       6
 i =        1, E =       -29.8957348318
  C        -0.0457069036       -0.0402910868       -0.5004051022
  C        -0.0998795367       -0.1005567871        0.9619116957
  N        -0.2494631438       -0.2500000000        2.1433669093
  H        -0.0460833778        0.9976865291       -0.8636128468
  H         0.8758569440       -0.5094214872       -0.8682075249
  H        -0.9253508731       -0.5370252685       -0.8881116893
       6
 i =        2, E =       -23.7661410312
  C        -0.2957069036       -0.2713375962       -0.5500234964
  C         0.1240301505        0.1174317351        0.9282609507
  N        -0.2777388377       -0.2920873309        2.1406374085
  H        -0.2958865828        0.8459313369       -0.8315272877
  H         0.8147758048       -0.5129986760       -0.8622495284
  H        -1.1426541685       -0.6942347434       -0.9997432856
       6
 i =        3, E =       -28.1343684386
  C        -0.4728067318       -0.4087633622       -0.6062356587
  C         0.0437379730        0.0311062462        0.8899763048
  N        -0.1434410647       -0.2304687382        2.1320701068
  H        -0.5458865828        0.7668374464       -0.8256348453
  H         0.7644424942       -0.5253672961       -0.8620118329
  H        -1.2887396050       -0.8105967248       -1.0826175578
       6
 i =        4, E =       -28.6196128710
  C        -0.6412753406       -0.5811634996       -0.6182538449
  C         0.0079380810        0.0317091424        0.8800663867
  N         0.1065589353       -0.1778813919        2.1415065562
  H        -0.5558282289        0.7558205681       -0.8233348415
  H         0.7576217620       -0.5234275759       -0.8596604611
  H        -1.2899165536       -0.8102418560       -1.0816088072
       6
 i =        5, E =       -28.9758560056
  C        -0.8157357435       -0.7481620818       -0.6475611169
  C        -0.0622552399       -0.0094288796        0.8588615271
  N         0.1441396074        0.0721186081        2.1438805041
  H        -0.6437980641        0.7192037153       -0.8194701603
  H         0.7369628450       -0.5283313032       -0.8581088217
  H        -1.3422868110       -0.8497902757       -1.1110109705
       6
 i =        6, E =       -26.1549596017
  C        -0.8059350974       -0.7751191431       -0.7209599814
  C         0.1551910552       -0.2594288796        0.8086075192
  N         0.1390731123        0.0825235745        2.1159810221
  H        -0.6091244395        0.7028481464       -0.8367320895
  H         0.7394037858       -0.5932876945       -0.8667181316
  H        -1.3999828670       -0.8406736173       -1.2224451890
       6
 i =        7, E =       -28.3641022504
  C        -0.7213272123       -0.7867028906       -0.8855828016
  C         0.1179458517       -0.2439610703        0.6976952376
  N         0.1084327381        0.0399870633        2.0489444234
  H        -0.4291390865        0.6814934234       -0.8834443603
  H         0.7580860837       -0.7555269661       -0.8892622705
  H        -1.5000475080       -0.7807965398       -1.4724451890
       6
 i =        8, E =       -31.7276996368
  C        -0.7768279030       -0.5671322829       -0.9717077975
  C         0.0452222926       -0.1871785814        0.6792450973
  N         0.0347444331       -0.0403501541        2.1241863323
  H        -0.2521173692        0.7441426094       -1.0306735581
  H         0.5080860837       -0.8837438021       -0.8566124189
  H        -1.5162555945       -0.9064354382       -1.5460741708
       6
 i =        9, E =       -33.3302868864
  C        -0.6250901126       -0.7275418962       -0.9028242063
  C        -0.0311518567       -0.1366262782        0.7552341823
  N         0.0054722390       -0.0595301955        2.2578356131
  H        -0.0021173692        0.5252517844       -1.0266063277
  H         0.5083925980       -1.0061505459       -0.9590516399
  H        -1.4721706663       -0.9191956611       -1.6444488188
       6
 i =       10, E =       -33.4540482316
  C        -0.5026529561       -0.7794868629       -0.8976239486
  C        -0.0672420387       -0.0829797272        0.7754328528
  N        -0.0140590848       -0.0673319487        2.3257579753
  H        -0.2521173692        0.4251144835       -1.0422630903
  H         0.4907202005       -1.1134610375       -1.0496715884
  H        -1.4425529085       -0.9079612348       -1.7555288956
       6
 i =       11, E =       -33.7916073568
  C        -0.6436480672       -0.6730947813       -0.9391460556
  C        -0.0648127202       -0.0395295624        0.7548969741
  N        -0.0296830032       -0.0655685713        2.3277557254
  H        -0.2296546339        0.4482390201       -1.1003453773
  H         0.2407202005       -1.1169312847       -1.0839555814
  H        -1.5374080103       -0.8842896248       -1.9210926981
       6
 i =       12, E =       -34.0312476526
  C        -0.6609391915       -0.7650977757       -0.9453908256
  C        -0.0351818591       -0.0244816761        0.8071592712
  N        -0.0382102737       -0.0538523507        2.4009075667
  H        -0.1959948528        0.1982390201       -1.1598152945
  H         0.2258129237       -0.8833698190       -1.1462493608
  H        -1.5701254719       -0.8784963118       -1.9201347333
       6
 i =       13, E =       -34.4866407864
  C        -0.6992160428       -0.8515600863       -1.0850687690
  C        -0.0131927874       -0.0289301966        0.8179566527
  N        -0.0452875863       -0.0268471601        2.5152933055
  H        -0.0150226845        0.0129918529       -1.0551465926
  H         0.0328005085       -0.9047575864       -1.1141659355
  H        -1.5828377383       -0.9626227141       -1.9232628200
       6
 i =       14, E =       -34.0568823003
  C        -0.7181115633       -0.8958591454       -1.0850504395
  C        -0.0104113498       -0.0328292595        0.8729761733
  N        -0.0441498085       -0.0169998693        2.6150386424
  H         0.0298882639       -0.2370081471       -1.1350145688
  H        -0.0352588700       -0.9645552300       -1.0799478063
  H        -1.5760134193       -0.9845430783       -1.9324158327
       6
 i =       15, E =       -33.9235973908
  C        -0.7672198612       -0.9208192650       -1.1273224000
  C        -0.0142458538       -0.0359427088        0.9057312276
  N        -0.0385765814       -0.0058096423        2.7044603056
  H         0.0532025890       -0.4870081471       -1.2406678090
  H         0.1412884634       -0.9689068753       -0.8714428037
  H        -1.5851646416       -1.0351947108       -1.9375964634
       6
 i =       16, E =       -34.1488783209
  C        -0.7462167670       -0.9231248986       -1.1111944152
  C        -0.0221998100       -0.0434468682        0.9321937996
  N        -0.0339833335       -0.0096895225        2.7441780764
  H        -0.0101856825       -0.5455712384       -1.4129162489
  H         0.1757671382       -1.2189068753       -0.6906993621
  H        -1.5453993432       -1.0807050843       -1.9030280895
       6
 i =       17, E =       -34.3265830850
  C        -0.7102217309       -0.9206933983       -1.0172202078
  C        -0.0351734856       -0.0396887788        0.9845466197
  N        -0.0351951402       -0.0323600364        2.7737328971
  H        -0.0475015110       -0.4670659157       -1.5536986224
  H         0.1798764130       -1.1836453749       -0.9406993621
  H        -1.4831039111       -1.1720709110       -1.8282625121
       6
 i =       18, E =       -34.3582239872
  C        -0.6945583412       -0.9678242981       -0.9950573450
  C        -0.0365221951       -0.0329197600        1.0232979860
  N        -0.0362213584       -0.0420287707        2.8181177332
  H        -0.0087941159       -0.5126191933       -1.8036986224
  H         0.2123998868       -1.2797265317       -0.9412147245
  H        -1.4383682803       -1.2837391825       -1.7434161403
       6
 i =       19, E =       -34.3939680127
  C        -0.6772632516       -1.0010532776       -1.0118987119
  C        -0.0378734610       -0.0380249731        1.0505010895
  N        -0.0360494640       -0.0399514108        2.8650475878
  H        -0.0322930512       -0.5532297570       -1.8931115846
  H         0.2342736839       -1.2611616671       -0.9688568722
  H        -1.4228997304       -1.3946825019       -1.6939783219
       6
 i =       20, E =       -34.4130302846
  C        -0.6732505245       -1.0492739561       -1.0573054560
  C        -0.0376334964       -0.0373924537        1.0816577341
  N        -0.0358973730       -0.0364751393        2.9226479070
  H        -0.0407870365       -0.6025375139       -1.9616450141
  H         0.2466646822       -1.2481760542       -0.9547057076
  H        -1.4220294782       -1.5778005101       -1.6306001925
       6
 i =       21, E =       -34.4270410942
  C        -0.6742392842       -1.1049430513       -1.0854477554
  C        -0.0364123170       -0.0395757364        1.1474089099
  N        -0.0367044822       -0.0346070968        3.0107493004
  H        -0.0423524565       -0.6406472046       -2.0181301624
  H         0.2452228940       -1.2579268400       -0.9915063286
  H        -1.4130606179       -1.8278005101       -1.5404039928
       6
 i =       22, E =       -34.4349774621
  C        -0.6798986635       -1.1561849837       -1.1119622266
  C        -0.0357365214       -0.0364872555        1.2021812417
  N        -0.0361235541       -0.0351928234        3.0734067952
  H        -0.0378932173       -0.6654471069       -2.0265264124
  H         0.2338256269       -1.2940663410       -1.0175393663
  H        -1.3983891544       -1.9816512741       -1.4626935312
       6
 i =       23, E =       -34.4409815412
  C        -0.6914066733       -1.1927785025       -1.1042394743
  C        -0.0359535328       -0.0373955642        1.2734286105
  N        -0.0367649994       -0.0360321780        3.1389617060
  H        -0.0340970731       -0.6838304619       -2.0272238071
  H         0.2189119885       -1.3309426403       -1.0258127091
  H        -1.3739495088       -2.0232528319       -1.4341804813
       6
 i =       24, E =       -34.4455759595
  C        -0.7005778106       -1.2421101696       -1.0920642248
  C        -0.0373810406       -0.0363088721        1.3730952003
  N        -0.0368694723       -0.0372527681        3.2263182440
  H        -0.0350565704       -0.7168884277       -2.0382728540
  H         0.2052819208       -1.3769077748       -1.0167458689
  H        -1.3307313555       -2.0796421534       -1.4095372748
       6
 i =       25, E =       -34.4482836779
  C        -0.7070126025       -1.2856534892       -1.0848455303
  C        -0.0375062655       -0.0372610474        1.4705041008
  N        -0.0375389152       -0.0372047880        3.3092085140
  H        -0.0374755560       -0.7529367164       -2.0434159952
  H         0.1927331859       -1.4187541702       -0.9973797096
  H        -1.2830790265       -2.1576112011       -1.3974073503
       6
 i =       26, E =       -34.4505766785
  C        -0.7096950103       -1.3295224082       -1.0762961052
  C        -0.0380571489       -0.0371471289        1.5776787196
  N        -0.0369793232       -0.0366151362        3.3924905916
  H        -0.0395620080       -0.7862548705       -2.0260368006
  H         0.1750964381       -1.4617729528       -0.9811343788
  H        -1.2260425550       -2.2256689258       -1.4058346787
       6
 i =       27, E =       -34.4566496676
  C        -0.7157019547       -1.4015583743       -1.0706484952
  C        -0.0377797589       -0.0375659918        1.7703881885
  N        -0.0374779156       -0.0359970235        3.5382007094
  H        -0.0414862155       -0.8366858949       -1.9788608922
  H         0.1332075837       -1.5325793404       -0.9540834969
  H        -1.1220797891       -2.3509711355       -1.4383348326
       6
 i =       28, E =       -34.3398604942
  C        -0.8960049312       -1.4082227645       -1.1115212199
  C        -0.0455977209       -0.0348345275        1.8191998528
  N        -0.0229194767       -0.0326093650        3.5686266085
  H        -0.0373500409       -0.7437565211       -1.9644764832
  H        -0.1167924163       -1.5589520005       -0.9506157306
  H        -1.1558574456       -2.3313153988       -1.4608740253
       6
 i =       29, E =       -34.4741670767
  C        -0.7768748368       -1.3184158621       -1.0880042075
  C        -0.0391033765       -0.0369197246        1.6232523488
  N        -0.0344291572       -0.0351705343        3.4269255866
  H        -0.0368094183       -0.7687704200       -2.0110989034
  H         0.0980880410       -1.4795081547       -0.9120032310
  H        -1.2387537670       -2.1937845303       -1.4655974387
       6
 i =       30, E =       -34.5531005394
  C        -0.8076914965       -1.3867692319       -1.1139639933
  C        -0.0353756989       -0.0381223605        1.8286383562
  N        -0.0404401281       -0.0364605908        3.5811885992
  H        -0.0393735543       -0.8610302750       -2.0063246200
  H         0.0387329787       -1.5849273268       -0.8018982602
  H        -1.0870384529       -2.4437845303       -1.5218527165
       6
 i =       31, E =       -30.3390975902
  C        -1.0159567788       -1.4356547960       -1.1494755988
  C        -0.1374528552        0.0002000217        1.8025252139
  N         0.1695438241        0.0108137101        3.6051811447
  H         0.0401922574       -0.8486217865       -2.0065691521
  H        -0.2112670213       -1.6010079774       -0.7759003751
  H        -1.0809005344       -2.3879494353       -1.5061965641
       6
 i =       32, E =       -30.4443494538
  C        -1.0264893832       -1.5133091931       -1.1677095009
  C        -0.1346195850       -0.0007581215        2.0120154994
  N         0.1651877261        0.0097203565        3.7632632466
  H         0.0376955970       -0.9431716354       -1.9979473084
  H        -0.2531510419       -1.7006213468       -0.6952365651
  H        -0.9226764979       -2.6379494353       -1.5495760836
       6
 i =       33, E =       -30.5598203977
  C        -1.0350446083       -1.5953871736       -1.1884643462
  C        -0.1313504986       -0.0017748304        2.2304093824
  N         0.1602802428        0.0084735859        3.9260678245
  H         0.0350579649       -1.0411523502       -1.9819406619
  H        -0.2976149076       -1.8064322520       -0.6146203509
  H        -0.7605308191       -2.8879494353       -1.5912188074
       6
 i =       34, E =       -30.7393548793
  C        -1.0400801652       -1.6733747546       -1.2116310441
  C        -0.1267933998       -0.0033524548        2.4382278492
  N         0.1517973941        0.0066850782        4.0817680872
  H         0.0309271216       -1.1323894973       -1.9643399232
  H        -0.3397426980       -1.9094705668       -0.5525467665
  H        -0.6093401980       -3.1379494353       -1.6266807402
       6
 i =       35, E =       -31.0220740526
  C        -1.0400074496       -1.7516293923       -1.2366601525
  C        -0.1199309421       -0.0056944608        2.6499850475
  N         0.1381166082        0.0039622543        4.2390014010
  H         0.0250349406       -1.2259626099       -1.9449001698
  H        -0.3778972494       -2.0149886324       -0.4917397291
  H        -0.4602766479       -3.3879494353       -1.6601362470
       6
 i =       36, E =       -31.4799541077
  C        -1.0328625000       -1.8313140816       -1.2635508838
  C        -0.1087013789       -0.0095379761        2.8756142223
  N         0.1167834596       -0.0007603628        4.4006699005
  H         0.0161008286       -1.3261279938       -1.9205462473
  H        -0.4112616322       -2.1241023245       -0.4167563462
  H        -0.3141774815       -3.6379494353       -1.6883734203
       6
 i =       37, E =       -32.0866008552
  C        -1.0247909999       -1.9131562382       -1.2920592983
  C        -0.0974543025       -0.0134316664        3.1071316140
  N         0.0940957852       -0.0053763483        4.5672636177
  H         0.0072482544       -1.4303996482       -1.9002291132
  H        -0.4435626962       -2.2346901313       -0.3428839434
  H        -0.1607128598       -3.8879494353       -1.7251789446
       6
 i =       38, E =       -32.2810876078
  C        -1.0096619595       -1.9150180774       -1.2880121802
  C        -0.0975124719       -0.0137596064        3.1094077666
  N         0.0830902793       -0.0062553440        4.5700548539
  H         0.0117539499       -1.4346618711       -1.8988829014
  H        -0.4392140563       -2.2361371045       -0.3507101044
  H         0.0892871402       -3.9001649806       -1.7427196850
       6
 i =       39, E =       -33.9968041062
  C        -0.9490472626       -1.9657978948       -1.3202423801
  C        -0.0434700800       -0.0322504978        3.3594077666
  N         0.0101435962       -0.0335299006        4.6632883383
  H        -0.0271095347       -1.5303442766       -1.7906976626
  H        -0.4362114177       -2.3361451042       -0.1112527544
  H         0.0871098963       -4.0853217544       -1.6106082434
       6
 i =       40, E =       -33.9217584977
  C        -0.9114886577       -2.0073591972       -1.3073851705
  C        -0.0139337350       -0.0425130144        3.5717291340
  N        -0.0357194609       -0.0474840192        4.7779533103
  H        -0.0482146735       -1.6123895436       -1.6840488348
  H        -0.4402853196       -2.3958856115        0.1387472456
  H         0.0843399474       -4.2211763098       -1.5374402504
       6
 i =       41, E =       -34.3897185942
  C        -0.9271376332       -1.9482675615       -1.2898536070
  C        -0.0187234169       -0.0451506619        3.3580015431
  N        -0.0226756721       -0.0524655815        4.8089051877
  H        -0.0411331507       -1.5190695848       -1.7069242414
  H        -0.4144807708       -2.2686308194        0.0855099050
  H        -0.0384473659       -4.0305590793       -1.5714822726
       6
 i =       42, E =       -34.5736490615
  C        -0.9452858101       -1.8723924654       -1.2983436061
  C        -0.0292498836       -0.0446961215        3.1080015431
  N        -0.0071373827       -0.0530217750        4.7515801155
  H        -0.0319365695       -1.4219260186       -1.7549528347
  H        -0.3847660227       -2.1508821839       -0.0400734452
  H        -0.0806044382       -3.7896299923       -1.6714683545
       6
 i =       43, E =       -34.6431148237
  C        -0.9450277748       -1.8498859877       -1.3081724746
  C        -0.0279655086       -0.0446482011        3.0623358898
  N        -0.0127682381       -0.0524812020        4.7335646975
  H        -0.0316658475       -1.4115354713       -1.7488091957
  H        -0.3769060754       -2.1248588597       -0.0344636067
  H        -0.0089774660       -3.7344518631       -1.7264436923
       6
 i =       44, E =       -34.6862274731
  C        -0.9476337851       -1.8265725705       -1.3223769595
  C        -0.0240508195       -0.0446093839        3.0483648095
  N        -0.0189953391       -0.0518764305        4.6838857205
  H        -0.0372290733       -1.4109301370       -1.7429493544
  H        -0.3719487229       -2.1105590691       -0.0227988383
  H        -0.0322086412       -3.6727054337       -1.7932733491
       6
 i =       45, E =       -34.7122748876
  C        -0.9631952590       -1.7451796690       -1.3664870990
  C        -0.0228267785       -0.0437509615        2.9013564674
  N        -0.0259459011       -0.0498173036        4.5478544863
  H        -0.0413705253       -1.3695874734       -1.7700030836
  H        -0.3482923362       -2.0325395149       -0.0589440975
  H        -0.0538078703       -3.4417774888       -1.9835688109
       6
 i =       46, E =       -34.7454222069
  C        -0.9724426270       -1.7174603651       -1.3705503784
  C        -0.0240431644       -0.0432832811        2.8740892099
  N        -0.0314029716       -0.0483488577        4.5002593852
  H        -0.0410870760       -1.3613472802       -1.7758657502
  H        -0.3421325984       -2.0050901674       -0.0435354737
  H        -0.0436940152       -3.3611876083       -2.0622103508
       6
 i =       47, E =       -34.7668235973
  C        -0.9930955538       -1.6739150755       -1.3749039790
  C        -0.0285967129       -0.0416946228        2.8056198149
  N        -0.0348576421       -0.0450653415        4.4337816365
  H        -0.0372654392       -1.3359926466       -1.7869347658
  H        -0.3324989100       -1.9543911958       -0.0380146504
  H        -0.0344321849       -3.2356231356       -2.1666841415
       6
 i =       48, E =       -34.7802787197
  C        -1.0186429541       -1.6287709531       -1.3726787980
  C        -0.0335095123       -0.0395635247        2.7224623436
  N        -0.0362465010       -0.0412204619        4.3745835205
  H        -0.0333094535       -1.2987496279       -1.7828575620
  H        -0.3232228487       -1.8957713791       -0.0379263507
  H        -0.0327124433       -3.1121036094       -2.2526149040
       6
 i =       49, E =       -34.7882019225
  C        -1.0409083944       -1.5988398816       -1.3550874303
  C        -0.0366837299       -0.0379447355        2.6584673546
  N        -0.0358499147       -0.0384704510        4.3503097021
  H        -0.0312902848       -1.2584089584       -1.7545633674
  H        -0.3179316268       -1.8486893962       -0.0392463754
  H        -0.0352760735       -3.0388067776       -2.2756765849
       6
 i =       50, E =       -34.7937133189
  C        -1.0576228242       -1.5830927371       -1.3188925636
  C        -0.0378420032       -0.0371988973        2.6194055948
  N        -0.0350944186       -0.0372539725        4.3550521745
  H        -0.0314151788       -1.2165139762       -1.7042475631
  H        -0.3152344725       -1.8156360433       -0.0399790656
  H        -0.0385372892       -3.0064285487       -2.2402844000
       6
 i =       51, E =       -34.7998400836
  C        -1.0740030507       -1.5724461151       -1.2474470025
  C        -0.0378247910       -0.0370213953        2.5911522587
  N        -0.0344945400       -0.0369924357        4.3796593815
  H        -0.0330246737       -1.1573759027       -1.6147785141
  H        -0.3120551905       -1.7854652323       -0.0398031139
  H        -0.0413876982       -2.9852761922       -2.1416504583
       6
 i =       52, E =       -34.8059978512
  C        -1.0867941842       -1.5663021229       -1.1369034845
  C        -0.0368600927       -0.0373650698        2.5790872158
  N        -0.0345533261       -0.0375976629        4.4149334608
  H        -0.0353951201       -1.0830095565       -1.4866665984
  H        -0.3062785364       -1.7649663721       -0.0384022614
  H        -0.0425832484       -2.9620363738       -1.9803131710
       6
 i =       53, E =       -34.8101214704
  C        -1.0864691592       -1.5683012947       -1.0513474167
  C        -0.0357459215       -0.0377593127        2.5906981401
  N        -0.0354527977       -0.0384225646        4.4330869091
  H        -0.0365879153       -1.0363959565       -1.3918668825
  H        -0.2995029074       -1.7717626235       -0.0364107471
  H        -0.0415244643       -2.9433725523       -1.8418423741
       6
 i =       54, E =       -34.8145365481
  C        -1.0715619031       -1.5803308791       -1.0225480742
  C        -0.0348703545       -0.0379068794        2.6211127039
  N        -0.0369350284       -0.0390279154        4.4258529639
  H        -0.0363203517       -1.0314088501       -1.3567061569
  H        -0.2932365365       -1.8076527836       -0.0346048727
  H        -0.0390975105       -2.9415841232       -1.7532279054
       6
 i =       55, E =       -34.8187061916
  C        -1.0430387426       -1.5955754285       -1.0217937158
  C        -0.0350342718       -0.0378594965        2.6535529501
  N        -0.0383074952       -0.0388809415        4.3906141211
  H        -0.0347507223       -1.0428408071       -1.3469013476
  H        -0.2815511604       -1.8592891470       -0.0339407011
  H        -0.0365248231       -2.9227985706       -1.6759195047
       6
 i =       56, E =       -34.8222318195
  C        -1.0216411442       -1.5925098234       -1.0018664513
  C        -0.0360492812       -0.0375099456        2.6392086702
  N        -0.0387290328       -0.0380318317        4.3502188209
  H        -0.0331248799       -1.0236710824       -1.3146876206
  H        -0.2622857272       -1.8713722504       -0.0345225135
  H        -0.0361679284       -2.8429587097       -1.6078013299
       6
 i =       57, E =       -34.8389551649
  C        -0.9575153196       -1.5807732176       -0.9469461440
  C        -0.0389175688       -0.0364029614        2.5866253068
  N        -0.0400926676       -0.0355619250        4.2266860523
  H        -0.0282442929       -0.9655778785       -1.2221141086
  H        -0.2028440259       -1.9006219410       -0.0361961717
  H        -0.0352410036       -2.5929587097       -1.4179314595
       6
 i =       58, E =       -34.8904973118
  C        -0.8759270102       -1.6000426052       -0.9523111216
  C        -0.0425631410       -0.0350184370        2.5678141753
  N        -0.0417843508       -0.0326190202        4.1170882647
  H        -0.0216102993       -0.9613683969       -1.2000229108
  H        -0.1324721053       -1.9501848633       -0.0399033648
  H        -0.0325617915       -2.3429587097       -1.2772837837
       6
 i =       59, E =       -34.9195951324
  C        -0.8215381668       -1.6401959946       -0.9062712967
  C        -0.0466225877       -0.0339884464        2.5466202474
  N        -0.0438210458       -0.0295875392        4.0818988375
  H        -0.0157481642       -0.9397014119       -1.1511720369
  H        -0.0542314794       -1.9619864058       -0.0461007066
  H        -0.0249282400       -2.0929587097       -1.1508072412
       6
 i =       60, E =       -34.9312440234
  C        -0.9202142015       -1.5387670371       -0.7934800357
  C        -0.0467215669       -0.0344482433        2.3616825073
  N        -0.0432427931       -0.0288168822        4.0863921967
  H        -0.0221291696       -0.7892911181       -1.0092132410
  H        -0.0785038024       -1.7693293106       -0.0460984513
  H        -0.0210003159       -2.0380441033       -1.3389710877
       6
 i =       61, E =       -34.9619809599
  C        -0.9159128126       -1.4954113199       -0.9388772683
  C        -0.0470388804       -0.0333196350        2.2594143049
  N        -0.0433587859       -0.0278330716        3.9679588493
  H        -0.0224702546       -0.8149077746       -1.1054032402
  H        -0.0878053964       -1.7321762350       -0.0478735042
  H        -0.0226547981       -2.0252406286       -1.5889710877
       6
 i =       62, E =       -35.0020713757
  C        -0.8677080585       -1.5264804035       -0.9709543315
  C        -0.0448151717       -0.0334502516        2.2354631524
  N        -0.0422787632       -0.0301965555        3.9254872067
  H        -0.0231163738       -0.8120712100       -1.0874973106
  H        -0.0625724251       -1.7603654547       -0.0462248312
  H        -0.0279051603       -2.0131883239       -1.5510383597
       6
 i =       63, E =       -35.0275890352
  C        -0.8318500060       -1.5198699050       -1.0124577262
  C        -0.0411478435       -0.0351194839        2.0951463324
  N        -0.0400856085       -0.0334324540        3.8248786020
  H        -0.0266533924       -0.7471486692       -1.0280331481
  H        -0.0382768542       -1.7212715902       -0.0425141031
  H        -0.0350523779       -1.9697404035       -1.6557058033
       6
 i =       64, E =       -35.0355696118
  C        -0.8364701935       -1.5132211272       -1.0277033663
  C        -0.0389248674       -0.0360940222        2.0340590532
  N        -0.0386309485       -0.0354031966        3.8033989516
  H        -0.0294910243       -0.7105653487       -1.0057940154
  H        -0.0431870163       -1.7036825515       -0.0387323156
  H        -0.0379421019       -2.0126139504       -1.6949756724
       6
 i =       65, E =       -35.0402973608
  C        -0.8537136097       -1.5102200898       -1.0401254157
  C        -0.0384444424       -0.0368111335        1.9783099004
  N        -0.0382933499       -0.0357097115        3.7950104263
  H        -0.0316857854       -0.6779852756       -1.0167322850
  H        -0.0426034306       -1.6864167701       -0.0364574991
  H        -0.0353589190       -2.0381127436       -1.7034060407
       6
 i =       66, E =       -35.0437796377
  C        -0.8703297427       -1.5314692792       -1.0558670072
  C        -0.0379067944       -0.0374420902        1.9797718565
  N        -0.0379740557       -0.0364001016        3.8245737903
  H        -0.0342009168       -0.6750381913       -1.0811439729
  H        -0.0452039189       -1.7078866161       -0.0341997344
  H        -0.0335857718       -2.1144025054       -1.6361480784
       6
 i =       67, E =       -35.0467965979
  C        -0.8898978406       -1.5492595829       -1.0744229280
  C        -0.0379624915       -0.0377579420        1.9889488335
  N        -0.0381761780       -0.0364520262        3.8487120495
  H        -0.0362155023       -0.6827190031       -1.1893790735
  H        -0.0437432682       -1.7242414479       -0.0337503013
  H        -0.0324261387       -2.1578240832       -1.5950219013
       6
 i =       68, E =       -35.0494946853
  C        -0.9067272462       -1.5730032935       -1.0978110254
  C        -0.0377709478       -0.0376323842        2.0259095478
  N        -0.0380016147       -0.0366244381        3.8772786661
  H        -0.0370656570       -0.7088361521       -1.3344085918
  H        -0.0429156596       -1.7496599997       -0.0345399405
  H        -0.0330841240       -2.2059984798       -1.5490654718
       6
 i =       69, E =       -35.0509429310
  C        -0.9144067393       -1.5834997312       -1.1151084929
  C        -0.0375569150       -0.0373164062        2.0566855218
  N        -0.0377429224       -0.0366153438        3.8836231192
  H        -0.0367378731       -0.7319117554       -1.4329864345
  H        -0.0417991211       -1.7565101800       -0.0361585916
  H        -0.0343784119       -2.2220213325       -1.5372430168
       6
 i =       70, E =       -35.0516838669
  C        -0.9165537767       -1.5828333222       -1.1256261783
  C        -0.0373408033       -0.0370960871        2.0692995933
  N        -0.0374746730       -0.0366740510        3.8736563091
  H        -0.0363623211       -0.7413768884       -1.4705861791
  H        -0.0414554691       -1.7457519087       -0.0372767630
  H        -0.0352291879       -2.2248921824       -1.5415545382
       6
 i =       71, E =       -35.0524615145
  C        -0.9195347553       -1.5743100064       -1.1372104637
  C        -0.0371213734       -0.0369978636        2.0687530971
  N        -0.0371846826       -0.0368077951        3.8496662342
  H        -0.0361754526       -0.7407897698       -1.4858561493
  H        -0.0411338588       -1.7151741238       -0.0382069260
  H        -0.0357766891       -2.2259514703       -1.5514416819
       6
 i =       72, E =       -35.0532217928
  C        -0.9254799499       -1.5590177795       -1.1483470721
  C        -0.0370065884       -0.0370929056        2.0541443095
  N        -0.0369687431       -0.0369898766        3.8180657106
  H        -0.0362920572       -0.7281008922       -1.4792267550
  H        -0.0408632672       -1.6667922502       -0.0386249074
  H        -0.0359021331       -2.2303035837       -1.5565110851
       6
 i =       73, E =       -35.0537295043
  C        -0.9328676581       -1.5438195541       -1.1535923613
  C        -0.0371023973       -0.0373242171        2.0368227952
  N        -0.0369494492       -0.0370896360        3.7977452821
  H        -0.0365949954       -0.7110718361       -1.4611773456
  H        -0.0406710260       -1.6222253445       -0.0383746453
  H        -0.0356854757       -2.2374686997       -1.5480404994
       6
 i =       74, E =       -35.0540242773
  C        -0.9387046405       -1.5332370051       -1.1528114039
  C        -0.0372921729       -0.0375136828        2.0307609956
  N        -0.0370384451       -0.0370839090        3.7957353951
  H        -0.0368332078       -0.7008597475       -1.4505020202
  H        -0.0405586665       -1.5946832809       -0.0379048822
  H        -0.0355070795       -2.2436145888       -1.5301025105
       6
 i =       75, E =       -35.0543857491
  C        -0.9448396706       -1.5196750829       -1.1481133812
  C        -0.0375230540       -0.0376786568        2.0352156137
  N        -0.0371434147       -0.0370464370        3.8056623832
  H        -0.0370301185       -0.6943225127       -1.4468322612
  H        -0.0403731829       -1.5642678458       -0.0373198547
  H        -0.0354594232       -2.2493333998       -1.4998456216
       6
 i =       76, E =       -35.0550638802
  C        -0.9535298463       -1.4914666251       -1.1364237313
  C        -0.0378101095       -0.0378521465        2.0586782657
  N        -0.0372342387       -0.0370121642        3.8359328225
  H        -0.0372235125       -0.6905448088       -1.4547218798
  H        -0.0399410338       -1.5077247299       -0.0364519090
  H        -0.0356544514       -2.2545391437       -1.4402661180
       6
 i =       77, E =       -35.0561452434
  C        -0.9630769151       -1.4399866021       -1.1165855474
  C        -0.0380095400       -0.0379503848        2.1115062260
  N        -0.0372132432       -0.0370424639        3.8938518897
  H        -0.0372954501       -0.6936689124       -1.4872491673
  H        -0.0391416962       -1.4122754085       -0.0355099805
  H        -0.0362698723       -2.2530196083       -1.3490711136
       6
 i =       78, E =       -35.0576097666
  C        -0.9693726340       -1.3626023838       -1.0922769021
  C        -0.0379615712       -0.0378723481        2.1949846811
  N        -0.0370173198       -0.0371678174        3.9768452965
  H        -0.0370813681       -0.7074100845       -1.5558368193
  H        -0.0380070079       -1.2769227116       -0.0349641272
  H        -0.0372770329       -2.2364168031       -1.2415392238
       6
 i =       79, E =       -35.0591027727
  C        -0.9648182650       -1.2807706022       -1.0730611091
  C        -0.0376527769       -0.0375715216        2.2850064762
  N        -0.0367610096       -0.0372839463        4.0596592073
  H        -0.0364659337       -0.7314413367       -1.6414350116
  H        -0.0370244234       -1.1447533570       -0.0353549416
  H        -0.0381135541       -2.1993727045       -1.1654810367
       6
 i =       80, E =       -35.0601875818
  C        -0.9473921956       -1.2500912538       -1.0735627873
  C        -0.0372236805       -0.0371994187        2.3290411621
  N        -0.0366056039       -0.0373386042        4.0952734011
  H        -0.0358278604       -0.7547702675       -1.6896413936
  H        -0.0371094736       -1.1078287815       -0.0364196514
  H        -0.0380419382       -2.1673201323       -1.1694002548
       6
 i =       81, E =       -35.0607494510
  C        -0.9365196469       -1.2439439702       -1.0901730524
  C        -0.0369679146       -0.0370730734        2.3475645184
  N        -0.0365116272       -0.0374509961        4.1084537233
  H        -0.0357515865       -0.7672577236       -1.7386411859
  H        -0.0375485977       -1.0922414735       -0.0370447176
  H        -0.0377264182       -2.1687988256       -1.1699634843
       6
 i =       82, E =       -35.0612107170
  C        -0.9222770100       -1.2430296313       -1.1066177501
  C        -0.0371659682       -0.0369593641        2.3319592629
  N        -0.0368755618       -0.0371462869        4.0960963094
  H        -0.0353243253       -0.7630577341       -1.7326382532
  H        -0.0372941793       -1.0823964044       -0.0375866676
  H        -0.0372299590       -2.1540459968       -1.2029151479
       6
 i =       83, E =       -35.0616710715
  C        -0.9212267841       -1.2303309168       -1.1225779147
  C        -0.0375242308       -0.0370057901        2.3318288965
  N        -0.0371457766       -0.0369062565        4.1018132277
  H        -0.0351052721       -0.7545443387       -1.7634646208
  H        -0.0373602431       -1.0300558130       -0.0376347530
  H        -0.0370869168       -2.1621601152       -1.1840423763
       6
 i =       84, E =       -35.0619173027
  C        -0.9229843985       -1.2478392192       -1.1294438581
  C        -0.0378544009       -0.0370627420        2.3093906276
  N        -0.0373472602       -0.0366719480        4.0884220809
  H        -0.0348890861       -0.7406270458       -1.7490524674
  H        -0.0378183828       -1.0342100118       -0.0374593753
  H        -0.0370000886       -2.1745781190       -1.1898958301
       6
 i =       85, E =       -35.0620703931
  C        -0.9234562287       -1.2464972472       -1.1259231879
  C        -0.0379749716       -0.0370620746        2.3084039214
  N        -0.0374027469       -0.0365615056        4.0915136757
  H        -0.0347095311       -0.7322995922       -1.7435207163
  H        -0.0377026190       -1.0093188354       -0.0374180650
  H        -0.0371487275       -2.1716513808       -1.1838620232
       6
 i =       86, E =       -35.0622948576
  C        -0.9220081955       -1.2528495948       -1.1153320985
  C        -0.0379207536       -0.0370322905        2.3191735555
  N        -0.0373557814       -0.0365323930        4.1047422990
  H        -0.0345994412       -0.7258678393       -1.7376733325
  H        -0.0378942267       -0.9805356063       -0.0374355728
  H        -0.0371927695       -2.1682653648       -1.1722305812
       6
 i =       87, E =       -35.0624409522
  C        -0.9194110310       -1.2575984501       -1.1051757767
  C        -0.0377251521       -0.0370047118        2.3412800621
  N        -0.0372828165       -0.0366049454        4.1232165086
  H        -0.0347408176       -0.7287082847       -1.7415406256
  H        -0.0380054816       -0.9566801887       -0.0375398671
  H        -0.0370284765       -2.1636838529       -1.1588298934
       6
 i =       88, E =       -35.0625216954
  C        -0.9177175127       -1.2622403715       -1.1009853600
  C        -0.0375593209       -0.0369958858        2.3605050721
  N        -0.0372432658       -0.0366977065        4.1370699211
  H        -0.0349796612       -0.7367032425       -1.7484130551
  H        -0.0381147479       -0.9474568839       -0.0375932993
  H        -0.0367759164       -2.1624529246       -1.1496365008
       6
 i =       89, E =       -35.0625914619
  C        -0.9171933850       -1.2652747550       -1.1005041213
  C        -0.0374646142       -0.0370009893        2.3773822003
  N        -0.0372374733       -0.0367714643        4.1495396996
  H        -0.0352054903       -0.7467250468       -1.7554462458
  H        -0.0381665166       -0.9404632097       -0.0375744752
  H        -0.0365516308       -2.1621621437       -1.1411699954
       6
 i =       90, E =       -35.0626947316
  C        -0.9179446548       -1.2691074093       -1.1026227637
  C        -0.0374120599       -0.0370206172        2.3989005409
  N        -0.0372491177       -0.0368458887        4.1679023492
  H        -0.0354406820       -0.7622092925       -1.7635839537
  H        -0.0382352662       -0.9297753142       -0.0374695363
  H        -0.0363398749       -2.1620779935       -1.1285343943
       6
 i =       91, E =       -35.0628094719
  C        -0.9203760317       -1.2715384633       -1.1065561076
  C        -0.0374295498       -0.0370494763        2.4239544285
  N        -0.0372623515       -0.0368949459        4.1937053024
  H        -0.0355451587       -0.7812767229       -1.7722000177
  H        -0.0383449669       -0.9105008883       -0.0373091002
  H        -0.0362881198       -2.1606563388       -1.1095716640
       6
 i =       92, E =       -35.0628670364
  C        -0.9229801519       -1.2726123904       -1.1100914435
  C        -0.0374937070       -0.0370651225        2.4326100954
  N        -0.0372569024       -0.0368890295        4.2067118443
  H        -0.0354399899       -0.7902273615       -1.7741260215
  H        -0.0384323206       -0.8997150807       -0.0372621508
  H        -0.0364595193       -2.1585393239       -1.0995438191
       6
 i =       93, E =       -35.0628894270
  C        -0.9244206376       -1.2711939215       -1.1121272383
  C        -0.0375354470       -0.0370633359        2.4292243100
  N        -0.0372377119       -0.0368700850        4.2067983238
  H        -0.0353085961       -0.7895549439       -1.7735958359
  H        -0.0384641041       -0.8952694052       -0.0373208723
  H        -0.0366470284       -2.1561475388       -1.0973251801
       6
 i =       94, E =       -35.0629070790
  C        -0.9253002338       -1.2694354794       -1.1137030451
  C        -0.0375523123       -0.0370593381        2.4209593001
  N        -0.0372134120       -0.0368583187        4.2010406734
  H        -0.0352137315       -0.7853573868       -1.7723182245
  H        -0.0385084540       -0.8945412536       -0.0374047932
  H        -0.0367840169       -2.1528587776       -1.0981469673
       6
 i =       95, E =       -35.0629309652
  C        -0.9259633366       -1.2657886916       -1.1155283724
  C        -0.0375441339       -0.0370545674        2.4086134648
  N        -0.0371792902       -0.0368602957        4.1906144058
  H        -0.0351577295       -0.7782164031       -1.7720750275
  H        -0.0385894186       -0.8932185448       -0.0374949099
  H        -0.0368698050       -2.1463642384       -1.0986318711
       6
 i =       96, E =       -35.0629569889
  C        -0.9261651135       -1.2618912840       -1.1173041317
  C        -0.0375018066       -0.0370561877        2.3951975018
  N        -0.0371484719       -0.0368855029        4.1774157285
  H        -0.0351991857       -0.7705755367       -1.7730549841
  H        -0.0387179109       -0.8936600400       -0.0375160143
  H        -0.0368189690       -2.1371487699       -1.0981603096
       6
 i =       97, E =       -35.0629718845
  C        -0.9257637715       -1.2589121731       -1.1179730722
  C        -0.0374521088       -0.0370618347        2.3903285338
  N        -0.0371417730       -0.0369201617        4.1706513389
  H        -0.0353208478       -0.7675943775       -1.7760924711
  H        -0.0388079634       -0.8926674568       -0.0374278023
  H        -0.0366492300       -2.1300773127       -1.0946431571
       6
 i =       98, E =       -35.0629752738
  C        -0.9253522605       -1.2590772433       -1.1175849387
  C        -0.0374356395       -0.0370673894        2.3926755355
  N        -0.0371538722       -0.0369339902        4.1713853570
  H        -0.0353989386       -0.7691613195       -1.7775174831
  H        -0.0388264596       -0.8930778299       -0.0373324007
  H        -0.0365342226       -2.1288659847       -1.0922111660
       6
 i =       99, E =       -35.0629756201
  C        -0.9252053909       -1.2590556445       -1.1172167760
  C        -0.0374386250       -0.0370676289        2.3947594218
  N        -0.0371611787       -0.0369331454        4.1730151409
  H        -0.0354127271       -0.7703311586       -1.7780473159
  H        -0.0388123547       -0.8922247278       -0.0372999626
  H        -0.0365124199       -2.1291771614       -1.0909012847
       6
 i =      100, E =       -35.0629757296
  C        -0.9251690830       -1.2593552806       -1.1170870452
  C        -0.0374424964       -0.0370679958        2.3950050367
  N        -0.0371642726       -0.0369307340        4.1732057208
  H        -0.0354135839       -0.7707191514       -1.7778701284
  H        -0.0388067171       -0.8926146918       -0.0372902093
  H        -0.0365107401       -2.1294641204       -1.0907617355
       6
 i =      101, E =       -35.0629759913
  C        -0.9251152629       -1.2595941746       -1.1168692415
  C        -0.0374509513       -0.0370678360        2.3949257586
  N        -0.0371690027       -0.0369251328        4.1731027984
  H        -0.0354114522       -0.7712788161       -1.7777186637
  H        -0.0387938711       -0.8927255237       -0.0372779150
  H        -0.0365141840       -2.1298512523       -1.0901864185
       6
 i =      102, E =       -35.0629162385
  C        -0.9251152629       -1.2595941746       -1.1168692415
  C        -0.0374509513       -0.0370678360        2.3949257586
  N        -0.0371690027       -0.0369251328        4.1731027984
  H        -0.0354114522       -0.7712788161       -1.7777186637
  H        -0.0387938711       -0.8927255237       -0.0372779150
  H        -0.0365141840       -2.1298512523       -1.0901864185
