C GROUP_BASE
PBC NVT SHAKE_BOND
Zinc Sulfate {Dissolved in Water (~0.4 M)} ;;;ZnSO4 (aq);;;;
0 1
30 1.373237543 0.698751321 1.172572984
16 -0.966651147 -3.281747697 1.322917150
8 -1.330461463 -3.124880808 -0.134180937
8 -1.050160398 -4.735280710 1.723376868
8 0.437972144 -2.768662451 1.532385387
8 -1.933936916 -2.493907362 2.173661443
1 1.248464496 3.366651220 -1.365161415
8 1.888496566 2.709228082 -0.967475901
1 2.386083378 3.217287595 -0.264423345
1 0.875956741 4.689746975 -7.849519749
8 0.580895514 4.721000525 -6.894552688
1 1.134390385 5.391353570 -6.400315677
1 7.614660678 1.165388182 -5.874094750
8 7.730328241 2.093756682 -6.227298576
1 8.388564267 2.042974588 -6.978395450
1 0.749083745 -6.637972552 -6.011291949
8 1.663844430 -6.509777817 -6.394409422
1 2.091536892 -5.702093152 -5.988546587
1 -4.683511101 -1.240251512 -7.523278930
8 -4.131683163 -0.782558499 -6.826139752
1 -3.210400319 -1.171137458 -6.810509225
1 6.198044732 3.294390972 -3.713996350
8 6.659439464 4.163385300 -3.535212234
1 5.930424671 4.841854229 -3.625861798
1 -3.037397529 2.400854257 -1.165660456
8 -2.477948902 3.203313816 -0.958113137
1 -1.586468285 3.199884688 -1.411158997
1 5.718454462 -3.861978841 0.875828489
8 4.771464322 -3.542875861 0.913016706
1 4.582333629 -2.894652929 1.650605082
1 -3.062028935 -3.138017343 -5.311044652
8 -3.020742152 -2.149475628 -5.456236522
1 -2.121678555 -1.769882780 -5.238076213
1 3.799250791 3.357717717 -3.288390154
8 3.125756961 3.911055602 -2.798264407
1 3.586526441 4.185668468 -1.954298021
1 -2.153361695 4.570079681 3.008381493
8 -1.806391492 5.507727395 3.029080308
1 -1.111267031 5.558644079 2.311996299
1 6.448800283 6.060217692 2.690787857
8 6.491179680 5.140747205 3.081656134
1 6.236021275 4.471343017 2.383951167
1 -2.171206346 3.906162521 1.185340417
8 -3.066490285 3.502974182 1.374828758
1 -3.690007164 3.642710137 0.605608007
1 -1.560253945 -4.739790038 4.489116363
8 -0.818019505 -4.513211116 5.119790628
1 -0.218983166 -3.910774674 4.592319492
1 7.595189033 3.946569458 5.204197817
8 6.814725455 3.653389906 4.652000069
1 6.440274486 2.876283462 5.157857803
1 3.961311869 0.258029110 -1.034981889
8 4.271975104 -0.018978083 -0.125720997
1 5.264550752 -0.121570925 -0.191053159
1 3.258716093 -4.216599809 -1.958458034
8 2.422852932 -4.466659593 -2.447132651
1 1.721249040 -3.955825831 -1.950342103
1 6.390015104 5.570609447 -7.595795975
8 6.672826753 6.007681309 -6.741989347
1 6.035163273 6.733669972 -6.484451489
1 -6.621788279 4.627323849 -3.414106774
8 -7.111333919 3.780465324 -3.621894416
1 -6.539584117 3.202668241 -4.204348444
1 -3.728639748 -0.818237671 -1.212097548
8 -3.617013910 -0.312352400 -0.356749803
1 -4.553532780 -0.183424075 -0.030697821
1 -7.089858315 4.492373365 0.657066940
8 -6.193876572 4.272820704 1.043089408
1 -6.232353261 3.759685916 1.900534586
1 0.498138187 -0.816522782 -4.755560290
8 0.118658095 -1.741644483 -4.743531249
1 -0.821614309 -1.666999619 -4.411392796
1 6.544488422 -0.922185856 -2.979725486
8 6.692603908 -1.770950151 -3.487328653
1 5.876465889 -2.019024530 -4.009226953
1 -5.868530079 -3.333452974 -5.506195218
8 -6.470174962 -2.652030319 -5.089437972
1 -6.007206740 -2.224454539 -4.313010656
1 -5.043059273 6.100626722 -3.093368352
8 -4.632187825 6.972955195 -3.358373424
1 -5.335268845 7.395991032 -3.929965727
1 5.280692890 8.652834201 4.286574101
8 5.530702313 7.726135240 4.567152653
1 4.837099179 7.433159107 5.225240548
1 5.232322169 -4.482031880 -2.448030052
8 6.171941290 -4.767685839 -2.636491513
1 6.660432232 -4.048524091 -3.130640257
1 -2.501204595 1.488233024 0.714980311
8 -3.459187447 1.201527186 0.723263845
1 -4.118875353 1.838140798 0.323845547
1 1.322258696 2.011938890 -3.227786335
8 1.564554465 2.565786200 -4.024370240
1 1.812192500 3.477004849 -3.695195549
1 2.717570233 -1.262182966 -2.955604790
8 3.708536783 -1.146724675 -3.023829996
1 3.995462890 -0.450288918 -2.366068150
1 -0.312602078 0.072659430 -5.438036860
8 0.096500614 -0.558326653 -6.097196590
1 0.276563660 -0.138957252 -6.986975554
1 3.165822177 -6.318128773 -0.368288504
8 4.018090517 -6.300012125 -0.891079536
1 4.722798515 -6.405640312 -0.189488968
1 0.902120386 -1.854110084 3.359086004
8 0.934501771 -1.889288466 4.357942314
1 1.036594961 -2.817558045 4.715563022
1 -3.197453678 4.766323826 -2.885556875
8 -3.842616363 5.518177962 -3.021499761
1 -3.900051150 5.608183024 -4.015783592
1 -2.334633717 6.353632103 -1.208046322
8 -2.298723938 5.739115885 -0.419959838
1 -2.204614126 4.871264387 -0.907788825
1 2.669702448 -0.654630058 4.171501038
8 2.757418314 0.125560287 3.552139308
1 2.707504276 -0.255733197 2.629033752
1 5.703653982 -1.378742901 4.604964808
8 5.250839404 -1.734010188 5.422732571
1 4.758287478 -2.558386399 5.143812399
1 5.878490602 6.415277150 0.354587932
8 4.898833741 6.606221219 0.416335790
1 4.544780449 6.865826526 -0.482135886
1 3.521439027 -3.436467034 -6.906094347
8 3.742469261 -4.337201296 -7.280024051
1 4.630739836 -4.647925803 -6.941755420
1 -8.026222967 2.662948466 2.436032805
8 -7.174816110 3.023181237 2.817265954
1 -7.127432608 3.953512910 2.453620820
1 4.810866847 5.076646303 0.504886654
8 4.708208143 4.392939541 1.227386657
1 4.622084507 3.522769087 0.742220603
1 2.138262234 -3.444191910 -3.072106298
8 2.802495871 -3.202228833 -3.779388099
1 2.308926441 -2.551344795 -4.356223594
1 -5.874658791 0.886254042 1.649186776
8 -6.608914995 1.547575002 1.495816587
1 -6.797983228 1.931700193 2.399531720
1 6.336616486 6.087477208 -2.547242668
8 6.041688538 6.196146723 -3.496562657
1 6.806273874 5.884009884 -4.060459686
1 2.451109251 1.290916810 -6.146754931
8 1.970192922 2.001868085 -5.633658674
1 1.406546964 1.477001886 -4.995835259
1 -3.735069814 -3.193147646 -7.617187524
8 -4.072210461 -3.635478136 -6.786115973
1 -4.835248131 -3.088546588 -6.441675272
1 -7.498766791 -0.712535342 -0.331038361
8 -7.375452181 0.214558970 -0.685001129
1 -6.781631710 0.753492297 -0.087566516
1 4.588731160 -3.938682976 -0.037152359
8 3.655194678 -4.104778205 0.280529888
1 3.048149311 -4.117707827 -0.514032096
1 -7.559497964 3.069309626 -5.106557975
8 -6.711227079 2.605657286 -4.850700566
1 -6.304472570 2.219271295 -5.678502859
1 5.279013650 -1.200523903 1.276602185
8 5.352654240 -0.205143599 1.214997677
1 4.575453079 0.212789543 1.685412650
1 -1.614417809 6.225709892 -4.879299207
8 -2.062653588 7.119601449 -4.885823875
1 -1.670792206 7.610851266 -4.107930389
1 1.849087055 4.175190861 5.552010737
8 2.007107611 3.189696532 5.490120261
1 1.602839294 2.859977472 4.636977559
1 6.366861554 0.246843228 2.970434709
8 6.617358176 -0.371343302 3.715482934
1 6.981911935 -1.167942853 3.233269587
1 0.161300139 7.242214032 5.031170345
8 0.689051076 6.707622127 4.371101831
1 0.112602444 6.722471810 3.554103384
1 1.764269892 -4.876995838 6.249023955
8 1.376008371 -5.570915071 5.642617254
1 0.626287236 -5.163879561 5.120850721
1 -8.160610095 -4.235181797 -1.168208106
8 -7.286201237 -4.241369717 -1.653358452
1 -6.665622549 -3.515609235 -1.356451367
1 5.702070173 5.922145895 -1.770623883
8 6.320536543 6.162753135 -1.022554698
1 7.274368722 6.132199362 -1.321336625
1 0.215643221 -4.206267095 -3.608561129
8 -0.713371557 -4.574519317 -3.644918316
1 -1.194840926 -4.237089554 -4.453823997
1 6.031493162 0.764434116 -3.231682352
8 6.298850964 0.848481765 -2.271757459
1 6.923506002 0.090601896 -2.083544313
1 -3.653842908 -5.821332753 -7.396646687
8 -3.851007807 -6.310876649 -6.547251151
1 -4.631081202 -6.900517135 -6.756558569
1 4.228904307 1.820590657 2.197896670
8 3.294741263 1.506671072 2.028209015
1 2.617762190 1.933613658 2.627724956
1 -7.394139207 3.211084144 -6.990582112
8 -7.136102781 4.147478976 -6.752712565
1 -6.549873902 3.940804682 -5.969372640
1 -5.876778086 5.661081932 -0.310751619
8 -5.487494216 5.560310224 -1.226340572
1 -4.498402564 5.485875417 -1.099229738
1 -4.770054543 -3.247905297 -2.875836043
8 -4.238011793 -2.593029281 -2.339116454
1 -4.617947746 -1.725806310 -2.660944035
1 -5.703780780 0.020705431 -1.832018809
8 -5.236204103 0.163940640 -2.704289252
1 -5.601202075 0.997504854 -3.118954397
1 -0.822774912 0.610632010 6.266419630
8 -1.766866377 0.931666163 6.341442153
1 -2.204280993 0.570322425 5.517974390
1 0.855574016 -3.016132750 6.210932397
8 0.432567164 -3.836737671 6.595214541
1 0.197166835 -3.510920527 7.510872706
1 -4.265227202 2.599369429 -0.381654242
8 -4.777587085 1.771193948 -0.608838582
1 -4.271423844 0.923137883 -0.451995715
1 2.422402447 -1.132019523 -0.627268386
8 1.980716579 -0.406890084 -0.098968387
1 0.997113641 -0.443311937 -0.275599955
1 0.327869451 4.397243056 3.567875563
8 -0.668762096 4.423050162 3.490032439
1 -0.996516822 5.302957547 3.834038012
1 2.291142306 5.008255213 0.146889891
8 1.830074053 5.705632961 0.695597774
1 2.484862103 6.443097175 0.861124640
1 -3.904855953 -6.734346166 3.885394574
8 -4.108593994 -6.552173095 4.847321693
1 -5.074206565 -6.295704386 4.889938166
1 -6.870821341 4.672676002 6.308921576
8 -7.037783702 5.488874214 5.755799484
1 -6.331583468 5.553976712 5.050786794
1 3.943997662 -7.482967359 2.434762450
8 3.725281113 -7.217546998 1.495765590
1 2.749654203 -7.033740242 1.375902300
1 7.965802178 -6.436126200 1.055867256
8 7.002978356 -6.697981432 0.989518737
1 6.524741441 -5.904753352 0.612585499
1 0.879438146 -4.745585651 -7.529943199
8 0.866374180 -4.423379587 -6.583363785
1 1.791190778 -4.486745344 -6.208265075
1 -4.610272922 -4.883035279 -1.371271097
8 -4.059464648 -4.141887611 -1.755081439
1 -3.351430531 -4.014544679 -1.060479779
1 -1.740056022 0.959368311 -4.911062766
8 -1.895304644 0.633022284 -3.978648622
1 -2.805029062 0.886853462 -3.650058884
1 -4.936306783 3.044196139 6.674458533
8 -4.306248835 2.658221454 6.000625820
1 -4.612846464 2.912055608 5.083256693
1 -0.737218821 5.394072623 6.613881281
8 -1.364273484 5.837983016 5.973767218
1 -1.100125111 6.780157908 5.767534074
1 -2.899394343 -1.468690188 6.871784509
8 -2.623244861 -1.640242151 5.926104126
1 -2.565796097 -0.835710115 5.334979906
1 1.089636401 -0.110399080 4.886433737
8 0.747782059 -0.454743672 5.760826332
1 1.534347089 -0.653390020 6.345510077
1 6.417804874 -3.193064684 -5.941124830
8 6.589027552 -3.896946076 -5.251752811
1 6.233552859 -4.777666254 -5.564753946
1 1.434257931 -5.769033650 -2.155153538
8 1.606505574 -6.689916852 -1.805432394
1 2.581716885 -6.907805878 -1.843997534
1 4.657501070 -2.791601683 3.784317405
8 3.810216726 -2.390327974 3.436339458
1 3.393372644 -3.135742058 2.916148286
1 3.392830374 0.446921000 -4.881952802
8 2.849421238 -0.340374510 -5.173281295
1 3.339681520 -0.743293447 -5.946133924
1 1.793062688 2.223572625 -2.474417478
8 2.426954584 1.450458176 -2.496214569
1 2.429825354 0.972078692 -3.374363091
1 -2.577218447 -1.340034345 -2.257044114
8 -1.740753906 -0.916827615 -2.605215244
1 -1.570246949 -0.150563844 -1.985725767
1 3.674808723 -6.462835976 -4.380138852
8 2.942303894 -6.969084826 -3.925002854
1 2.051018161 -6.724603822 -4.306891295
1 -3.885971612 -5.516590432 3.234742524
8 -3.553135502 -4.585177619 3.087466268
1 -3.657373269 -4.150212202 3.981859679
1 -3.189958893 2.849633631 6.063210342
8 -2.798416573 3.748321656 6.260832318
1 -2.364375493 4.050699368 5.412200443
1 -7.106073203 -2.944701786 0.126659964
8 -7.241277820 -2.008333845 0.450596363
1 -6.640055808 -1.794562206 1.220553362
1 -0.553984132 0.640146680 -6.825810336
8 -0.429326069 1.612117055 -6.626476554
1 -1.309739569 1.875333046 -6.232028315
1 6.192672040 -7.027591603 -6.144871954
8 5.384319931 -7.367241057 -5.664034023
1 4.846251310 -6.597556454 -5.320424111
1 -6.467014575 7.258310594 1.756552197
8 -5.488752208 7.450836830 1.833600162
1 -5.078012994 6.591546584 2.138417440
1 1.789199866 -4.531295976 2.010380344
8 2.207551620 -3.965519695 2.720928731
1 1.465620468 -3.407352024 3.092394767
1 -3.251524351 -1.025386507 4.207995652
8 -3.237743765 -1.222308909 3.227673428
1 -2.389929626 -1.655691048 2.922073845
1 -3.801002700 1.088449485 2.925408180
8 -4.007951310 1.798121397 3.598860517
1 -4.999453041 1.835954167 3.723331388
1 4.893611058 -1.281539732 -7.401001887
8 4.354600210 -0.745026617 -6.751678406
1 5.004358059 -0.241852072 -6.181915197
1 -4.475592457 -6.301529692 -0.075017234
8 -4.405618692 -5.461996614 -0.613800940
1 -3.421923176 -5.286391469 -0.652607714
1 -5.628048487 3.830509231 -3.285482503
8 -5.008712585 3.618957299 -4.041570342
1 -4.059736967 3.604894675 -3.726534602
1 -2.945370633 -0.456280985 4.567816087
8 -2.175662956 0.167605501 4.703151763
1 -1.414512061 -0.225335039 4.187160437
1 -2.162461856 -6.506814209 -1.318319343
8 -1.648928633 -6.185903169 -0.522518028
1 -1.594669744 -5.195755539 -0.393430291
1 1.403087220 6.733980511 -1.748113129
8 1.334350556 5.742682272 -1.635849729
1 1.127952028 5.607514326 -0.666762904
1 6.130758624 -5.329656531 5.822849065
8 6.300484707 -5.630695942 6.761235089
1 5.471519909 -5.593940050 7.319326808
1 -4.187325157 5.869922939 -5.826510296
8 -3.494298983 5.491638759 -6.440200609
1 -3.591603814 5.935276616 -7.331108698
1 5.754695378 2.773812151 -0.231478647
8 5.697789256 1.887167185 0.227457512
1 5.970386821 1.171535680 -0.415630442
1 -6.338218281 -7.292704870 -1.922274118
8 -5.805860491 -7.364029896 -2.765783409
1 -5.023864108 -7.970262890 -2.620996624
1 -4.720533568 6.797541354 -0.207326641
8 -4.266856616 7.004961125 0.659364920
1 -3.876278264 7.921999244 0.578806630
1 4.101235888 5.035766088 4.419847163
8 4.325991466 5.117366504 5.390839595
1 5.321368123 5.093020052 5.483751170
1 1.221734555 3.852874159 3.112972465
8 1.499645903 4.295071828 3.965748229
1 0.835203249 4.952610154 4.320937348
1 -3.350329010 -2.407267430 -3.397066183
8 -2.555588995 -2.857132168 -3.804509463
1 -2.090369293 -2.720425850 -4.679084794
1 0.049904101 -1.844142407 -1.683619264
8 0.804515822 -1.976724949 -2.326256814
1 1.058935786 -1.061590485 -2.638985762
1 -2.661179840 -6.372137025 2.559758314
8 -2.322247354 -7.058873471 1.916704798
1 -1.848009477 -7.734887228 2.480711744
1 1.571141494 5.000208878 -4.455193519
8 2.097983912 5.724975668 -4.011177565
1 1.589496371 6.563935996 -4.205048628
1 4.090362216 0.770432683 7.110206638
8 4.721008214 0.423505353 6.415996978
1 4.859734239 1.162321876 5.756523524
1 1.499731208 -3.793356263 5.824056328
8 2.420960598 -3.873623365 6.204705254
1 2.241196350 -4.287136458 7.097281154
1 -4.941812512 -4.770528155 6.416783496
8 -4.019814734 -5.105895102 6.223265776
1 -3.585839833 -4.435541080 5.621359412
1 -5.646236548 -2.796748225 6.016393885
8 -6.435457704 -3.385677093 5.842345749
1 -6.665545983 -3.216613720 4.883973713
1 2.548076111 -5.163764805 4.278396100
8 3.184880044 -5.926694588 4.389836206
1 2.995227799 -6.299210123 5.298276739
ENDCART
ATOMLABELS
"Zn1"
"S1"
"O1"
"O2"
"O3"
"O4"
"H1"
"O5"
"H2"
"H10"
"O11"
"H12"
"H13"
"O14"
"H15"
"H16"
"O17"
"H18"
"H19"
"O20"
"H21"
"H22"
"O23"
"H24"
"H25"
"O26"
"H27"
"H28"
"O29"
"H30"
"H31"
"O32"
"H33"
"H34"
"O35"
"H36"
"H37"
"O38"
"H39"
"H40"
"O41"
"H42"
"H43"
"O44"
"H45"
"H46"
"O47"
"H48"
"H49"
"O50"
"H51"
"H52"
"O53"
"H54"
"H55"
"O56"
"H57"
"H58"
"O59"
"H60"
"H61"
"O62"
"H63"
"H64"
"O65"
"H66"
"H67"
"O68"
"H69"
"H70"
"O71"
"H72"
"H73"
"O74"
"H75"
"H76"
"O77"
"H78"
"H79"
"O80"
"H81"
"H82"
"O83"
"H84"
"H85"
"O86"
"H87"
"H88"
"O89"
"H90"
"H91"
"O92"
"H93"
"H94"
"O95"
"H96"
"H97"
"O98"
"H99"
"H100"
"O101"
"H102"
"H103"
"O104"
"H105"
"H106"
"O107"
"H108"
"H109"
"O110"
"H111"
"H112"
"O113"
"H114"
"H115"
"O116"
"H117"
"H118"
"O119"
"H120"
"H121"
"O122"
"H123"
"H124"
"O125"
"H126"
"H127"
"O128"
"H129"
"H130"
"O131"
"H132"
"H133"
"O134"
"H135"
"H136"
"O137"
"H138"
"H139"
"O140"
"H141"
"H142"
"O143"
"H144"
"H145"
"O146"
"H147"
"H148"
"O149"
"H150"
"H151"
"O152"
"H153"
"H154"
"O155"
"H156"
"H157"
"O158"
"H159"
"H160"
"O161"
"H162"
"H163"
"O164"
"H165"
"H166"
"O167"
"H168"
"H169"
"O170"
"H171"
"H172"
"O173"
"H174"
"H175"
"O176"
"H177"
"H178"
"O179"
"H180"
"H181"
"O182"
"H183"
"H184"
"O185"
"H186"
"H187"
"O188"
"H189"
"H190"
"O191"
"H192"
"H193"
"O194"
"H195"
"H196"
"O197"
"H198"
"H199"
"O200"
"H201"
"H202"
"O203"
"H204"
"H205"
"O206"
"H207"
"H208"
"O209"
"H210"
"H211"
"O212"
"H213"
"H214"
"O215"
"H216"
"H217"
"O218"
"H219"
"H220"
"O221"
"H222"
"H223"
"O224"
"H225"
"H226"
"O227"
"H228"
"H229"
"O230"
"H231"
"H232"
"O233"
"H234"
"H235"
"O236"
"H237"
"H238"
"O239"
"H240"
"H241"
"O242"
"H243"
"H244"
"O245"
"H246"
"H247"
"O248"
"H249"
"H250"
"O251"
"H252"
"H253"
"O254"
"H255"
"H256"
"O257"
"H258"
"H259"
"O260"
"H261"
"H262"
"O263"
"H264"
"H265"
"O266"
"H267"
"H268"
"O269"
"H270"
"H271"
"O272"
"H273"
"H274"
"O275"
"H276"
"H277"
"O278"
"H279"
"H280"
"O281"
"H282"
"H283"
"O284"
"H285"
"H286"
"O287"
"H288"
"H289"
"O290"
"H291"
"H292"
"O293"
"H294"
"H295"
"O296"
"H297"
"H298"
"O299"
"H300"
"H301"
"O302"
"H303"
"H304"
"O305"
"H306"
"H307"
"O308"
"H309"
"H310"
"O311"
"H312"
"H313"
"O314"
"H315"
"H316"
"O317"
"H318"
"H319"
"O320"
"H321"
"H322"
"O323"
"H324"
"H325"
"O326"
"H327"
"H328"
"O329"
"H330"
"H331"
"O332"
"H333"
"H334"
"O335"
"H336"
"H337"
"O338"
"H339"
"H340"
"O341"
"H342"
"H343"
"O344"
"H345"
"H346"
"O347"
"H348"
"H349"
"O350"
"H351"
"H352"
"O353"
"H354"
"H355"
"O356"
"H357"
"H358"
"O359"
"H360"
"H361"
"O362"
"H363"
"H364"
"O365"
"H366"
ENDATOMLABELS
HESSIAN
-1 -4 9 9 9 9 13 8 13 13 8 13
13 8 13 13 8 13 13 8 13 13 8 13
13 8 13 13 8 13 13 8 13 13 8 13
13 8 13 13 8 13 13 8 13 13 8 13
13 8 13 13 8 13 13 8 13 13 8 13
13 8 13 13 8 13 13 8 13 13 8 13
13 8 13 13 8 13 13 8 13 13 8 13
13 8 13 13 8 13 13 8 13 13 8 13
13 8 13 13 8 13 13 8 13 13 8 13
13 8 13 13 8 13 13 8 13 13 8 13
13 8 13 13 8 13 13 8 13 13 8 13
13 8 13 13 8 13 13 8 13 13 8 13
13 8 13 13 8 13 13 8 13 13 8 13
13 8 13 13 8 13 13 8 13 13 8 13
13 8 13 13 8 13 13 8 13 13 8 13
13 8 13 13 8 13 13 8 13 13 8 13
13 8 13 13 8 13 13 8 13 13 8 13
13 8 13 13 8 13 13 8 13 13 8 13
13 8 13 13 8 13 13 8 13 13 8 13
13 8 13 13 8 13 13 8 13 13 8 13
13 8 13 13 8 13 13 8 13 13 8 13
13 8 13 13 8 13 13 8 13 13 8 13
13 8 13 13 8 13 13 8 13 13 8 13
13 8 13 13 8 13 13 8 13 13 8 13
13 8 13 13 8 13 13 8 13 13 8 13
13 8 13 13 8 13 13 8 13 13 8 13
13 8 13 13 8 13 13 8 13 13 8 13
13 8 13 13 8 13 13 8 13 13 8 13
13 8 13 13 8 13 13 8 13 13 8 13
13 8 13 13 8 13 13 8 13 13 8 13
13 8 13 13 8 13
2 3 5
2 4 5
2 5 5
2 6 5
7 8 1
8 9 1
10 11 1
11 12 1
13 14 1
14 15 1
16 17 1
17 18 1
19 20 1
20 21 1
22 23 1
23 24 1
25 26 1
26 27 1
28 29 1
29 30 1
31 32 1
32 33 1
34 35 1
35 36 1
37 38 1
38 39 1
40 41 1
41 42 1
43 44 1
44 45 1
46 47 1
47 48 1
49 50 1
50 51 1
52 53 1
53 54 1
55 56 1
56 57 1
58 59 1
59 60 1
61 62 1
62 63 1
64 65 1
65 66 1
67 68 1
68 69 1
70 71 1
71 72 1
73 74 1
74 75 1
76 77 1
77 78 1
79 80 1
80 81 1
82 83 1
83 84 1
85 86 1
86 87 1
88 89 1
89 90 1
91 92 1
92 93 1
94 95 1
95 96 1
97 98 1
98 99 1
100 101 1
101 102 1
103 104 1
104 105 1
106 107 1
107 108 1
109 110 1
110 111 1
112 113 1
113 114 1
115 116 1
116 117 1
118 119 1
119 120 1
121 122 1
122 123 1
124 125 1
125 126 1
127 128 1
128 129 1
130 131 1
131 132 1
133 134 1
134 135 1
136 137 1
137 138 1
139 140 1
140 141 1
142 143 1
143 144 1
145 146 1
146 147 1
148 149 1
149 150 1
151 152 1
152 153 1
154 155 1
155 156 1
157 158 1
158 159 1
160 161 1
161 162 1
163 164 1
164 165 1
166 167 1
167 168 1
169 170 1
170 171 1
172 173 1
173 174 1
175 176 1
176 177 1
178 179 1
179 180 1
181 182 1
182 183 1
184 185 1
185 186 1
187 188 1
188 189 1
190 191 1
191 192 1
193 194 1
194 195 1
196 197 1
197 198 1
199 200 1
200 201 1
202 203 1
203 204 1
205 206 1
206 207 1
208 209 1
209 210 1
211 212 1
212 213 1
214 215 1
215 216 1
217 218 1
218 219 1
220 221 1
221 222 1
223 224 1
224 225 1
226 227 1
227 228 1
229 230 1
230 231 1
232 233 1
233 234 1
235 236 1
236 237 1
238 239 1
239 240 1
241 242 1
242 243 1
244 245 1
245 246 1
247 248 1
248 249 1
250 251 1
251 252 1
253 254 1
254 255 1
256 257 1
257 258 1
259 260 1
260 261 1
262 263 1
263 264 1
265 266 1
266 267 1
268 269 1
269 270 1
271 272 1
272 273 1
274 275 1
275 276 1
277 278 1
278 279 1
280 281 1
281 282 1
283 284 1
284 285 1
286 287 1
287 288 1
289 290 1
290 291 1
292 293 1
293 294 1
295 296 1
296 297 1
298 299 1
299 300 1
301 302 1
302 303 1
304 305 1
305 306 1
307 308 1
308 309 1
310 311 1
311 312 1
313 314 1
314 315 1
316 317 1
317 318 1
319 320 1
320 321 1
322 323 1
323 324 1
325 326 1
326 327 1
328 329 1
329 330 1
331 332 1
332 333 1
334 335 1
335 336 1
337 338 1
338 339 1
340 341 1
341 342 1
343 344 1
344 345 1
346 347 1
347 348 1
349 350 1
350 351 1
352 353 1
353 354 1
355 356 1
356 357 1
358 359 1
359 360 1
361 362 1
362 363 1
364 365 1
365 366 1
ENDHESS
GROUPS
1 0 0
1
1
"mol.1"
1 0 0
5
2 3 4 5 6
"mol.2"
1 0 0
3
7 8 9
"mol.3"
1 0 0
3
10 11 12
"mol.4"
1 0 0
3
13 14 15
"mol.5"
1 0 0
3
16 17 18
"mol.6"
1 0 0
3
19 20 21
"mol.7"
1 0 0
3
22 23 24
"mol.8"
1 0 0
3
25 26 27
"mol.9"
1 0 0
3
28 29 30
"mol.10"
1 0 0
3
31 32 33
"mol.11"
1 0 0
3
34 35 36
"mol.12"
1 0 0
3
37 38 39
"mol.13"
1 0 0
3
40 41 42
"mol.14"
1 0 0
3
43 44 45
"mol.15"
1 0 0
3
46 47 48
"mol.16"
1 0 0
3
49 50 51
"mol.17"
1 0 0
3
52 53 54
"mol.18"
1 0 0
3
55 56 57
"mol.19"
1 0 0
3
58 59 60
"mol.20"
1 0 0
3
61 62 63
"mol.21"
1 0 0
3
64 65 66
"mol.22"
1 0 0
3
67 68 69
"mol.23"
1 0 0
3
70 71 72
"mol.24"
1 0 0
3
73 74 75
"mol.25"
1 0 0
3
76 77 78
"mol.26"
1 0 0
3
79 80 81
"mol.27"
1 0 0
3
82 83 84
"mol.28"
1 0 0
3
85 86 87
"mol.29"
1 0 0
3
88 89 90
"mol.30"
1 0 0
3
91 92 93
"mol.31"
1 0 0
3
94 95 96
"mol.32"
1 0 0
3
97 98 99
"mol.33"
1 0 0
3
100 101 102
"mol.34"
1 0 0
3
103 104 105
"mol.35"
1 0 0
3
106 107 108
"mol.36"
1 0 0
3
109 110 111
"mol.37"
1 0 0
3
112 113 114
"mol.38"
1 0 0
3
115 116 117
"mol.39"
1 0 0
3
118 119 120
"mol.40"
1 0 0
3
121 122 123
"mol.41"
1 0 0
3
124 125 126
"mol.42"
1 0 0
3
127 128 129
"mol.43"
1 0 0
3
130 131 132
"mol.44"
1 0 0
3
133 134 135
"mol.45"
1 0 0
3
136 137 138
"mol.46"
1 0 0
3
139 140 141
"mol.47"
1 0 0
3
142 143 144
"mol.48"
1 0 0
3
145 146 147
"mol.49"
1 0 0
3
148 149 150
"mol.50"
1 0 0
3
151 152 153
"mol.51"
1 0 0
3
154 155 156
"mol.52"
1 0 0
3
157 158 159
"mol.53"
1 0 0
3
160 161 162
"mol.54"
1 0 0
3
163 164 165
"mol.55"
1 0 0
3
166 167 168
"mol.56"
1 0 0
3
169 170 171
"mol.57"
1 0 0
3
172 173 174
"mol.58"
1 0 0
3
175 176 177
"mol.59"
1 0 0
3
178 179 180
"mol.60"
1 0 0
3
181 182 183
"mol.61"
1 0 0
3
184 185 186
"mol.62"
1 0 0
3
187 188 189
"mol.63"
1 0 0
3
190 191 192
"mol.64"
1 0 0
3
193 194 195
"mol.65"
1 0 0
3
196 197 198
"mol.66"
1 0 0
3
199 200 201
"mol.67"
1 0 0
3
202 203 204
"mol.68"
1 0 0
3
205 206 207
"mol.69"
1 0 0
3
208 209 210
"mol.70"
1 0 0
3
211 212 213
"mol.71"
1 0 0
3
214 215 216
"mol.72"
1 0 0
3
217 218 219
"mol.73"
1 0 0
3
220 221 222
"mol.74"
1 0 0
3
223 224 225
"mol.75"
1 0 0
3
226 227 228
"mol.76"
1 0 0
3
229 230 231
"mol.77"
1 0 0
3
232 233 234
"mol.78"
1 0 0
3
235 236 237
"mol.79"
1 0 0
3
238 239 240
"mol.80"
1 0 0
3
241 242 243
"mol.81"
1 0 0
3
244 245 246
"mol.82"
1 0 0
3
247 248 249
"mol.83"
1 0 0
3
250 251 252
"mol.84"
1 0 0
3
253 254 255
"mol.85"
1 0 0
3
256 257 258
"mol.86"
1 0 0
3
259 260 261
"mol.87"
1 0 0
3
262 263 264
"mol.88"
1 0 0
3
265 266 267
"mol.89"
1 0 0
3
268 269 270
"mol.90"
1 0 0
3
271 272 273
"mol.91"
1 0 0
3
274 275 276
"mol.92"
1 0 0
3
277 278 279
"mol.93"
1 0 0
3
280 281 282
"mol.94"
1 0 0
3
283 284 285
"mol.95"
1 0 0
3
286 287 288
"mol.96"
1 0 0
3
289 290 291
"mol.97"
1 0 0
3
292 293 294
"mol.98"
1 0 0
3
295 296 297
"mol.99"
1 0 0
3
298 299 300
"mol.100"
1 0 0
3
301 302 303
"mol.101"
1 0 0
3
304 305 306
"mol.102"
1 0 0
3
307 308 309
"mol.103"
1 0 0
3
310 311 312
"mol.104"
1 0 0
3
313 314 315
"mol.105"
1 0 0
3
316 317 318
"mol.106"
1 0 0
3
319 320 321
"mol.107"
1 0 0
3
322 323 324
"mol.108"
1 0 0
3
325 326 327
"mol.109"
1 0 0
3
328 329 330
"mol.110"
1 0 0
3
331 332 333
"mol.111"
1 0 0
3
334 335 336
"mol.112"
1 0 0
3
337 338 339
"mol.113"
1 0 0
3
340 341 342
"mol.114"
1 0 0
3
343 344 345
"mol.115"
1 0 0
3
346 347 348
"mol.116"
1 0 0
3
349 350 351
"mol.117"
1 0 0
3
352 353 354
"mol.118"
1 0 0
3
355 356 357
"mol.119"
1 0 0
3
358 359 360
"mol.120"
1 0 0
3
361 362 363
"mol.121"
1 0 0
3
364 365 366
"mol.122"
1 0 2
1
G1
"group.1"
1 0 2
1
G2
"group.2"
1 0 2
120
G3 G4 G5 G6 G7 G8 G9 G10 G11 G12 G13 G14 G15 G16 G17 G18 G19 G20 G21 G22 G23 G24
G25 G26 G27 G28 G29 G30 G31 G32 G33 G34 G35 G36 G37 G38 G39 G40 G41 G42 G43 G44
G45 G46 G47 G48 G49 G50 G51 G52 G53 G54 G55 G56 G57 G58 G59 G60 G61 G62 G63 G64
G65 G66 G67 G68 G69 G70 G71 G72 G73 G74 G75 G76 G77 G78 G79 G80 G81 G82 G83 G84
G85 G86 G87 G88 G89 G90 G91 G92 G93 G94 G95 G96 G97 G98 G99 G100 G101 G102 G103
G104 G105 G106 G107 G108 G109 G110 G111 G112 G113 G114 G115 G116 G117 G118 G119
G120 G121 G122
"group.3"
ENDGROUPS
BOUNDARY
BOX 15.658696 15.658696 15.658696
ENDBOUNDARY
ROTATION
0.224284156 -0.069626965 0.972033283 0.000000000
-0.974516918 -0.012278503 0.223977711 0.000000000
-0.003659775 -0.997497531 -0.070606529 0.000000000
0.000000000 0.000000000 0.000000000 1.000000000
ENDROTATION
ATOMRADII
Zn 0.7400
ENDATOMRADII
ATOMMODELS
5
0
0
0
0
0
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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1
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1
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1
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1
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1
1
1
1
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1
1
1
1
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1
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1
1
1
1
1
1
1
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1
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1
1
1
1
1
1
1
1
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1
1
1
1
1
1
1
1
1
1
1
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1
1
1
1
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1
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1
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1
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1
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1
1
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1
1
1
1
1
1
1
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1
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1
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1
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1
1
1
1
1
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1
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1
1
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1
1
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1
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1
1
1
1
1
1
1
1
1
1
ENDATOMMODELS
PROPREQUESTS
ENDPROPREQUESTS
MODEL
BALLSPOKE
ENDMODEL
SYSPROPS
ENDSYSPROPS