63
2c_B3LYP.log
H        4.498426    7.445244    6.042948
C        6.344245    6.312376    6.703684
N        7.149956    7.406007    6.750407
B        4.789479    6.343044    6.318079
H        4.680346    5.615411    5.393162
C        7.212983    5.049794    7.045467
C        6.856779    4.514746    8.478433
H        7.530073    3.680759    8.730153
H        5.820712    4.150293    8.502323
H        6.970288    5.298826    9.241560
C        6.680289    8.797923    6.421121
C        6.140149    9.635168    7.444885
C        5.836901    9.145231    8.888855
H        6.176852    8.099165    8.973644
C        4.295976    9.183096    9.176653
H        4.112544    8.794983   10.190655
H        3.707321    8.577729    8.456522
H        3.931404   10.220445    9.141077
C        5.792408   10.962011    7.093937
H        5.380315   11.624410    7.865380
C        5.942734   11.436267    5.781541
H        5.665170   12.470151    5.535309
C        6.408829   10.574645    4.774770
H        6.474481   10.934348    3.740493
C        6.779098    9.241553    5.064896
C        7.167374    8.294389    3.894211
H        7.545349    7.352529    4.326277
C        5.893743    7.946243    3.050851
H        6.160184    7.242221    2.247430
H        5.472048    8.854370    2.594826
H        5.129411    7.481934    3.692342
C        8.633510    7.129760    7.140890
C        6.586334   10.004684    9.963865
H        6.211778   11.038982    9.961342
H        6.413230    9.580318   10.964716
H        7.670554   10.031904    9.780770
C        8.279589    8.900724    2.975712
H        8.580900    8.158563    2.220523
H        7.909689    9.792029    2.448271
H        9.168062    9.187251    3.557750
C        9.632691    7.869067    6.195249
H        9.550382    7.502342    5.163733
H        9.451828    8.954161    6.209695
H       10.656254    7.679556    6.552646
C        8.902214    7.587252    8.613657
H        9.928192    7.300286    8.889827
H        8.811512    8.678940    8.698525
H        8.203725    7.112320    9.316448
C        6.966704    3.912582    5.998206
H        7.619767    3.054979    6.224309
H        5.918041    3.584422    6.035297
H        7.186254    4.266021    4.979559
C        3.865424    5.785085    7.578151
H        3.763034    4.686665    7.582572
H        4.276552    6.073854    8.563467
C        2.445158    6.366558    7.490849
C        1.312619    5.626263    7.267866
F        2.332587    7.745863    7.602565
F        0.041399    6.150527    7.154080
F        1.319397    4.252872    7.145492
C        8.699572    5.569611    6.984022
H        9.323326    5.120426    7.772178
H        9.142707    5.318458    6.006893
63
2c_Int_1_B3LYP.log
N        7.116570    7.370294    6.701422
C        7.231143    4.987014    7.179990
C        7.089490    4.104261    8.464081
H        7.783068    3.250302    8.416837
H        6.065716    3.710196    8.555644
H        7.319083    4.688733    9.367717
C        6.518000    8.701867    6.446529
C        5.923614    9.557470    7.439669
C        5.907664    9.256257    8.967738
H        6.408540    8.292967    9.139679
C        4.456078    9.150367    9.545230
H        4.507638    9.046237   10.640102
H        3.916465    8.273114    9.144689
H        3.877655   10.057679    9.318297
C        5.332357   10.779141    7.033419
H        4.882119   11.428718    7.794324
C        5.313861   11.184692    5.691779
H        4.852000   12.139848    5.408531
C        5.887231   10.355041    4.715973
H        5.866855   10.660548    3.662132
C        6.477180    9.122129    5.068365
C        7.052334    8.221325    3.942629
H        7.443389    7.323186    4.454732
C        5.940076    7.779216    2.934013
H        6.365698    7.098421    2.180343
H        5.516063    8.649726    2.411001
H        5.125682    7.255853    3.455661
C        8.526830    7.180200    7.226792
C        6.701171   10.358339    9.752125
H        6.179025   11.325201    9.700520
H        6.793605   10.072761   10.811461
H        7.711529   10.492727    9.337394
C        8.210392    8.931021    3.164478
H        8.662859    8.233598    2.442320
H        7.827985    9.799852    2.607681
H        8.995205    9.280901    3.850266
C        9.568243    7.955089    6.352373
H        9.535735    7.610948    5.310343
H        9.361166    9.035724    6.377348
H       10.581975    7.786103    6.746061
C        8.786790    7.571255    8.734089
H        9.812571    7.278502    9.005236
H        8.690450    8.654600    8.883190
H        8.095246    7.051470    9.412091
C        6.954433    4.100162    5.915920
H        7.707134    3.299472    5.844538
H        5.961310    3.626115    5.970119
H        7.008212    4.707480    4.999807
C        3.703631    5.185684    7.041776
H        3.128778    4.588098    6.316127
H        3.918065    4.577721    7.934295
C        2.860246    6.416472    7.480488
C        2.102412    7.164071    6.602983
F        2.920689    6.778474    8.814503
F        1.359316    8.257778    6.967926
F        1.986112    6.864135    5.270398
C        8.678707    5.618574    7.068276
H        9.355154    5.203610    7.832594
H        9.105245    5.392341    6.078261
C        6.250968    6.262334    7.252919
H        6.016945    6.409365    8.332769
B        4.920272    5.980624    6.430530
H        4.792022    6.400906    5.343913
73
2c_Int_2_B3LYP.log
N        1.709181    0.250515    0.289134
C        1.559178   -2.077212    0.803096
C        1.060555   -3.208867    1.760812
H        1.811844   -4.012401    1.818011
H        0.121198   -3.651808    1.398788
H        0.894794   -2.818393    2.776445
C        1.338566    1.676973    0.085462
C        0.804755    2.577419    1.079070
C        0.482158    2.190769    2.555072
H        0.815669    1.158283    2.730972
C       -1.060503    2.243109    2.821705
H       -1.275806    1.915750    3.850834
H       -1.594824    1.583821    2.122841
H       -1.443391    3.266978    2.697572
C        0.505983    3.913507    0.714625
H        0.098923    4.590109    1.476066
C        0.717569    4.399059   -0.582831
H        0.485007    5.443248   -0.829673
C        1.210717    3.526686   -1.563841
H        1.353104    3.887572   -2.590339
C        1.509364    2.182367   -1.255378
C        1.959568    1.245908   -2.409071
H        2.173789    0.273368   -1.932288
C        0.804768    1.041777   -3.445271
H        1.118974    0.335572   -4.229958
H        0.533698    1.994054   -3.926090
H       -0.089477    0.638205   -2.951065
C        3.095261   -0.054007    0.874618
C        1.223451    3.113171    3.581761
H        0.867636    4.151247    3.509209
H        1.032938    2.757133    4.606175
H        2.309114    3.106691    3.408237
C        3.232576    1.766721   -3.153978
H        3.565857    1.023585   -3.895156
H        3.016655    2.706054   -3.685159
H        4.058446    1.950718   -2.452609
C        4.230118    0.173458   -0.185479
H        4.059258   -0.431077   -1.086761
H        4.283470    1.233706   -0.470831
H        5.199913   -0.114976    0.248429
C        3.490583    0.783436    2.147949
H        4.500151    0.491296    2.475344
H        3.499641    1.858569    1.916863
H        2.796477    0.602262    2.979263
C        1.643650   -2.637718   -0.654700
H        2.369892   -3.464281   -0.703153
H        0.664643   -3.011874   -0.985787
H        1.965169   -1.845725   -1.346119
C       -1.894141   -1.420982    1.322043
H       -1.589793   -2.459132    1.528514
H       -1.896988   -0.890857    2.292177
C       -3.336711   -1.500887    0.805653
C       -4.016983   -2.673650    0.578784
F       -3.990788   -0.307386    0.489341
F       -5.296188   -2.747257    0.077720
F       -3.488864   -3.913583    0.846391
C        2.984129   -1.584129    1.258652
H        3.082557   -1.698114    2.350378
H        3.785942   -2.173372    0.785839
C        0.711745   -0.735144    0.907304
H        0.628496   -0.555602    2.004095
B       -0.823233   -0.629808    0.341872
H       -1.150446    0.485257    0.166575
C       -1.821865   -1.055959   -1.946100
C       -1.904022   -1.994188   -3.170792
H       -2.930724   -2.387776   -3.262736
H       -1.673634   -1.422699   -4.086116
H       -1.193066   -2.826922   -3.064318
C       -2.747972    0.164294   -1.882796
H       -3.382235    0.092227   -0.956341
H       -2.144866    1.083578   -1.795479
H       -3.367932    0.205271   -2.788825
O       -0.949252   -1.375332   -1.041600
73
2c_Prod_A_B3LYP.log
N        6.929182    7.440194    6.947432
C        6.585633    5.405585    8.181962
C        6.033132    4.774977    9.500774
H        6.466765    3.777538    9.671984
H        4.937381    4.685729    9.426688
H        6.271141    5.412733   10.365507
C        6.685691    8.818684    6.449994
C        6.498406    9.990641    7.267551
C        6.499089    9.987253    8.826067
H        6.822405    8.996166    9.175396
C        5.055724   10.238098    9.380178
H        5.060448   10.196023   10.480570
H        4.359720    9.474661    9.002267
H        4.687543   11.228095    9.071996
C        6.251784   11.237369    6.642784
H        6.104659   12.124990    7.270286
C        6.191210   11.371006    5.248390
H        6.006973   12.353205    4.793517
C        6.346205   10.231907    4.444685
H        6.269531   10.321402    3.353616
C        6.577601    8.964494    5.021342
C        6.641048    7.723301    4.092099
H        6.882285    6.872352    4.753009
C        5.246240    7.451585    3.434627
H        5.305642    6.575712    2.769379
H        4.914077    8.315880    2.840024
H        4.494795    7.247637    4.212422
C        8.351676    7.028552    7.355449
C        7.493058   11.041019    9.420670
H        7.176425   12.066537    9.181377
H        7.528472   10.941229   10.516686
H        8.508061   10.890122    9.024623
C        7.737641    7.856717    2.985657
H        7.812457    6.919071    2.413091
H        7.490850    8.667660    2.283778
H        8.721488    8.072124    3.427723
C        9.189934    6.619505    6.088955
H        8.691300    5.818860    5.525355
H        9.331263    7.484965    5.425980
H       10.182116    6.259635    6.402220
C        9.188406    8.123557    8.115981
H       10.209252    7.747218    8.283102
H        9.252770    9.045797    7.519659
H        8.749211    8.361541    9.093476
C        6.367006    4.408118    6.996171
H        6.993522    3.513795    7.136859
H        5.316403    4.080780    6.930411
H        6.646346    4.880344    6.043156
O        3.517939    6.055951    8.237973
C        1.594938    4.549918    8.068229
H        2.284116    3.693880    8.012347
H        1.330357    4.727141    9.121148
H        0.678549    4.316148    7.505314
C        2.788706    5.600215    5.947746
C        2.895588    4.112685    5.440072
C        2.337488    3.714569    4.280079
H        1.804769    4.439516    3.655983
H        2.400932    2.677463    3.934534
F        3.586795    3.279798    6.284014
F        2.157592    6.401659    5.020301
F        4.202703    6.093802    5.998267
C        8.109967    5.778069    8.296113
H        8.341791    6.053590    9.337939
H        8.762811    4.936068    8.015771
C        5.936082    6.823012    7.921922
H        5.964152    7.335312    8.911135
C        2.284879    5.836493    7.496981
C        1.280706    7.048919    7.522506
H        0.969911    7.227806    8.562320
H        1.752981    7.961085    7.131559
H        0.389072    6.818636    6.919792
B        4.388127    6.891465    7.446464
H        4.002639    7.959227    7.110340
73
2c_Prod_B_B3LYP.log
N        6.592992    7.335502    6.351579
C        6.563944    5.157545    7.621167
C        6.081030    4.882654    9.087668
H        6.737833    4.143992    9.573279
H        5.056184    4.480309    9.085170
H        6.089414    5.801778    9.690755
C        6.252936    8.764004    6.499885
C        6.063425    9.442203    7.753901
C        6.186014    8.729713    9.128667
H        6.568328    7.713598    8.948102
C        4.781885    8.617056    9.815690
H        4.859760    8.027740   10.742510
H        4.051986    8.131088    9.142620
H        4.403231    9.617093   10.074841
C        5.729909   10.817009    7.755493
H        5.581169   11.327801    8.715123
C        5.597586   11.545114    6.563180
H        5.349717   12.614428    6.593137
C        5.773286   10.890907    5.333983
H        5.653970   11.450545    4.397450
C        6.081846    9.514173    5.284534
C        6.193558    8.806916    3.910134
H        6.333384    7.735563    4.145036
C        4.883549    8.983777    3.070357
H        4.914230    8.331664    2.183579
H        4.784954   10.022767    2.721472
H        3.985560    8.737431    3.665765
C        8.035999    6.859731    6.454014
C        7.200471    9.448402   10.080035
H        6.853087   10.458626   10.341352
H        7.310685    8.871832   11.011692
H        8.190293    9.535099    9.606469
C        7.430341    9.312843    3.096479
H        7.516809    8.758133    2.148975
H        7.330089   10.383452    2.860811
H        8.360399    9.171664    3.667571
C        8.461398    6.184970    5.092820
H        7.656584    5.525344    4.735988
H        8.641579    6.953744    4.328206
H        9.384946    5.599981    5.222681
C        9.041230    8.015087    6.775848
H       10.062330    7.606217    6.821211
H        9.009379    8.785612    5.991461
H        8.809104    8.486284    7.741059
C        6.558366    3.779818    6.871888
H        7.266624    3.090277    7.356618
H        5.557093    3.323530    6.913189
H        6.840479    3.894078    5.817000
C        3.111915    6.068323    5.794967
H        2.631592    6.152429    4.806172
H        2.636192    5.207171    6.303920
C        2.750688    7.341694    6.590577
C        2.396095    8.519994    5.986428
F        2.832358    7.264506    7.971906
F        2.074043    9.682717    6.642211
F        2.320264    8.650123    4.612515
C        8.008136    5.788709    7.611904
H        8.201567    6.291085    8.573887
H        8.784937    5.020460    7.469769
C        5.649384    6.273986    6.924738
H        5.017673    6.737789    7.704698
B        4.701551    5.806881    5.702696
H        3.762097    5.523594    3.212359
C        4.603489    4.826709    3.419681
C        5.617471    4.888839    2.233450
H        6.455764    4.198625    2.410306
H        5.112309    4.604283    1.297884
H        6.014165    5.909660    2.127276
C        4.036990    3.383616    3.623708
H        3.526570    3.054019    2.705893
H        4.854113    2.681221    3.846531
H        3.314719    3.365381    4.453763
O        5.336750    5.256082    4.635968
63
2c_TS_1_B3LYP.log
H        4.419240    7.427005    5.784767
C        6.237995    6.336450    6.656308
N        7.125475    7.471511    6.685945
B        4.775906    6.413722    6.247988
H        5.985839    5.967118    5.439857
C        7.000107    5.152366    7.365039
C        6.526941    5.063331    8.857114
H        7.030423    4.224141    9.361031
H        5.429897    4.915138    8.896462
H        6.772315    5.988295    9.398131
C        6.679504    8.838580    6.357747
C        6.120301    9.676457    7.378795
C        5.831041    9.140438    8.806773
H        6.270725    8.131597    8.870172
C        4.287093    9.003272    9.031925
H        4.088574    8.576219   10.027270
H        3.844128    8.341394    8.272499
H        3.794734    9.985509    8.970075
C        5.748300   11.001613    7.056135
H        5.324490   11.645386    7.837214
C        5.898788   11.501615    5.752790
H        5.608990   12.535422    5.521349
C        6.385191   10.661771    4.738431
H        6.456629   11.040298    3.710996
C        6.768192    9.328481    5.012379
C        7.183252    8.413793    3.826374
H        7.511792    7.450452    4.250977
C        5.952214    8.135117    2.897647
H        6.236458    7.436923    2.094950
H        5.595287    9.067890    2.435997
H        5.125018    7.693003    3.472571
C        8.554862    7.145382    7.082724
C        6.462486   10.034347    9.924097
H        6.009710   11.036934    9.928476
H        6.290306    9.576510   10.910465
H        7.546911   10.144513    9.776517
C        8.357770    9.014431    2.985190
H        8.661650    8.300359    2.204177
H        8.048501    9.948401    2.493219
H        9.230413    9.229381    3.618791
C        9.610279    7.552156    5.992617
H        9.428725    7.026054    5.045474
H        9.578765    8.636705    5.812755
H       10.617638    7.288136    6.348904
C        8.968998    7.863770    8.419094
H       10.013543    7.613281    8.658332
H        8.890720    8.954737    8.303790
H        8.334560    7.548319    9.258153
C        6.811586    3.757739    6.679971
H        7.535094    3.045081    7.105059
H        5.803235    3.357415    6.852344
H        6.986727    3.823846    5.595198
C        3.694030    5.241124    6.400184
H        2.919380    5.330282    5.620111
H        4.116560    4.226138    6.325551
C        2.962595    5.355437    7.759935
C        1.705708    5.888573    7.897770
F        3.627629    4.892727    8.886706
F        1.036237    6.005188    9.094779
F        0.967390    6.356959    6.835610
C        8.512714    5.580994    7.256196
H        9.084424    5.263206    8.142249
H        8.964864    5.105205    6.370868
73
2c_TS_2_B3LYP.log
N        7.110569    7.421137    6.525720
C        6.895302    5.054295    6.834593
C        6.303046    3.893190    7.696646
H        6.950200    3.004880    7.630955
H        5.300712    3.614132    7.337516
H        6.226474    4.189379    8.754063
C        6.737751    8.856762    6.433554
C        6.254584    9.675424    7.517022
C        5.998169    9.171426    8.969848
H        6.316491    8.121231    9.041182
C        4.473983    9.242735    9.331042
H        4.300385    8.754732   10.302682
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H        4.153242   10.291505    9.417353
C        5.943188   11.034993    7.268281
H        5.576406   11.653557    8.096616
C        6.090278   11.611968    5.999432
H        5.848799   12.671381    5.841217
C        6.523073   10.812908    4.930591
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H        9.305065    9.259394    3.766662
C        9.589131    7.262161    5.931907
H        9.349249    6.716163    5.009235
H        9.665213    8.334520    5.701205
H       10.568242    6.917415    6.298487
C        8.984007    7.764705    8.331996
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H        9.022914    8.850179    8.159309
H        8.322897    7.561544    9.184888
C        6.952473    4.626781    5.332282
H        7.569325    3.721641    5.224009
H        5.933278    4.426870    4.955777
H        7.398737    5.430330    4.730621
C        3.360111    6.070923    7.186312
H        3.021050    5.101484    6.776822
H        3.576029    5.915892    8.258474
C        2.177520    7.050044    7.030397
C        0.981201    6.699227    6.460342
F        2.370465    8.348567    7.467752
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F        0.721434    5.419534    5.998885
C        8.327116    5.472876    7.337988
H        8.402980    5.299095    8.423885
H        9.112742    4.879701    6.843342
C        6.098093    6.418701    7.042712
H        5.964495    6.497233    8.146545
B        4.656426    6.517579    6.366215
H        4.521785    7.051745    5.329339
C        3.425963    4.323959    3.630579
C        4.129890    3.724676    2.369028
H        3.691022    2.742927    2.127652
H        3.974178    4.390167    1.504613
H        5.208422    3.607172    2.548913
C        1.892165    4.571085    3.474402
H        1.723136    5.331784    2.694813
H        1.399116    3.640926    3.149929
H        1.450723    4.914445    4.430158
O        4.050462    4.584722    4.689668
73
2c_TS_3A_B3LYP.log
N        7.066073    7.282595    6.430893
C        6.915789    4.957425    6.947712
C        6.418861    3.831003    7.912850
H        7.171370    3.029099    7.975867
H        5.481466    3.382552    7.551770
H        6.251348    4.226838    8.926261
C        6.691324    8.701382    6.201582
C        6.177918    9.621222    7.186812
C        5.881622    9.255293    8.672856
H        6.222543    8.226310    8.856170
C        4.342798    9.303846    8.961385
H        4.142491    8.984449    9.996107
H        3.802137    8.637120    8.274455
H        3.953978   10.325027    8.833418
C        5.870801   10.949386    6.801627
H        5.479895   11.642336    7.556892
C        6.052087   11.405359    5.488700
H        5.812674   12.443678    5.224119
C        6.521580   10.511552    4.514904
H        6.637165   10.849422    3.477232
C        6.830131    9.174983    4.846360
C        7.253307    8.206762    3.709387
H        7.504499    7.256892    4.212071
C        6.059239    7.937327    2.734863
H        6.365657    7.233152    1.945350
H        5.721296    8.869030    2.255814
H        5.213533    7.498626    3.282491
C        8.456448    6.977925    6.997850
C        6.633913   10.194852    9.675271
H        6.274455   11.230829    9.591231
H        6.458645    9.854494   10.707725
H        7.717087   10.188182    9.486713
C        8.487617    8.722682    2.899934
H        8.806869    7.959578    2.173029
H        8.237413    9.639473    2.344927
H        9.334860    8.943430    3.564874
C        9.575200    7.196550    5.917721
H        9.397927    6.573151    5.030650
H        9.612544    8.251612    5.610518
H       10.554176    6.926588    6.342818
C        8.874011    7.822652    8.259773
H        9.887304    7.529240    8.574306
H        8.883435    8.896103    8.020962
H        8.191648    7.649914    9.102639
C        6.988434    4.390962    5.491936
H        7.681012    3.535619    5.449456
H        5.995320    4.061656    5.155216
H        7.345004    5.168111    4.801405
C        3.444087    5.612945    7.475348
H        3.795340    4.601878    7.729872
H        3.364272    6.210555    8.397568
C        2.095536    5.507220    6.821333
C        1.835233    4.541256    5.812109
F        1.273353    6.611502    6.834143
F        0.651461    4.496001    5.112514
F        2.503352    3.340506    5.783123
C        8.344006    5.450561    7.394015
H        8.447154    5.344719    8.486205
H        9.142358    4.856015    6.921859
C        6.069670    6.299977    7.048555
H        5.978688    6.483832    8.144494
B        4.548986    6.406363    6.448254
H        4.195964    7.520868    6.315439
C        3.271358    5.785193    4.422493
C        3.158154    4.816326    3.214017
H        2.099829    4.590601    3.007860
H        3.592285    5.296650    2.319759
H        3.704220    3.883435    3.420133
C        2.464219    7.110202    4.325039
H        1.841167    7.268139    5.227279
H        3.164268    7.957661    4.241916
H        1.820619    7.075743    3.434560
O        4.379310    5.640577    5.138864
73
2c_TS_3B_B3LYP.log
N        6.777389    7.201614    6.108910
C        6.789643    5.047040    7.407531
C        6.227002    4.574530    8.793055
H        6.910652    3.845327    9.255101
H        5.246479    4.090981    8.664720
H        6.108470    5.423510    9.482831
C        6.350856    8.630241    6.271130
C        6.039320    9.300668    7.511232
C        6.153999    8.662332    8.930275
H        6.618105    7.669551    8.834840
C        4.737458    8.492041    9.582890
H        4.799604    7.824446   10.455989
H        4.004709    8.086774    8.861601
H        4.362394    9.467910    9.925838
C        5.594456   10.644238    7.474089
H        5.343734   11.143608    8.418013
C        5.479257   11.360702    6.273941
H        5.139443   12.404694    6.282224
C        5.811206   10.728103    5.067917
H        5.734226   11.280669    4.122949
C        6.233424    9.381066    5.051160
C        6.573831    8.717562    3.693661
H        6.781924    7.660821    3.941177
C        5.370635    8.792257    2.697480
H        5.616007    8.266015    1.761278
H        5.131584    9.836328    2.445379
H        4.473015    8.331368    3.137078
C        8.248414    6.883202    6.464482
C        7.067313    9.503725    9.887306
H        6.631385   10.494357   10.081192
H        7.171616    8.980992   10.850901
H        8.071616    9.647689    9.461453
C        7.848731    9.355034    3.048343
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H        7.674167   10.413759    2.802608
H        8.705164    9.299051    3.737163
C        8.974422    6.311082    5.186835
H        8.424931    5.462157    4.760120
H        9.059787    7.091299    4.417262
H        9.988061    5.970999    5.450134
C        9.082528    8.123118    6.934655
H       10.120672    7.807130    7.119952
H        9.090928    8.902709    6.158814
H        8.681283    8.553207    7.860050
C        6.998665    3.762173    6.533522
H        7.766385    3.127328    7.003102
H        6.066447    3.186460    6.457594
H        7.331221    4.005239    5.516305
C        3.067955    5.755056    6.758286
H        2.402675    4.961142    6.378118
H        3.265154    5.514147    7.817718
C        2.272712    7.073720    6.718448
C        1.316056    7.334254    5.772042
F        2.569961    8.040069    7.661671
F        0.578856    8.487534    5.658804
F        0.972015    6.402972    4.797286
C        8.164659    5.792525    7.595017
H        8.189811    6.286798    8.580027
H        9.016007    5.094533    7.547701
C        5.843588    6.176836    6.791106
H        5.388874    6.676481    7.666905
B        4.492729    5.749733    5.928591
H        4.390173    6.533388    4.984070
C        4.373574    4.930267    4.098757
C        5.584227    5.160658    3.147724
H        5.683704    4.255921    2.521114
H        5.404652    6.024621    2.492662
H        6.507432    5.307995    3.724782
C        2.966265    4.946377    3.429641
H        3.037595    5.369005    2.417673
H        2.615854    3.902278    3.361366
H        2.224648    5.527067    4.026722
O        4.564423    4.291857    5.273211
10
acetone_B3LYP.log
C        4.608300    7.331417    8.175362
H        3.943747    6.496829    7.899452
H        5.501154    6.932506    8.678693
H        4.061280    7.986989    8.871992
C        5.020291    8.134533    6.894968
O        6.211502    8.275284    6.535523
C        3.815577    8.746630    6.102409
H        3.131905    7.945757    5.777624
H        3.249943    9.436356    6.749433
H        4.178503    9.293362    5.219783
