22
   Energy =    -480.1144799      kJ/mol
O   -3.4744722  -0.0666165   1.5094130
H   -2.8396412   0.2635116   0.8739160
H   -3.0757012   0.1112450   2.3609987
O   -4.3372116   0.4577769  -2.5811769
H   -4.5542126   1.1599965  -3.1940794
H   -3.6881640   0.8444863  -1.9937722
O   -1.9153798   0.6771076  -0.7942407
H   -1.1390898   1.2350322  -0.8383451
H   -1.6812920  -0.0997267  -1.3017667
O   -6.1132669  -1.2672304  -1.1112478
H   -5.6859603  -0.6048772  -1.6539710
H   -7.0316437  -0.9993837  -1.0849148
O   -2.9086010  -3.4026479  -0.4459029
H   -2.8653400  -4.3431444  -0.6175013
H   -2.6241561  -2.9964089  -1.2643845
O   -2.2129089  -1.6844707  -2.6492174
H   -1.7754627  -1.9092879  -3.4701615
H   -2.9699945  -1.1634155  -2.9160023
O   -4.6353181  -2.0668958   0.6808090
H   -4.1815255  -1.3136062   1.1036714
H   -5.3002039  -1.7628178   0.0345512
H   -3.9969547  -2.6804499   0.2706515
22
   Energy =    -479.2868820      kJ/mol
O   -1.0649213  -0.8086124  -4.8537864
H   -0.2410831  -0.3606038  -4.6629196
H   -1.1343216  -0.7863073  -5.8080072
O    2.4908174  -2.2615174  -2.6277429
H    2.3564216  -1.5373621  -3.2387979
H    3.4205147  -2.4736774  -2.7083794
O    1.3860080   0.2979133  -3.7817002
H    1.8121576   1.1076654  -4.0619668
H    1.2007827   0.4337547  -2.8526738
O    0.2740561  -4.0540212  -3.1314529
H    0.3790185  -4.9358744  -2.7748452
H    1.1015162  -3.6156494  -2.9339910
O   -1.6671436  -1.3854570  -1.0332433
H   -0.8458663  -0.9379938  -0.8304343
H   -2.3380133  -0.8686289  -0.5875150
O    1.0177158  -0.3181160  -0.8512096
H    1.4330905   0.0397846  -0.0668485
H    1.5824770  -1.0458704  -1.1105731
O   -1.6465807  -2.5289568  -3.2039357
H   -0.9471430  -3.2083195  -3.1660033
H   -1.7521641  -2.0804217  -2.3437880
H   -1.4793536  -1.8875611  -3.9200588
22
   Energy =    -478.2030813      kJ/mol
O   -0.5192282   2.1075602  -3.5032795
H   -0.7235074   1.6817657  -4.3356379
H    0.2958715   2.5805678  -3.6697957
O   -1.6584370  -1.8825719  -0.4701497
H   -1.8057410  -2.5516364  -1.1383604
H   -1.1841952  -2.3384389   0.2249268
O   -2.5226671   3.3834391  -1.8198216
H   -1.9119636   3.0336864  -2.4683318
H   -3.0855226   3.9770900  -2.3164337
O   -0.5638736   0.8240829  -0.8509251
H   -0.8136212  -0.0992040  -0.8828419
H   -0.4800412   1.0815009  -1.7688355
O   -0.6274086   2.2272019   1.6183096
H   -0.0006355   2.8936483   1.8991226
H   -0.1869848   1.7709088   0.9015985
O   -3.7178088   0.0692320   0.1813307
H   -4.4104225  -0.3104112   0.7217089
H   -3.1095912  -0.6536877   0.0286553
O   -2.8048158   2.3535525   0.3979924
H   -1.9549715   2.3596494   0.8774850
H   -2.7162568   2.7580767  -0.4855817
H   -3.1725218   1.4515654   0.3397068
22
   Energy =    -477.3991037      kJ/mol
O   -0.7454878   5.7291863  -2.0739900
H   -1.2024788   6.3318395  -2.6603514
H   -1.2244214   5.7895092  -1.2476517
O    1.9217905   3.5095765   0.2890884
H    2.1760092   4.2345877  -0.2815103
H    2.6125937   3.4714463   0.9502905
O    3.0036634   0.8575958  -2.4481073
H    3.1648540   0.0298874  -2.9006199
H    3.0687357   1.5221221  -3.1336885
O    2.1771495   5.4368807  -1.8848211
H    2.6469746   6.2703609  -1.8641712
H    1.2542319   5.6834182  -1.9422115
O   -0.2632965   2.9370368  -2.9089780
H   -0.5606904   3.8163349  -2.6760769
H    0.4410223   3.0817392  -3.5405218
O    2.5307834   3.3174886  -3.9383141
H    2.5928506   4.0707712  -3.3513181
H    2.9249191   3.6184183  -4.7568186
O    1.0597985   1.7214682  -1.1828309
H    1.4041454   2.3504452  -0.5210161
H    0.4608384   2.1633394  -1.8138478
H    1.7852129   1.2611512  -1.6455056
22
   Energy =    -475.8445846      kJ/mol
O   -3.0930383  -2.0933439  -4.5665403
H   -3.3223955  -1.2013442  -4.3065727
H   -3.2483625  -2.1152171  -5.5105992
O   -5.9518165  -0.8980199  -1.9723760
H   -6.9014196  -0.8171571  -1.8853907
H   -5.8066538  -1.8246540  -2.1624506
O   -4.7650282  -3.5143717  -2.5619931
H   -4.2409153  -3.2340094  -3.3120290
H   -5.0902594  -4.3803591  -2.8072310
O   -0.4938657  -1.8619670  -3.1808248
H    0.1880454  -2.5327722  -3.1513473
H   -1.1098987  -2.1754403  -3.8427078
O   -3.1236744  -2.6798459  -0.3360609
H   -3.7543089  -3.0766337  -0.9366529
H   -3.5679961  -2.6787048   0.5115405
O   -3.6253896   0.3474878  -2.9063790
H   -4.4964132   0.0938337  -2.6017010
H   -3.6740540   1.2979563  -3.0068407
O   -1.9653852  -0.8439637  -1.4831273
H   -2.4210867  -1.5237488  -0.9517010
H   -1.3134390  -1.2451724  -2.0882581
H   -2.6029924  -0.2866223  -1.9679089
22
   Energy =    -475.4472288      kJ/mol
O    1.8225205  -5.6637267   0.0720866
H    1.8937546  -6.5112998   0.5107172
H    2.1448453  -5.0330313   0.7156558
O    1.6873075  -1.6727618  -0.5346146
H    0.9399641  -2.2163670  -0.7832558
H    1.3639032  -0.7747151  -0.6037019
O    3.9405052  -2.8923389  -1.8799207
H    4.7978901  -2.6398348  -1.5378914
H    3.3230048  -2.3200174  -1.4249562
O    0.9904436  -4.6800398  -3.6146794
H    0.5445544  -5.1188646  -4.3388803
H    0.2842210  -4.4015010  -3.0319984
O   -0.2670226  -3.8510178  -1.0999037
H    0.1557241  -4.5306279  -0.5752450
H   -1.1735291  -3.8408069  -0.7933212
O    2.6891583  -3.4584961   1.5615848
H    2.3716243  -2.7058570   1.0630290
H    2.8414848  -3.1157058   2.4420067
O    2.8906005  -5.0994516  -2.1078657
H    3.3892126  -4.2652251  -2.0204719
H    2.5490534  -5.4004133  -1.2447589
H    2.1728824  -5.0164489  -2.7637444
22
   Energy =    -475.1151674      kJ/mol
O   -0.1131770   1.4285371   1.7420852
H    0.0097675   0.6048125   2.2134806
H    0.6905397   1.5360078   1.2338129
O    1.5650284   6.6851892   0.6092990
H    1.8243060   7.6059656   0.6375348
H    2.1936305   6.2416876   1.1785239
O    1.9150362   2.8512189   0.1587499
H    2.4049798   2.5544882  -0.6079035
H    1.2488685   3.4398169  -0.1956853
O   -0.3783994   4.7963780  -0.0475539
H   -1.0333565   5.0859933  -0.6823809
H    0.1782699   5.5627534   0.0889721
O    0.6099131   4.8319281   3.7493010
H    1.5156320   4.8177991   3.4405537
H    0.6823505   4.8846434   4.7020996
O    3.0371143   4.6779222   2.2203819
H    3.9703390   4.5851006   2.4109783
H    2.8565454   3.9988570   1.5706769
O   -0.8760808   3.7344865   2.1420679
H   -0.7882667   4.2063378   1.2924617
H   -0.6411314   2.7918771   2.0500252
H   -0.3497341   4.1643019   2.8423561
22
   Energy =    -474.9363566      kJ/mol
O   -0.5956539   0.3719165  -2.1543143
H   -0.4202516   0.9004055  -2.9326361
H   -0.1634710   0.8431901  -1.4422957
O   -2.7911080  -2.0040508  -4.2370648
H   -3.3026284  -2.7299522  -4.5938076
H   -2.3156326  -1.6532434  -4.9898652
O   -0.2458152   1.7667183  -4.7084740
H   -0.8308021   2.5163457  -4.8166418
H    0.6203594   2.1038774  -4.9363261
O    0.5719060  -3.3797227  -2.4936707
H    0.7501520  -4.2786722  -2.2180453
H    0.7601451  -3.3749993  -3.4319644
O    0.7495989  -2.9298416  -5.2796244
H    1.3281803  -3.2302577  -5.9802278
H    0.2595070  -2.2052600  -5.6677515
O   -1.0137552  -0.7274322  -6.1276305
H   -1.1983257  -0.5382497  -7.0474104
H   -0.7724736   0.1193086  -5.7525779
O   -1.4002750  -1.9438629  -2.2067830
H   -1.0862858  -1.0257511  -2.1035017
H   -1.9969485  -2.0302862  -2.9740492
H   -0.6536431  -2.5693304  -2.2660858
22
   Energy =    -474.7086185      kJ/mol
O    0.2208901   2.1097510   3.9124164
H   -0.7288094   1.9953806   3.9414269
H    0.5359309   1.3678553   3.3964790
O    4.4620901   0.6523757   3.0195466
H    5.0628445   0.5221832   2.2860650
H    4.8323849   0.1271660   3.7286924
O    3.8301576   3.4730521   3.5169231
H    4.1176166   2.5669907   3.4061470
H    4.5204258   3.8812847   4.0391560
O    1.3636568   2.1171233   0.0490841
H    1.4088777   1.4015823   0.6829668
H    1.0749352   1.7003270  -0.7625636
O    1.6291322   0.1878298   2.2758844
H    2.5506133   0.2269978   2.5312072
H    1.4412961  -0.7474139   2.1991512
O    0.9397763   4.7352565   1.0471340
H    1.0641454   3.9337582   0.5392126
H    1.2285880   5.4362552   0.4631477
O    1.4767590   4.1574494   3.3707315
H    0.9138379   3.3985098   3.6142808
H    2.4230688   3.9472487   3.4825303
H    1.2863101   4.4635414   2.4639667
22
   Energy =    -473.9228678      kJ/mol
O    0.8749108   0.9238422   1.3970859
H    0.9900660   0.0400289   1.7456035
H    1.4810881   1.4626217   1.9051381
O    0.2256755   4.8890854   2.6124131
H    0.1082975   5.4254833   3.3962185
H    1.0057730   4.3656366   2.7948975
O   -1.5300492   2.7079346   1.5411584
H   -0.9346397   1.9681016   1.6594206
H   -1.1686995   3.3976362   2.0975659
O    0.2545083   5.6475589  -0.1958791
H    0.2765316   5.6552277   0.7608379
H    0.0385562   6.5479396  -0.4378103
O    2.4851684   2.9722264   2.8238083
H    3.2248897   3.2576029   2.2878755
H    2.8700609   2.7736829   3.6772071
O    0.8724875   1.8732153  -1.3526966
H    0.9082768   1.2360716  -2.0658714
H    0.9813744   1.3503596  -0.5585827
O   -0.8786276   3.5133676  -0.7387309
H   -0.4866964   4.4022550  -0.6467809
H   -0.2374941   2.8802382  -1.1132716
H   -1.2369329   3.1942742   0.1109645
22
   Energy =    -473.5601875      kJ/mol
O    0.3022525   3.4212601  -2.2934063
H   -0.2187408   3.1377970  -3.0444495
H    1.2074128   3.3837779  -2.6018396
O    3.2143012   3.1794240  -2.3791842
H    3.9261682   3.4571271  -2.9553592
H    3.1986979   3.8366359  -1.6837130
O   -0.0813452   3.8547418   1.7576908
H    0.0504326   4.7943898   1.6330013
H   -0.8200947   3.7946393   2.3630735
O    2.6118276   4.5847043   0.0252122
H    2.0995609   5.3281995   0.3424642
H    3.1645401   4.3404467   0.7673027
O    0.6962497   6.5673196   1.0905957
H    0.2002294   7.0303521   0.4157505
H    0.9456579   7.2486985   1.7145905
O    2.7962695   1.3948313  -0.0569596
H    3.1572607   1.7548081  -0.8668690
H    3.0713444   0.4782168  -0.0586258
O    0.4704960   2.3013739  -0.0824832
H    1.3678168   1.9274275   0.0021641
H    0.2745247   2.9209969   0.6454236
H    0.3435037   2.7248340  -0.9523913
22
   Energy =    -473.5601875      kJ/mol
O    0.3022525   3.4212601  -2.2934063
H   -0.2187408   3.1377970  -3.0444495
H    1.2074128   3.3837779  -2.6018396
O    3.2143012   3.1794240  -2.3791842
H    3.9261682   3.4571271  -2.9553592
H    3.1986979   3.8366359  -1.6837130
O   -0.0813452   3.8547418   1.7576908
H    0.0504326   4.7943898   1.6330013
H   -0.8200947   3.7946393   2.3630735
O    2.6118276   4.5847043   0.0252122
H    2.0995609   5.3281995   0.3424642
H    3.1645401   4.3404467   0.7673027
O    0.6962497   6.5673196   1.0905957
H    0.2002294   7.0303521   0.4157505
H    0.9456579   7.2486985   1.7145905
O    2.7962695   1.3948313  -0.0569596
H    3.1572607   1.7548081  -0.8668690
H    3.0713444   0.4782168  -0.0586258
O    0.4704960   2.3013739  -0.0824832
H    1.3678168   1.9274275   0.0021641
H    0.2745247   2.9209969   0.6454236
H    0.3435037   2.7248340  -0.9523913
22
   Energy =    -473.2724610      kJ/mol
O    1.8453265  -0.9370566  -0.7109798
H    1.5766895  -0.0362855  -0.8906930
H    2.6787765  -1.0348536  -1.1710320
O   -3.1305597  -1.2921201   1.1247070
H   -3.8596464  -1.0493329   1.6950913
H   -2.3872577  -0.7907882   1.4594004
O    0.1480286   1.3804098  -0.9367668
H    0.1683425   2.3120886  -1.1545125
H   -0.6618971   1.0593913  -1.3327702
O   -0.5568733  -0.1820502   1.4589736
H   -0.2298982   0.4859058   0.8566670
H    0.1037525  -0.2256243   2.1500062
O   -1.0552501  -3.4168784   1.0453434
H   -1.2514966  -4.3432282   1.1839603
H   -1.8661510  -2.9632554   1.2745096
O   -2.1067398  -0.5585107  -1.5009377
H   -2.6576328  -0.6998459  -0.7312674
H   -2.6974119  -0.6802377  -2.2439991
O   -0.2732908  -2.2057047  -0.9705901
H   -0.5149835  -2.7128423  -0.1727293
H   -0.9820181  -1.5847479  -1.2241722
H    0.5777638  -1.7431909  -0.8523837
22
   Energy =    -472.5430910      kJ/mol
O   -1.3108538  -2.2317433  -1.0801592
H   -0.4401177  -2.0057108  -1.4066239
H   -1.2489623  -3.1598899  -0.8552935
O   -4.2509714   0.5274757  -0.9284619
H   -4.1277243   1.3538276  -1.3951566
H   -5.1278191   0.5939983  -0.5508852
O   -0.8316450   4.0071472  -1.5246980
H   -0.3141078   4.4788123  -2.1770311
H   -0.8961010   4.6127095  -0.7864630
O    1.1170244  -0.8093140  -1.9568664
H    1.9689376  -1.0171474  -1.5735903
H    1.2729562  -0.8080748  -2.9010777
O   -0.3303551   1.3215078  -0.4968887
H   -0.4229911   2.1798310  -0.9098671
H    0.2526009   0.8364194  -1.0805861
O   -3.4899342   2.8998328  -2.2652144
H   -3.9120712   3.4185517  -2.9497452
H   -2.6669803   3.3564465  -2.0917151
O   -2.1566186  -0.2245503   0.0917666
H   -1.9024403  -1.0903206  -0.2797449
H   -1.4689335   0.4477693  -0.0733432
H   -3.0245753   0.0655273  -0.2468952
22
   Energy =    -471.9565077      kJ/mol
O   -1.1288544   3.8732097   0.4852803
H   -1.6376224   4.5541259   0.0455537
H   -0.4860307   4.3535112   1.0067583
O   -1.8736770  -0.0587606  -0.4039480
H   -2.7890253  -0.1374229  -0.6719050
H   -1.8150095  -0.5715362   0.4019493
O   -4.4919197   0.0880536  -1.4740673
H   -4.5653565   0.3994131  -2.3760172
H   -5.2881925  -0.4232981  -1.3315180
O   -2.3304156   2.9798726  -2.9526627
H   -2.7106866   3.7786282  -2.5876495
H   -3.0715476   2.5198181  -3.3462671
O   -2.8701043   5.4006223  -1.3338021
H   -2.5629820   6.2061280  -1.7493594
H   -3.7306371   5.6260800  -0.9809518
O   -4.3979364   1.3161166  -4.1715763
H   -3.9821838   0.7526129  -4.8238528
H   -5.1971874   1.6259241  -4.5970977
O   -0.8991458   2.0483398  -1.1726110
H   -0.8662678   2.7277285  -0.4729427
H   -1.2334571   1.1992832  -0.8268879
H   -1.4247553   2.3515732  -1.9367902
22
   Energy =    -471.3715551      kJ/mol
O    1.2665721   0.9016058   0.9447741
H    1.1573541   0.1728108   1.5553316
H    0.8915734   1.6546564   1.4009999
O    0.7167839   3.6188434   1.8057968
H   -0.0952298   4.1051862   1.9470612
H    1.1366397   4.0623591   1.0690023
O    2.7867512   4.2980621  -0.2998528
H    2.8241939   4.8739198  -1.0632905
H    3.5676410   4.5205772   0.2066543
O    5.3663621   1.5509102   0.4450393
H    5.5354248   2.3676528   0.9142946
H    5.8773364   0.8934022   0.9166743
O    3.1898801   3.2487887   3.3527236
H    3.1043287   3.2724141   4.3056003
H    2.3032593   3.4058945   3.0285745
O    5.0631983   4.2676298   1.4781155
H    5.6899803   4.9151169   1.8002272
H    4.5361503   4.0424076   2.2445009
O    3.0864511   1.8042319  -0.4372410
H    2.9482531   2.7683534  -0.4968778
H    3.9769324   1.5940419  -0.0980526
H    2.3925167   1.3792625   0.1013142
22
   Energy =    -471.1204250      kJ/mol
O   -0.0620763   0.8236062  -2.2168790
H   -0.0348414   0.4208273  -3.0845648
H    0.4210527   1.6434886  -2.3180245
O   -2.6462927   0.4881915  -0.8755405
H   -3.4488069   0.9553290  -1.1070674
H   -1.9581269   0.9357164  -1.3674761
O   -0.0475813  -0.8419478  -4.6136094
H    0.5817361  -1.5083184  -4.3383623
H    0.1878817  -0.6503362  -5.5211850
O    1.3556739  -2.9204386  -3.2769459
H    1.2946910  -2.7250186  -2.3420965
H    2.0869691  -3.5338284  -3.3463108
O    0.5533626  -1.5722393  -0.6847237
H    0.6080379  -0.6828524  -1.0337981
H    0.9369058  -1.5103786   0.1898728
O   -2.2338785  -2.4262643  -3.4998446
H   -2.3334394  -3.2946272  -3.8895686
H   -1.5655848  -1.9986418  -4.0349836
O   -1.9157698  -1.8597016  -1.1364751
H   -2.3225732  -0.9819774  -1.0088159
H   -2.0453077  -2.1812034  -2.0486385
H   -0.9704706  -1.8508946  -0.8945711
22
   Energy =    -471.0467334      kJ/mol
O    0.1524330   0.3081037   3.1101118
H   -0.6057649  -0.0150389   2.6237312
H    0.5397636  -0.4759932   3.4987225
O   -1.9422563   3.9487631   1.2357821
H   -2.6005332   4.2868314   0.6289604
H   -2.2103781   4.2838028   2.0911827
O   -1.9601122   4.8966472   3.9745842
H   -1.6226688   4.1042330   4.3917927
H   -2.6571272   5.1963129   4.5578695
O    0.5804095   6.0666416   3.1380482
H   -0.2049538   5.8543042   3.6420011
H    1.2371348   6.2857268   3.7987787
O   -0.6071536   2.5745628   4.8927044
H   -0.3857565   1.7937624   4.3855700
H   -0.4595844   2.3188364   5.8030223
O    1.6692897   2.3865843   1.7618741
H    2.4035674   2.0094111   1.2776965
H    1.2375901   1.6344990   2.1666634
O    0.4828825   4.4710939   1.2587573
H   -0.4684913   4.2913034   1.1373124
H    0.6334535   5.1118792   1.9791102
H    0.9833443   3.6466743   1.4072697
22
   Energy =    -470.0573970      kJ/mol
O    1.3155418   1.5685028  -0.9601566
H    0.9393214   1.4137735  -1.8263946
H    2.2324787   1.3087165  -1.0472723
O   -1.8205166  -3.6858384   1.6864903
H   -2.6266178  -3.7289429   2.2004885
H   -1.2340870  -4.3141857   2.1073599
O   -0.7568745   1.0241246  -2.9752457
H   -0.7443187   1.3159401  -3.8865839
H   -1.0078296   0.1018187  -3.0224106
O   -0.9379382  -1.5019178   0.0732962
H   -1.1975089  -1.7504418  -0.8136706
H   -1.2444477  -2.2225076   0.6234358
O   -1.5647087  -1.8092390  -2.7788052
H   -2.4799528  -2.0048910  -2.9785546
H   -1.0687866  -2.4837417  -3.2424415
O   -2.4571588   1.9961410  -0.7702232
H   -2.7798556   2.8951168  -0.7105533
H   -2.1005977   1.9278254  -1.6556883
O   -0.6018804   0.8726731   0.4521936
H   -0.7558745  -0.0893231   0.3971038
H    0.2316182   1.1240942   0.0114520
H   -1.3581010   1.3739075   0.0929166
22
   Energy =    -469.8346549      kJ/mol
O    2.3270968  -6.5330151   1.0019886
H    1.5108007  -6.0411813   1.0892324
H    2.0573511  -7.4509381   1.0244815
O    4.4254567  -3.2202454   0.9900692
H    3.6677960  -2.8427597   0.5436322
H    5.1537701  -3.0815556   0.3849443
O    2.2314553  -4.1140523   4.0257974
H    1.9298129  -4.3518340   4.9023377
H    1.4368915  -4.1078853   3.4924293
O    0.5257707  -4.3207754   1.6508393
H    0.8590092  -3.6254314   1.0840060
H   -0.4261943  -4.2467147   1.5865825
O    1.8671377  -2.3167987  -0.0045021
H    1.6920567  -2.3190742  -0.9453489
H    1.6649266  -1.4240443   0.2746960
O    1.2720700   0.2939126   0.9903107
H    0.6621707   0.9607131   0.6752694
H    1.8036235   0.7457261   1.6454190
O    3.8114765  -5.1284602   2.4061866
H    3.3109028  -5.7820278   1.8822962
H    4.1547249  -4.4099471   1.8421785
H    3.2742426  -4.7765835   3.1408621
22
   Energy =    -469.6874445      kJ/mol
O   -3.4503835  -3.4497429  -0.0712708
H   -2.8533890  -4.1686086  -0.2778648
H   -4.2810157  -3.7054200  -0.4719336
O   -1.4230517  -5.5006928  -0.6276393
H   -1.6264045  -6.4273300  -0.7535060
H   -0.8079843  -5.2927082  -1.3306940
O   -3.0982299  -2.5054513   2.6817774
H   -3.4002069  -2.9436351   1.8863806
H   -3.8931316  -2.3697638   3.1971136
O    0.8265452  -1.9523542   2.0828344
H    1.5388013  -1.8234032   2.7088648
H    0.6639434  -2.8953518   2.0957790
O   -0.2064779  -4.5771562   1.9183080
H   -0.5520421  -4.9815819   1.1227726
H   -0.1602260  -5.2938520   2.5508103
O   -1.9216346  -1.0147413  -0.5690563
H   -2.2674882  -0.3559323  -1.1708929
H   -2.5373107  -1.7445928  -0.6331735
O   -1.3893755  -0.9158747   1.8511885
H   -2.0717324  -1.4628984   2.2840161
H   -0.4951089  -1.2716521   2.0121088
H   -1.5658096  -0.8188659   0.8963869
22
   Energy =    -469.5913776      kJ/mol
O    2.0438996   1.3395291   2.6711299
H    2.7760891   1.6606990   3.1970573
H    2.4188672   1.1922047   1.8030596
O    0.5059895  -1.3126039  -0.0137010
H    1.2373031  -0.7106878  -0.1505541
H    0.4111160  -1.7684052  -0.8498202
O    0.9090328  -2.3921475   2.6767022
H    0.5981605  -3.2595800   2.9351020
H    0.7959371  -2.3702689   1.7266591
O    2.7224312   0.6686433  -0.1005774
H    3.5918285   0.3407333  -0.3296509
H    2.5827983   1.4095228  -0.6900277
O   -1.4695276   0.3796515   1.4110864
H   -1.1284367  -0.1581820   0.6967731
H   -2.4123945   0.4192438   1.2520713
O   -4.2695198   0.5678487   0.8898338
H   -4.7059414   1.3898022   0.6667201
H   -4.9709885   0.0053852   1.2175955
O    0.1193004  -0.0963406   3.2057317
H   -0.5952302   0.1255090   2.5793018
H    0.3851248  -1.0316298   3.1235299
H    0.8837649   0.5003365   3.0973059
22
   Energy =    -469.4573288      kJ/mol
O    0.1304346   1.9620020  -0.0535459
H   -0.4709508   1.2406853   0.1305441
H    0.7581063   1.9408882   0.6685578
O    0.7828255   4.9198793  -3.5880855
H    0.9790772   5.8373566  -3.7766906
H    0.2977957   4.9432161  -2.7634323
O   -2.4212763   2.8966317  -3.3351546
H   -3.3558022   3.0772037  -3.4346848
H   -2.1582974   3.4090103  -2.5708499
O   -0.9565030   4.3775698  -1.2895605
H   -0.6065829   3.6551823  -0.7684429
H   -1.2868472   5.0012448  -0.6432221
O    1.1468341   1.8601932  -2.8388194
H    0.8793167   1.7975715  -1.9221056
H    1.8528237   2.5062815  -2.8388054
O    0.6536415   1.2767289  -5.5751528
H    0.9577301   1.0564938  -4.6948813
H    0.4270859   0.4340953  -5.9682081
O   -0.5914515   3.3342516  -4.9583585
H   -0.1207024   2.5171780  -5.2092997
H   -1.3702029   3.1386685  -4.4038504
H    0.0069032   3.9673184  -4.5186044
22
   Energy =    -469.3718530      kJ/mol
O    3.2744662  -4.1409361  -2.7446332
H    3.2772175  -4.2729603  -3.6924799
H    2.3480339  -4.0708162  -2.5151610
O    1.9499030  -2.5001785   0.6409362
H    1.4255757  -2.9313638  -0.0336090
H    1.3299614  -2.3194351   1.3472332
O    4.5978543  -3.7171375   0.9484089
H    3.6820245  -3.5211413   1.1451132
H    4.7519259  -4.5714529   1.3512220
O    3.5079672  -0.6256812  -1.0001070
H    2.8902273  -0.9230948  -0.3324291
H    3.8146103   0.2231233  -0.6817487
O    0.6379915  -3.7796528  -1.6351114
H    0.0180540  -3.2383229  -2.1234664
H    0.1497145  -4.5764912  -1.4289915
O   -0.7266729  -6.1913460  -0.9272789
H   -0.4546945  -7.0749529  -1.1744993
H   -1.6066167  -6.3031859  -0.5680546
O    4.7350030  -2.7612939  -1.3326836
H    4.2241485  -3.2937023  -1.9712403
H    4.3650685  -1.8626798  -1.2442144
H    4.7943335  -3.2070960  -0.4667009
22
   Energy =    -469.2725375      kJ/mol
O   -1.6685310  -1.5649972  -0.7010317
H   -0.8004654  -1.3101963  -1.0131053
H   -2.1532786  -1.7868946  -1.4957849
O   -5.1952445  -3.7557193  -1.1812726
H   -5.2936826  -4.6536307  -1.4973678
H   -4.6176481  -3.3387057  -1.8202823
O   -2.2280784  -3.5061107   1.4166216
H   -1.8337521  -3.0165253   0.6950509
H   -1.4885438  -3.9323538   1.8493531
O   -6.1256684  -2.9332457   1.3595851
H   -5.9694178  -3.2265799   0.4621487
H   -7.0384625  -2.6457541   1.3622093
O   -3.4461916   0.0225706   0.9804357
H   -3.1461246   0.8797418   1.2822114
H   -2.7618822  -0.2732496   0.3803838
O   -3.3540318  -2.2607366  -3.0037183
H   -3.8687605  -1.5504542  -3.3863470
H   -3.0015241  -2.7339860  -3.7571269
O   -4.0311532  -2.0275681   2.2482838
H   -4.8988471  -2.3634770   1.9542464
H   -3.3190183  -2.6650161   2.0515363
H   -3.8402667  -1.1522532   1.8615386
22
   Energy =    -469.2371556      kJ/mol
O   -2.2824931   2.0596049  -2.9375929
H   -2.6648973   2.5375759  -3.6732301
H   -2.0733776   2.7368291  -2.2945616
O   -3.5028253  -2.1327008  -1.2550232
H   -2.9198350  -1.6513194  -1.8417475
H   -4.3436612  -2.1474565  -1.7117819
O   -2.1346220  -4.3878792   0.0190335
H   -2.7032061  -3.9292535  -0.5992107
H   -1.8848925  -5.1918247  -0.4361127
O   -2.8908425  -0.8913296   1.3389020
H   -3.3989317  -1.1542341   0.5717137
H   -3.5328255  -0.8450749   2.0471178
O    0.3914282  -1.4321978  -0.7235973
H    1.1773060  -0.8870120  -0.6916637
H   -0.1143159  -1.0808763  -1.4561595
O   -1.4781546  -0.6801102  -2.7828154
H   -1.7185963   0.2411325  -2.8795158
H   -1.2557939  -0.9640376  -3.6692646
O   -0.9769108  -2.4508588   1.0387371
H   -1.6972896  -1.8415574   1.2877186
H   -1.3283807  -3.2894745   0.6846491
H   -0.3594403  -2.0316931   0.4100752
22
   Energy =    -468.7997354      kJ/mol
O   -4.6589884  -1.9902893  -1.2627334
H   -4.2036504  -2.6836020  -0.7854117
H   -5.3504758  -2.4447143  -1.7435602
O   -4.8002278  -0.4263169   1.2451911
H   -4.5115492  -0.9867047   1.9652476
H   -4.9290503  -1.0266750   0.5111433
O   -3.3303784  -3.6617404   0.6211835
H   -3.3865871  -3.4142554   1.5439202
H   -2.8719161  -4.5017650   0.6259002
O   -4.8066161   3.3769252  -0.0066735
H   -4.5603695   4.2237698  -0.3782485
H   -5.6789704   3.5205566   0.3596860
O   -3.2092244   0.3372134  -2.1140366
H   -2.4511365   0.1952098  -2.6805956
H   -3.6097332  -0.5277211  -2.0284078
O   -3.8854581  -2.3851691   3.2511785
H   -4.5331674  -2.8012295   3.8197009
H   -3.1651945  -2.1541908   3.8374554
O   -3.4593934   1.3203865   0.1330805
H   -3.9282372   0.6476900   0.6620895
H   -3.2554508   0.9888335  -0.7617188
H   -3.9624105   2.1557005   0.0955325
22
   Energy =    -468.7303684      kJ/mol
O   -3.2498844   1.9084679  -1.5677152
H   -2.9208425   2.6552852  -2.0675618
H   -4.2020840   1.9746232  -1.6369301
O   -2.8101278  -1.6211990   0.2534647
H   -2.0923496  -2.0143563   0.7495222
H   -3.2358503  -1.0309989   0.8749753
O   -4.2550231   0.3610089   1.6551927
H   -5.1784137   0.5869857   1.5450318
H   -3.9531071   0.9263895   2.3658563
O   -5.0210864  -1.0309222  -3.0174660
H   -5.6197213  -0.3658283  -2.6781469
H   -5.5691992  -1.8054429  -3.1421312
O   -7.0969554   0.9649082   1.0064996
H   -7.6256329   0.1908335   1.1992683
H   -7.5314869   1.6753425   1.4780043
O   -6.1297300   1.3520810  -1.7432018
H   -6.5058550   1.2579388  -0.8682627
H   -6.7559711   1.9003500  -2.2155095
O   -2.8569502  -0.5139721  -1.9383653
H   -2.8825363   0.4557977  -1.8331160
H   -2.7414777  -0.9609509  -1.0786783
H   -3.6494541  -0.8410295  -2.4043661
22
   Energy =    -468.5739485      kJ/mol
O   -2.0870706   0.0989179  -2.3462533
H   -2.2670453   0.6299807  -3.1217742
H   -2.9318937  -0.2901147  -2.1209120
O   -4.1086407  -1.9515616  -1.4070025
H   -4.8734918  -2.3239569  -1.8453811
H   -3.3951784  -2.5537795  -1.6171369
O    0.6739675  -4.4355974  -2.9109167
H    0.5076337  -5.3474159  -3.1491838
H    1.6164760  -4.3239664  -3.0336667
O   -3.3616654  -1.6318204   1.3909642
H   -3.8967689  -1.7766953   0.6108829
H   -3.8287262  -2.0887819   2.0901720
O   -0.4592749   0.6976824  -0.0156491
H   -0.5180887   1.5300510   0.4529175
H   -0.9836895   0.8296150  -0.8052278
O   -1.1751257  -2.6602917  -1.7032192
H   -1.1789214  -1.8787099  -2.2554572
H   -0.5352243  -3.2410885  -2.1143794
O   -1.0449695  -1.6333113   0.5546031
H   -1.9274885  -1.7007742   0.9654491
H   -1.0110356  -2.1146221  -0.2935561
H   -0.7753166  -0.7019659   0.4447455
22
   Energy =    -468.4970857      kJ/mol
O    1.5696942  -0.1564367   0.4797344
H    1.4566045   0.6550408   0.9742708
H    2.4821245  -0.4031672   0.6295553
O    4.1973498  -1.2965299   0.0032000
H    4.0403829  -2.2382366  -0.0631410
H    4.9399090  -1.2189737   0.6019004
O    6.4113935  -0.9738071   1.7877882
H    7.2777157  -0.6440752   1.5498514
H    6.4192973  -0.9997176   2.7444059
O    3.9640696   0.1680682  -2.4849992
H    4.3752278  -0.2896779  -1.7520130
H    4.5754639   0.0535950  -3.2122847
O    1.5154725  -2.9441996  -2.2912331
H    0.7746522  -3.5082446  -2.5123436
H    2.0400224  -3.4649079  -1.6833174
O    3.3769639  -4.1250850  -0.3900043
H    3.0446963  -4.5510627   0.3999277
H    4.0349321  -4.7310049  -0.7302839
O    1.6317225  -0.5087842  -1.9834085
H    1.5096164  -0.2861161  -1.0412330
H    2.5058241  -0.2186822  -2.3058568
H    1.4930643  -1.4613348  -2.1434297
22
   Energy =    -468.4773148      kJ/mol
O   -1.9101669  -4.6530628   2.7125964
H   -1.1198927  -4.1138449   2.6888924
H   -1.8470063  -5.1346475   3.5371801
O   -1.0158597  -5.4179451  -0.0693884
H   -1.4527152  -5.4652863   0.7807688
H   -0.7883259  -6.3249960  -0.2727065
O   -3.5254262  -2.2684315   2.1312456
H   -3.2932158  -3.1229974   2.4940770
H   -4.4818862  -2.2490779   2.1569548
O    2.8082903  -2.0011195   1.3493084
H    3.2138444  -1.6682453   2.1496657
H    3.4169330  -1.7562819   0.6525589
O    0.1624632  -3.0060567   1.2026356
H    0.2178330  -3.8132406   0.6915196
H    1.0589238  -2.6715354   1.2201024
O   -2.5387865  -3.4303088  -1.5418581
H   -2.5042876  -3.3886025  -2.4973274
H   -2.0860084  -4.2439904  -1.3210289
O   -1.8897305  -1.9406730   0.3140907
H   -2.5786766  -1.9945090   1.0030323
H   -1.0275078  -2.2504042   0.6499838
H   -2.1529695  -2.4278775  -0.4893536
22
   Energy =    -468.0898779      kJ/mol
O    4.7468521  -2.9222268  -2.9448623
H    5.4112798  -2.4590838  -3.4546520
H    4.1010439  -3.2037911  -3.5925541
O    0.9303648  -4.9558248   1.9475940
H    0.7997664  -5.9004883   2.0276324
H    0.7520935  -4.6142150   2.8235925
O    3.2688312  -3.8436134   0.6121045
H    2.5425904  -4.2583741   1.0772917
H    4.0343708  -4.3676096   0.8471114
O    0.9005095  -2.0620817  -2.0312527
H    0.3145799  -2.5384560  -1.4433707
H    0.4600632  -1.2260993  -2.1828832
O   -0.5895875  -3.6068301  -0.2211788
H   -1.5161234  -3.8438167  -0.1862545
H   -0.1928787  -4.0827262   0.5082019
O    2.2904737  -3.5836713  -4.1770580
H    1.5872819  -3.1686895  -3.6778960
H    1.8432298  -4.0282391  -4.8969076
O    3.2310014  -2.1554660  -1.1564543
H    3.8462974  -2.3871808  -1.8774985
H    2.3182501  -2.0570575  -1.4871904
H    3.2765260  -2.8045295  -0.4292475
22
   Energy =    -467.9288333      kJ/mol
O   -3.8596035   2.4025497  -5.6849672
H   -3.7818518   3.2139024  -6.1864776
H   -4.2718985   1.7857682  -6.2894874
O   -0.5529129   0.0280841   1.9320437
H   -0.7325154   0.0272664   2.8720403
H    0.2276883   0.5736255   1.8377169
O   -2.0826975  -0.7846034  -0.2977412
H   -2.2392568  -1.7283752  -0.2725383
H   -1.6084029  -0.5986756   0.5123987
O    1.8213991   1.6877238   1.2450474
H    2.0134220   2.4419751   1.8018987
H    2.6200805   1.1611484   1.2710763
O   -3.1358256   1.9582748  -2.9663590
H   -3.9284499   2.1365046  -2.4605606
H   -3.3942018   2.1045025  -3.8761449
O    0.4868526   2.0064064  -1.3324434
H    0.9610997   1.9382424  -0.5040145
H    0.9661004   2.6693981  -1.8290468
O   -1.2966000   0.5585677  -2.1878962
H   -2.0401877   1.0881936  -2.5325110
H   -0.5601126   1.1287442  -1.8969139
H   -1.5876076  -0.0375046  -1.4722161
