16
benzyl-alcohol   scf done:  -346.524716
O       1.265277   -0.010291   -1.479553
C       2.310209    0.162763   -0.554526
H       2.247535   -0.700159    0.122945
C       3.677904    0.221765   -1.182749
C       3.940584   -0.451767   -2.375607
C       4.707031    0.933391   -0.566358
C       5.211571   -0.416227   -2.939376
H       3.134164   -1.003116   -2.854868
C       5.980308    0.963551   -1.123943
H       4.504066    1.472511    0.359234
C       6.235368    0.289149   -2.314374
H       5.404195   -0.943953   -3.871060
H       6.773969    1.523780   -0.634412
H       7.228934    0.317001   -2.755941
H       1.331417    0.698620   -2.128396
H       2.160534    1.058318    0.075085
14
benzaldehyde   scf done:  -345.324638
O       1.370548   -0.252814   -1.106009
C       2.366763    0.147119   -0.546728
H       2.331383    0.511336    0.509616
C       3.706427    0.205721   -1.157465
C       3.894414   -0.219551   -2.475363
C       4.785029    0.686921   -0.415136
C       5.157245   -0.161869   -3.043752
H       3.032730   -0.589332   -3.026641
C       6.050850    0.744643   -0.985154
H       4.621650    1.014958    0.611494
C       6.233868    0.320043   -2.298136
H       5.311315   -0.490830   -4.068593
H       6.894032    1.118924   -0.409932
H       7.224170    0.364409   -2.746017
15
benzoic acid   scf done:  -420.553621
C       3.660382    0.291218   -1.275956
C       3.917564   -0.293092   -2.518069
C       4.700569    0.866757   -0.544136
C       5.212043   -0.298997   -3.021620
H       3.100559   -0.738300   -3.079099
C       5.992111    0.859010   -1.050618
H       4.469061    1.313750    0.419455
C       6.247623    0.275793   -2.289786
H       5.414894   -0.753372   -3.988407
H       6.802998    1.307020   -0.481606
H       7.259800    0.268979   -2.687846
O       1.375084   -0.253985   -1.474749
H       0.539266   -0.170974   -0.992361
C       2.303270    0.327398   -0.688828
O       2.022890    0.818855    0.381513
2
dihydrogen   scf done:    -1.169301
H       1.399592    0.065413   -1.687696
H       1.733050    0.650245   -1.378387
3
water   scf done:   -76.384274
H       1.097332   -0.285702   -1.678664
O       1.758023    0.390105   -1.846625
H       1.777286    0.911256   -1.040794
43
Ru-alcoxy (1)   scf done:  -977.344702
Ru     -0.539568   -0.933441   -0.922489
N      -1.756695    1.942381   -1.186334
N      -0.922336    1.609251    0.764630
C      -1.149952    1.002949   -0.423682
C      -1.905669    3.126002   -0.483005
C      -1.380055    2.914074    0.744684
C      -0.452272   -2.859147   -2.071596
C      -0.195340   -3.146596   -0.727795
C      -1.072324   -2.632837    0.276966
C      -2.290288   -1.993357   -0.084569
C      -2.565022   -1.739469   -1.441550
C      -1.608691   -2.093584   -2.423997
H       0.723088   -3.652193   -0.440836
H      -0.817147   -2.751343    1.327532
H      -3.438317   -1.157188   -1.720847
H      -1.763643   -1.799281   -3.458631
H      -2.945659   -1.603587    0.689054
H       0.271665   -3.126713   -2.836897
C      -0.225817    1.009009    1.895792
H       0.851212    0.958457    1.702538
H      -0.417122    1.614164    2.784202
H      -0.604048   -0.002609    2.068855
C      -2.179222    1.776416   -2.566217
H      -1.864206    2.643757   -3.151927
H      -1.699612    0.885469   -2.978086
H      -3.267442    1.676282   -2.631224
H      -1.290380    3.566354    1.601440
H      -2.368526    3.998728   -0.920616
O       1.161298   -0.111767   -0.821173
C       2.398191   -0.797444   -0.741514
H       2.307138   -1.836175   -1.101475
H       3.110698   -0.272639   -1.394008
C       2.852036   -0.758458    0.688902
C       2.563268   -1.808503    1.560610
C       3.461933    0.393116    1.190505
C       2.869345   -1.709818    2.914513
H       2.109667   -2.721855    1.171684
C       3.771782    0.494944    2.542603
H       3.694131    1.212190    0.510388
C       3.468946   -0.554204    3.407300
H       2.653653   -2.539057    3.584169
H       4.256251    1.391046    2.922696
H       3.715098   -0.477657    4.463360
43
Ru-alcoxy (2)   scf done:  -977.343285
Ru     -0.244880   -0.918116   -1.249751
N      -1.349839    1.947365   -0.999631
N      -0.743008    1.252725    0.940225
C      -0.812440    0.878143   -0.357954
C      -1.596633    2.981107   -0.112706
C      -1.208464    2.544915    1.107248
C      -0.362383   -2.672608   -2.639358
C       0.215099   -3.103219   -1.443789
C      -0.427449   -2.799769   -0.199487
C      -1.715242   -2.206719   -0.174790
C      -2.293497   -1.758182   -1.377689
C      -1.580020   -1.919411   -2.596660
H       1.204287   -3.552070   -1.445577
H       0.068557   -3.048590    0.735362
H      -3.218260   -1.188426   -1.361944
H      -1.976879   -1.483974   -3.510549
H      -2.188186   -1.980105    0.776902
H       0.175525   -2.780015   -3.576716
C      -0.154665    0.478324    2.021348
H       0.768775    0.960010    2.362138
H      -0.864372    0.398110    2.849700
H       0.089867   -0.517883    1.646766
C      -1.669170    1.999026   -2.416991
H      -1.581231    3.029497   -2.769632
H      -0.964583    1.375806   -2.974836
H      -2.689825    1.646552   -2.600903
H      -1.213429    3.030317    2.072811
H      -2.028087    3.919564   -0.430651
O       1.377332   -0.175865   -1.924190
C       1.967524    1.070392   -1.629014
H       2.800067    1.194404   -2.338844
H       1.270272    1.905545   -1.811767
C       2.486164    1.163979   -0.217860
C       3.109038    0.068671    0.386768
C       2.388534    2.362285    0.489355
C       3.615640    0.170119    1.678320
H       3.206356   -0.863157   -0.168834
C       2.898670    2.467369    1.781412
H       1.912173    3.224900    0.021597
C       3.511836    1.369365    2.379882
H       4.108607   -0.684925    2.135155
H       2.822727    3.410032    2.318608
H       3.918034    1.451276    3.384933
43
Ru-alcoxy (3)   scf done:  -977.343220
Ru     -0.473861   -1.008855   -0.331961
N      -0.941757    2.061404   -0.639371
N      -2.143911    1.246976    0.943474
C      -1.229085    0.904693    0.000632
C      -1.651315    3.116938   -0.094455
C      -2.412678    2.604263    0.898990
C       0.457022   -2.722606   -1.433540
C      -0.488535   -3.239244   -0.546106
C      -1.809007   -2.683498   -0.525412
C      -2.215458   -1.739071   -1.505219
C      -1.261279   -1.222887   -2.403023
C       0.088245   -1.652487   -2.311957
H      -0.191195   -3.955806    0.213960
H      -2.516282   -3.004729    0.235212
H      -1.525127   -0.408227   -3.071958
H       0.846574   -1.179631   -2.931266
H      -3.221067   -1.329137   -1.478845
H       1.495422   -3.034935   -1.368382
C      -2.786679    0.316702    1.857222
H      -3.065657    0.844424    2.772295
H      -3.687190   -0.114505    1.406685
H      -2.089950   -0.486361    2.114194
C       0.045577    2.229683   -1.693387
H       0.788607    2.971719   -1.382101
H       0.559232    1.277788   -1.845707
H      -0.439230    2.548303   -2.621196
H      -3.116904    3.072595    1.571768
H      -1.541136    4.128410   -0.458745
O       0.750397   -0.880315    1.124037
C       1.087028    0.251203    1.894992
H       0.192996    0.739876    2.318058
H       1.677428   -0.118820    2.747577
C       1.887821    1.269826    1.126419
C       2.868849    0.866138    0.216552
C       1.685212    2.632612    1.343168
C       3.626704    1.810993   -0.467646
H       3.044536   -0.197339    0.058865
C       2.447235    3.580357    0.663581
H       0.925364    2.955738    2.056028
C       3.418952    3.170629   -0.246002
H       4.395919    1.486292   -1.164610
H       2.286303    4.639751    0.850318
H       4.020591    3.907879   -0.771673
   43
TS-I (1)   scf done:  -977.341539
Ru    -0.510794    -1.417809    -1.038672
 N    -0.682873     1.521313    -1.869376
 N    -0.078331     1.408146     0.190467
 C    -0.408699     0.638482    -0.876649
 C    -0.514707     2.822641    -1.431154
 C    -0.128936     2.751769    -0.137278
 C    -1.404215    -3.280208    -1.919099
 C    -0.987747    -3.580167    -0.611899
 C    -1.400632    -2.743582     0.466729
 C    -2.281118    -1.661879     0.236195
 C    -2.733713    -1.398092    -1.092421
 C    -2.294392    -2.191803    -2.166255
 H    -0.286032    -4.390086    -0.435964
 H    -1.020663    -2.924675     1.468541
 H    -3.361428    -0.530810    -1.280262
 H    -2.585091    -1.947269    -3.183752
 H    -2.580820    -1.012742     1.053949
 H    -1.004440    -3.844850    -2.756696
 C     0.430349     0.918560     1.461134
 H     1.513548     0.755540     1.398215
 H     0.217875     1.655558     2.238789
 H    -0.061339    -0.023357     1.714961
 C    -1.069062     1.172862    -3.229868
 H    -0.823332     2.010572    -3.886520
 H    -0.506618     0.292443    -3.549216
 H    -2.145439     0.982264    -3.295221
 H     0.111678     3.525594     0.577352
 H    -0.690840     3.671624    -2.076034
 O     0.963475    -1.166164    -2.498932
 C     1.760362    -1.374937    -1.488732
 H     0.966802    -1.304380    -0.246264
 H     2.122843    -2.408835    -1.330763
 C     2.738428    -0.331323    -1.063741
 C     3.654849    -0.632214    -0.053539
 C     2.734621     0.932855    -1.651146
 C     4.552753     0.334003     0.381935
 H     3.662111    -1.629574     0.388089
 C     3.635239     1.897949    -1.214800
 H     2.031391     1.140420    -2.455083
 C     4.537874     1.602153    -0.195770
 H     5.269529     0.098697     1.164223
 H     3.642145     2.881933    -1.677307
 H     5.242805     2.358237     0.140526
   43
TS-I (2)   scf done:  -977.338577
Ru    -0.766516    -1.071484    -1.449022
 N    -1.480337     1.884664    -1.088287
 N    -0.485863     1.173021     0.679698
 C    -0.913397     0.778306    -0.547528
 C    -1.408033     2.953180    -0.213164
 C    -0.779492     2.508680     0.897627
 C    -1.551551    -2.701377    -2.778802
 C    -0.777578    -3.304102    -1.774350
 C    -1.035024    -2.988863    -0.408585
 C    -2.102241    -2.126938    -0.063532
 C    -2.914751    -1.562785    -1.094902
 C    -2.638437    -1.836386    -2.443644
 H     0.081165    -3.915037    -2.042560
 H    -0.392029    -3.390597     0.370106
 H    -3.698364    -0.856353    -0.833458
 H    -3.208347    -1.349466    -3.229644
 H    -2.289970    -1.872681     0.975758
 H    -1.288840    -2.851960    -3.822184
 C     0.258791     0.360303     1.626927
 H     1.337317     0.499948     1.495203
 H    -0.016310     0.647997     2.644505
 H     0.015975    -0.692466     1.470857
 C    -2.123090     1.954199    -2.394327
 H    -2.173192     3.000696    -2.701855
 H    -1.528000     1.395742    -3.118728
 H    -3.141115     1.553546    -2.344456
 H    -0.513038     3.011810     1.815906
 H    -1.811838     3.924132    -0.461477
 O     0.220408    -0.010890    -2.962129
 C     1.257927    -0.416335    -2.285577
 H     1.839655     0.364546    -1.753157
 H     0.813090    -0.884262    -0.939444
 C     2.078796    -1.562437    -2.774775
 C     3.087814    -2.089159    -1.966829
 C     1.846576    -2.098368    -4.041197
 C     3.844186    -3.165777    -2.410570
 H     3.277134    -1.653955    -0.984148
 C     2.609930    -3.172611    -4.485867
 H     1.080049    -1.649990    -4.670125
 C     3.601435    -3.711519    -3.669752
 H     4.628539    -3.577195    -1.780547
 H     2.439430    -3.585035    -5.477204
 H     4.196907    -4.550290    -4.020886
43
Ru-hydride-aldehyde (1)   scf done:  -977.352963
Ru     -0.533000   -0.897000   -1.680000
N      -1.426000    1.886000   -0.669000
N      -0.120000    0.931000    0.743000
C      -0.716000    0.744000   -0.468000
C      -1.269000    2.766000    0.388000
C      -0.447000    2.167000    1.276000
C      -1.215000   -2.358000   -3.230000
C      -0.357000   -3.043000   -2.358000
C      -0.617000   -3.088000   -0.949000
C      -1.716000   -2.412000   -0.417000
C      -2.536000   -1.624000   -1.286000
C      -2.303000   -1.609000   -2.684000
H       0.535000   -3.523000   -2.751000
H       0.071000   -3.616000   -0.294000
H      -3.349000   -1.033000   -0.870000
H      -2.943000   -1.021000   -3.336000
H      -1.902000   -2.416000    0.654000
H      -1.007000   -2.328000   -4.295000
C       0.739000   -0.021000    1.428000
H       1.795000    0.236000    1.294000
H       0.502000   -0.020000    2.495000
H       0.565000   -1.018000    1.016000
C      -2.215000    2.189000   -1.852000
H      -1.566000    2.392000   -2.709000
H      -2.865000    1.347000   -2.099000
H      -2.831000    3.066000   -1.646000
H      -0.075000    2.495000    2.236000
H      -1.763000    3.727000    0.412000
O       1.585000   -0.688000   -1.452000
C       2.305000    0.243000   -1.836000
H      -0.401000    0.287000   -2.750000
H       1.855000    1.080000   -2.402000
C       3.725000    0.311000   -1.578000
C       4.384000   -0.695000   -0.851000
C       4.440000    1.415000   -2.064000
C       5.743000   -0.589000   -0.618000
H       3.813000   -1.545000   -0.485000
C       5.803000    1.515000   -1.827000
H       3.918000    2.186000   -2.628000
C       6.450000    0.513000   -1.106000
H       6.263000   -1.362000   -0.059000
H       6.363000    2.366000   -2.203000
H       7.518000    0.590000   -0.920000
43
Ru-hydride-aldehyde (2)   scf done:  -977.348609
Ru     -0.627607   -0.876927   -1.718302
N      -1.632682    1.815792   -0.562362
N      -0.149029    0.932084    0.714710
C      -0.825545    0.725337   -0.449723
C      -1.439588    2.692919    0.491876
C      -0.507479    2.137200    1.295265
C      -1.324574   -2.399745   -3.202275
C      -0.370824   -3.021446   -2.381393
C      -0.530252   -3.070185   -0.960510
C      -1.620836   -2.436686   -0.360014
C      -2.547485   -1.712278   -1.176964
C      -2.414814   -1.710311   -2.588781
H       0.524400   -3.444269   -2.828934
H       0.227535   -3.554173   -0.350443
H      -3.362103   -1.162012   -0.712558
H      -3.132091   -1.169828   -3.199976
H      -1.729271   -2.429182    0.721557
H      -1.190832   -2.373139   -4.278711
C       0.822548    0.035608    1.315578
H       1.823797    0.478466    1.281196
H       0.553777   -0.154409    2.358846
H       0.825305   -0.907454    0.764494
C      -2.533288    2.097817   -1.666409
H      -2.021290    2.656901   -2.458065
H      -2.898029    1.159999   -2.086410
H      -3.376597    2.686531   -1.297516
H      -0.078443    2.473510    2.228364
H      -1.993909    3.616530    0.578304
O       1.521987   -0.656319   -1.774097
C       2.506288    0.085471   -1.812895
H      -0.710094    0.311907   -2.781615
H       3.495864   -0.409177   -1.771857
C       2.557356    1.532758   -1.880465
C       1.424637    2.326473   -2.116469
C       3.807805    2.140308   -1.689002
C       1.543571    3.705791   -2.135580
H       0.473593    1.837394   -2.306419
C       3.919994    3.522242   -1.701056
H       4.687030    1.518475   -1.524846
C       2.786897    4.302753   -1.920347
H       0.669714    4.324983   -2.324231
H       4.886321    3.993314   -1.545135
H       2.874390    5.386362   -1.933446
46
TS-II (1)   scf done:  -1053.710577
Ru     -0.459654   -0.795627   -1.472589
N      -1.960186    1.876756   -1.063150
N      -0.964036    1.280908    0.746736
C      -1.172914    0.898493   -0.539766
C      -2.219731    2.860082   -0.123344
C      -1.593726    2.484750    1.012914
C      -0.470631   -2.608653   -2.815060
C       0.177262   -2.950859   -1.623740
C      -0.466412   -2.719396   -0.366515
C      -1.758673   -2.169215   -0.319698
C      -2.413485   -1.790610   -1.534419
C      -1.764282   -1.997055   -2.770296
H       1.203137   -3.305787   -1.643843
H       0.076405   -2.914302    0.554650
H      -3.387717   -1.310304   -1.502215
H      -2.237916   -1.668337   -3.691264
H      -2.227261   -1.958123    0.638170
H       0.042268   -2.722209   -3.765394
C      -0.171187    0.583355    1.750439
H       0.796346    1.078193    1.883521
H      -0.716783    0.583682    2.697996
H       0.016704   -0.435945    1.417367
C      -2.442599    1.945347   -2.432410
H      -1.711045    2.437837   -3.081250
H      -2.626682    0.937774   -2.809812
H      -3.376735    2.511293   -2.451994
H      -1.545999    2.949214    1.987509
H      -2.832779    3.720934   -0.348617
O       1.364126   -0.305987   -0.615123
C       1.966389    0.811495   -1.000142
H      -0.182975    0.269150   -2.804261
H       1.393425    1.746369   -0.793468
C       3.373642    0.946405   -0.506029
C       4.272218   -0.109133   -0.667476
C       3.782982    2.121794    0.117409
C       5.575673    0.019099   -0.210234
H       3.934244   -1.021516   -1.154137
C       5.090019    2.247646    0.581009
H       3.074752    2.941648    0.243963
C       5.984733    1.197240    0.414277
H       6.280104   -0.798993   -0.338641
H       5.408410    3.165236    1.069032
H       7.006943    1.293973    0.771502
O       2.007594    0.751093   -2.522062
H       2.270710    1.605308   -2.897382
H       0.771904    0.411161   -2.699624
46
TS-II (2)   scf done:  -1053.7132377
Ru     -0.541083   -0.819106   -1.476440
N      -2.395820    1.645300   -1.169358
N      -1.347457    1.235834    0.661518
C      -1.467211    0.815081   -0.623785
C      -2.826574    2.582470   -0.244861
C      -2.167915    2.322011    0.904530
C      -0.290905   -2.733434   -2.656351
C       0.281559   -2.916584   -1.393911
C      -0.474322   -2.647757   -0.207929
C      -1.805941   -2.211764   -0.305746
C      -2.390676   -1.983275   -1.590939
C      -1.624137   -2.220036   -2.754129
H       1.332716   -3.175040   -1.307774
H       0.004757   -2.726606    0.764001
H      -3.399672   -1.587580   -1.670483
H      -2.047175   -1.998654   -3.730385
H      -2.367128   -1.968331    0.593051
H       0.301650   -2.886183   -3.553069
C      -0.519502    0.637088    1.699423
H      -0.069559    1.438967    2.292774
H      -1.127469    0.002554    2.353529
H       0.279246    0.061939    1.228540
C      -2.827852    1.663832   -2.554107
H      -2.282497    2.429951   -3.118339
H      -2.639004    0.688758   -3.006652
H      -3.897473    1.884687   -2.598623
H      -2.199327    2.805900    1.870268
H      -3.553469    3.341774   -0.495501
O       1.274414   -0.157494   -0.668305
C       1.937218    0.868823   -1.195037
H      -0.350915    0.209619   -2.830644
H       3.018016    0.773693   -0.986883
C       1.465730    2.258556   -0.814664
C       1.912341    2.753986    0.410906
C       0.588413    3.029996   -1.576969
C       1.480565    3.990798    0.875572
H       2.607664    2.158328    1.002982
C       0.161255    4.273515   -1.118320
H       0.224045    2.667688   -2.538491
C       0.604329    4.755403    0.108821
H       1.844154    4.369635    1.827663
H      -0.515727    4.869889   -1.726883
H       0.277620    5.729979    0.462302
O       1.849221    0.709471   -2.696627
H       2.052258    1.539091   -3.157872
H       0.663838    0.360983   -2.783621
46
Ru-dihydrogen-(hydroxy)alkoxy   scf done: -1053.717816
Ru     -0.506357   -0.826820   -1.574352
N      -1.794207    1.941930   -1.042063
N      -0.675882    1.277035    0.671244
C      -1.049967    0.903331   -0.577309
C      -1.856632    2.960621   -0.106964
C      -1.153773    2.541165    0.967513
C      -0.751895   -2.678430   -2.852088
C       0.081422   -2.993745   -1.768838
C      -0.368523   -2.730787   -0.439638
C      -1.631008   -2.155880   -0.212051
C      -2.468058   -1.807867   -1.322011
C      -2.028533   -2.078854   -2.632706
H       1.088899   -3.359184   -1.938593
H       0.309769   -2.895137    0.393992
H      -3.423761   -1.319611   -1.153196
H      -2.640550   -1.785759   -3.481337
H      -1.946046   -1.915695    0.800062
H      -0.390209   -2.815894   -3.867277
C       0.147623    0.531545    1.616985
H       1.181037    0.890757    1.589297
H      -0.271836    0.661287    2.618331
H       0.155714   -0.521644    1.344599
C      -2.412363    2.033148   -2.354092
H      -1.688075    2.359727   -3.108470
H      -2.824397    1.063182   -2.642988
H      -3.225775    2.760648   -2.310557
H      -0.961071    3.012882    1.920488
H      -2.402337    3.874890   -0.290561
O       1.326813   -0.326286   -0.835213
C       1.981713    0.730986   -1.386627
H      -0.472672    0.280475   -2.946672
H       1.368278    1.666785   -1.345222
C       3.264264    0.968709   -0.632365
C       4.318319    0.060734   -0.738590
C       3.382307    2.069499    0.212728
C       5.480578    0.258044   -0.004589
H       4.214583   -0.790600   -1.408243
C       4.546267    2.266268    0.950905
H       2.560873    2.785802    0.281128
C       5.595011    1.359430    0.842030
H       6.303692   -0.447143   -0.091921
H       4.638160    3.130959    1.603734
H       6.507291    1.513450    1.412888
O       2.222655    0.430435   -2.766584
H       2.766353    1.128570   -3.151853
H       0.322829    0.004807   -2.953688
44
Ru-(hydroxy)alkoxy (1)   scf done: -1052.557578
Ru     -0.602789   -0.983529   -1.404212
N      -1.579106    1.860678   -0.672021
N      -0.532227    0.966641    0.980599
C      -0.927019    0.734220   -0.293863
C      -1.595136    2.785734    0.358113
C      -0.937426    2.222528    1.396477
C      -0.919434   -2.758856   -2.766465
C      -0.371714   -3.210738   -1.564298
C      -0.957317   -2.809663   -0.321308
C      -2.145855   -2.039626   -0.312509
C      -2.724687   -1.595751   -1.535635
C      -2.069750   -1.901332   -2.746196
H       0.568316   -3.755593   -1.563262
H      -0.477305   -3.079522    0.615242
H      -3.598860   -0.951802   -1.529733
H      -2.436280   -1.473580   -3.676111
H      -2.571449   -1.718384    0.634968
H      -0.421981   -2.975526   -3.708110
C       0.200944    0.029266    1.823724
H       0.744746    0.593332    2.584268
H      -0.490460   -0.657827    2.323187
H       0.911189   -0.520686    1.202187
C      -2.214258    2.086271   -1.961346
H      -1.733873    1.457642   -2.713078
H      -3.284381    1.860803   -1.909155
H      -2.085397    3.133137   -2.246620
H      -0.711615    2.598499    2.383987
H      -2.062773    3.753923    0.250998
O       1.376109   -0.709224   -0.966977
C       1.635512    0.348893   -1.758706
H       0.762766   -0.074224   -3.542471
H       1.518220    1.337559   -1.271020
C       2.902457    0.268178   -2.544836
C       3.433338   -0.978861   -2.881246
C       3.508498    1.434313   -3.013468
C       4.566100   -1.054881   -3.683110
H       2.961728   -1.876315   -2.483938
C       4.639770    1.355811   -3.816229
H       3.089492    2.403432   -2.743524
C       5.167276    0.111036   -4.150893
H       4.988164   -2.023774   -3.938144
H       5.115107    2.263957   -4.177573
H       6.055358    0.049963   -4.774846
O       0.460965    0.381487   -2.740331
44
Ru-(hydroxy)alkoxy (2)   scf done: -1052.555195
Ru     -0.352390   -0.894672   -1.346943
N      -1.316740    1.905993   -0.466594
N      -0.639968    0.766872    1.225897
C      -0.805657    0.703264   -0.115565
C      -1.437055    2.727450    0.640586
C      -1.012323    2.009648    1.703982
C      -0.543246   -2.506549   -2.933738
C      -0.166920   -3.108122   -1.733258
C      -0.893016   -2.809304   -0.535411
C      -2.050741   -1.994411   -0.586571
C      -2.450403   -1.391680   -1.813231
C      -1.653475   -1.597313   -2.957941
H       0.744793   -3.695415   -1.676600
H      -0.543951   -3.195954    0.418262
H      -3.289872   -0.703001   -1.842140
H      -1.882048   -1.055197   -3.872539
H      -2.584296   -1.757566    0.330428
H       0.057447   -2.649628   -3.827922
C      -0.098948   -0.291048    2.066312
H       0.434291    0.166142    2.904041
H      -0.901709   -0.923965    2.460078
H       0.609670   -0.878279    1.477411
C      -1.656322    2.339820   -1.809548
H      -1.411863    1.542659   -2.513333
H      -2.723674    2.574085   -1.870630
H      -1.073554    3.228926   -2.068937
H      -0.932090    2.266478    2.750397
H      -1.803292    3.741032    0.563117
O       1.561170   -0.742064   -0.609796
C       1.992184    0.336236   -1.307302
H       1.304229    0.135646   -3.200013
H       2.946292    0.131234   -1.830400
C       2.101731    1.633489   -0.541112
C       2.496748    1.584003    0.796361
C       1.911011    2.874903   -1.149959
C       2.667284    2.757364    1.523584
H       2.686717    0.616461    1.256293
C       2.073238    4.048132   -0.419484
H       1.633101    2.923011   -2.200930
C       2.448618    3.992044    0.919294
H       2.985829    2.708204    2.562528
H       1.920059    5.010343   -0.902843
H       2.587303    4.909402    1.485904
O       0.962954    0.539447   -2.390798
44
Ru-(hydroxy)alkoxy (3)   scf done: -1052.540407
Ru     -0.381754   -0.973573   -1.218484
N      -1.635781    1.848445   -0.914384
N      -1.163523    1.016750    1.010085
C      -1.141460    0.740539   -0.317258
C      -1.942685    2.816790    0.024426
C      -1.641976    2.296333    1.236341
C      -0.158296   -2.569232   -2.774322
C       0.148485   -3.131829   -1.534593
C      -0.751824   -2.935013   -0.439442
C      -2.028108   -2.339606   -0.641409
C      -2.340868   -1.789705   -1.898400
C      -1.373942   -1.826869   -2.934849
H       1.120460   -3.584679   -1.363344
H      -0.468129   -3.270280    0.555239
H      -3.257868   -1.222927   -2.031909
H      -1.563734   -1.300820   -3.866818
H      -2.704462   -2.205706    0.198225
H       0.574908   -2.580428   -3.575536
C      -0.613398    0.156003    2.044409
H       0.480539    0.219359    2.059088
H      -1.005208    0.467801    3.014681
H      -0.910335   -0.879132    1.858916
C      -1.764609    2.022463   -2.354446
H      -0.797364    1.823542   -2.825396
H      -2.537047    1.358209   -2.753850
H      -2.052865    3.055665   -2.557042
H      -1.732109    2.708678    2.230897
H      -2.353370    3.776142   -0.255066
O       1.401382   -0.277330   -1.159106
C       1.776267    1.057674   -0.945297
H       1.182324    1.498253   -0.123962
C       3.246761    1.139226   -0.611911
C       3.971325    0.015730   -0.217397
C       3.879607    2.384364   -0.656399
C       5.316100    0.134726    0.119220
H       3.478168   -0.952082   -0.186676
C       5.222446    2.500733   -0.318987
H       3.312867    3.263723   -0.957756
C       5.943334    1.374973    0.069477
H       5.877976   -0.746451    0.419680
H       5.707928    3.472692   -0.358595
H       6.993884    1.465755    0.333945
O       1.447627    1.841993   -2.064232
H       2.149601    1.720979   -2.717958
   44
TS-III (1)   scf done: -1052.529453
Ru    -0.432098    -1.030001    -1.307826
 N    -1.389647     1.869109    -0.665707
 N    -0.804531     0.846533     1.130954
 C    -0.913300     0.686191    -0.206205
 C    -1.560924     2.766030     0.375523
 C    -1.192929     2.119273     1.504603
 C    -0.449036    -2.672674    -2.840254
 C    -0.273741    -3.248842    -1.579070
 C    -1.142802    -2.866734    -0.512886
 C    -2.271433    -2.025873    -0.767190
 C    -2.483472    -1.495769    -2.060139
 C    -1.523163    -1.752186    -3.064508
 H     0.606187    -3.849468    -1.369045
 H    -0.945391    -3.215744     0.497486
 H    -3.291906    -0.792950    -2.240206
 H    -1.595499    -1.241942    -4.021713
 H    -2.918295    -1.730878     0.055454
 H     0.292325    -2.832199    -3.618316
 C    -0.282885    -0.154361     2.053881
 H    -0.037554     0.338533     2.996375
 H    -1.034866    -0.927026     2.246218
 H     0.623564    -0.592866     1.628811
 C    -1.606911     2.213364    -2.059682
 H    -1.513963     1.309166    -2.667826
 H    -2.607376     2.634681    -2.192322
 H    -0.861865     2.942756    -2.393173
 H    -1.170798     2.444693     2.534592
 H    -1.923203     3.771033     0.213413
 O     1.374241    -0.868923    -0.568502
 C     1.931327     0.314079    -1.003569
 H     2.960903     1.696570    -0.115664
 H     1.179926     0.857631    -1.653096
 C     3.117785     0.012576    -1.891272
 C     4.336266    -0.353886    -1.320564
 C     2.972542     0.021697    -3.275204
 C     5.406080    -0.697515    -2.139089
 H     4.435605    -0.372838    -0.236803
 C     4.042617    -0.324983    -4.094083
 H     2.015989     0.315289    -3.713887
 C     5.260309    -0.684289    -3.524056
 H     6.357111    -0.981339    -1.695417
 H     3.930699    -0.306110    -5.175399
 H     6.099688    -0.951892    -4.160773
 O     2.243898     1.092967     0.112364
   44
TS-III (2)   scf done: -1052.528063
Ru    -0.415257    -0.939932    -1.328621
 N    -1.708626     1.856340    -0.840947
 N    -0.900421     1.079751     0.992516
 C    -1.074815     0.780127    -0.314746
 C    -1.920491     2.823446     0.127205
 C    -1.414988     2.330708     1.280506
 C    -0.231891    -2.671632    -2.746133
 C     0.050230    -3.122617    -1.454013
 C    -0.841736    -2.786245    -0.389969
 C    -2.083363    -2.131599    -0.667772
 C    -2.399710    -1.738046    -1.988145
 C    -1.430750    -1.929678    -2.998222
 H     1.011323    -3.575348    -1.229672
 H    -0.574003    -3.020243     0.637335
 H    -3.304041    -1.172198    -2.192324
 H    -1.590344    -1.501085    -3.984648
 H    -2.745120    -1.866999     0.153290
 H     0.508998    -2.775072    -3.533599
 C    -0.263973     0.215620     1.979584
 H     0.137701     0.838933     2.781614
 H    -0.991395    -0.485854     2.402280
 H     0.560303    -0.316493     1.498913
 C    -2.033362     2.046564    -2.244295
 H    -1.858314     1.109092    -2.779480
 H    -3.083259     2.332872    -2.352432
 H    -1.399516     2.825778    -2.680390
 H    -1.369247     2.752592     2.274193
 H    -2.402099     3.764339    -0.097527
 O     1.346422    -0.467294    -0.595879
 C     1.750588     0.671921    -1.277779
 H     3.403921     0.027274    -2.034258
 H     0.872656     1.166053    -1.768490
 C     2.383668     1.669027    -0.341495
 C     3.267520     1.242661     0.651658
 C     2.091750     3.025363    -0.468223
 C     3.859772     2.171349     1.499702
 H     3.480553     0.180079     0.761165
 C     2.677963     3.953898     0.386045
 H     1.402921     3.353656    -1.248434
 C     3.564789     3.526721     1.368987
 H     4.553710     1.838416     2.267805
 H     2.447548     5.011304     0.281384
 H     4.028345     4.250383     2.034737
 O     2.557241     0.341843    -2.377626
44
Ru-hydride-carboxyxlic acid (1)   scf done: -1052.586731
Ru     -0.553994   -0.758532   -1.631545
N      -2.082825    1.788284   -0.735851
N      -0.831775    1.038016    0.841922
C      -1.208237    0.788815   -0.442906
C      -2.237990    2.646708    0.339237
C      -1.451693    2.175831    1.330728
C      -0.699249   -2.326172   -3.225621
C       0.108089   -2.836377   -2.199904
C      -0.369533   -2.904749   -0.851179
C      -1.643794   -2.426147   -0.532204
C      -2.439869   -1.817898   -1.554859
C      -1.977469   -1.777808   -2.893652
H       1.125143   -3.147160   -2.421510
H       0.283346   -3.284531   -0.069869
H      -3.402020   -1.379042   -1.303305
H      -2.587647   -1.315963   -3.664460
H      -1.997503   -2.442403    0.495448
H      -0.323074   -2.265063   -4.241711
C       0.095981    0.250000    1.638319
H       1.090973    0.707628    1.645017
H      -0.278669    0.183326    2.663112
H       0.174708   -0.751800    1.212327
C      -2.739714    2.003107   -2.014522
H      -2.100767    2.583413   -2.688220
H      -2.962717    1.043759   -2.482769
H      -3.671421    2.547770   -1.845542
H      -1.282650    2.531769    2.336835
H      -2.897800    3.501387    0.298938
O       1.438071   -0.232310   -1.003328
C       2.042059    0.826716   -1.259303
H      -0.518215    0.427258   -2.742696
C       3.347040    1.132473   -0.674763
C       3.925716    0.221535    0.217641
C       4.009705    2.322004   -0.999955
C       5.160540    0.501955    0.781421
H       3.399304   -0.700363    0.452237
C       5.245443    2.594279   -0.432108
H       3.552983    3.019996   -1.695737
C       5.818731    1.686770    0.455763
H       5.615925   -0.202473    1.472020
H       5.766024    3.514150   -0.683096
H       6.788032    1.903819    0.897527
O       1.536419    1.738189   -2.056382
H       0.688096    1.366122   -2.409280
44
Ru-hydride-carboxyxlic acid (2)   scf done: -1052.572479
Ru     -0.546671   -0.830576   -1.458076
N      -2.045796    1.832215   -0.985517
N      -1.101138    1.136473    0.813359
C      -1.301406    0.807072   -0.494078
C      -2.281381    2.789965   -0.014428
C      -1.687664    2.354005    1.117419
C      -0.550114   -2.499973   -2.943854
C       0.185758   -2.934278   -1.830806
C      -0.391337   -2.951818   -0.519736
C      -1.689787   -2.477759   -0.323431
C      -2.409070   -1.927884   -1.432248
C      -1.855855   -1.956800   -2.738026
H       1.219772   -3.242220   -1.960154
H       0.201813   -3.293670    0.324232
H      -3.391335   -1.489119   -1.275386
H      -2.419679   -1.555152   -3.574908
H      -2.123932   -2.452370    0.672848
H      -0.101643   -2.496124   -3.931917
C      -0.351704    0.362882    1.786659
H       0.600341    0.851895    2.020518
H      -0.934971    0.261269    2.706452
H      -0.148349   -0.626416    1.371211
C      -2.474894    1.972660   -2.365800
H      -1.632110    2.258808   -3.003008
H      -2.885167    1.028558   -2.730013
H      -3.248773    2.742113   -2.415152
H      -1.644229    2.779714    2.109705
H      -2.862743    3.678447   -0.214971
O       1.423167   -0.165175   -0.878830
C       1.972660    0.930037   -0.993972
H      -0.426007    0.274721   -2.595221
C       3.389323    1.122339   -0.647126
C       4.221032   -0.000947   -0.581359
C       3.912359    2.392916   -0.374782
C       5.563485    0.150179   -0.269362
H       3.801132   -0.981051   -0.790022
C       5.254395    2.537396   -0.054857
H       3.274814    3.277050   -0.362299
C       6.080290    1.417327   -0.008503
H       6.211759   -0.720741   -0.230068
H       5.656648    3.522075    0.165333
H       7.132588    1.532720    0.237683
O       1.272853    1.971245   -1.434208
H       1.855461    2.722111   -1.616048
44
Ru-hydride-carboxyxlic acid (3)   scf done: -1052.565013
Ru     -0.128046   -0.635557   -0.792088
N      -1.936262    1.796521   -1.169753
N      -1.676718    1.420645    0.929346
C      -1.324676    0.952696   -0.296487
C      -2.640592    2.780354   -0.498080
C      -2.477789    2.544757    0.822084
C       0.620626   -2.401271   -1.975792
C       0.824635   -2.655699   -0.611808
C      -0.269811   -2.470710    0.287056
C      -1.554556   -2.126453   -0.218526
C      -1.769015   -2.000231   -1.628959
C      -0.681249   -2.104929   -2.496688
H       1.816965   -2.883615   -0.235950
H      -0.122740   -2.582129    1.357537
H      -2.754768   -1.740534   -2.005982
H      -0.804887   -1.910970   -3.558356
H      -2.382061   -1.976041    0.470371
H       1.471313   -2.404688   -2.652012
C      -1.226059    0.882591    2.200450
H      -0.214932    1.231440    2.433326
H      -1.912464    1.209996    2.984691
H      -1.217749   -0.208016    2.161138
C      -1.883239    1.693052   -2.620257
H      -0.844170    1.677745   -2.955961
H      -2.388456    0.782802   -2.957668
H      -2.393384    2.557890   -3.048947
H      -2.858586    3.062580    1.690354
H      -3.196729    3.544642   -1.021226
O       1.079856    0.794141   -2.038663
C       1.864924    1.460967   -1.360129
H       0.686009   -0.018115    0.449712
C       3.267662    1.071121   -1.146572
C       3.855037    0.189773   -2.060216
C       4.005138    1.539067   -0.052597
C       5.176669   -0.196962   -1.894421
H       3.267726   -0.159236   -2.905910
C       5.321402    1.134937    0.118523
H       3.548003    2.180571    0.700966
C       5.908236    0.274462   -0.806185
H       5.641420   -0.863910   -2.615369
H       5.890091    1.485682    0.974987
H       6.942549   -0.033091   -0.676155
O       1.429842    2.597773   -0.829858
H       2.155927    3.101444   -0.434567
45
Ru-hydride-benzyl alcohol (1)   scf done:  -978.549805
Ru     -0.361811    0.095875   -0.550664
N      -2.684210    1.849188   -1.608831
N      -3.085540    1.156683    0.384271
C      -2.146125    1.109523   -0.600426
C      -3.925258    2.350054   -1.253553
C      -4.175682    1.919932    0.001146
C       1.286654   -0.980220   -1.603790
C       1.256880   -1.469506   -0.290818
C       0.052272   -2.027512    0.251491
C      -1.116996   -2.082242   -0.512294
C      -1.116236   -1.478159   -1.808782
C       0.079625   -0.953209   -2.367149
H       2.146735   -1.393390    0.330045
H       0.048295   -2.396825    1.274907
H      -2.039175   -1.432213   -2.381771
H       0.068739   -0.519426   -3.362847
H      -2.033268   -2.494044   -0.098853
H       2.199659   -0.543837   -1.997818
C      -3.000747    0.516262    1.683842
H      -2.650771    1.219949    2.444668
H      -3.988891    0.142868    1.965450
H      -2.308105   -0.327193    1.620050
C      -2.097107    2.057493   -2.921517
H      -2.572749    2.924663   -3.384672
H      -1.025503    2.242804   -2.823605
H      -2.255648    1.184642   -3.563525
H      -5.020204    2.082045    0.655285
H      -4.509805    2.961401   -1.925646
C       1.100489    2.210729    1.395762
H       0.883498    2.895655    0.572590
H       0.984667    2.748082    2.345768
C       2.449066    1.582116    1.278200
C       3.152880    1.597752    0.073073
C       2.993563    0.916949    2.380836
C       4.376503    0.943942   -0.032541
H       2.735654    2.129597   -0.781145
C       4.210973    0.253205    2.274524
H       2.470860    0.939673    3.338925
C       4.900971    0.264240    1.064258
H       4.928545    0.972487   -0.968988
H       4.632565   -0.254308    3.138249
H       5.859371   -0.241949    0.981855
H       0.091223    1.477662   -1.218802
O       0.040026    1.212828    1.342466
H       0.239565    0.554773    2.023031
45
Ru-hydride-benzyl alcohol (2)   scf done:  -978.548252
Ru     -0.592228   -0.854259   -1.244073
N      -1.885227    1.958867   -1.150183
N      -1.635088    1.148071    0.823824
C      -1.415477    0.866371   -0.489710
C      -2.381958    2.900850   -0.265239
C      -2.220385    2.394133    0.975673
C      -0.368300   -2.341296   -2.902466
C      -0.125259   -3.031387   -1.707240
C      -1.099347   -3.038271   -0.654287
C      -2.301842   -2.343636   -0.793594
C      -2.498976   -1.543280   -1.963035
C      -1.557063   -1.559523   -3.025632
H       0.813233   -3.561788   -1.572846
H      -0.888080   -3.579243    0.265103
H      -3.390650   -0.926875   -2.048116
H      -1.735169   -0.967317   -3.918367
H      -3.036115   -2.337723    0.006976
H       0.376257   -2.334338   -3.692311
C      -1.309509    0.291122    1.950245
H      -0.362998    0.595436    2.408239
H      -2.111988    0.351448    2.690393
H      -1.218867   -0.739443    1.597194
C      -1.924125    2.131556   -2.592130
H      -1.861661    3.196882   -2.825894
H      -1.072650    1.613732   -3.037816
H      -2.854852    1.731815   -3.009041
H      -2.463167    2.798542    1.947845
H      -2.801060    3.838116   -0.601802
C       1.825407   -1.477782    0.771072
H       1.118277   -2.082908    1.351900
H       2.237808   -2.097331   -0.038231
C       2.904612   -0.896298    1.619172
C       2.641797   -0.506003    2.934775
C       4.174570   -0.683804    1.079112
C       3.636621    0.088378    3.699921
H       1.655146   -0.688325    3.361960
C       5.170921   -0.087078    1.844220
H       4.387309   -1.002472    0.058402
C       4.900844    0.298632    3.153205
H       3.431924    0.380542    4.726597
H       6.160298    0.069214    1.422594
H       5.680693    0.758122    3.755004
O       1.013761   -0.424332    0.194321
H       1.603513    0.239397   -0.190209
H       0.208305    0.247761   -2.088700
45
Ru-hydride-benzyl alcohol (3)   scf done:  -978.549088
Ru     -0.386335   -0.938431   -1.522738
N      -1.217489    1.919339   -0.669790
N      -0.501969    0.790069    1.011555
C      -0.671813    0.718135   -0.335719
C      -1.370645    2.723485    0.446712
C      -0.918313    2.013212    1.503327
C      -0.962319   -2.393262   -3.127019
C      -0.354528   -3.124577   -2.095023
C      -0.855458   -3.084771   -0.751334
C      -1.932346   -2.256070   -0.438957
C      -2.483208   -1.410666   -1.454599
C      -2.016474   -1.488830   -2.793883
H       0.511657   -3.743661   -2.319524
H      -0.368924   -3.670280    0.023977
H      -3.270540   -0.704549   -1.201973
H      -2.457554   -0.858254   -3.560239
H      -2.296306   -2.185582    0.583042
H      -0.581356   -2.448529   -4.141715
C       0.110908   -0.221642    1.855220
H       1.065735    0.149720    2.245053
H      -0.558601   -0.468003    2.685230
H       0.298627   -1.115550    1.255957
C      -1.573220    2.342214   -2.013646
H      -0.676668    2.487344   -2.624304
H      -2.205025    1.592040   -2.494188
H      -2.122907    3.283666   -1.949174
H      -0.841467    2.263721    2.551883
H      -1.789044    3.717789    0.384283
C       2.665547    0.231587   -1.352907
H       3.649481   -0.157490   -1.644970
H       2.248345    0.802288   -2.191487
C       2.775333    1.064817   -0.120601
C       3.443837    0.563070    1.000074
C       2.236694    2.348979   -0.077813
C       3.559536    1.331772    2.151188
H       3.879526   -0.435144    0.961735
C       2.354553    3.123532    1.073188
H       1.728808    2.744158   -0.958302
C       3.010527    2.613526    2.188970
H       4.089130    0.940400    3.016194
H       1.937934    4.127644    1.096115
H       3.111705    3.220845    3.085032
O       1.811703   -0.920711   -1.101655
H       2.156031   -1.659162   -1.616858
H      -0.007317    0.211088   -2.564077
45
TS-IV (1)   scf done:  -978.503643
Ru     -0.328762   -1.036579   -0.357791
N      -0.671106    1.834776   -1.467057
N      -1.885796    1.542232    0.281625
C      -0.968237    0.923082   -0.506429
C      -1.375767    3.007820   -1.269308
C      -2.143407    2.824810   -0.171989
C       0.074557   -3.201415   -0.850740
C      -0.656398   -3.149254    0.343131
C      -1.894790   -2.439735    0.404363
C      -2.382012   -1.789030   -0.744624
C      -1.636443   -1.806470   -1.959590
C      -0.399032   -2.486414   -1.995248
H      -0.238744   -3.577301    1.250036
H      -2.436915   -2.372503    1.343099
H      -1.984990   -1.252665   -2.826392
H       0.207012   -2.450317   -2.896667
H      -3.298759   -1.207554   -0.689170
H       1.040176   -3.696398   -0.879216
C      -2.522181    0.979688    1.461302
H      -2.485747    1.708324    2.276848
H      -3.568416    0.728967    1.256562
H      -1.977583    0.082081    1.763713
C       0.364090    1.700907   -2.480279
H       0.133356    2.372940   -3.309857
H       1.341042    1.967312   -2.058134
H       0.389437    0.673921   -2.851983
H      -2.848110    3.477231    0.323666
H      -1.260068    3.860784   -1.922681
C       0.971034    0.631638    2.019872
H       0.004153    1.087778    2.292456
H       1.491906    0.414756    2.966677
C       1.777681    1.619789    1.218985
C       1.277587    2.884964    0.916273
C       3.043827    1.263053    0.741570
C       2.012639    3.774294    0.135992
H       0.297083    3.175488    1.296009
C       3.777807    2.143736   -0.045001
H       3.455733    0.287430    1.001118
C       3.261797    3.402117   -0.352606
H       1.610930    4.760752   -0.086577
H       4.762887    1.857276   -0.405385
H       3.840911    4.095530   -0.957333
H       1.214788   -0.430535   -0.888641
O       0.811942   -0.622576    1.393586
H       1.306388   -0.463112    0.029277
45
TS-IV (2)   scf done:  -978.501931
Ru     -0.230769   -1.104380   -0.324819
N      -0.525471    1.924728   -0.955972
N      -1.682663    1.412271    0.780931
C      -0.864031    0.871943   -0.160110
C      -1.101036    3.096535   -0.499518
C      -1.826747    2.773876    0.592704
C       0.072667   -3.264783   -0.889177
C      -0.354951   -3.202074    0.444608
C      -1.549903   -2.503988    0.790977
C      -2.303281   -1.871173   -0.221603
C      -1.876829   -1.904662   -1.577332
C      -0.670503   -2.571212   -1.892439
H       0.277233   -3.604838    1.231763
H      -1.854451   -2.432309    1.831227
H      -2.430397   -1.373771   -2.345100
H      -0.289511   -2.533842   -2.909682
H      -3.185386   -1.295084    0.044595
H       1.013848   -3.743693   -1.140379
C      -2.349226    0.723608    1.875069
H      -2.305217    1.351717    2.769131
H      -3.395396    0.522103    1.621011
H      -1.817298   -0.201438    2.097171
C       0.340481    1.891909   -2.124485
H       0.164096    2.794864   -2.712378
H       1.395461    1.861981   -1.832550
H       0.106846    1.022271   -2.743033
H      -2.433535    3.378924    1.251041
H      -0.944554    4.042586   -0.997184
C       1.597578    0.447397    1.697266
H       2.665827    0.464915    1.974670
H       1.435950    1.345978    1.068266
C       0.766428    0.571405    2.945603
C       0.389000    1.827665    3.421015
C       0.400032   -0.564545    3.669572
C      -0.342294    1.951080    4.599246
H       0.677106    2.719479    2.862047
C      -0.343361   -0.445565    4.840574
H       0.718557   -1.541789    3.309166
C      -0.716677    0.811959    5.308678
H      -0.617814    2.936999    4.967016
H      -0.616463   -1.335841    5.402931
H      -1.285304    0.905126    6.230518
H       1.091669   -0.466628   -1.308399
O       1.394138   -0.747287    0.991379
H       1.450001   -0.510284   -0.490905
45
Ru-dihydrogen-alkoxyde (1)   scf done:  -978.506927
Ru     -0.507897   -0.903405   -1.332860
N      -1.745428    1.937402   -1.110141
N      -1.302943    1.144674    0.840221
C      -1.241352    0.845590   -0.477347
C      -2.095224    2.915598   -0.194788
C      -1.817965    2.414309    1.028392
C      -0.465956   -2.673667   -2.758492
C      -0.238001   -3.146429   -1.459081
C      -1.160932   -2.812900   -0.416448
C      -2.299500   -2.038412   -0.704152
C      -2.518036   -1.541553   -2.023655
C      -1.593855   -1.846499   -3.042961
H       0.654817   -3.721186   -1.233530
H      -0.969252   -3.139123    0.602123
H      -3.368793   -0.897112   -2.226814
H      -1.729565   -1.439675   -4.041235
H      -2.973939   -1.752145    0.099100
H       0.262792   -2.873831   -3.539409
C      -0.861580    0.316623    1.956586
H       0.196739    0.490158    2.167011
H      -1.475091    0.563360    2.826736
H      -0.994870   -0.737333    1.708111
C      -1.834506    2.132642   -2.547601
H      -2.592425    2.890821   -2.755414
H      -0.876701    2.472518   -2.956986
H      -2.125982    1.201245   -3.038079
H      -1.944769    2.836073    2.014947
H      -2.510954    3.864996   -0.499846
C       1.730026   -1.474680    0.519330
H       1.099820   -2.207201    1.068279
H       2.279847   -2.050234   -0.254868
C       2.703788   -0.868278    1.491043
C       2.536256   -1.023672    2.866788
C       3.770470   -0.100534    1.019143
C       3.422036   -0.428321    3.760359
H       1.708963   -1.628701    3.241052
C       4.654451    0.497718    1.907457
H       3.902121    0.020568   -0.055536
C       4.481341    0.334025    3.280490
H       3.287729   -0.562975    4.831011
H       5.486875    1.087844    1.531590
H       5.176855    0.798393    3.975241
O       0.977975   -0.444480   -0.049064
H       0.793606   -0.217611   -2.354695
H       0.261351    0.412838   -2.274884
45
Ru-dihydrogen-alkoxyde (2)   scf done:  -978.511338
Ru     -0.455834   -0.878977   -1.639151
N      -1.479063    1.961842   -0.879811
N      -0.566448    0.992118    0.808930
C      -0.844417    0.819779   -0.504843
C      -1.580159    2.839301    0.187298
C      -1.005318    2.227491    1.246064
C      -0.621088   -2.849672   -2.776295
C      -0.119265   -3.105637   -1.499324
C      -0.808795   -2.610034   -0.347429
C      -2.040876   -1.930031   -0.504559
C      -2.558091   -1.653094   -1.794316
C      -1.804927   -2.054656   -2.921814
H       0.850642   -3.579408   -1.379239
H      -0.387873   -2.761391    0.641534
H      -3.473034   -1.081020   -1.913270
H      -2.141447   -1.776608   -3.917086
H      -2.549013   -1.536544    0.373150
H      -0.063290   -3.157155   -3.655665
C       0.144265    0.059336    1.677131
H       0.795241    0.635407    2.341849
H      -0.567498   -0.524419    2.271246
H       0.775768   -0.577323    1.053310
C      -1.942415    2.281576   -2.219573
H      -1.102227    2.552982   -2.869064
H      -2.478794    1.432036   -2.650095
H      -2.623838    3.132662   -2.162740
H      -0.853768    2.555666    2.264504
H      -2.045000    3.809645    0.089143
C       2.175655    0.556964   -1.268109
H       3.008174    0.344134   -1.964355
H       1.568941    1.349288   -1.746261
C       2.719811    1.104007    0.024875
C       3.597528    0.329110    0.787738
C       2.322318    2.347711    0.513106
C       4.050619    0.780719    2.020944
H       3.918902   -0.638954    0.405219
C       2.772872    2.805736    1.749440
H       1.649016    2.967728   -0.082045
C       3.634292    2.019096    2.508223
H       4.737057    0.170936    2.603735
H       2.459011    3.781186    2.115599
H       3.993106    2.374935    3.470934
O       1.458156   -0.632929   -1.057511
H       0.283993   -0.201790   -3.114740
H      -0.218970    0.412799   -2.866094
45
Ru-dihydrogen-alkoxyde (3)   scf done:  -978.517384
Ru     -0.265516   -0.725726   -0.352012
N      -1.256312    2.068215   -1.277563
N      -2.305555    1.412705    0.481641
C      -1.345102    1.035830   -0.398173
C      -2.131999    3.083385   -0.932402
C      -2.791937    2.669506    0.171936
C       0.615755   -2.803107   -0.690347
C      -0.259862   -2.854687    0.396248
C      -1.599050   -2.368590    0.270199
C      -2.057289   -1.884481   -0.976690
C      -1.178647   -1.810777   -2.086783
C       0.167955   -2.213662   -1.914556
H       0.103788   -3.157905    1.373850
H      -2.254188   -2.364326    1.135656
H      -1.513829   -1.389976   -3.029840
H       0.871509   -2.085272   -2.732995
H      -3.068330   -1.493149   -1.063986
H       1.650949   -3.109566   -0.578775
C      -2.762938    0.639227    1.630496
H      -3.088326    1.333476    2.408888
H      -3.608988    0.001937    1.351647
H      -1.921757    0.043862    1.999727
C      -0.329007    2.174152   -2.392835
H      -0.680146    2.958199   -3.066763
H       0.675112    2.434231   -2.034061
H      -0.293566    1.231921   -2.945732
H      -3.563644    3.144428    0.760359
H      -2.205394    3.995565   -1.506647
C       0.595238    1.018447    2.009344
H      -0.211485    1.780005    1.986270
H       0.873765    0.898478    3.070546
C       1.775349    1.557548    1.247458
C       1.692047    2.760944    0.546610
C       2.952821    0.806194    1.163264
C       2.755277    3.201392   -0.239454
H       0.776463    3.352618    0.614356
C       4.013659    1.238532    0.373554
H       3.021819   -0.128529    1.719376
C       3.913152    2.434163   -0.335774
H       2.683414    4.146590   -0.773769
H       4.925948    0.649257    0.318536
H       4.743748    2.774729   -0.948825
H       0.909912    0.277058   -1.207274
O       0.159670   -0.239110    1.585472
H       1.309676    0.134574   -0.484805


