20
 Energy =    -800.7259803711
 S   -2.4220000    0.2300000    0.2130000  0.00    0.0211865   -0.0014357   -0.0110124
 C   -2.1150000   -1.5780000    0.3110000  0.00   -0.0102211   -0.0899737    0.0288787
 C   -1.1420000    0.7640000   -1.0180000  0.00   -0.0083384    0.0168951   -0.0144599
 C    0.0810000    1.4640000   -0.4170000  0.00   -0.0568346    0.1168382   -0.0146980
 C    0.9340000    0.6050000    0.5170000  0.00   -2.2650213   -1.4031876   -1.2909892
 C    1.5650000   -0.5740000   -0.2300000  0.00    0.1193033   -2.2612531    1.8128037
 O    2.0270000   -0.5390000   -1.3560000  0.00    0.1703364    0.5192645   -0.9033679
 O    1.6350000   -1.6960000    0.5560000  0.00   -0.1853528    1.3216187   -0.7621638
 N    1.9170000    1.3570000    1.0780000  0.00   -1.5756554   -0.4246527   -0.1975668
 H   -1.1230000   -1.8100000    0.7190000  0.00   -0.0061733    0.0330059   -0.0279133
 H   -2.2380000   -2.0490000   -0.6730000  0.00    0.0054001    0.0311343    0.0230836
 H   -2.8780000   -1.9790000    0.9900000  0.00    0.0043502    0.0129870   -0.0104931
 H   -0.8590000   -0.1150000   -1.6140000  0.00   -0.0005961    0.0191596    0.0329895
 H   -1.6560000    1.4570000   -1.6980000  0.00    0.0383482   -0.0085515    0.0311681
 H    0.7140000    1.8210000   -1.2470000  0.00   -0.0104049    0.0005302    0.0074918
 H   -0.2360000    2.3450000    0.1600000  0.00   -0.0744422    0.0606049   -0.0554098
 H    0.3030000    0.2180000    1.3300000  0.00    0.0258192   -0.0531395   -0.1022281
 H    2.3900000    0.8470000    1.6420000  0.00    2.3224333   -2.1285426    2.5931728
 H    2.4370000    1.6970000    0.4390000  0.00    2.6787945    1.6632746   -2.9116290
 H    1.5440000    2.0520000    1.5380000  0.00   -1.1972564    2.5780949    1.7713065
20
 Energy =    -800.7808770846
 S   -2.3759590    0.2540042    0.2076230  0.00   -0.0251369    0.0132095   -0.0127424
 C   -2.0820687   -1.5556621    0.3225594  0.00   -0.0004785   -0.0535376    0.0177785
 C   -1.1041271    0.7690744   -1.0395656  0.00   -0.0174341    0.0120837   -0.0012898
 C    0.1237282    1.4585639   -0.4430897  0.00    0.1251247    0.0320289   -0.0109534
 C    0.9424629    0.5531569    0.4893245  0.00   -1.4272799   -0.6804627   -0.6638511
 C    1.5418058   -0.6808886   -0.2195721  0.00    0.1729537   -1.0261668    0.5777237
 O    2.0168076   -0.5411982   -1.3742051  0.00   -0.0388565   -0.0339559    0.0931212
 O    1.5242110   -1.7677778    0.5271324  0.00    0.0521278    0.8648924   -0.7324569
 N    1.9682486    1.2797187    1.1319769  0.00   -0.8386993   -0.0206483   -0.0193724
 H   -1.0846058   -1.7818415    0.7176933  0.00   -0.0077466    0.0084239   -0.0159683
 H   -2.2154691   -2.0298690   -0.6568837  0.00   -0.0013401    0.0099904    0.0077799
 H   -2.8403801   -1.9453953    1.0123200  0.00    0.0038039    0.0096519   -0.0058580
 H   -0.8296641   -0.1170886   -1.6263214  0.00   -0.0001765    0.0084255    0.0126364
 H   -1.6094216    1.4653246   -1.7198415  0.00    0.0033965   -0.0076650    0.0122616
 H    0.7682157    1.7911151   -1.2737863  0.00   -0.0112104    0.0001127    0.0097933
 H   -0.1908224    2.3563832    0.1121757  0.00   -0.0099325   -0.0051990   -0.0052173
 H    0.2692226    0.1686130    1.2646349  0.00    0.0327339    0.0456300    0.0462621
 H    2.4417607    0.7354891    1.7476891  0.00    1.0520827   -1.1616743    1.3362783
 H    2.5905411    1.6302545    0.5144630  0.00    1.4811337    0.8039075   -1.4429544
 H    1.6140300    2.0289328    1.6283639  0.00   -0.5461255    1.1830297    0.7959556
20
 Energy =    -800.8018467998
 S   -2.4132327    0.2596015    0.1975620  0.00   -0.0277856    0.0241663    0.0040823
 C   -2.1470381   -1.5501148    0.3766060  0.00    0.0044302   -0.0127234   -0.0210456
 C   -1.1237127    0.7228961   -1.0519648  0.00    0.0102063   -0.0245372    0.0163257
 C    0.1083515    1.4212477   -0.4725099  0.00    0.0853128    0.0105120    0.0277500
 C    0.9225555    0.5508351    0.4952204  0.00   -0.6131326   -0.3705733   -0.2805172
 C    1.5763270   -0.7104348   -0.1712166  0.00    0.0448912    0.3278268   -0.2715313
 O    2.0314485   -0.5437768   -1.3259743  0.00    0.1538715    0.2273920   -0.4538474
 O    1.6307879   -1.7610469    0.4840636  0.00   -0.1183545   -0.5270245    0.6096134
 N    1.9966652    1.3490826    1.0941835  0.00   -0.1410755    0.1016438    0.1590138
 H   -1.1559163   -1.7749396    0.7836302  0.00    0.0070113   -0.0047219    0.0051248
 H   -2.2798388   -2.0522818   -0.5880912  0.00   -0.0017507   -0.0008408    0.0028720
 H   -2.9159017   -1.9035112    1.0721819  0.00    0.0006437   -0.0000517    0.0085609
 H   -0.8503096   -0.1867507   -1.6002265  0.00    0.0011669   -0.0032045   -0.0056958
 H   -1.6171208    1.3965312   -1.7616571  0.00    0.0009773    0.0026000    0.0046686
 H    0.7555624    1.7239475   -1.3112292  0.00   -0.0009090   -0.0137861    0.0092590
 H   -0.2069681    2.3389285    0.0484689  0.00   -0.0071058   -0.0010716    0.0059290
 H    0.2667121    0.2028846    1.3018855  0.00    0.0607052    0.0632242    0.0771399
 H    2.5225487    0.8174834    1.7620050  0.00    0.2897939   -0.2885737    0.3627518
 H    2.6401126    1.6818571    0.4034119  0.00    0.3805842    0.1823521   -0.4389849
 H    1.6379296    2.1585046    1.5812436  0.00   -0.1317735    0.3075998    0.1786540
20
 Energy =    -800.8056658740
 S   -2.4243122    0.2555358    0.2041784  0.00   -0.0107682   -0.0066308    0.0035603
 C   -2.1516197   -1.5596883    0.3428502  0.00    0.0018317   -0.0015979   -0.0042336
 C   -1.1395901    0.7450846   -1.0404539  0.00   -0.0012491   -0.0178213    0.0051219
 C    0.0956898    1.4335315   -0.4553567  0.00    0.0725654   -0.0183070    0.0521318
 C    0.9103607    0.5433543    0.4886851  0.00   -0.2195289   -0.1691101   -0.1242058
 C    1.5886173   -0.7077602   -0.1903071  0.00   -0.0351692   -0.2500414    0.2135279
 O    2.0669682   -0.5542079   -1.3410527  0.00    0.0313593    0.1238145   -0.1066025
 O    1.6165124   -1.7608512    0.5216072  0.00   -0.0431275    0.1650854   -0.0690116
 N    2.0218413    1.3483443    1.0869906  0.00    0.0614506    0.1192311    0.0117844
 H   -1.1560546   -1.7914994    0.7366844  0.00    0.0011926    0.0048818   -0.0000035
 H   -2.2928248   -2.0426981   -0.6302614  0.00   -0.0023611    0.0029812   -0.0007831
 H   -2.9131388   -1.9291811    1.0388116  0.00    0.0030511    0.0031057    0.0035546
 H   -0.8696687   -0.1520186   -1.6112190  0.00   -0.0016901    0.0004020   -0.0019267
 H   -1.6376927    1.4353363   -1.7304076  0.00    0.0020105    0.0003827   -0.0032654
 H    0.7394120    1.7489267   -1.2897156  0.00    0.0088863    0.0032449   -0.0199344
 H   -0.2171320    2.3406872    0.0853566  0.00   -0.0011788   -0.0010304   -0.0033127
 H    0.2780628    0.1989152    1.3154249  0.00    0.0570045    0.0229945    0.0243835
 H    2.5850763    0.8120574    1.7502549  0.00    0.0153236   -0.0915766    0.0775413
 H    2.6531461    1.6619551    0.3464227  0.00    0.0954169    0.0687438   -0.0783917
 H    1.6865476    2.1828028    1.5791977  0.00   -0.0375551    0.0415901    0.0204693
20
 Energy =    -800.8062426803
 S   -2.4187208    0.2665303    0.2028388  0.00   -0.0026994   -0.0069479   -0.0054489
 C   -2.1468330   -1.5471281    0.3523207  0.00   -0.0052624   -0.0066845    0.0048419
 C   -1.1288594    0.7378546   -1.0436918  0.00   -0.0133465    0.0069845   -0.0036884
 C    0.1084985    1.4261371   -0.4619677  0.00    0.0335094   -0.0164486    0.0503767
 C    0.9088878    0.5358891    0.4896028  0.00   -0.0591601   -0.0179914   -0.0636784
 C    1.5738318   -0.7180139   -0.1880722  0.00   -0.0129328   -0.1096704    0.1439758
 O    2.0546713   -0.5535050   -1.3374448  0.00    0.0448336    0.0806069   -0.1093282
 O    1.5901772   -1.7703203    0.5145840  0.00   -0.0332993    0.0348511   -0.0039958
 N    2.0344644    1.3500282    1.0878579  0.00    0.0555938    0.0402017    0.0132781
 H   -1.1492759   -1.7764185    0.7426214  0.00    0.0003571    0.0042545   -0.0006906
 H   -2.2934545   -2.0364519   -0.6168161  0.00   -0.0020552    0.0024197   -0.0006218
 H   -2.9047254   -1.9111644    1.0549570  0.00    0.0022580   -0.0010109    0.0035890
 H   -0.8621606   -0.1656960   -1.6057619  0.00   -0.0005664    0.0004042    0.0008668
 H   -1.6215617    1.4237034   -1.7419549  0.00    0.0004100    0.0005614   -0.0032558
 H    0.7578775    1.7283607   -1.2983506  0.00   -0.0000045   -0.0068674    0.0018860
 H   -0.1993981    2.3401478    0.0699010  0.00   -0.0066523   -0.0017107   -0.0067512
 H    0.2922389    0.2095326    1.3352651  0.00    0.0201768    0.0164127   -0.0093541
 H    2.5704966    0.8056955    1.7740589  0.00   -0.0047256   -0.0123723    0.0001654
 H    2.6909190    1.6590134    0.3586793  0.00   -0.0064025   -0.0048689   -0.0046391
 H    1.6909031    2.1903036    1.5696656  0.00   -0.0120115   -0.0017178   -0.0075067
20
 Energy =    -800.8064271375
 S   -2.4195366    0.2716333    0.2016321  0.00   -0.0066958   -0.0015496   -0.0028662
 C   -2.1593702   -1.5442532    0.3462052  0.00   -0.0007209   -0.0037822    0.0004224
 C   -1.1256999    0.7428452   -1.0409983  0.00   -0.0113154    0.0030729   -0.0024615
 C    0.1146480    1.4230035   -0.4544494  0.00    0.0044789   -0.0010880    0.0232074
 C    0.9089133    0.5281102    0.4917800  0.00   -0.0070416   -0.0163278    0.0049499
 C    1.5740669   -0.7225074   -0.1882531  0.00   -0.0270469   -0.0390816    0.0909629
 O    2.0632220   -0.5334060   -1.3324268  0.00    0.0545457    0.0133861   -0.0717750
 O    1.5797976   -1.7822150    0.5009512  0.00   -0.0184478    0.0200782   -0.0253692
 N    2.0407422    1.3378064    1.0936477  0.00    0.0314481    0.0262898    0.0005358
 H   -1.1610267   -1.7801539    0.7304730  0.00    0.0002395    0.0029930   -0.0007057
 H   -2.3146684   -2.0301680   -0.6232912  0.00   -0.0009509    0.0003666    0.0000107
 H   -2.9154922   -1.9050100    1.0524864  0.00    0.0020282    0.0011606    0.0029559
 H   -0.8624529   -0.1592869   -1.6069401  0.00    0.0008863   -0.0012177    0.0020489
 H   -1.6138139    1.4335738   -1.7378896  0.00   -0.0000870    0.0006006    0.0005187
 H    0.7656300    1.7239691   -1.2898320  0.00    0.0011316   -0.0041604    0.0017904
 H   -0.1898491    2.3369660    0.0793153  0.00   -0.0076676   -0.0005338   -0.0059007
 H    0.2971998    0.2033326    1.3407031  0.00    0.0005346    0.0111743   -0.0068538
 H    2.5683612    0.7900131    1.7839052  0.00   -0.0061316   -0.0024838   -0.0024529
 H    2.7020140    1.6388778    0.3656624  0.00   -0.0046882   -0.0057103   -0.0054923
 H    1.6990625    2.1820473    1.5697442  0.00   -0.0060752   -0.0032273   -0.0035125
20
 Energy =    -800.8065072882
 S   -2.4236810    0.2736215    0.1991079  0.00   -0.0064863    0.0020887   -0.0003241
 C   -2.1686440   -1.5436574    0.3366542  0.00    0.0017147   -0.0006229   -0.0025794
 C   -1.1268164    0.7481020   -1.0392774  0.00   -0.0047100   -0.0013017   -0.0007850
 C    0.1157025    1.4223373   -0.4481881  0.00   -0.0195157   -0.0041661   -0.0063961
 C    0.9069191    0.5232555    0.4928550  0.00    0.0392470   -0.0141263    0.0457295
 C    1.5786994   -0.7264020   -0.1855701  0.00   -0.0375309    0.0366185    0.0179027
 O    2.0917482   -0.5198188   -1.3192017  0.00    0.0389911   -0.0193185   -0.0126354
 O    1.5643015   -1.7917904    0.4904731  0.00   -0.0094658   -0.0135428   -0.0224715
 N    2.0428156    1.3322021    1.0952340  0.00    0.0026470    0.0122386   -0.0110848
 H   -1.1669451   -1.7826135    0.7100201  0.00    0.0004769    0.0012609   -0.0002086
 H   -2.3355577   -2.0264221   -0.6325280  0.00    0.0000004   -0.0006235    0.0008398
 H   -2.9182931   -1.9036211    1.0501534  0.00    0.0012650    0.0015702    0.0025268
 H   -0.8650473   -0.1522561   -1.6087507  0.00   -0.0001203   -0.0012568    0.0002714
 H   -1.6121856    1.4434997   -1.7335242  0.00    0.0008385   -0.0005733    0.0011527
 H    0.7678475    1.7235247   -1.2822546  0.00    0.0017350    0.0009693   -0.0023956
 H   -0.1889370    2.3354845    0.0867660  0.00   -0.0012228   -0.0009278   -0.0007573
 H    0.2978566    0.2012611    1.3438529  0.00   -0.0096584    0.0001751   -0.0020888
 H    2.5623207    0.7859093    1.7924539  0.00   -0.0021045    0.0020268   -0.0003474
 H    2.7077738    1.6203886    0.3658850  0.00    0.0026123   -0.0007691   -0.0071096
 H    1.7021414    2.1824131    1.5608260  0.00    0.0002044   -0.0002617    0.0006539
20
 Energy =    -800.8067745709
 S   -2.4327854    0.2842106    0.1864188  0.00    0.0031634    0.0044457    0.0004043
 C   -2.1813311   -1.5332245    0.3307191  0.00   -0.0011891    0.0034977    0.0003824
 C   -1.1248413    0.7487286   -1.0443109  0.00    0.0165965   -0.0080542    0.0077300
 C    0.1210488    1.4174136   -0.4482189  0.00   -0.0472796   -0.0161674   -0.0393240
 C    0.9046352    0.5184084    0.4988186  0.00    0.0871171   -0.0071552    0.0375202
 C    1.5826025   -0.7356800   -0.1742880  0.00    0.0116168    0.1296902   -0.0989793
 O    2.1821906   -0.5070068   -1.2675288  0.00   -0.0373917   -0.0216913    0.1164710
 O    1.4920939   -1.8180300    0.4600073  0.00   -0.0215022   -0.0735451    0.0019078
 N    2.0471067    1.3294369    1.0971485  0.00   -0.0635471   -0.0204080   -0.0470466
 H   -1.1696491   -1.7697181    0.6775880  0.00    0.0015396   -0.0023583   -0.0003760
 H   -2.3770133   -2.0230329   -0.6296064  0.00    0.0013964   -0.0010159    0.0021618
 H   -2.9108017   -1.8841640    1.0690443  0.00   -0.0013445   -0.0014215    0.0012001
 H   -0.8650221   -0.1557374   -1.6084300  0.00   -0.0050688    0.0012858   -0.0050859
 H   -1.6015267    1.4459202   -1.7424481  0.00    0.0034524   -0.0010180   -0.0032208
 H    0.7788221    1.7102562   -1.2807839  0.00   -0.0000515    0.0083286   -0.0049432
 H   -0.1868080    2.3346347    0.0775412  0.00    0.0155943   -0.0010176    0.0108967
 H    0.2889214    0.2074096    1.3479497  0.00   -0.0018027   -0.0164004    0.0121677
 H    2.5469503    0.7964364    1.8171566  0.00    0.0098922    0.0003688    0.0088920
 H    2.7211016    1.5770437    0.3618668  0.00    0.0200030    0.0114873   -0.0073521
 H    1.7111893    2.1984373    1.5290114  0.00    0.0082705    0.0093363    0.0052736
20
 Energy =    -800.8074126964
 S   -2.4430369    0.3025028    0.1694627  0.00    0.0173432    0.0029685   -0.0015864
 C   -2.1959017   -1.5144350    0.3332403  0.00   -0.0069178    0.0074564    0.0088088
 C   -1.1209768    0.7453380   -1.0544048  0.00    0.0384445   -0.0081957    0.0129478
 C    0.1297590    1.4087123   -0.4558078  0.00   -0.0823545   -0.0538651   -0.0661986
 C    0.9028860    0.5123170    0.5050784  0.00    0.1389247    0.0228002    0.0176209
 C    1.5845731   -0.7488066   -0.1545717  0.00    0.1054188    0.1807633   -0.2083906
 O    2.3145917   -0.5015246   -1.1698972  0.00   -0.1407549   -0.0047406    0.2299778
 O    1.3758493   -1.8533020    0.4017740  0.00   -0.0561922   -0.1087410    0.0257697
 N    2.0534216    1.3300292    1.0870291  0.00   -0.1267234   -0.0425169   -0.0611144
 H   -1.1723708   -1.7462361    0.6469731  0.00    0.0025171   -0.0056682   -0.0015717
 H   -2.4271743   -2.0188597   -0.6115651  0.00    0.0010709   -0.0000069    0.0025023
 H   -2.8985809   -1.8496370    1.1041118  0.00   -0.0045549   -0.0043146   -0.0014491
 H   -0.8662768   -0.1670898   -1.6083572  0.00   -0.0092253    0.0054529   -0.0078359
 H   -1.5851324    1.4423228   -1.7607307  0.00    0.0033852   -0.0013105   -0.0087170
 H    0.7949217    1.6878662   -1.2872882  0.00   -0.0019481    0.0143210   -0.0055363
 H   -0.1795613    2.3330678    0.0560663  0.00    0.0329045   -0.0017920    0.0226512
 H    0.2793080    0.2209096    1.3544597  0.00    0.0095820   -0.0319956    0.0246126
 H    2.5417978    0.8155633    1.8264097  0.00    0.0248042   -0.0033153    0.0194870
 H    2.7279847    1.5347302    0.3391951  0.00    0.0375582    0.0135443   -0.0092382
 H    1.7242966    2.2167803    1.4853831  0.00    0.0164344    0.0194621    0.0055276
20
 Energy =    -800.8079602033
 S   -2.4478813    0.3247853    0.1571018  0.00    0.0255021   -0.0090298   -0.0064051
 C   -2.2087514   -1.4918008    0.3496221  0.00   -0.0092316    0.0100815    0.0214604
 C   -1.1149391    0.7379530   -1.0653197  0.00    0.0426908    0.0112296    0.0079877
 C    0.1404058    1.3957201   -0.4682318  0.00   -0.1125923   -0.1229108   -0.0376467
 C    0.9064206    0.5016802    0.5113896  0.00    0.1112130    0.1001038   -0.0055467
 C    1.5822265   -0.7583351   -0.1297551  0.00    0.1260919   -0.0157719   -0.2240636
 O    2.4310328   -0.5046877   -1.0449699  0.00   -0.1116850    0.0503413    0.1618460
 O    1.2567709   -1.8872653    0.3178250  0.00   -0.0872528    0.0030097    0.0449955
 N    2.0605124    1.3333516    1.0549908  0.00   -0.0968080   -0.0078699   -0.0035770
 H   -1.1775486   -1.7209208    0.6405497  0.00    0.0004764   -0.0053299   -0.0044044
 H   -2.4644007   -2.0136266   -0.5792331  0.00   -0.0036620    0.0030423   -0.0006789
 H   -2.8930089   -1.8088747    1.1448278  0.00   -0.0049850   -0.0012426   -0.0069764
 H   -0.8716496   -0.1824453   -1.6111834  0.00   -0.0034942    0.0057154   -0.0017753
 H   -1.5651085    1.4350438   -1.7804525  0.00   -0.0058648   -0.0021528   -0.0102722
 H    0.8114993    1.6664824   -1.2983122  0.00   -0.0019569    0.0033912    0.0021558
 H   -0.1635694    2.3251091    0.0373803  0.00    0.0327568   -0.0032797    0.0211300
 H    0.2814335    0.2310998    1.3675969  0.00    0.0227480   -0.0214778    0.0163572
 H    2.5914167    0.8203005    1.7658910  0.00    0.0304787    0.0017574    0.0105919
 H    2.6955865    1.5576971    0.2754327  0.00    0.0277562   -0.0209138    0.0212186
 H    1.7321413    2.2072698    1.4821038  0.00    0.0165398    0.0184643   -0.0080744
20
 Energy =    -800.8085307858
 S   -2.4510060    0.3491550    0.1481238  0.00    0.0401536   -0.0030715   -0.0075963
 C   -2.2200073   -1.4634469    0.3834399  0.00   -0.0211732    0.0123505    0.0224293
 C   -1.1078903    0.7190490   -1.0769376  0.00    0.0563933    0.0004076    0.0050187
 C    0.1553631    1.3747883   -0.4915696  0.00   -0.1211991   -0.1230352   -0.0478604
 C    0.9221925    0.5030076    0.5106787  0.00    0.0777661    0.1269217   -0.0154718
 C    1.5730889   -0.7789202   -0.1125905  0.00    0.1727784    0.0445968   -0.1526217
 O    2.5042403   -0.5418119   -0.9476682  0.00   -0.0976942    0.0392334    0.1062615
 O    1.1508416   -1.8998049    0.2647834  0.00   -0.0958214   -0.0016987    0.0446824
 N    2.0830682    1.3545989    1.0187449  0.00   -0.1512716   -0.0706382   -0.0070832
 H   -1.1735742   -1.6895032    0.6166427  0.00   -0.0008208   -0.0100995   -0.0000020
 H   -2.5352419   -2.0107182   -0.5120150  0.00   -0.0035134    0.0028576    0.0009623
 H   -2.8566797   -1.7475854    1.2287311  0.00   -0.0080515   -0.0079796   -0.0059016
 H   -0.8764267   -0.2167095   -1.6020599  0.00   -0.0031242    0.0111977    0.0011480
 H   -1.5444424    1.4069684   -1.8091717  0.00   -0.0074586   -0.0010954   -0.0093269
 H    0.8300578    1.6198716   -1.3270164  0.00   -0.0096693    0.0121069   -0.0018910
 H   -0.1439625    2.3179069   -0.0100782  0.00    0.0416977    0.0041180    0.0257526
 H    0.2966433    0.2694662    1.3769157  0.00    0.0292896   -0.0383969    0.0273006
 H    2.6166442    0.8654586    1.7440241  0.00    0.0409286   -0.0012677    0.0021207
 H    2.7093897    1.5463710    0.2232602  0.00    0.0378245   -0.0243434    0.0299396
 H    1.7525819    2.2397519    1.4195921  0.00    0.0231012    0.0263645   -0.0187578
20
 Energy =    -800.8091933078
 S   -2.4565985    0.3633489    0.1429573  0.00    0.0371012    0.0103849    0.0027749
 C   -2.2493277   -1.4493361    0.3996503  0.00   -0.0212699    0.0110220    0.0057194
 C   -1.1050894    0.7101323   -1.0794775  0.00    0.0605403   -0.0320533    0.0156747
 C    0.1623129    1.3579847   -0.4967127  0.00   -0.0764912   -0.0724959   -0.0490605
 C    0.9388855    0.5013012    0.5127472  0.00    0.0489855    0.1064701   -0.0359801
 C    1.5800924   -0.7865008   -0.1094610  0.00    0.0324610    0.0799775   -0.0246224
 O    2.5271220   -0.5569687   -0.9196469  0.00    0.0137046    0.0194988    0.0140459
 O    1.1159381   -1.8971876    0.2488702  0.00   -0.0643227   -0.0412744    0.0159277
 N    2.1048441    1.3551194    1.0053262  0.00   -0.1775684   -0.0786430    0.0115124
 H   -1.1955553   -1.6887212    0.5803203  0.00    0.0003766   -0.0102457    0.0087552
 H   -2.6216063   -2.0051349   -0.4683137  0.00    0.0003771    0.0012886    0.0029425
 H   -2.8455096   -1.7065851    1.2822026  0.00   -0.0057213   -0.0087887   -0.0048542
 H   -0.8822457   -0.2323365   -1.5961798  0.00   -0.0019559    0.0108873   -0.0006430
 H   -1.5307338    1.3969652   -1.8193121  0.00   -0.0079607   -0.0018409   -0.0055729
 H    0.8355290    1.5940893   -1.3365582  0.00   -0.0128081    0.0177658    0.0002433
 H   -0.1313414    2.3067223   -0.0235420  0.00    0.0393339    0.0124633    0.0248581
 H    0.3170050    0.2787597    1.3847686  0.00    0.0383732   -0.0435304    0.0262827
 H    2.6232897    0.8800028    1.7512225  0.00    0.0285504    0.0062649    0.0024814
 H    2.7459041    1.5119090    0.2146768  0.00    0.0310116   -0.0169507    0.0054106
 H    1.7772011    2.2549064    1.3746086  0.00    0.0382190    0.0278907   -0.0161148
20
 Energy =    -800.8099841580
 S   -2.4654616    0.3797718    0.1312604  0.00    0.0246052    0.0070666    0.0144467
 C   -2.2848161   -1.4274679    0.4540923  0.00   -0.0111815    0.0150911    0.0070888
 C   -1.1048603    0.6824069   -1.0926179  0.00    0.0440643   -0.0423486    0.0186606
 C    0.1616512    1.3352360   -0.5196434  0.00   -0.0366862   -0.0794223   -0.0140211
 C    0.9449998    0.5005906    0.5110497  0.00    0.0607594    0.0889519   -0.1029911
 C    1.5984935   -0.7833082   -0.0923935  0.00   -0.1766205   -0.1193594   -0.0029022
 O    2.6351519   -0.5792900   -0.7835464  0.00    0.1265713    0.0680309   -0.0466742
 O    1.0310523   -1.8826995    0.1449561  0.00   -0.0223319    0.0181838    0.0164669
 N    2.1121781    1.3532195    0.9676911  0.00   -0.1333138    0.0451332    0.0989880
 H   -1.2264927   -1.6797690    0.5868945  0.00   -0.0009457   -0.0062778    0.0015530
 H   -2.7151228   -2.0114152   -0.3669696  0.00    0.0023734    0.0038225   -0.0029294
 H   -2.8353587   -1.6363225    1.3785120  0.00   -0.0062486    0.0013974   -0.0081181
 H   -0.8901460   -0.2733239   -1.5872949  0.00    0.0070865    0.0104035    0.0050302
 H   -1.5183308    1.3576020   -1.8497623  0.00   -0.0205161   -0.0038263   -0.0060771
 H    0.8317031    1.5623177   -1.3657060  0.00   -0.0067655    0.0088472    0.0168660
 H   -0.1253806    2.2916569   -0.0579812  0.00    0.0227428    0.0137113    0.0149161
 H    0.3270500    0.2875058    1.3894930  0.00    0.0416386   -0.0347683    0.0019955
 H    2.6116110    0.9134723    1.7472804  0.00    0.0127829    0.0118640    0.0202854
 H    2.7737271    1.4328402    0.1819662  0.00    0.0321779   -0.0294070   -0.0317912
 H    1.8072515    2.2856266    1.2695685  0.00    0.0416733    0.0211535   -0.0014474
20
 Energy =    -800.8106254098
 S   -2.4615682    0.3880818    0.1191164  0.00    0.0113685    0.0148220    0.0198425
 C   -2.2953508   -1.4074206    0.5090267  0.00   -0.0044795    0.0136622    0.0084770
 C   -1.0959982    0.6489818   -1.1087092  0.00    0.0245146   -0.0432038    0.0156194
 C    0.1650785    1.3185899   -0.5489277  0.00   -0.0157374   -0.0581956   -0.0071956
 C    0.9477065    0.5095487    0.5022518  0.00    0.0250885    0.0291054   -0.0989875
 C    1.6019965   -0.7855346   -0.0838605  0.00   -0.1980650   -0.1419151    0.0021554
 O    2.6812254   -0.6085806   -0.7138389  0.00    0.1418151    0.0977407   -0.0296398
 O    0.9842770   -1.8699934    0.0962670  0.00   -0.0066816    0.0593457    0.0244076
 N    2.0998540    1.3733059    0.9590323  0.00   -0.0628984    0.0318326    0.0894655
 H   -1.2359908   -1.6662942    0.6204783  0.00   -0.0034159   -0.0066901   -0.0033115
 H   -2.7567568   -2.0181450   -0.2745393  0.00    0.0037293    0.0025747   -0.0061681
 H   -2.8200335   -1.5726695    1.4570600  0.00   -0.0073592    0.0046656   -0.0085713
 H   -0.8785410   -0.3219330   -1.5706730  0.00    0.0080953    0.0084490    0.0039958
 H   -1.5059596    1.3003865   -1.8884991  0.00   -0.0218550   -0.0067332   -0.0043388
 H    0.8348662    1.5317968   -1.3988248  0.00   -0.0011637    0.0053574    0.0195679
 H   -0.1217753    2.2845001   -0.1066309  0.00    0.0104464    0.0096553    0.0077906
 H    0.3236699    0.3000562    1.3774145  0.00    0.0292414   -0.0275050   -0.0070051
 H    2.5518580    0.9836986    1.7920466  0.00    0.0021106    0.0103785    0.0326420
 H    2.8045748    1.3724775    0.2066806  0.00    0.0400275   -0.0195974   -0.0572684
 H    1.8082388    2.3336486    1.1737453  0.00    0.0274696    0.0128940   -0.0006722
20
 Energy =    -800.8115034401
 S   -2.4625802    0.3917743    0.1060358  0.00   -0.0050535    0.0350763    0.0207592
 C   -2.3142279   -1.3816894    0.5860924  0.00    0.0093284    0.0079772   -0.0007755
 C   -1.0945703    0.5920183   -1.1305666  0.00    0.0023766   -0.0417678    0.0100873
 C    0.1587709    1.2900278   -0.5935286  0.00   -0.0187527   -0.0057381   -0.0073013
 C    0.9375500    0.5158420    0.4801334  0.00    0.0351902   -0.0286023   -0.0356278
 C    1.6144040   -0.7815058   -0.0810841  0.00   -0.0247847   -0.0496616   -0.0222171
 O    2.7540179   -0.6079462   -0.6095036  0.00    0.0295658    0.0644322    0.0153834
 O    0.9681440   -1.8557431    0.0197786  0.00   -0.0330829    0.0366520    0.0171523
 N    2.0688066    1.3963367    0.9567308  0.00   -0.0131130    0.0263073    0.0499753
 H   -1.2557441   -1.6484044    0.6852549  0.00   -0.0058012   -0.0132566   -0.0034497
 H   -2.8014176   -2.0254214   -0.1541276  0.00    0.0058905   -0.0016964   -0.0046724
 H   -2.8185311   -1.4886325    1.5529791  0.00   -0.0068925    0.0014008   -0.0052613
 H   -0.8677606   -0.4000645   -1.5383226  0.00    0.0013319    0.0033098   -0.0012660
 H   -1.5071264    1.2003739   -1.9435336  0.00   -0.0097436   -0.0074561    0.0006480
 H    0.8287129    1.4848569   -1.4465567  0.00    0.0068080    0.0049249    0.0065215
 H   -0.1325647    2.2679653   -0.1798131  0.00    0.0014158   -0.0015667    0.0009256
 H    0.3054052    0.2959346    1.3458939  0.00   -0.0032292   -0.0106344   -0.0061017
 H    2.4402684    1.0813023    1.8586054  0.00   -0.0083759   -0.0000754    0.0184432
 H    2.8303742    1.2924223    0.2639692  0.00    0.0364787   -0.0253575   -0.0455790
 H    1.8030752    2.3829541    1.0540613  0.00   -0.0007509    0.0019979   -0.0072770
20
 Energy =    -800.8120883182
 S   -2.4648379    0.3943139    0.1015560  0.00   -0.0032181    0.0203160    0.0197876
 C   -2.3238987   -1.3614774    0.6452692  0.00    0.0083917    0.0036697   -0.0082054
 C   -1.0993900    0.5402858   -1.1455343  0.00   -0.0114967   -0.0296957   -0.0000226
 C    0.1492319    1.2627098   -0.6326004  0.00   -0.0175478    0.0259131   -0.0086330
 C    0.9266632    0.5161467    0.4583538  0.00    0.0509421   -0.0187921    0.0156667
 C    1.6284502   -0.7729800   -0.0794592  0.00    0.0416011    0.0020801   -0.0299662
 O    2.8101622   -0.5948566   -0.5159636  0.00   -0.0263707   -0.0007386    0.0155347
 O    0.9636141   -1.8373358   -0.0497865  0.00   -0.0129924   -0.0040638   -0.0052269
 N    2.0445694    1.4073837    0.9489514  0.00   -0.0054150    0.0463933    0.0425209
 H   -1.2669754   -1.6338833    0.7423046  0.00   -0.0043431   -0.0076628    0.0002892
 H   -2.8202448   -2.0289582   -0.0673655  0.00    0.0016504   -0.0007616   -0.0032795
 H   -2.8202380   -1.4300070    1.6193621  0.00   -0.0062886   -0.0018685   -0.0016566
 H   -0.8667673   -0.4675476   -1.5076788  0.00   -0.0032428   -0.0001417    0.0010163
 H   -1.5171570    1.1094074   -1.9835929  0.00    0.0013369    0.0003902   -0.0010777
 H    0.8193560    1.4442307   -1.4882653  0.00    0.0028364   -0.0004556   -0.0011163
 H   -0.1480267    2.2487136   -0.2418681  0.00    0.0003058   -0.0084485   -0.0006659
 H    0.2855693    0.2849446    1.3140891  0.00   -0.0137574    0.0069542   -0.0019363
 H    2.3465447    1.1531697    1.8956713  0.00   -0.0122956    0.0010248   -0.0036035
 H    2.8433700    1.2186314    0.3097632  0.00    0.0150785   -0.0241222   -0.0186189
 H    1.8072979    2.4062490    0.9549946  0.00   -0.0057448   -0.0103463   -0.0130241
20
 Energy =    -800.8123556837
 S   -2.4698248    0.3974507    0.1000700  0.00    0.0077808   -0.0054105    0.0236662
 C   -2.3379704   -1.3471811    0.6846222  0.00   -0.0007896   -0.0002315   -0.0136250
 C   -1.1063848    0.4972053   -1.1540024  0.00   -0.0102118   -0.0146709   -0.0031814
 C    0.1416195    1.2370746   -0.6640126  0.00   -0.0018299    0.0211005   -0.0056493
 C    0.9255772    0.5183446    0.4442032  0.00    0.0071928   -0.0063975    0.0050705
 C    1.6460717   -0.7669816   -0.0720962  0.00   -0.0008991   -0.0145340   -0.0342887
 O    2.8500155   -0.5929962   -0.4457556  0.00   -0.0139421   -0.0100183    0.0154284
 O    0.9671179   -1.8230348   -0.0947038  0.00    0.0177504    0.0020063   -0.0053163
 N    2.0280270    1.4277016    0.9317467  0.00    0.0067423    0.0248462    0.0382452
 H   -1.2840242   -1.6251648    0.7934027  0.00    0.0009439    0.0036447    0.0041217
 H   -2.8301452   -2.0290292   -0.0174980  0.00   -0.0033808    0.0027919   -0.0013971
 H   -2.8421826   -1.3940906    1.6560754  0.00   -0.0033668   -0.0007626   -0.0037446
 H   -0.8738398   -0.5225533   -1.4802117  0.00   -0.0011227   -0.0016281    0.0056651
 H   -1.5256377    1.0360074   -2.0108376  0.00    0.0053793    0.0069221   -0.0038407
 H    0.8095516    1.4053229   -1.5248084  0.00   -0.0049363   -0.0070002    0.0020065
 H   -0.1591283    2.2297852   -0.2938416  0.00   -0.0005920   -0.0073531    0.0005604
 H    0.2759022    0.2857773    1.2935373  0.00   -0.0034336    0.0130604   -0.0003498
 H    2.2766397    1.2341453    1.9078951  0.00   -0.0093230    0.0109091   -0.0084475
 H    2.8509721    1.1692992    0.3416440  0.00    0.0055898   -0.0054214   -0.0058161
 H    1.8096292    2.4276050    0.8541377  0.00    0.0035092   -0.0110541   -0.0102691
20
 Energy =    -800.8125746442
 S   -2.4746032    0.3991057    0.1029142  0.00    0.0169467   -0.0146700    0.0233281
 C   -2.3498395   -1.3400249    0.7044118  0.00   -0.0060307   -0.0043802   -0.0154573
 C   -1.1148612    0.4674532   -1.1576297  0.00   -0.0059879    0.0009797   -0.0030880
 C    0.1343996    1.2191808   -0.6873069  0.00    0.0070728    0.0016692   -0.0030418
 C    0.9254067    0.5220309    0.4326058  0.00   -0.0233890    0.0037501   -0.0094359
 C    1.6595715   -0.7639069   -0.0661653  0.00   -0.0207455   -0.0155015   -0.0222682
 O    2.8771159   -0.5927669   -0.3940000  0.00    0.0017774   -0.0031893    0.0120241
 O    0.9782173   -1.8170601   -0.1221233  0.00    0.0175362    0.0119345   -0.0000478
 N    2.0169184    1.4485563    0.9135599  0.00    0.0126257   -0.0113658    0.0121823
 H   -1.2984499   -1.6173863    0.8355074  0.00    0.0006750    0.0074182    0.0048155
 H   -2.8270411   -2.0281768   -0.0021088  0.00   -0.0036771    0.0030214    0.0008235
 H   -2.8732823   -1.3808940    1.6657899  0.00   -0.0028497   -0.0004675   -0.0019270
 H   -0.8833474   -0.5606714   -1.4567278  0.00    0.0010612   -0.0000696    0.0037961
 H   -1.5348526    0.9858278   -2.0267634  0.00    0.0063006    0.0043855   -0.0034937
 H    0.7981319    1.3737653   -1.5539843  0.00   -0.0064892   -0.0066243    0.0026825
 H   -0.1675996    2.2170078   -0.3332850  0.00    0.0002616   -0.0031112    0.0010309
 H    0.2705960    0.2953674    1.2799971  0.00    0.0061829    0.0058915    0.0000964
 H    2.2245299    1.3090700    1.9077266  0.00   -0.0043957    0.0142617   -0.0032274
 H    2.8561399    1.1411966    0.3649067  0.00   -0.0027101    0.0076145    0.0046795
 H    1.8125806    2.4429976    0.7669069  0.00    0.0073812   -0.0009658   -0.0038280
20
 Energy =    -800.8127410914
 S   -2.4757135    0.4002867    0.1107626  0.00    0.0184569   -0.0068294    0.0164238
 C   -2.3626422   -1.3410555    0.7035107  0.00   -0.0097803   -0.0052062   -0.0088231
 C   -1.1224159    0.4549168   -1.1579066  0.00   -0.0026811    0.0092673   -0.0025368
 C    0.1292592    1.2120396   -0.7018052  0.00    0.0029171   -0.0204474   -0.0087989
 C    0.9239084    0.5252283    0.4214558  0.00   -0.0082770    0.0168749    0.0006014
 C    1.6669497   -0.7629449   -0.0639806  0.00    0.0056612    0.0018335    0.0000152
 O    2.8938787   -0.5941281   -0.3592975  0.00   -0.0010643    0.0071359    0.0052306
 O    0.9900382   -1.8163961   -0.1357079  0.00   -0.0128834    0.0026859   -0.0033495
 N    2.0113457    1.4615082    0.8997801  0.00    0.0003474   -0.0161088   -0.0173775
 H   -1.3153408   -1.6156835    0.8666412  0.00    0.0006682    0.0016618    0.0022212
 H   -2.8169642   -2.0253831   -0.0214878  0.00   -0.0003009    0.0000131    0.0014097
 H   -2.9157615   -1.3896533    1.6478438  0.00   -0.0019800    0.0003288   -0.0017314
 H   -0.8914913   -0.5774230   -1.4422228  0.00    0.0016021    0.0004565   -0.0004066
 H   -1.5430293    0.9631925   -2.0328774  0.00    0.0014116   -0.0012365   -0.0005922
 H    0.7875079    1.3543788   -1.5740514  0.00   -0.0009567    0.0010835   -0.0016423
 H   -0.1708648    2.2133207   -0.3572010  0.00    0.0015150    0.0013777    0.0011700
 H    0.2676548    0.3058538    1.2696411  0.00    0.0074261   -0.0073132    0.0007342
 H    2.1869517    1.3651601    1.9042686  0.00    0.0036883    0.0028664    0.0067954
 H    2.8621370    1.1254886    0.3830375  0.00   -0.0114265    0.0040259    0.0136620
 H    1.8194277    2.4495654    0.7046249  0.00    0.0071334    0.0080255   -0.0035646
20
 Energy =    -800.8127905975
 S   -2.4747736    0.4030566    0.1143726  0.00    0.0163617   -0.0015397    0.0137866
 C   -2.3751297   -1.3355843    0.7154791  0.00   -0.0070388   -0.0046840   -0.0088671
 C   -1.1254623    0.4387696   -1.1595081  0.00   -0.0039481    0.0097343   -0.0030040
 C    0.1271871    1.2017675   -0.7167086  0.00   -0.0000680   -0.0207398   -0.0099719
 C    0.9241280    0.5283382    0.4125572  0.00   -0.0045121    0.0191650    0.0017911
 C    1.6715442   -0.7621474   -0.0605614  0.00    0.0107294    0.0056384    0.0030779
 O    2.9080089   -0.6005699   -0.3199616  0.00   -0.0002539    0.0075135    0.0017529
 O    0.9902221   -1.8099677   -0.1587755  0.00   -0.0177203   -0.0029695   -0.0002110
 N    2.0087414    1.4712765    0.8853498  0.00   -0.0031672   -0.0143487   -0.0174400
 H   -1.3307152   -1.6136006    0.8904572  0.00   -0.0013550   -0.0011501    0.0017664
 H   -2.8263648   -2.0211498   -0.0101911  0.00    0.0018668   -0.0012178    0.0008832
 H   -2.9375681   -1.3767795    1.6545358  0.00   -0.0019743   -0.0002878    0.0001098
 H   -0.8946345   -0.5980148   -1.4269669  0.00    0.0020920    0.0009778   -0.0016642
 H   -1.5466517    0.9340602   -2.0416567  0.00   -0.0008328   -0.0024198    0.0007788
 H    0.7820595    1.3332791   -1.5930297  0.00    0.0014108    0.0025771   -0.0020409
 H   -0.1721183    2.2069379   -0.3832463  0.00    0.0018680    0.0034217    0.0006668
 H    0.2671901    0.3137088    1.2613588  0.00    0.0052512   -0.0100037    0.0024271
 H    2.1626259    1.4082583    1.8958058  0.00    0.0008783    0.0010851    0.0082634
 H    2.8655042    1.1075956    0.3957470  0.00   -0.0019126    0.0022001    0.0114730
 H    1.8324163    2.4539441    0.6522181  0.00    0.0038778    0.0069681   -0.0046349
20
 Energy =    -800.8129287853
 S   -2.4653228    0.4098796    0.1245303  0.00    0.0070313    0.0073232    0.0087065
 C   -2.3971317   -1.3355034    0.7078982  0.00   -0.0004092    0.0013011   -0.0029983
 C   -1.1250502    0.4358570   -1.1595449  0.00   -0.0074298   -0.0027817   -0.0037520
 C    0.1301936    1.1994044   -0.7282890  0.00   -0.0077032   -0.0101964   -0.0194575
 C    0.9256978    0.5319153    0.4024820  0.00    0.0287428    0.0165004    0.0282308
 C    1.6695777   -0.7643504   -0.0580050  0.00    0.0178592    0.0050745   -0.0056572
 O    2.9136964   -0.6169862   -0.2911232  0.00   -0.0091372    0.0016520    0.0045936
 O    0.9781837   -1.8035975   -0.1717565  0.00   -0.0147263   -0.0135854   -0.0034674
 N    2.0145896    1.4717927    0.8739761  0.00   -0.0080954    0.0190328   -0.0032488
 H   -1.3596524   -1.6259916    0.9021620  0.00   -0.0028644   -0.0065269   -0.0031862
 H   -2.8445652   -2.0089722   -0.0309671  0.00    0.0052858   -0.0032025   -0.0032563
 H   -2.9777726   -1.3771453    1.6356773  0.00   -0.0032689   -0.0000891    0.0029838
 H   -0.8941450   -0.6032588   -1.4178189  0.00   -0.0019672    0.0012195   -0.0022885
 H   -1.5489048    0.9239597   -2.0442546  0.00   -0.0048455   -0.0024283    0.0011518
 H    0.7809667    1.3204979   -1.6090824  0.00    0.0048932    0.0051567   -0.0001684
 H   -0.1648752    2.2084715   -0.4027388  0.00    0.0042971    0.0034560    0.0013207
 H    0.2702191    0.3203882    1.2529169  0.00   -0.0049362   -0.0046154    0.0028331
 H    2.1429782    1.4425836    1.8897434  0.00   -0.0064890   -0.0031712    0.0026964
 H    2.8764170    1.0784773    0.4176776  0.00    0.0090605   -0.0093554   -0.0022899
 H    1.8661526    2.4500014    0.6033033  0.00   -0.0039834   -0.0052542   -0.0042139
20
 Energy =    -800.8130372185
 S   -2.4566226    0.4172600    0.1371402  0.00    0.0040467    0.0037667    0.0065491
 C   -2.4181298   -1.3373687    0.6947494  0.00   -0.0032498    0.0045697    0.0038745
 C   -1.1270281    0.4350922   -1.1584844  0.00   -0.0047879   -0.0047594   -0.0019016
 C    0.1328829    1.1968306   -0.7383717  0.00   -0.0051636   -0.0097486   -0.0219850
 C    0.9309309    0.5356778    0.3944013  0.00    0.0248498    0.0132045    0.0299967
 C    1.6681027   -0.7679575   -0.0541070  0.00    0.0026504   -0.0080588   -0.0099476
 O    2.9179268   -0.6366941   -0.2634517  0.00   -0.0014106    0.0014163    0.0022245
 O    0.9651067   -1.7985329   -0.1820851  0.00   -0.0020762   -0.0015142   -0.0014310
 N    2.0228223    1.4761852    0.8576499  0.00   -0.0066341    0.0253659   -0.0019682
 H   -1.3881203   -1.6429827    0.9038543  0.00   -0.0005390   -0.0058636   -0.0044435
 H   -2.8610099   -1.9952845   -0.0606462  0.00    0.0048700   -0.0014872   -0.0050762
 H   -3.0160392   -1.3846260    1.6116301  0.00   -0.0004931    0.0001265   -0.0004468
 H   -0.8993397   -0.6057293   -1.4125749  0.00   -0.0025974    0.0014408   -0.0003764
 H   -1.5548243    0.9200396   -2.0429226  0.00   -0.0059155   -0.0012169    0.0006026
 H    0.7796807    1.3090143   -1.6234786  0.00    0.0043297    0.0044743    0.0022777
 H   -0.1561812    2.2096543   -0.4191345  0.00    0.0031396    0.0041476    0.0013445
 H    0.2769928    0.3305427    1.2477560  0.00   -0.0077018   -0.0006114    0.0020834
 H    2.1345736    1.4751463    1.8758915  0.00   -0.0053425   -0.0034962   -0.0015380
 H    2.8871971    1.0620969    0.4241598  0.00    0.0078444   -0.0135578    0.0008163
 H    1.8901088    2.4479237    0.5565800  0.00   -0.0047381   -0.0088774   -0.0021120
20
 Energy =    -800.8131221140
 S   -2.4449458    0.4265361    0.1544134  0.00    0.0052044   -0.0073453    0.0053846
 C   -2.4410844   -1.3403888    0.6728531  0.00   -0.0091471    0.0012206    0.0024464
 C   -1.1307684    0.4345889   -1.1572731  0.00    0.0010445    0.0070182    0.0020971
 C    0.1357641    1.1935787   -0.7508140  0.00    0.0061083   -0.0103725   -0.0155616
 C    0.9372582    0.5406602    0.3865184  0.00   -0.0007940   -0.0014893    0.0106742
 C    1.6654674   -0.7727150   -0.0488968  0.00   -0.0185889   -0.0110055   -0.0082979
 O    2.9198812   -0.6584816   -0.2370208  0.00    0.0104567    0.0026694    0.0005904
 O    0.9503243   -1.7942064   -0.1873402  0.00    0.0104885    0.0082527    0.0004358
 N    2.0328209    1.4813225    0.8381970  0.00   -0.0103423    0.0078737    0.0040968
 H   -1.4200155   -1.6683141    0.8911754  0.00    0.0030891    0.0013479   -0.0007526
 H   -2.8801690   -1.9744986   -0.1051240  0.00    0.0000390    0.0021410   -0.0018340
 H   -3.0561115   -1.3988942    1.5779067  0.00    0.0023084   -0.0014127   -0.0022908
 H   -0.9089204   -0.6080581   -1.4082022  0.00   -0.0011370    0.0007819    0.0017984
 H   -1.5661679    0.9174296   -2.0391832  0.00   -0.0004561   -0.0001061   -0.0007940
 H    0.7797095    1.2953143   -1.6395594  0.00   -0.0004315    0.0005020    0.0030490
 H   -0.1451259    2.2113246   -0.4395920  0.00   -0.0005082    0.0029496    0.0010129
 H    0.2827709    0.3445757    1.2421975  0.00   -0.0032139    0.0043353    0.0002331
 H    2.1263620    1.5095439    1.8577078  0.00   -0.0006746    0.0030487   -0.0011317
 H    2.8985774    1.0422406    0.4308109  0.00    0.0047522   -0.0075019   -0.0010650
 H    1.9151364    2.4438763    0.5043022  0.00    0.0027966   -0.0034199   -0.0011907
20
 Energy =    -800.8131855160
 S   -2.4382962    0.4310020    0.1632478  0.00    0.0034286   -0.0050908    0.0042359
 C   -2.4557287   -1.3408592    0.6623512  0.00   -0.0053139   -0.0019383   -0.0028108
 C   -1.1326796    0.4319136   -1.1572854  0.00    0.0005364    0.0102124    0.0035509
 C    0.1367379    1.1903893   -0.7593339  0.00    0.0046396   -0.0078631   -0.0119499
 C    0.9374313    0.5425399    0.3814084  0.00   -0.0002496   -0.0035328    0.0085464
 C    1.6649773   -0.7744721   -0.0463774  0.00   -0.0099803    0.0022193   -0.0020468
 O    2.9221879   -0.6638597   -0.2210315  0.00    0.0064749   -0.0029894    0.0008510
 O    0.9488747   -1.7937684   -0.1908088  0.00    0.0047323    0.0021244   -0.0026401
 N    2.0343684    1.4833602    0.8293393  0.00   -0.0115225    0.0017477    0.0089897
 H   -1.4394665   -1.6816799    0.8839338  0.00    0.0013305    0.0026242    0.0010662
 H   -2.8950713   -1.9613379   -0.1264488  0.00   -0.0014295    0.0014053    0.0000000
 H   -3.0782541   -1.4036259    1.5617399  0.00    0.0016061   -0.0017177    0.0003171
 H   -0.9130955   -0.6122494   -1.4030313  0.00   -0.0005471   -0.0011490    0.0004715
 H   -1.5719730    0.9109025   -2.0393734  0.00    0.0012513   -0.0001667   -0.0009529
 H    0.7795808    1.2847353   -1.6495130  0.00   -0.0009596   -0.0003059    0.0006535
 H   -0.1402134    2.2111937   -0.4541078  0.00   -0.0010577    0.0014041    0.0002615
 H    0.2812604    0.3512886    1.2371361  0.00   -0.0009023    0.0036913   -0.0009841
 H    2.1144256    1.5331752    1.8490363  0.00   -0.0029779    0.0044629   -0.0002545
 H    2.9004476    1.0252337    0.4419307  0.00    0.0087181   -0.0040693   -0.0061724
 H    1.9312210    2.4389704    0.4721415  0.00    0.0031414   -0.0015476   -0.0020115
20
 Energy =    -800.8132289902
 S   -2.4302420    0.4358816    0.1726021  0.00    0.0000550    0.0011910    0.0030266
 C   -2.4719948   -1.3397466    0.6548720  0.00    0.0001429   -0.0028865   -0.0062215
 C   -1.1339062    0.4276305   -1.1574376  0.00   -0.0032031    0.0059591    0.0020338
 C    0.1384667    1.1860052   -0.7706827  0.00    0.0022598   -0.0006212   -0.0059947
 C    0.9378877    0.5453463    0.3746075  0.00    0.0053519   -0.0043805    0.0093998
 C    1.6635443   -0.7762062   -0.0434593  0.00    0.0085804    0.0134420    0.0012716
 O    2.9247683   -0.6732473   -0.1982038  0.00   -0.0031085   -0.0025111    0.0011697
 O    0.9446621   -1.7909596   -0.1996118  0.00   -0.0043281   -0.0083462   -0.0028065
 N    2.0363082    1.4862655    0.8188909  0.00   -0.0046460    0.0011388    0.0034908
 H   -1.4602922   -1.6949289    0.8754700  0.00   -0.0012930    0.0012349    0.0007740
 H   -2.9178250   -1.9463074   -0.1410077  0.00   -0.0006529   -0.0009393    0.0005893
 H   -3.0971699   -1.4037071    1.5520956  0.00    0.0001620   -0.0005838    0.0029827
 H   -0.9163482   -0.6186228   -1.3955610  0.00   -0.0002431   -0.0013184   -0.0007603
 H   -1.5770297    0.9005239   -2.0409015  0.00    0.0009382    0.0001022   -0.0002153
 H    0.7793611    1.2700664   -1.6630088  0.00   -0.0000758   -0.0003970   -0.0014348
 H   -0.1342042    2.2107059   -0.4740408  0.00   -0.0003438   -0.0004917   -0.0005621
 H    0.2799192    0.3607802    1.2305429  0.00   -0.0009377    0.0012917   -0.0018314
 H    2.1016517    1.5613650    1.8380204  0.00   -0.0043401    0.0015117   -0.0007158
 H    2.9031146    1.0092904    0.4530961  0.00    0.0061820   -0.0030051   -0.0024658
 H    1.9499110    2.4335146    0.4361917  0.00    0.0002573   -0.0008535   -0.0026193
20
 Energy =    -800.8132246597
 S   -2.4253028    0.4392264    0.1796064  0.00   -0.0007862    0.0018422    0.0025780
 C   -2.4846090   -1.3394482    0.6487163  0.00   -0.0010133   -0.0018866   -0.0052129
 C   -1.1357574    0.4250426   -1.1572927  0.00   -0.0053893    0.0030854    0.0013480
 C    0.1392777    1.1824311   -0.7785126  0.00    0.0035046    0.0019829   -0.0018715
 C    0.9389725    0.5469163    0.3697702  0.00    0.0021502   -0.0038188    0.0041825
 C    1.6638869   -0.7771580   -0.0412767  0.00    0.0100371    0.0065939    0.0009162
 O    2.9273340   -0.6789081   -0.1817770  0.00   -0.0041320   -0.0026189    0.0009580
 O    0.9433433   -1.7895128   -0.2059494  0.00   -0.0030845   -0.0027936   -0.0016105
 N    2.0375806    1.4886097    0.8109454  0.00    0.0003573    0.0008630    0.0026246
 H   -1.4758451   -1.7062002    0.8637393  0.00   -0.0008090    0.0002472    0.0005068
 H   -2.9396892   -1.9352220   -0.1500751  0.00    0.0005922   -0.0012615    0.0006480
 H   -3.1074063   -1.4040141    1.5476547  0.00    0.0007662    0.0005252    0.0019172
 H   -0.9205158   -0.6225590   -1.3915346  0.00    0.0004485   -0.0006932   -0.0008325
 H   -1.5815877    0.8950145   -2.0409714  0.00    0.0006761   -0.0000374    0.0000658
 H    0.7781497    1.2591124   -1.6728637  0.00    0.0003829   -0.0004856   -0.0014769
 H   -0.1297617    2.2099027   -0.4877921  0.00   -0.0002007   -0.0014117   -0.0008132
 H    0.2797699    0.3667520    1.2257448  0.00   -0.0006612   -0.0004195   -0.0012000
 H    2.0917908    1.5814299    1.8291870  0.00   -0.0036653    0.0013610   -0.0000948
 H    2.9054937    0.9995358    0.4613044  0.00    0.0015962   -0.0012673   -0.0007071
 H    1.9617979    2.4293477    0.4105201  0.00   -0.0000562   -0.0002790   -0.0028999
20
 Energy =    -800.8132800338
 S   -2.4217293    0.4419104    0.1868313  0.00    0.0012958   -0.0028724    0.0015004
 C   -2.4970750   -1.3401945    0.6419229  0.00   -0.0046257    0.0005149    0.0002398
 C   -1.1391579    0.4225926   -1.1570620  0.00   -0.0051018    0.0016990    0.0007449
 C    0.1393018    1.1781683   -0.7862919  0.00    0.0062823   -0.0010491   -0.0007428
 C    0.9404310    0.5476935    0.3646237  0.00   -0.0063103   -0.0013855   -0.0052283
 C    1.6666570   -0.7775976   -0.0390257  0.00   -0.0088939   -0.0004714   -0.0007615
 O    2.9316781   -0.6827074   -0.1653913  0.00    0.0014600   -0.0051950    0.0002786
 O    0.9448492   -1.7882440   -0.2119789  0.00    0.0071795    0.0053742   -0.0003013
 N    2.0370380    1.4921843    0.8030221  0.00    0.0063406   -0.0023028    0.0013493
 H   -1.4903641   -1.7193274    0.8445446  0.00    0.0009587    0.0003123   -0.0003046
 H   -2.9671649   -1.9248940   -0.1563490  0.00    0.0018729    0.0001067   -0.0003358
 H   -3.1111016   -1.4052231    1.5470744  0.00    0.0015013    0.0010775   -0.0006962
 H   -0.9269889   -0.6261246   -1.3893506  0.00    0.0011914    0.0007805    0.0002742
 H   -1.5877699    0.8911176   -2.0401013  0.00    0.0005211   -0.0000569   -0.0001373
 H    0.7755082    1.2472980   -1.6832536  0.00   -0.0000670   -0.0003731    0.0007217
 H   -0.1255399    2.2083482   -0.5012963  0.00   -0.0005350   -0.0014961   -0.0002908
 H    0.2796219    0.3704092    1.2199881  0.00    0.0005950   -0.0014533    0.0009473
 H    2.0791552    1.6020972    1.8200447  0.00   -0.0005640    0.0026795    0.0002822
 H    2.9069938    0.9934146    0.4696354  0.00   -0.0040534    0.0040525    0.0029076
 H    1.9692467    2.4259612    0.3852747  0.00    0.0016731   -0.0004327   -0.0015653
20
 Energy =    -800.8132653475
 S   -2.4180482    0.4436939    0.1917248  0.00    0.0007491   -0.0016821   -0.0005822
 C   -2.5044128   -1.3399679    0.6381595  0.00   -0.0034385    0.0009413    0.0019368
 C   -1.1404860    0.4209607   -1.1570978  0.00   -0.0051295    0.0007808    0.0001709
 C    0.1397628    1.1761437   -0.7919541  0.00    0.0048983   -0.0000694    0.0011784
 C    0.9409044    0.5489101    0.3606053  0.00   -0.0044912   -0.0011105   -0.0045169
 C    1.6665474   -0.7780598   -0.0378420  0.00    0.0038537   -0.0024584   -0.0019437
 O    2.9330528   -0.6873908   -0.1540432  0.00   -0.0036338   -0.0004270    0.0013041
 O    0.9437405   -1.7868043   -0.2165194  0.00    0.0010614    0.0029160   -0.0001427
 N    2.0372990    1.4942954    0.7981324  0.00    0.0071602   -0.0020702   -0.0008152
 H   -1.4996599   -1.7260200    0.8375303  0.00    0.0005617   -0.0002917   -0.0004009
 H   -2.9796401   -1.9179320   -0.1619007  0.00    0.0017957   -0.0001426   -0.0008562
 H   -3.1171432   -1.4053445    1.5441602  0.00    0.0013747    0.0008844   -0.0006952
 H   -0.9292690   -0.6284447   -1.3869586  0.00    0.0010429    0.0004548    0.0002679
 H   -1.5912213    0.8874394   -2.0401188  0.00   -0.0000474    0.0001817   -0.0001148
 H    0.7744460    1.2403565   -1.6902847  0.00    0.0001108   -0.0001300    0.0007094
 H   -0.1229295    2.2079426   -0.5107989  0.00   -0.0002232   -0.0012795   -0.0003526
 H    0.2793123    0.3737118    1.2158431  0.00    0.0003632   -0.0010613    0.0013910
 H    2.0709630    1.6165099    1.8140395  0.00   -0.0001586    0.0015282    0.0003168
 H    2.9083410    0.9889229    0.4768431  0.00   -0.0059986    0.0032699    0.0031739
 H    1.9768885    2.4232318    0.3686062  0.00    0.0008922   -0.0007680   -0.0012809
20
 Energy =    -800.8132786004
 S   -2.4169699    0.4442456    0.1932679  0.00    0.0003224    0.0000589   -0.0010588
 C   -2.5077038   -1.3393907    0.6384169  0.00   -0.0016163    0.0008569    0.0007082
 C   -1.1411882    0.4191304   -1.1572587  0.00   -0.0047550    0.0003026    0.0004131
 C    0.1395892    1.1746242   -0.7945844  0.00    0.0026317    0.0002395    0.0012304
 C    0.9408046    0.5492376    0.3586466  0.00   -0.0011237   -0.0002988   -0.0024238
 C    1.6672355   -0.7780802   -0.0374064  0.00    0.0035359   -0.0006515   -0.0019273
 O    2.9343840   -0.6884220   -0.1474272  0.00   -0.0027282   -0.0017583    0.0017641
 O    0.9444589   -1.7860426   -0.2201114  0.00    0.0006374    0.0019709   -0.0007032
 N    2.0367457    1.4956526    0.7957511  0.00    0.0039136   -0.0004536   -0.0014036
 H   -1.5038384   -1.7276644    0.8380288  0.00    0.0000328   -0.0010114   -0.0001088
 H   -2.9837225   -1.9157756   -0.1622861  0.00    0.0013803   -0.0002174   -0.0008119
 H   -3.1209489   -1.4039277    1.5440525  0.00    0.0009603    0.0005932    0.0000622
 H   -0.9299535   -0.6306978   -1.3850342  0.00    0.0006295    0.0001523   -0.0000882
 H   -1.5926402    0.8839939   -2.0407704  0.00   -0.0003102   -0.0000141    0.0000893
 H    0.7736532    1.2369059   -1.6934231  0.00    0.0003239   -0.0001877    0.0002555
 H   -0.1226202    2.2070006   -0.5151837  0.00   -0.0000372   -0.0007137   -0.0004915
 H    0.2792082    0.3745560    1.2140366  0.00   -0.0000112   -0.0006883    0.0009562
 H    2.0659180    1.6248127    1.8109467  0.00   -0.0001745    0.0003140    0.0009401
 H    2.9081653    0.9866573    0.4813123  0.00   -0.0032380    0.0020035    0.0028607
 H    1.9803638    2.4217587    0.3596261  0.00    0.0004095   -0.0010635   -0.0016078
20
 Energy =    -800.8132875720
 S   -2.4153628    0.4449478    0.1960040  0.00    0.0001746   -0.0000284   -0.0018203
 C   -2.5118562   -1.3390756    0.6383940  0.00   -0.0006982    0.0011128    0.0010817
 C   -1.1426723    0.4168047   -1.1574689  0.00   -0.0039579    0.0004813    0.0006819
 C    0.1391167    1.1725724   -0.7986951  0.00    0.0016455   -0.0000218    0.0016721
 C    0.9409010    0.5499004    0.3555529  0.00   -0.0001072   -0.0001685   -0.0020727
 C    1.6682493   -0.7779345   -0.0368480  0.00    0.0039842   -0.0012554   -0.0020811
 O    2.9363535   -0.6904415   -0.1374338  0.00   -0.0024964   -0.0009295    0.0009793
 O    0.9453161   -1.7846410   -0.2256635  0.00    0.0002478    0.0015181   -0.0002879
 N    2.0358732    1.4978231    0.7921488  0.00    0.0030014   -0.0005224   -0.0008339
 H   -1.5089566   -1.7311578    0.8354983  0.00   -0.0001063   -0.0010157    0.0001982
 H   -2.9914112   -1.9126271   -0.1622047  0.00    0.0010522   -0.0001090   -0.0009672
 H   -3.1233734   -1.4028209    1.5452552  0.00    0.0007511    0.0004025   -0.0002124
 H   -0.9317637   -0.6335439   -1.3830245  0.00    0.0004698   -0.0000448   -0.0001145
 H   -1.5955820    0.8797930   -2.0412097  0.00   -0.0003947    0.0000678    0.0000168
 H    0.7720687    1.2317512   -1.6984933  0.00    0.0002769   -0.0001123    0.0002308
 H   -0.1220555    2.2059222   -0.5220077  0.00    0.0000068   -0.0003455   -0.0003913
 H    0.2790355    0.3759490    1.2109530  0.00   -0.0001250   -0.0003270    0.0008134
 H    2.0590133    1.6352411    1.8064379  0.00   -0.0001875    0.0006666    0.0001767
 H    2.9082607    0.9848652    0.4866912  0.00   -0.0028738    0.0011965    0.0025158
 H    1.9840465    2.4203298    0.3479059  0.00    0.0002063   -0.0011496   -0.0010599
20
 Energy =    -800.8132957529
 S   -2.4163351    0.4441992    0.1957686  0.00   -0.0000790    0.0010920   -0.0015946
 C   -2.5122146   -1.3382902    0.6439762  0.00    0.0027165    0.0002300   -0.0019098
 C   -1.1441931    0.4127177   -1.1580585  0.00   -0.0012451    0.0015865    0.0015871
 C    0.1374878    1.1701940   -0.8014658  0.00   -0.0023555   -0.0015039   -0.0000601
 C    0.9400645    0.5499875    0.3530880  0.00    0.0050936    0.0000693    0.0034724
 C    1.6707885   -0.7769357   -0.0370755  0.00   -0.0010607    0.0012518   -0.0012921
 O    2.9394449   -0.6890808   -0.1281945  0.00    0.0012125   -0.0018838   -0.0016248
 O    0.9492283   -1.7832168   -0.2328412  0.00    0.0003312   -0.0001397    0.0007030
 N    2.0329257    1.5006538    0.7903020  0.00   -0.0037508    0.0009442    0.0022191
 H   -1.5094300   -1.7292664    0.8440372  0.00   -0.0008146   -0.0007876    0.0009525
 H   -2.9894354   -1.9149969   -0.1557587  0.00   -0.0003728    0.0003104   -0.0002843
 H   -3.1251553   -1.3993130    1.5499205  0.00   -0.0002272   -0.0004647    0.0008594
 H   -0.9321577   -0.6380870   -1.3802925  0.00   -0.0004126   -0.0002934   -0.0008305
 H   -1.5975783    0.8729752   -2.0429943  0.00   -0.0002008   -0.0002122    0.0002903
 H    0.7698762    1.2282897   -1.7016515  0.00    0.0003078   -0.0000149   -0.0007125
 H   -0.1244940    2.2036728   -0.5264180  0.00    0.0001628    0.0010381   -0.0001709
 H    0.2786746    0.3748360    1.2087389  0.00   -0.0005528    0.0004755   -0.0007027
 H    2.0507629    1.6447542    1.8038353  0.00   -0.0015813    0.0006134   -0.0012307
 H    2.9064324    0.9857475    0.4929070  0.00    0.0038758   -0.0021538   -0.0005938
 H    1.9840205    2.4201091    0.3395156  0.00   -0.0000250   -0.0007257   -0.0006848
20
 Energy =    -800.8132937754
 S   -2.4156959    0.4446846    0.1969399  0.00    0.0002495    0.0001812   -0.0024141
 C   -2.5141246   -1.3384942    0.6418573  0.00    0.0017217    0.0000611   -0.0003702
 C   -1.1446061    0.4127663   -1.1578786  0.00   -0.0004063    0.0015758    0.0014711
 C    0.1376931    1.1697708   -0.8023412  0.00   -0.0016708   -0.0018890    0.0002662
 C    0.9405327    0.5501844    0.3525541  0.00    0.0025732   -0.0003059    0.0013011
 C    1.6710230   -0.7771481   -0.0367329  0.00   -0.0024948    0.0011088   -0.0001296
 O    2.9397274   -0.6900820   -0.1274363  0.00    0.0019335    0.0001975    0.0014440
 O    0.9490465   -1.7832073   -0.2320053  0.00    0.0001734   -0.0007064   -0.0022751
 N    2.0331470    1.5011857    0.7894077  0.00   -0.0025512   -0.0010887    0.0007265
 H   -1.5120298   -1.7313228    0.8417573  0.00   -0.0004687   -0.0001318    0.0006624
 H   -2.9918831   -1.9130903   -0.1590894  0.00   -0.0001843    0.0000762    0.0000238
 H   -3.1274836   -1.4003566    1.5475070  0.00   -0.0001886   -0.0002249    0.0002850
 H   -0.9331627   -0.6381409   -1.3802409  0.00   -0.0001695   -0.0001242   -0.0002553
 H   -1.5983915    0.8730949   -2.0425604  0.00   -0.0001748   -0.0001061   -0.0000076
 H    0.7697240    1.2266823   -1.7028697  0.00    0.0002072    0.0001458   -0.0005381
 H   -0.1235408    2.2036757   -0.5281554  0.00    0.0000072    0.0008836    0.0000176
 H    0.2788334    0.3756081    1.2081039  0.00    0.0000556   -0.0000513   -0.0003393
 H    2.0485730    1.6485971    1.8024563  0.00   -0.0007740    0.0004901   -0.0002670
 H    2.9069927    0.9848192    0.4951188  0.00    0.0023877   -0.0006774   -0.0003713
 H    1.9857413    2.4191441    0.3354932  0.00    0.0007828   -0.0000304   -0.0008155
20
 Energy =    -800.8133001026
 S   -2.4163879    0.4441328    0.1970338  0.00    0.0010576   -0.0018511   -0.0016683
 C   -2.5141754   -1.3381531    0.6462429  0.00    0.0003948    0.0008738    0.0013390
 C   -1.1460915    0.4092134   -1.1584127  0.00   -0.0001438    0.0024292    0.0015059
 C    0.1362339    1.1674968   -0.8053716  0.00   -0.0005041   -0.0032395   -0.0000126
 C    0.9399515    0.5504207    0.3504325  0.00    0.0013558   -0.0003186   -0.0000293
 C    1.6730626   -0.7760087   -0.0367280  0.00    0.0000922   -0.0005712   -0.0013086
 O    2.9423438   -0.6888347   -0.1196473  0.00    0.0004865    0.0011875   -0.0003362
 O    0.9526223   -1.7820348   -0.2379389  0.00   -0.0009937   -0.0000233    0.0002552
 N    2.0302674    1.5036344    0.7880269  0.00   -0.0017278   -0.0011039    0.0003401
 H   -1.5119268   -1.7307848    0.8456563  0.00    0.0002151   -0.0000895    0.0004837
 H   -2.9933295   -1.9147744   -0.1523943  0.00   -0.0001585    0.0006605   -0.0005070
 H   -3.1258413   -1.3978889    1.5532920  0.00   -0.0000211   -0.0002163   -0.0012127
 H   -0.9343391   -0.6421370   -1.3784062  0.00   -0.0000564    0.0000628   -0.0000109
 H   -1.6004941    0.8672743   -2.0439303  0.00   -0.0002793    0.0003124   -0.0001864
 H    0.7675832    1.2225910   -1.7065210  0.00    0.0000007    0.0002831    0.0000994
 H   -0.1251881    2.2019067   -0.5333272  0.00    0.0001682    0.0008389    0.0002916
 H    0.2777722    0.3751112    1.2054871  0.00    0.0002725    0.0000784    0.0000675
 H    2.0408585    1.6556321    1.8004533  0.00   -0.0002492    0.0010677   -0.0004483
 H    2.9058406    0.9864207    0.4997519  0.00    0.0001327   -0.0008168    0.0003236
 H    1.9844923    2.4194552    0.3296473  0.00    0.0011183   -0.0001372   -0.0006648
