97
Complex 1

SCF (B3PW91) =  	-2513.60454789
E(SCF)+ZPE(0 K)=  	-2512.772213
H(298 K)=  		-2512.719145
G(298 K)=  		-2512.854345
Lowest Frequency =	 13.6126cm-1

Fe       -0.115210    1.295284   -0.165775
Al        0.102270   -0.909906   -0.365769
H       -1.308152    0.406384    0.234872
H        0.783076    0.475023    0.823881
N       -1.241955   -2.344137    0.007351
C       -1.017699   -3.633248    0.283642
C        0.262541   -4.185085    0.406436
H        0.316493   -5.248018    0.605806
C        1.476622   -3.489350    0.376081
N        1.563683   -2.176963    0.139032
C       -2.189189   -4.559465    0.509208
H       -2.787366   -4.218776    1.360472
H       -1.852084   -5.578412    0.705237
H       -2.860609   -4.569461   -0.354120
C        2.731792   -4.279971    0.659204
H        3.466697   -4.151960   -0.140828
H        2.510154   -5.342689    0.768313
H        3.211632   -3.927763    1.577915
C       -2.609561   -1.922430   -0.026097
C       -3.199804   -1.419819    1.144242
C       -4.531229   -1.002826    1.094716
C       -5.287325   -1.092020   -0.077336
C       -4.672676   -1.602940   -1.222459
C       -3.336994   -2.010137   -1.221838
C        2.863033   -1.587714    0.246942
C        3.679255   -1.491667   -0.890351
C        4.951459   -0.928867   -0.754857
C        5.425327   -0.468382    0.474744
C        4.592413   -0.587769    1.590677
C        3.309896   -1.132060    1.498882
P        1.700095    2.344862   -0.752596
C        3.007035    2.475691    0.544035
C        1.641778    4.126766   -1.281008
C        2.718035    1.703426   -2.155331
P       -0.750511    2.421665    1.538354
C       -2.563277    2.409695    1.916489
C       -0.431686    4.241353    1.733546
P       -1.407266    2.100838   -1.708784
C       -1.955880    3.878578   -1.642174
C       -3.061103    1.315283   -1.903378
C       -0.851456    2.059408   -3.477950
C       -0.089495    1.863756    3.174168
H       -4.990099   -0.601973    1.996637
H       -5.239499   -1.662968   -2.149539
H       -3.537434    1.222797   -0.924868
H       -3.708676    1.873443   -2.588799
H       -2.915127    0.305539   -2.285674
H       -2.550744    4.037763   -0.738642
H       -1.088520    4.540045   -1.596291
H       -2.565436    4.146503   -2.512515
H       -0.580294    1.029678   -3.723929
H       -1.630908    2.414725   -4.162177
H        0.038347    2.682315   -3.603643
H        1.092815    4.215816   -2.222376
H        1.128217    4.727537   -0.527888
H        2.650824    4.526610   -1.430713
H        3.094347    0.721056   -1.872071
H        2.079773    1.586769   -3.033965
H        3.563292    2.360934   -2.392656
H        3.273264    1.465900    0.859678
H        3.901916    2.996553    0.185021
H        2.600575    3.008320    1.408720
H       -2.799781    2.923416    2.855377
H       -3.105909    2.891176    1.098526
H       -2.897929    1.371300    1.962944
H        0.647369    4.420041    1.744320
H       -0.859530    4.781503    0.885459
H       -0.862626    4.633585    2.661851
H       -0.362594    0.817242    3.328059
H        1.001804    1.922722    3.143299
H       -0.469678    2.464849    4.008375
H        4.943582   -0.231676    2.557301
H        5.584148   -0.844158   -1.636192
C        3.181426   -1.988706   -2.219906
H        2.975375   -3.064923   -2.198174
H        2.239098   -1.494159   -2.486702
H        3.908833   -1.795473   -3.012565
C        2.413491   -1.223155    2.701611
H        2.100014   -2.253565    2.902607
H        2.909800   -0.835877    3.595233
H        1.502528   -0.639491    2.529292
C        6.776690    0.185171    0.589815
H        7.237328   -0.011709    1.562876
H        7.461676   -0.164443   -0.188376
H        6.689883    1.273740    0.485277
C       -2.394882   -1.336792    2.409807
H       -1.504280   -0.720657    2.242680
H       -2.975770   -0.896704    3.224678
H       -2.044168   -2.323591    2.732683
C       -2.667456   -2.495901   -2.478192
H       -1.802405   -1.864598   -2.718486
H       -2.284170   -3.516908   -2.372535
H       -3.355318   -2.475812   -3.327482
C       -6.732408   -0.667914   -0.101278
H       -7.010976   -0.252759   -1.074775
H       -7.397296   -1.518945    0.092056
H       -6.940650    0.088500    0.661314
 
17
3,5-dimethylpyridine

SCF (B3PW91) =  	-326.824387808
E(SCF)+ZPE(0 K)=  	-326.680354
H(298 K)=  		-326.671467
G(298 K)=  		-326.714145
Lowest Frequency = 	 31.6695cm-1

C       -1.137495   -0.730237    0.095404
C       -1.211092    0.665669    0.038686
C       -0.001008    1.358310   -0.028574
C        1.211320    0.666383   -0.036862
C        1.142260   -0.729550    0.024588
N        0.003499   -1.423592    0.089273
H       -0.002754    2.446283   -0.075027
H       -2.055250   -1.316120    0.148391
H        2.061904   -1.314853    0.020677
C       -2.531206    1.384620    0.050831
H       -2.652149    2.003961   -0.844571
H       -3.368764    0.682848    0.089029
H       -2.610664    2.049484    0.917936
C        2.529166    1.386066   -0.108164
H        2.658292    2.059151    0.746482
H        3.368216    0.685052   -0.112393
H        2.597153    1.996919   -1.014955
 
114
Complex 6'

SCF (B3PW91) =  	-2840.46744015
E(SCF)+ZPE(0 K)=  	-2839.490690
H(298 K)=  		-2839.429198
G(298 K)=  		-2839.581049
Lowest Frequency = 	 19.4410cm-1

Fe       -1.333397   -0.695845    0.581183
Al        0.670707    0.431343    0.052464
H       -1.080560    0.845517    0.618592
H       -0.707888   -0.737187   -0.833507
N        0.638165    1.925092   -1.259066
C        1.802585    2.361728   -1.754201
C        2.943071    1.558940   -1.881795
H        3.821517    2.035082   -2.299701
C        3.022334    0.176568   -1.673096
N        2.092107   -0.521125   -1.014984
C        1.905701    3.778763   -2.262857
H        1.281646    3.941519   -3.146734
H        2.937248    4.027975   -2.516924
H        1.553443    4.469273   -1.490929
C        4.205717   -0.539190   -2.280864
H        4.794492   -1.058090   -1.519638
H        4.855703    0.159902   -2.809013
H        3.866675   -1.302274   -2.989350
C       -0.512205    2.701363   -1.597149
C       -1.053978    2.552939   -2.889020
C       -2.154053    3.327535   -3.264026
C       -2.718478    4.267076   -2.400171
C       -2.148516    4.414473   -1.134380
C       -1.063226    3.642231   -0.708334
C        2.212037   -1.943234   -1.034905
C        3.030169   -2.620267   -0.114544
C        3.120472   -4.015965   -0.191390
C        2.430309   -4.752941   -1.151052
C        1.649232   -4.052481   -2.075723
C        1.535371   -2.663380   -2.040389
P       -1.590737   -2.871526    0.472966
C       -1.856094   -3.641486   -1.182452
C       -2.965249   -3.732396    1.377754
C       -0.178640   -3.858292    1.107998
P       -3.207681   -0.174841   -0.433307
C       -3.859318    1.518324   -0.134287
C       -4.772709   -1.145740   -0.207870
P       -1.928112   -0.445007    2.676710
C       -3.703066   -0.436479    3.209197
C       -1.379058    1.153019    3.409426
C       -1.315418   -1.650537    3.944388
C       -3.145325   -0.188424   -2.272112
H       -2.574052    3.195888   -4.259665
H       -2.567200    5.146121   -0.445536
H       -1.952444    1.952710    2.932572
H       -1.533029    1.193416    4.492929
H       -0.324746    1.311104    3.169761
H       -4.261567    0.325990    2.661360
H       -4.146850   -1.411840    2.992069
H       -3.794123   -0.237500    4.282484
H       -0.266532   -1.881217    3.766552
H       -1.434429   -1.253039    4.957727
H       -1.883513   -2.580669    3.873103
H       -2.877730   -3.558161    2.451448
H       -3.936771   -3.358247    1.053531
H       -2.923758   -4.812328    1.199341
H        0.726068   -3.537988    0.594434
H       -0.059736   -3.643736    2.172981
H       -0.325854   -4.934129    0.965744
H       -1.044205   -3.345827   -1.844286
H       -1.888957   -4.733995   -1.115518
H       -2.798726   -3.282980   -1.604515
H       -4.788024    1.706023   -0.683428
H       -4.033719    1.663438    0.934791
H       -3.099291    2.231921   -0.451111
H       -4.646959   -2.154248   -0.610203
H       -5.031035   -1.222403    0.850004
H       -5.599792   -0.665057   -0.741017
H       -2.447258    0.586495   -2.584341
H       -2.765708   -1.154373   -2.612517
H       -4.125626    0.007842   -2.719599
H        1.119463   -4.603287   -2.850935
H        3.749533   -4.535845    0.529304
C        1.918190    1.329857    1.460661
C        2.395874    0.807097    2.691506
C        3.315628    1.538876    3.448636
C        3.777914    2.780642    3.020628
C        3.252864    3.229761    1.808688
N        2.376741    2.549551    1.072260
H        0.083093   -1.010940    1.140984
H        3.560805    4.200566    1.413485
C       -0.428996    1.589347   -3.861149
H       -1.092378    1.393836   -4.708255
H        0.517515    1.976466   -4.257783
H       -0.190141    0.645503   -3.368207
C       -0.504108    3.818174    0.671002
H       -0.793003    2.971230    1.302060
H        0.589308    3.814501    0.663693
H       -0.874252    4.735805    1.137138
C       -3.928563    5.067354   -2.802892
H       -4.852107    4.559645   -2.497392
H       -3.931416    6.055521   -2.332295
H       -3.977120    5.207100   -3.887181
C        3.854717   -1.889870    0.909644
H        4.919304   -1.930863    0.647983
H        3.570443   -0.840477    0.992129
H        3.752024   -2.354149    1.894415
C        0.740352   -1.926180   -3.079923
H        0.315347   -2.611749   -3.818610
H       -0.072933   -1.367647   -2.603452
H        1.361563   -1.194539   -3.607969
C        2.488769   -6.256879   -1.172933
H        1.642424   -6.686575   -0.622420
H        2.441941   -6.646687   -2.194765
H        3.405143   -6.631805   -0.707416
H        3.679802    1.127014    4.390813
C        1.940232   -0.512851    3.254709
H        1.217982   -0.349033    4.062330
H        1.458264   -1.134807    2.498841
H        2.778308   -1.071072    3.685172
C        4.776272    3.582553    3.807785
H        4.423403    3.768923    4.828536
H        5.734389    3.055871    3.889406
H        4.968560    4.551744    3.337677
 
114
Complex 6

SCF (B3PW91) =  	-2840.48951402
E(SCF)+ZPE(0 K)=  	-2839.511327
H(298 K)=  		-2839.450903
G(298 K)=  		-2839.600507
Lowest Frequency =	 19.3150cm-1

Fe        8.918370   10.684414   11.637154
Al        8.904708    8.481871   12.303063
H        8.573972   10.194901   13.058186
H       10.167672    9.731283   11.570621
H        8.054181    9.542311   11.002243
N        7.748822    7.625113   13.487824
C        8.424072    6.441318   14.035147
C        8.661879    5.400408   12.948779
H        8.550680    4.358579   13.234197
C        9.049084    5.675748   11.668946
N        9.257840    6.953132   11.186403
C        7.610184    5.805090   15.164691
H        7.980815    4.814838   15.427290
H        6.581606    5.686387   14.815244
H        7.588830    6.422433   16.065693
C        9.265538    4.516630   10.723344
H        8.639069    4.607298    9.829089
H        9.032350    3.569066   11.213722
H       10.302066    4.477038   10.370143
C        6.609266    8.147584   14.113498
C        5.338499    7.884348   13.552971
C        4.192601    8.434895   14.132603
H        3.221628    8.227185   13.684470
C        4.258077    9.235765   15.274986
C        5.515158    9.468737   15.837462
H        5.589638   10.088448   16.730523
C        6.685109    8.947631   15.277071
C        5.243379    7.018078   12.327058
H        5.534778    7.577565   11.430814
H        4.224025    6.648666   12.176391
H        5.939354    6.176759   12.390837
C        3.016954    9.855417   15.862877
H        3.114436   10.005504   16.942895
H        2.134304    9.232082   15.687076
H        2.814011   10.837386   15.416232
C        8.022929    9.259594   15.887481
H        8.485619    8.378201   16.347084
H        7.940426   10.033693   16.656530
H        8.716321    9.600427   15.115081
C        9.716069    7.073489    9.850587
C       11.092977    7.012507    9.562792
C       11.518928    7.085438    8.233583
H       12.584907    7.032053    8.017873
C       10.616954    7.250003    7.179872
C        9.255817    7.322575    7.486625
H        8.534704    7.444303    6.679777
C        8.790080    7.226538    8.800601
C       12.088190    6.912150   10.684518
H       12.189669    7.885697   11.177538
H       13.075238    6.613617   10.319420
H       11.765149    6.209535   11.457783
C       11.100328    7.393510    5.760760
H       11.287911    8.446538    5.515031
H       10.362489    7.019579    5.043994
H       12.036645    6.850705    5.597711
C        7.318865    7.262442    9.107549
H        7.007768    6.374207    9.666550
H        6.720937    7.328750    8.193772
H        7.081873    8.121455    9.745025
C        9.874939    6.848906   14.408352
N       10.300758    7.905611   13.685295
C       11.541619    8.394781   13.798613
H       11.770028    9.231415   13.144615
C       12.468769    7.880860   14.686047
C       12.054520    6.758845   15.417641
H       12.754067    6.295675   16.111689
C       10.786030    6.202606   15.278416
C       13.838494    8.477079   14.839412
H       13.998765    8.844476   15.859282
H       13.984725    9.317172   14.154506
H       14.618953    7.736160   14.634576
C       10.463573    4.940560   16.031234
H        9.710573    5.102770   16.807467
H       11.361424    4.545817   16.514167
H       10.081834    4.172532   15.351537
P       10.239134   12.087960   12.656810
C       12.014287   12.105803   12.138626
H       12.401981   11.084614   12.148415
H       12.624549   12.737323   12.792754
H       12.092567   12.479007   11.114250
C       10.423064   11.828661   14.472058
H        9.441127   11.941601   14.938029
H       11.127566   12.537348   14.920360
H       10.761621   10.807185   14.657485
C        9.917321   13.912042   12.657041
H        9.875437   14.284241   11.631474
H       10.696551   14.453990   13.203324
H        8.953765   14.113274   13.132052
P        7.014505   11.735029   11.872600
C        6.542461   12.196737   13.591752
H        6.508213   11.280806   14.185776
H        5.564147   12.687597   13.625486
H        7.293350   12.863055   14.024056
C        6.635695   13.322478   10.997268
H        7.375415   14.081735   11.261937
H        5.638779   13.688660   11.264256
H        6.671580   13.167492    9.915655
C        5.542528   10.745743   11.391344
H        5.660295   10.405321   10.359644
H        4.611472   11.312850   11.495236
H        5.506073    9.871319   12.044028
P        9.380878   11.260907    9.572223
C        9.706521   13.027927    9.113053
H        8.870724   13.666187    9.404784
H        9.868139   13.123950    8.034111
H       10.603914   13.381855    9.627326
C        8.118779   10.836093    8.298141
H        8.010315    9.750938    8.283353
H        8.412449   11.182689    7.301754
H        7.155940   11.278007    8.566651
C       10.874719   10.493142    8.833259
H       11.745402   10.751304    9.441108
H       11.036992   10.816999    7.799680
H       10.751424    9.411456    8.862410
 
