	5.162093 2.083061 0.878366
H	5.431667 2.424467 -0.707183
O	4.757918 -1.427750 0.063840
H	5.648816 -1.802572 -0.110717
O	-0.243672 -2.551878 0.054825
H	-1.626475 -1.501498 0.198653
H	0.158235 -2.290232 -0.772540
H	-0.370718 -3.489319 0.140346
 19
 Electronic_Energy: -873.503618906  Gyration_radius:  2.98750403367
 S	0.617055 -0.596406 0.249097
O	2.177471 -0.705499 -0.268802
O	0.363338 -1.624015 1.265424
H	2.248742 -0.908571 -1.245403
O	-0.279658 -0.569983 -0.969925
C	0.611462 1.025227 1.008785
H	1.380976 0.997060 1.808999
H	0.866504 1.805003 0.257943
H	-0.405407 1.181185 1.437629
N	-3.088973 -0.213417 -1.147115
H	-3.499073 0.665984 -0.863819
H	-2.143778 -0.320405 -0.766797
H	-3.732499 -0.888294 -0.765400
H	-3.056434 -0.258609 -2.144781
O	-5.175604 1.261074 0.468034
H	-4.732420 0.790162 1.085275
O	4.337524 1.533395 -0.479360
H	5.020279 1.729570 0.159838
H	4.749706 0.932196 -1.094908
 19
 Electronic_Energy: -873.500663583  Gyration_radius:  2.3737799302
 S	1.172008 0.455797 -0.082518
O	2.372810 1.112733 0.797443
O	1.038108 -0.865347 0.609078
H	3.084288 1.273396 0.189594
O	1.616998 0.446185 -1.459380
C	-0.285145 1.218400 0.187387
H	-0.458335 1.209947 1.259711
H	-0.286014 2.209439 -0.244711
H	-1.154572 0.356786 -0.363221
N	-3.886602 1.143576 0.296048
H	-4.724144 0.610489 0.083373
H	-3.077756 0.579223 0.038602
H	-3.857472 1.968753 -0.303290
O	-2.002693 -0.674250 -0.292662
H	-2.733073 -0.466541 -0.912575
O	-0.034925 -2.825752 0.027077
H	0.156281 -3.128253 0.940565
H	-0.978084 -3.033668 -0.106604
H	0.271457 -1.736300 0.089730
 19
 Electronic_Energy: -873.488975366  Gyration_radius:  2.94091457469
 C	2.020531 -2.112053 0.346631
S	1.356452 -0.520829 0.041595
O	2.432192 0.370781 -0.504424
O	0.220340 -0.854293 -0.939961
O	0.888871 -0.025887 1.372960
H	1.152505 -2.740364 0.588215
H	2.447461 -2.490228 -0.548812
H	2.677290 -2.036760 1.171562
N	-4.695686 -0.753846 -0.670503
H	-5.526722 -1.153839 -1.005313
H	-3.844243 -1.343260 -0.594226
H	-4.296128 -0.052832 -1.225721
H	-4.426394 -0.029433 0.291271
O	-3.953645 1.021569 0.874051
H	-3.588319 1.833749 1.324405
O	1.647834 2.841547 -0.381861
H	2.351468 2.086791 -0.618060
H	1.076474 2.858694 -1.203922
H	1.135248 2.520261 0.402690
 19
 Electronic_Energy: -873.475875771  Gyration_radius:  2.54312019435
 S	-1.588450 -0.180406 0.117975
O	-1.909140 -0.988107 -1.261805
O	-0.552696 -0.946954 0.801770
H	-2.851425 -1.208761 -1.265207
O	-2.856174 0.047067 0.788105
C	-0.911673 1.318904 -0.540401
H	-0.045395 1.096652 -1.160982
H	-1.692601 1.831719 -1.098438
H	-0.559268 1.937355 0.287848
N	3.878064 -1.464942 -0.352169
H	3.725635 -2.097202 -1.134001
H	3.833187 -0.479336 -0.607394
H	3.395002 -1.805428 0.480962
O	1.858527 2.392766 -0.161992
H	2.605619 2.990065 -0.197812
O	2.125130 -0.079907 0.761341
H	2.213327 1.071313 0.352901
H	1.178658 -0.222040 0.903981
H	2.610884 -1.285599 -0.161220
 19
 Electronic_Energy: -873.454496059  Gyration_radius:  2.44450267846
 C	-2.817226 -0.745878 0.871741
S	-1.508649 0.040026 -0.055737
O	-1.192945 1.336403 0.585569
O	-0.326464 -0.898787 0.147956
O	-1.887995 0.023237 -1.476939
H	-2.975372 -1.736741 0.447794
H	-2.514711 -0.802036 1.916815
H	-3.719573 -0.139456 0.769366
N	1.704278 1.345738 -0.836090
H	0.795031 1.156569 -0.434144
H	1.774693 0.755921 -1.658942
H	1.777379 2.305067 -1.158004
H	2.745121 0.925318 0.504120
O	3.007658 0.488574 1.363647
H	2.221277 0.204273 1.852760
O	2.984842 -1.533039 -0.475249
H	3.013292 -0.906449 0.325968
H	2.151009 -2.037972 -0.439012
H	3.162873 -0.640910 -1.772617
 19
 Electronic_Energy: -873.457937300  Gyration_radius:  2.49968114243
 C	-1.086633 1.319531 -1.057044
S	-1.588271 0.185152 0.218464
O	-3.015386 0.338554 0.456244
O	-1.333933 -1.220020 -0.495288
O	-0.651863 0.332663 1.342920
H	-0.021494 1.116525 -1.225846
H	-1.693762 1.129966 -1.949644
H	-1.247763 2.337582 -0.688289
N	1.093840 -2.246022 -0.206027
H	1.622814 -1.379493 -0.328345
H	-0.406943 -1.587834 -0.238392
H	1.515658 -2.959847 -0.791422
H	1.214349 -2.518244 0.770324
O	2.209489 0.597443 -0.951150
H	2.742622 1.041604 -1.618830
O	3.931358 0.616962 0.741785
H	2.854262 0.829026 -0.730772
H	4.892862 0.524170 0.728765
H	3.685338 0.984269 1.605382
 19
 Electronic_Energy: -873.448179585  Gyration_radius:  2.16360682567
 C	1.619937 -1.295004 1.016044
S	1.261923 0.096919 -0.045682
O	2.534741 0.594022 -0.544152
O	0.262173 -0.338495 -1.049118
O	0.572821 1.078081 0.908787
H	0.682460 -1.690154 1.407200
H	2.141753 -2.045075 0.421618
H	2.257032 -0.941927 1.825081
N	-1.619289 1.711493 -0.072758
H	-0.513477 1.403230 0.475851
H	-1.534490 1.377964 -1.034161
H	-2.443770 1.237672 0.326376
H	-1.788465 2.714668 -0.097958
O	-3.484098 -0.471596 0.339079
H	-3.969551 -0.864281 1.068879
O	-1.057070 -1.366039 -0.623560
H	-2.561519 -0.939500 0.334108
H	-0.332552 -0.825301 -0.277049
H	-1.141322 -1.156193 -1.554277
 19
 Electronic_Energy: -873.438655090  Gyration_radius:  3.70810271347
 C	0.081181 0.385299 -0.583369
S	1.698454 0.631067 0.110009
O	1.897147 -0.574387 0.959711
O	2.623514 0.630549 -1.042132
O	1.630978 1.882855 0.857106
H	-0.151919 1.217633 -1.243838
H	-0.063498 -0.545607 -1.107996
H	-0.724575 0.275274 0.118040
N	3.721910 -2.104841 -0.133976
H	3.619905 -3.117053 -0.039144
H	3.171590 -1.607437 0.604627
H	4.707016 -1.843165 -0.069315
H	3.344135 -1.786162 -1.034320
O	-6.402966 -0.869389 0.365397
H	-6.706827 -1.121939 1.271423
O	-5.427592 0.225901 -0.489661
H	-4.775882 0.048709 -1.261920
H	-5.429972 -0.673250 0.323012
H	-5.274332 1.113781 -0.086041
 19
 Electronic_Energy: -873.426380816  Gyration_radius:  3.39202753564
 C	0.038377 0.419828 -1.527716
S	-0.989255 -0.375061 -0.323077
O	-0.129678 -0.442030 0.957443
O	-2.142386 0.507366 -0.052105
O	-1.280273 -1.730559 -0.790310
H	-0.487104 0.390535 -2.481141
H	0.238096 1.444164 -1.210369
H	0.973403 -0.134908 -1.576512
N	-2.723811 2.972113 0.715895
H	-3.730137 3.042374 0.940303
H	-2.488576 1.974916 0.405174
H	-2.495666 3.636570 -0.030695
H	-2.166341 3.206594 1.548582
O	7.447685 1.245742 0.110836
H	8.166828 1.728860 -0.321536
O	0.487995 -2.743960 1.016104
H	1.423044 -2.910375 0.763128
H	0.275208 -1.464137 1.090207
H	-0.110993 -2.929837 0.261369
 19
 Electronic_Energy: -873.414689501  Gyration_radius:  2.36377481933
 C	0.280857 1.215992 0.995495
S	1.402554 0.172501 0.100571
O	2.587870 0.923359 -0.224498
O	1.508430 -1.101318 0.790784
O	0.523031 -0.109175 -1.226778
H	-0.695630 0.678573 1.034726
H	0.491367 1.374783 2.020078
H	0.255699 2.138423 0.412575
N	-0.683765 -2.372397 -0.663122
H	-0.025049 -1.068975 -1.079733
H	-0.024853 -2.755125 0.048517
H	-1.616254 -2.200840 -0.202137
H	-0.804622 -3.061556 -1.396242
O	-2.844540 -1.034462 0.784416
H	-3.642766 -1.115811 1.267503
O	-2.512244 2.160157 -0.646036
H	-3.462939 1.367543 0.570299
H	-2.093145 2.926543 -0.414735
H	-1.821834 1.558768 -1.024208
 19
 Electronic_Energy: -873.420615787  Gyration_radius:  3.26426114412
 S	-1.081593 -0.140216 -0.717940
O	-1.686088 -0.090711 -2.213102
O	0.350594 -0.063170 -0.806921
H	-2.191588 -0.892754 -2.387868
O	-1.681458 -1.301563 -0.091787
C	-1.666157 1.360401 0.002451
H	-1.296995 2.189853 -0.594652
H	-2.754387 1.344394 0.038952
H	-1.225706 1.424721 1.008044
N	6.475753 -0.239361 -0.243745
H	5.879270 -1.073070 -0.274773
H	6.974090 -0.144126 -1.133292
H	5.896745 0.593027 -0.088841
H	7.149526 -0.330449 0.522344
O	-0.294929 3.170702 1.925460
H	-0.164316 3.601437 1.067218
O	-0.934200 -2.570689 2.486021
H	-1.057338 -1.776820 3.012874
H	-1.268487 -2.336193 1.611165
 19
 Electronic_Energy: -873.398378372  Gyration_radius:  3.20885749046
 C	2.914327 -0.837890 -0.603639
S	1.452615 0.031243 -0.113009
O	1.882637 0.999249 0.918874
O	0.960108 0.617925 -1.359344
O	0.546792 -1.068926 0.486242
H	2.627510 -1.559204 -1.362848
H	3.604107 -0.107382 -1.020577
H	3.339206 -1.313424 0.270942
N	-0.248192 2.742680 0.448099
H	-0.203155 2.524345 -0.555734
H	-1.155733 2.400629 0.793228
H	0.504958 2.161515 0.861437
H	-0.122237 3.738081 0.629852
O	-7.018044 0.268366 -0.430262
H	-7.036886 0.055760 0.524786
O	-1.158587 -2.673320 0.514409
H	-0.994466 -1.937811 -0.161006
H	-0.804562 -3.497638 0.126561
H	-0.452436 -2.282542 1.147286
 19
 Electronic_Energy: -873.387799462  Gyration_radius:  4.69839173638
 C	2.655331 -1.226869 -1.380418
S	3.173911 -0.399319 0.149078
O	4.646388 -0.282582 0.047124
O	2.447411 0.905725 0.128328
O	2.720032 -1.328473 1.233666
H	1.570746 -1.393192 -1.321869
H	2.896196 -0.591522 -2.241378
H	3.181391 -2.186107 -1.455367
N	-3.299244 4.456440 0.307029
H	-2.296697 4.350699 0.471869
H	-3.848870 2.680452 -0.105270
H	-3.713212 4.874101 1.130084
H	-3.437870 5.078262 -0.479111
O	-4.102187 1.792549 -0.535053
H	-3.483330 1.664900 -1.255027
O	-7.358460 -3.704167 0.124653
H	-6.587931 -3.493258 -0.496717
H	-7.101524 -4.647544 0.928269
H	-7.624220 -2.845978 0.582815
 19
 Electronic_Energy: -873.381566563  Gyration_radius:  3.61548247196
 C	-1.227109 2.092436 0.686098
S	-1.342710 0.372278 0.124062
O	-2.188188 -0.324588 1.133315
O	-1.988968 0.489224 -1.224027
O	0.036849 -0.115672 0.077829
H	-0.520602 2.675502 0.079911
H	-2.229344 2.507128 0.625921
H	-0.839033 2.114429 1.702322
N	6.306106 -1.572898 0.383514
H	6.572889 -0.849895 -0.269502
H	5.554514 -2.067271 -0.107084
H	7.077085 -2.194197 0.679723
H	5.861441 -1.094508 1.165416
O	4.768862 1.215845 -0.835611
H	4.334459 2.064575 -0.888564
O	-4.133481 -1.911951 -0.416403
H	-4.219911 -2.508773 -1.181201
H	-3.981390 -0.974496 -0.691834
H	-4.867421 -1.996134 0.217869
 19
 Electronic_Energy: -873.289890456  Gyration_radius:  3.57701001235
 C	2.449156 1.709285 -0.802964
S	1.821079 0.157307 -0.148697
O	1.430884 0.316050 1.272519
O	0.701418 -0.343624 -0.988683
O	2.852507 -0.929132 -0.193762
H	2.773711 1.567206 -1.841248
H	1.605502 2.408363 -0.757712
H	3.286618 2.051987 -0.183547
N	0.833953 -2.601769 0.743274
H	1.023849 -3.025860 -0.160215
H	1.688617 -2.627586 1.300169
H	0.639605 -1.633991 0.558749
H	0.014911 -2.977765 1.203771
O	-3.112950 3.724366 0.665497
H	-3.428366 2.891315 0.327302
O	-6.606734 -1.328583 -0.427823
H	-7.304036 -1.989542 -0.161745
H	-5.985119 -1.119067 0.330450
H	-6.106163 -1.617925 -1.243954
 19
 Electronic_Energy: -873.314681816  Gyration_radius:  3.97631531917
 C	0.414373 -1.758722 -0.390121
S	-0.733308 -0.404976 -0.675420
O	-1.220030 -0.025963 0.671941
O	0.038620 0.670678 -1.299738
O	-1.843455 -0.961773 -1.461523
H	0.816499 -2.078218 -1.349223
H	1.208615 -1.391849 0.258722
H	-0.103547 -2.595052 0.085655
N	-2.540484 -1.996884 1.835597
H	-2.595709 -1.535780 0.917265
H	-1.554632 -2.213626 2.000334
H	-2.855854 -1.333611 2.544706
H	-3.106832 -2.848530 1.863466
O	9.208454 0.316865 0.525372
H	8.261543 0.115127 0.481666
O	-2.052329 4.143334 0.597933
H	-1.694657 3.370989 1.098425
H	-1.432734 4.411970 -0.125793
H	-2.962697 3.963582 0.251177
 19
 Electronic_Energy: -873.299138857  Gyration_radius:  2.43220056717
 S	1.378830 0.049515 0.064280
O	2.504882 0.954540 -0.707556
O	0.180071 0.876220 0.153356
H	3.283275 1.008959 -0.133411
O	1.993880 -0.440479 1.290204
C	1.128239 -1.312188 -1.159962
H	1.034719 -0.668606 -2.043980
H	2.192234 -1.457456 -0.535617
H	0.237319 -1.561338 -0.513650
N	-3.379309 -0.591583 -0.528526
H	-3.155676 0.381871 -0.350194
H	-4.293846 -0.782752 -0.131059
H	-3.438763 -0.735120 -1.534865
H	-1.996200 -1.585342 0.190537
O	-1.435848 -2.029248 0.700136
H	-2.244395 0.200018 1.015968
O	-2.343682 2.120349 0.131777
H	-1.410217 1.890314 0.243336
H	-2.578410 2.680363 0.880565
 19
 Electronic_Energy: -873.291590636  Gyration_radius:  3.62738253965
 C	-1.569722 -0.644521 1.433023
S	-0.495296 -1.105880 0.082887
O	-1.019332 -2.382387 -0.386504
O	-0.630977 -0.023003 -0.883346
O	0.830697 -1.198330 0.680807
H	-1.236268 0.303742 1.835260
H	-2.581651 -0.555855 1.058374
H	-1.519967 -1.411532 2.195513
N	4.321264 4.177556 0.177379
H	4.747844 4.103283 -0.756572
H	3.729611 3.353191 0.350933
H	5.062342 4.224299 0.890380
H	3.745259 5.029450 0.224776
O	-5.853642 3.031993 -0.449783
H	-5.244530 3.645640 -0.927247
O	3.145659 -1.971565 -0.683353
H	2.920283 -2.908265 -0.461867
H	3.070149 -1.791400 -1.652446
H	2.621913 -1.327900 -0.145667
 19
 Electronic_Energy: -873.274272034  Gyration_radius:  4.2519119217
 C	2.850866 1.330489 -0.909176
S	2.348909 -0.267606 -0.270720
O	2.722287 -0.251181 1.150745
O	0.890769 -0.314644 -0.466987
O	3.075846 -1.259533 -1.066387
H	2.589060 1.382163 -1.963382
H	2.335227 2.112600 -0.355980
H	3.926448 1.428973 -0.784140
N	-0.898368 -1.352322 2.301040
H	0.115256 -1.341192 2.166655
H	-1.287102 -2.176720 1.836029
H	-1.129087 -1.355612 3.299055
H	-1.317951 -0.533028 1.849042
O	-3.942008 5.989494 0.037155
H	-4.246642 5.284130 0.635672
O	-6.432050 -2.937990 -0.875410
H	-6.338440 -2.114634 -1.421938
H	-7.306392 -2.974009 -0.408574
H	-6.258296 -3.756820 -1.406072
 19
 Electronic_Energy: -873.264829700  Gyration_radius:  3.30141854143
 C	-2.460879 -0.738827 -1.394506
S	-1.296422 -1.114763 -0.029983
O	-0.763635 0.175526 0.598042
O	-1.863760 -2.156675 0.906781
O	0.096862 -1.473728 -0.577985
H	-2.740703 -1.680518 -1.925082
H	-3.355241 -0.263575 -0.933665
H	-1.942285 -0.037886 -2.095655
N	1.075112 1.078633 1.763651
H	1.215815 1.139103 0.775387
H	1.995645 1.107515 2.136443
H	0.432509 1.796579 2.056279
H	0.670801 0.182320 1.962467
O	-1.164796 5.125029 -0.545396
H	-1.126864 4.317155 -0.955636
O	5.675345 -0.476338 -0.602374
H	5.034825 0.277086 -0.921884
H	5.336747 -1.368860 -0.929302
H	6.620874 -0.300704 -0.900691
 19
 Electronic_Energy: -873.250674189  Gyration_radius:  3.15317933077
 C	3.401882 -0.866400 0.553511
S	1.885792 -0.037949 0.054082
O	1.438798 -0.775257 -1.136424
O	0.986648 -0.192394 1.208492
O	2.294392 1.348465 -0.209445
H	3.793753 -0.374588 1.442025
H	3.178572 -1.909762 0.770259
H	4.121382 -0.798639 -0.260314
N	-5.154718 0.663148 0.661080
H	-4.280166 1.048843 1.019482
H	-4.862021 0.181410 -0.205613
H	-5.537108 0.002037 1.347882
H	-5.842083 1.398076 0.447195
O	-1.172341 2.736835 -0.712368
H	-0.449933 3.353442 -0.505313
O	-3.015413 -2.454317 -0.623245
H	-2.526400 -1.600515 -0.752291
H	-2.457155 -3.127378 -0.165823
H	-3.896451 -2.316041 -0.167511
 19
 Electronic_Energy: -873.230203988  Gyration_radius:  4.17838531453
 C	2.991422 0.801224 -1.102157
S	2.035975 -0.519613 -0.372347
O	0.714738 -0.396443 -0.975318
O	2.742992 -1.737663 -0.748002
O	2.057567 -0.244234 1.058741
H	3.994490 0.771316 -0.695770
H	3.019106 0.659476 -2.175173
H	2.519725 1.745827 -0.862581
N	-7.456609 -0.940735 -1.018746
H	-6.933102 -1.585224 -1.627290
H	-7.469150 -1.310056 -0.057915
H	-7.002076 -0.017097 -1.025439
H	-8.422107 -0.850563 -1.364339
O	-1.149387 6.400529 0.781414
H	-1.528913 5.564022 1.144411
O	-0.970301 -2.427270 2.326932
H	-1.084537 -3.159589 2.981084
H	-0.930687 -2.762980 1.397936
H	-1.655503 -1.722870 2.436659
 19
 Electronic_Energy: -873.223768486  Gyration_radius:  3.60918512064
 C	-2.622790 0.128914 0.496375
S	-1.414505 -0.986684 -0.200475
O	-0.442499 -0.117992 -0.852387
O	-0.879648 -1.713340 0.944312
O	-2.171673 -1.820692 -1.125376
H	-3.383994 -0.452776 1.000749
H	-2.126360 0.784530 1.200611
H	-3.065065 0.707833 -0.304510
N	3.202904 -0.350541 1.164379
H	3.038668 -0.428667 2.177628
H	2.407471 -0.760184 0.655231
H	3.300094 0.641720 0.908008
H	4.065384 -0.855031 0.916646
O	-3.350817 4.055460 0.157133
H	-3.803139 3.325445 -0.330754
O	6.422278 1.092288 -0.627655
H	7.020309 0.364825 -0.326969
H	6.329969 1.113307 -1.611698
H	5.544025 1.060446 -0.174468
 19
 Electronic_Energy: -873.147383617  Gyration_radius:  2.58933822371
 C	-0.710925 1.316996 -0.607343
S	0.865282 0.967401 0.106436
O	1.420857 2.203181 0.532123
O	0.800480 -0.068769 1.048356
O	1.698762 0.326956 -1.086988
H	-1.133636 0.457955 -1.092933
H	-1.384605 1.652550 0.178010
H	-0.531748 2.112651 -1.330464
N	-1.605590 -1.395655 0.147057
H	-0.940752 -2.098914 -0.248085
H	0.104552 -1.865262 -0.873978
H	-2.417409 -1.586152 0.655369
H	-0.852157 -1.195571 0.796578
O	-4.725107 -0.126044 -0.079088
H	-5.155729 0.658679 0.290042
O	1.944077 -2.845167 -0.037397
H	1.558266 -2.547818 0.781097
H	1.610338 -3.709362 -0.251483
H	1.690501 -1.410825 -1.008508
 19
 Electronic_Energy: -872.921073657  Gyration_radius:  4.67654450932
 C	-4.398320 0.485608 0.815263
S	-2.942446 0.319925 -0.211142
O	-2.939984 -1.010776 -0.834754
O	-2.875410 1.494553 -1.063335
O	-1.785176 0.348966 0.873509
H	-4.333267 1.433051 1.366309
H	-5.267192 0.489880 0.142680
H	-4.430882 -0.365560 1.500891
N	-0.314701 -1.757665 0.517533
H	0.676158 -1.611243 0.344006
H	-0.389350 -2.461897 1.248590
H	-1.171790 -0.512273 0.739909
H	-0.753048 -2.135587 -0.328385
O	6.322323 -0.652586 -0.426351
H	6.432570 -3.241468 -0.723802
O	8.753562 1.269008 0.057140
H	8.418147 1.947987 2.363581
H	9.713085 -0.250605 0.757340
H	6.975017 -0.614392 -1.396819
 19
 Electronic_Energy: -871.510576099  Gyration_radius:  3.0844666378
 S	0.463909 1.152551 0.364833
O	1.161443 0.352404 -2.209575
O	2.892762 1.679349 0.366759
H	0.241235 -0.448501 -1.749048
O	-0.378733 0.147247 3.089255
C	-2.712695 2.777953 -0.954858
H	-2.140125 3.438723 -3.138025
H	-4.502728 2.386655 -1.083812
H	-3.255680 3.443878 0.612834
N	2.597275 -2.658068 -0.301238
H	1.295061 -1.035225 0.167016
H	1.233800 -4.081863 -0.551115
H	3.801565 -3.044472 -1.583305
H	3.743460 -2.240424 0.683091
O	-0.946476 -0.141027 -0.006571
H	-1.024531 1.269799 0.302624
O	-3.095979 -3.450983 -0.217012
H	-3.635943 -2.232684 0.940377
H	-2.147557 -2.653868 -0.782995