51
c model 
O       1.00145     -0.45004     -0.03493
Si     -0.13454      0.29945     -0.95750
O      -1.10138     -0.82493     -1.69608
Si     -2.63477     -0.98430     -2.29116
O      -2.67853     -0.57538     -3.89657
Si     -1.91479      0.41868     -4.97438
O      -1.92488     -0.29989     -6.44348
Si     -2.51393      0.12450     -7.97011
O       0.70338      1.18364     -2.06814
Si      0.58063      1.70661     -3.63042
O      -0.07772      3.22302     -3.66533
Si     -1.13739      4.15946     -2.80297
O      -0.74100      5.74411     -2.99517
O      -1.08357      1.28807     -0.02577
Si     -1.84467      2.75125     -0.12041
O      -1.06664      3.73601     -1.20126
O       2.07176      1.81185     -4.29501
Si      3.12362      0.71930     -5.03997
O      -0.34650      0.64840     -4.50237
O      -1.82601      3.45107      1.35980
Si     -1.26492      4.92510      1.96315
O      -3.42014      2.53149     -0.57512
Si     -4.34541      1.48365     -1.46421
O      -4.48402      2.01083     -3.02367
Si     -3.62513      2.87635     -4.14371
O      -4.64097      3.62704     -5.19525
O      -3.67120     -0.02481     -1.43299
O      -3.09143     -2.54643     -2.11921
Si     -3.72307     -3.71799     -3.15937
O      -5.85212      1.42216     -0.82754
Si     -6.49530      1.59912      0.72351
O      -2.68468      3.98092     -3.34569
O      -2.69448      1.87564     -5.06898
H      -4.97148     -3.21867     -3.80554
H      -2.71845     -4.07442     -4.20244
H      -4.02423     -4.90504     -2.31096
H       2.99096     -0.63464     -4.42842
H       2.81537      0.65177     -6.49771
H       4.50153      1.24700     -4.83406
H      -1.96892      6.05905      1.29690
H      -1.57023      4.91879      3.42129
H       0.20646      5.04632      1.74852
H      -6.63600      3.04871      1.04619
H      -5.61930      0.93791      1.73436
H      -7.83563      0.94917      0.70185
H      -5.20525      4.30180     -4.80643
H       0.20049      5.90786     -3.10367
H      -3.99107      0.31981     -7.91681
H      -1.85015      1.37061     -8.45095
H      -2.17790     -1.01421     -8.87024
H       0.65098     -1.02132      0.65484
13
THF 
C      -0.18412      1.73579      0.46953
C       0.73348      2.34954      1.52888
C       1.91627      2.81626      0.67674
C       1.99716      1.69510     -0.35682
O       0.66037      1.25689     -0.57442
H      -0.87601      2.48833      0.06131
H      -0.78474      0.90323      0.85569
H       1.06028      1.58508      2.24319
H       0.25267      3.15430      2.09207
H       2.84280      2.94241      1.24404
H       1.68251      3.76965      0.18904
H       2.60933      0.85987      0.01985
H       2.42112      2.01732     -1.31483
2
HCl 
Cl      2.77539      2.33608      2.31012
H       2.19907      1.20482      2.13348
28
HN(SiMe3)2 
N      -1.37068     -5.78645      3.70481
Si     -0.66813     -7.03942      2.68290
C      -1.94860     -7.78825      1.50316
Si     -2.30714     -5.81780      5.19816
C      -3.16273     -4.13421      5.34786
C      -3.60412     -7.19543      5.13171
C      -1.20574     -6.08794      6.71663
C       0.70388     -6.22170      1.66436
C       0.05482     -8.41891      3.75845
H      -1.49679     -8.54956      0.85723
H      -2.76638     -8.26099      2.05672
H      -2.38351     -7.01575      0.86042
H       1.17131     -6.94574      0.98857
H       0.31142     -5.40503      1.04820
H       1.48538     -5.81216      2.31230
H       0.48873     -9.20777      3.13429
H       0.84231     -8.03049      4.41154
H      -0.70922     -8.88489      4.38945
H      -0.68424     -7.04895      6.66164
H      -0.44829     -5.30102      6.79341
H      -1.79656     -6.08005      7.63962
H      -4.18768     -7.22186      6.05852
H      -4.29583     -7.03655      4.29861
H      -3.14520     -8.18172      5.00617
H      -3.74371     -4.07616      6.27440
H      -2.43454     -3.31574      5.36594
H      -3.84667     -3.96136      4.51070
H      -1.21814     -4.84941      3.35114
69
Complex 1 
N      -0.28600     -1.26846      0.02958
Si      1.47174     -1.49379      0.07645
C       2.39495      0.16696      0.16559
Al     -1.26008     -0.76073     -1.43984
Si     -4.07233     -0.72284     -2.81313
C      -5.46425     -1.79989     -3.53497
N      -2.74870     -1.66008     -2.04915
Si     -2.96869     -3.40440     -1.76509
C      -1.35312     -4.22792     -1.20785
Si     -1.11780     -1.05601      1.59971
C      -1.30732     -2.69742      2.53704
C      -4.28392     -3.74479     -0.43918
C      -3.44938     -4.38635     -3.32843
C      -4.93733      0.44798     -1.60202
C      -3.42237      0.27166     -4.29739
C      -0.23864      0.19365      2.72750
C      -2.87108     -0.38007      1.35186
C       2.04861     -2.53428      1.55950
C       2.13742     -2.45618     -1.42460
H      -1.85545     -2.51985      3.46986
H      -1.87962     -3.42290      1.95060
H      -0.35095     -3.15690      2.79701
H      -0.83209      0.33541      3.63825
H       0.76400     -0.11617      3.03470
H      -0.15884      1.16341      2.22602
H      -3.40200     -0.45033      2.30865
H      -2.86392      0.67052      1.04983
H      -3.44700     -0.94293      0.61267
H       3.14242     -2.60181      1.52120
H       1.78383     -2.11010      2.53132
H       1.65397     -3.55421      1.51258
H       3.46999      0.02996      0.00120
H       2.02258      0.88548     -0.57149
H       2.26323      0.62751      1.14938
H       3.17288     -2.74689     -1.21369
H       1.56503     -3.37402     -1.58887
H       2.14472     -1.87982     -2.35202
H      -3.19180     -5.43843     -3.15809
H      -4.51457     -4.34301     -3.56250
H      -2.89571     -4.05655     -4.21424
H      -1.57485     -5.26418     -0.92690
H      -0.62380     -4.26585     -2.02488
H      -0.88880     -3.72366     -0.35930
H      -4.43863     -4.82364     -0.32311
H      -3.98020     -3.34307      0.53236
H      -5.24881     -3.29642     -0.69513
H      -5.72682      0.99587     -2.12973
H      -5.40846     -0.10877     -0.78532
H      -4.24870      1.17633     -1.16949
H      -6.24908     -1.10997     -3.86794
H      -5.14757     -2.37924     -4.40583
H      -5.92107     -2.48086     -2.81139
H      -4.24276      0.85202     -4.73492
H      -2.63480      0.97469     -4.01538
H      -3.04378     -0.39624     -5.07951
Cl     -1.46074      1.41620     -1.44774
O      -0.09577     -0.84377     -3.03440
C      -0.25786     -1.84554     -4.08749
C       0.77741      0.24042     -3.49722
C       0.24269     -1.16047     -5.34585
C       1.36028     -0.26535     -4.80664
H      -1.31109     -2.12281     -4.09520
H       0.58929     -1.88203     -6.09001
H      -0.55246     -0.55626     -5.79433
H       1.61252      0.56027     -5.47694
H       2.26943     -0.85015     -4.63008
H       0.15533      1.12828     -3.62265
H       1.51666      0.42519     -2.71705
H       0.35653     -2.70944     -3.81604
120
Al---Cl Silanolysis Adduct 
C       1.36463     -4.99608     -0.10244
C       1.92966     -3.77595     -0.83221
C       1.81771     -2.68483      0.21768
O       1.99724     -3.38546      1.50067
C       1.93839     -4.83483      1.29299
Al      1.92604     -2.57442      3.28210
O      -1.30345     -0.97502      0.11374
Si     -1.37491      0.33409     -0.87021
O      -2.24507      1.55789     -0.16325
Si     -2.32657      3.21068     -0.14946
O      -3.41211      3.74696     -1.27654
Si     -4.03909      3.28972     -2.74059
O      -3.17647      3.96352     -3.97765
Si     -1.64549      4.48357     -4.33338
O      -0.92826      5.01878     -2.93902
Si      0.04507      4.44402     -1.73821
O      -0.83782      3.85902     -0.46513
Cl      0.56435     -0.91615      2.73354
N       3.55103     -1.83741      3.69444
Si      4.91358     -1.65377      2.57158
C       6.57844     -1.41794      3.45806
N       1.10862     -3.89873      4.25968
Si     -0.67950     -3.91763      4.40038
C      -1.35054     -2.44263      5.38139
Si      3.61019     -0.86900      5.19803
C       4.05640      0.94727      4.86769
C       1.92314     -0.83959      6.06079
C       4.83246     -1.58110      6.46639
C       5.19757     -3.19651      1.49652
C       4.68785     -0.16374      1.41215
Si      2.06210     -5.09696      5.17244
C       1.97624     -4.79388      7.04401
C       1.54265     -6.90267      4.84727
C       3.88972     -5.07006      4.66166
C      -1.49425     -3.97834      2.68525
C      -1.36651     -5.45023      5.29330
O      -2.11123     -0.17575     -2.25709
Si     -3.08351      0.41354     -3.45307
O      -2.16966      0.96603     -4.72086
Si     -0.68235      1.61670     -5.03017
O       0.40102      1.09964     -3.89416
Si      1.01738      1.57210     -2.43334
O       2.56156      1.03530     -2.30191
Si      4.06272      1.66104     -2.75660
O       0.15019      0.89673     -1.20524
O      -4.01786      1.64232     -2.86166
O      -4.05210     -0.79663     -3.97708
Si     -4.49112     -1.39889     -5.49134
O      -5.57964      3.82896     -2.86054
Si     -6.81068      4.20035     -1.76751
O       1.00231      3.22480     -2.32765
O       0.96398      5.71348     -1.23871
O      -2.82052      3.71853      1.32568
Si     -3.15420      2.95865      2.79784
O      -0.76701      3.27019     -5.02527
O      -0.18076      1.10709     -6.50217
Si      0.17256      1.87243     -7.96641
O      -1.68759      5.68840     -5.45103
H       4.77596     -0.99113      7.38879
H       4.57903     -2.61517      6.71991
H       5.86997     -1.56433      6.12534
H       4.00570      1.50850      5.80799
H       5.05979      1.08754      4.45591
H       3.33637      1.39164      4.17317
H       2.05622     -0.36959      7.04240
H       1.18808     -0.25150      5.50555
H       1.50905     -1.83774      6.22537
H       7.35329     -1.29876      2.69142
H       6.62188     -0.53643      4.10257
H       6.84133     -2.29494      4.05774
H       5.45022     -0.17371      0.62441
H       3.70297     -0.14878      0.93511
H       4.78912      0.77581      1.96377
H       6.15776     -3.08280      0.98065
H       5.25825     -4.09996      2.11058
H       4.43339     -3.34735      0.73186
H       2.38613     -7.54936      5.11682
H       0.68165     -7.22373      5.43606
H       1.31746     -7.08772      3.79134
H       4.44831     -5.70046      5.36351
H       4.02740     -5.50273      3.66453
H       4.32464     -4.06963      4.66578
H       2.50162     -5.59147      7.58169
H       2.44619     -3.84311      7.31341
H       0.94557     -4.76961      7.41133
H      -0.98589     -2.46314      6.41368
H      -1.07170     -1.48440      4.93928
H      -2.44495     -2.49802      5.41400
H      -2.44171     -5.27698      5.42242
H      -1.25225     -6.36723      4.70998
H      -0.94589     -5.61672      6.28886
H      -2.58359     -4.00088      2.80462
H      -1.25637     -3.12205      2.05081
H      -1.21004     -4.89541      2.15658
H       1.32971     -5.24159      2.09901
H       1.66320     -5.94525     -0.55456
H       0.27113     -4.95426     -0.07427
H       1.36909     -3.51507     -1.73312
H       2.97423     -3.94493     -1.11498
H       0.82965     -2.22443      0.22652
H       2.58498     -1.91356      0.15216
H       2.96163     -5.21543      1.36590
H      -5.57951     -2.38664     -5.24789
H      -4.98502     -0.29758     -6.36848
H      -3.32475     -2.07206     -6.13337
H       5.00872      0.50978     -2.77982
H       3.98202      2.28362     -4.11031
H       4.51571      2.67302     -1.75940
H      -3.50404      4.04782      3.75254
H      -4.30602      2.02354      2.64408
H      -1.95419      2.21692      3.27977
H      -6.91565      3.14632     -0.71634
H      -8.07154      4.26177     -2.55865
H      -6.54087      5.52285     -1.13239
H      -2.05244      6.52112     -5.13734
H       1.30012      5.63451     -0.34102
H       0.54486      0.78739     -8.91760
H      -1.02385      2.60687     -8.46936
H       1.31543      2.81506     -7.79379
H      -0.84627     -0.84828      0.96291
120
Al---Cl Silanolysis TS 
C      -0.67337     -1.64743     -5.58133
C       0.66093     -0.97725     -5.24534
C       0.41814     -0.42898     -3.85333
O      -0.46646     -1.42628     -3.22456
C      -1.10697     -2.25186     -4.25599
Al     -1.24067     -1.17509     -1.46039
O      -2.39778      0.33136     -2.60712
Si     -3.24668      0.90894     -3.90674
O      -4.41688      1.95161     -3.39730
Si     -5.21553      3.35237     -3.77408
O      -6.61252      2.99283     -4.58034
Si     -7.22713      1.79112     -5.54008
O      -6.99941      2.15106     -7.13646
Si     -5.94541      2.96947     -8.11654
O      -5.27603      4.21515     -7.25447
Si     -3.95362      4.56288     -6.33541
O      -4.24262      4.29670     -4.72753
Cl     -0.57088      1.70085     -1.13245
N       0.18488     -1.42868     -0.33024
Si      1.89496     -1.71350     -0.74598
C       2.84439     -2.66063      0.60641
N      -2.72167     -2.22637     -1.16864
Si     -4.30450     -1.68374     -0.51843
C      -4.59973     -2.29326      1.27335
Si     -0.06119     -1.01887      1.40236
C       1.24202      0.19316      2.06816
C      -1.69320     -0.12441      1.73993
C      -0.09333     -2.58692      2.47723
C       2.19052     -2.86829     -2.23798
C       2.82551     -0.08068     -1.06716
Si     -2.59842     -4.00028     -1.37219
C      -3.45486     -5.01469     -0.01358
C      -3.37902     -4.58597     -3.01691
C      -0.80561     -4.60652     -1.35306
C      -4.54142      0.19696     -0.45980
C      -5.74833     -2.34710     -1.56052
O      -3.91998     -0.36711     -4.71285
Si     -5.25774     -0.63160     -5.65877
O      -4.90732     -0.35411     -7.25141
Si     -3.96983      0.57778     -8.24352
O      -2.57000      0.97564     -7.45524
Si     -1.96362      2.15985     -6.47401
O      -0.34929      2.27728     -6.73670
Si      0.64888      3.53176     -7.28175
O      -2.19084      1.71613     -4.89777
O      -6.48741      0.35671     -5.17431
O      -5.67335     -2.19961     -5.45584
Si     -6.61495     -3.31163     -6.31610
O      -8.83543      1.65379     -5.28083
Si     -9.88194      2.05128     -4.01385
O      -2.67441      3.61357     -6.80495
O      -3.61197      6.15002     -6.59011
O      -5.61699      4.15783     -2.41467
Si     -4.80099      4.71216     -1.03545
O      -4.77816      1.95016     -8.68660
O      -3.59252     -0.29221     -9.57461
Si     -3.82791     -0.09266    -11.23810
O      -6.71425      3.54147     -9.45061
H      -0.30610     -2.31513      3.51789
H      -0.88649     -3.26417      2.14346
H       0.84812     -3.14071      2.46344
H       0.98892      0.43278      3.10792
H       2.27172     -0.17027      2.05733
H       1.19645      1.12105      1.48973
H      -1.75623      0.03130      2.82384
H      -1.71244      0.85531      1.25625
H      -2.57707     -0.69256      1.45030
H       3.87386     -2.78572      0.24832
H       2.89513     -2.16469      1.57738
H       2.42589     -3.66144      0.75243
H       3.63884     -0.21672     -1.78941
H       2.15387      0.70515     -1.42485
H       3.27100      0.28833     -0.13818
H       3.23999     -2.75891     -2.53642
H       2.04602     -3.90996     -1.93767
H       1.57240     -2.68659     -3.11677
H      -3.83167     -5.57426     -2.87791
H      -4.16022     -3.90748     -3.36840
H      -2.63543     -4.68566     -3.81382
H      -0.81714     -5.69383     -1.49450
H      -0.18322     -4.18159     -2.14274
H      -0.32392     -4.38494     -0.39778
H      -3.23865     -6.06970     -0.22146
H      -3.07184     -4.78812      0.98464
H      -4.54186     -4.90370      0.00289
H      -5.28144     -3.14826      1.29767
H      -3.67972     -2.58924      1.78260
H      -5.05877     -1.49138      1.86162
H      -6.68519     -1.94361     -1.15805
H      -5.66980     -2.03412     -2.60540
H      -5.82859     -3.43816     -1.54019
H      -5.37177      0.38357      0.23200
H      -3.67679      0.75248     -0.09000
H      -4.82218      0.60822     -1.42959
H      -2.18286     -2.22929     -4.08243
H      -0.58305     -2.41225     -6.35682
H      -1.40049     -0.90812     -5.92292
H       0.91488     -0.17753     -5.94441
H       1.47623     -1.70793     -5.23820
H      -0.10762      0.52660     -3.86272
H       1.30766     -0.35151     -3.23040
H      -0.72836     -3.26730     -4.11863
H      -7.19408     -4.25090     -5.31716
H      -7.70085     -2.60564     -7.05643
H      -5.74253     -4.04989     -7.27381
H       2.03633      2.99123     -7.25022
H       0.27568      3.91610     -8.67325
H       0.53376      4.71069     -6.37609
H      -4.66714      6.19385     -1.14865
H      -5.64760      4.36819      0.14048
H      -3.45998      4.07445     -0.93522
H      -9.28854      1.65583     -2.70396
H     -11.14059      1.29384     -4.26016
H     -10.15410      3.51749     -4.02931
H      -7.34545      4.24888     -9.28898
H      -3.09843      6.57079     -5.89417
H      -3.18407     -1.26956    -11.88566
H      -5.28561     -0.06541    -11.54935
H      -3.18024      1.16839    -11.70040
H      -1.84076      1.08915     -2.13614
120
Al---Cl Silanolysis Product 
C       2.10334     -2.74784     -1.81309
C       3.47585     -2.10411     -1.60828
C       3.33034     -1.46025     -0.24317
O       2.44702     -2.37161      0.50067
C       1.77338     -3.28317     -0.43096
Al      1.70187     -1.86672      2.25209
O       1.06516     -0.29393      1.64279
Si      0.21107      0.36462      0.42895
O      -0.88889      1.46182      0.99848
Si     -1.61718      2.90277      0.66688
O      -3.04541      2.65138     -0.13058
Si     -3.74926      1.55396     -1.14813
O      -3.52502      1.99632     -2.72506
Si     -2.43804      2.80089     -3.67984
O      -1.68579      3.96519     -2.77444
Si     -0.33023      4.17245     -1.85879
O      -0.61867      3.84127     -0.26513
Cl      2.78148      2.34803      2.31199
N       3.15468     -1.59075      3.35493
Si      4.89405     -1.85932      3.09000
C       5.79378     -2.51220      4.63592
N       0.42293     -3.13840      2.66884
Si     -1.24366     -2.78745      3.23350
C      -1.43350     -2.88871      5.12794
Si      2.74789     -0.92262      4.96716
C       3.94523      0.42244      5.57424
C       1.07130     -0.03712      4.93643
C       2.63249     -2.29369      6.27379
C       5.36064     -3.19619      1.80196
C       5.76163     -0.25525      2.55060
Si      0.86193     -4.86633      2.79890
C       0.29149     -5.69998      4.40987
C       0.15691     -5.94949      1.39764
C       2.73611     -5.11797      2.76766
C      -1.89732     -1.08285      2.74350
C      -2.51549     -3.99576      2.50023
O      -0.56437     -0.79194     -0.48778
Si     -1.91477     -0.95611     -1.42313
O      -1.57981     -0.63094     -3.01231
Si     -0.60877      0.30528     -3.96614
O       0.82651      0.57060     -3.18836
Si      1.49889      1.66371     -2.14224
O       3.11580      1.68405     -2.42765
Si      4.21997      2.91555     -2.77648
O       1.25541      1.17190     -0.59038
O      -3.10809      0.05134     -0.88794
O      -2.39895     -2.51789     -1.29972
Si     -3.40429     -3.50916     -2.23078
O      -5.36071      1.50515     -0.86812
Si     -6.36296      1.93862      0.42050
O       0.87739      3.17299     -2.40544
O       0.10842      5.74769     -2.03460
O      -1.98416      3.69331      2.04908
Si     -1.18743      4.39391      3.36208
O      -1.33995      1.74565     -4.31746
O      -0.31231     -0.50883     -5.35425
Si     -0.47225     -0.15128     -6.99900
O      -3.19228      3.48017     -4.97245
H       2.30496     -1.88088      7.23480
H       1.90235     -3.04819      5.96491
H       3.58931     -2.79735      6.43461
H       3.59103      0.76811      6.55301
H       4.98267      0.10458      5.69690
H       3.92485      1.27934      4.89444
H       0.84165      0.27555      5.96197
H       1.09833      0.85966      4.31289
H       0.24251     -0.66323      4.60368
H       6.85364     -2.63097      4.37978
H       5.74023     -1.86888      5.51600
H       5.41420     -3.50110      4.91367
H       6.82196     -0.44742      2.34894
H       5.31760      0.17524      1.64755
H       5.70016      0.51162      3.32693
H       6.32975     -2.92484      1.36675
H       5.48648     -4.15898      2.30503
H       4.65496     -3.34986      0.98564
H       0.47191     -6.98527      1.57325
H      -0.93477     -5.93835      1.36591
H       0.51985     -5.66446      0.40667
H       2.94097     -6.17741      2.95938
H       3.19480     -4.86783      1.80895
H       3.22852     -4.52801      3.54449
H       0.72829     -6.70545      4.43513
H       0.63942     -5.16455      5.29774
H      -0.79295     -5.81589      4.48234
H      -1.48771     -3.91860      5.48788
H      -0.62184     -2.39168      5.66521
H      -2.36926     -2.39221      5.41093
H      -3.51372     -3.66262      2.80805
H      -2.48451     -3.98287      1.40657
H      -2.39964     -5.02808      2.84167
H      -2.88458     -0.97927      3.20933
H      -1.28767     -0.24102      3.07309
H      -2.04360     -1.00285      1.66506
H       0.71213     -3.28309     -0.18321
H       2.10832     -3.54317     -2.56266
H       1.37298     -1.99298     -2.11435
H       3.71550     -1.36029     -2.37156
H       4.26707     -2.86186     -1.59814
H       2.84729     -0.48442     -0.29352
H       4.25990     -1.37951      0.31681
H       2.19610     -4.27683     -0.26026
H      -3.97245     -4.53055     -1.30801
H      -4.49764     -2.70920     -2.85509
H      -2.59236     -4.17479     -3.29056
H       5.56746      2.28035     -2.74726
H       3.94869      3.47840     -4.13087
H       4.13976      3.99544     -1.75105
H      -0.14100      5.34210      2.88094
H      -2.22842      5.13267      4.13118
H      -0.57325      3.33530      4.21056
H      -5.80614      1.43655      1.70992
H      -7.68471      1.30610      0.15089
H      -6.50805      3.42226      0.47203
H      -3.76646      4.22338     -4.76539
H       0.68788      6.08144     -1.34319
H       0.11462     -1.31061     -7.72840
H      -1.91225      0.00238     -7.35330
H       0.27422      1.09589     -7.33286
H       2.19298      1.19287      2.13161
120
Al---N Silanolysis Adduct 
C       3.96238     -1.01049     -0.84518
C       5.03410     -0.17015     -0.15046
C       4.41913      0.07575      1.21443
O       3.62354     -1.13409      1.49355
C       3.50060     -1.92854      0.26968
Al      2.61857     -1.33308      3.19101
Cl      2.51821      0.80591      3.57930
N       0.95869     -2.07891      2.72905
Si      0.88546     -3.80639      2.20516
C       0.27781     -3.99740      0.41304
N       3.75378     -2.12726      4.40819
Si      3.17102     -2.18222      6.10085
C       1.78826     -0.92900      6.43117
Si     -0.64038     -1.49365      3.35791
C      -0.73611      0.37903      3.58657
C      -2.03398     -1.89681      2.12546
C      -1.15629     -2.29495      5.01485
Si      5.46489     -2.55731      4.20378
C       5.98599     -3.00855      2.43221
C       6.61852     -1.13100      4.70397
C       5.93033     -4.12507      5.17836
C       2.53069     -3.91826      6.52715
C       4.47408     -1.69595      7.39904
C       2.57282     -4.66193      2.32864
C      -0.25309     -4.90219      3.26151
O       0.89292     -0.42659      0.20339
Si     -0.21047      0.28275     -0.76529
O      -1.15513     -0.83986     -1.53879
Si     -2.65410     -1.00243     -2.21062
O      -2.60616     -0.64504     -3.82971
Si     -1.78524      0.30621     -4.90311
O      -1.72567     -0.45435     -6.35093
Si     -2.42513     -0.16424     -7.86250
O       0.69147      1.11212     -1.88100
Si      0.64729      1.59487     -3.45511
O       0.00680      3.11558     -3.56956
Si     -1.07904      4.10083     -2.79680
O      -0.67626      5.67887     -3.02682
O      -1.19489      1.32711      0.06014
Si     -1.93765      2.79249     -0.11558
O      -1.07923      3.73088     -1.18072
O       2.18968      1.62450     -4.01388
Si      2.89866      1.23391     -5.49569
O      -0.23415      0.53668     -4.37500
O      -2.02293      3.54687      1.33255
Si     -1.09479      4.70153      2.14415
O      -3.48440      2.57690     -0.65896
Si     -4.37793      1.50875     -1.55522
O      -4.43087      1.98670     -3.13649
Si     -3.50602      2.80653     -4.23698
O      -4.45585      3.53891     -5.36081
O      -3.72628     -0.00545     -1.44522
O      -3.13677     -2.55508     -2.02193
Si     -3.77593     -3.73099     -3.05111
O      -5.91435      1.48349     -0.99184
Si     -6.63850      1.79824      0.50099
O      -2.59065      3.92432     -3.42844
O      -2.54700      1.76415     -5.08471
H       2.15162     -3.94989      7.55487
H       1.71408     -4.20980      5.85955
H       3.31713     -4.67301      6.43529
H       3.99775     -1.77565      8.38380
H       5.37439     -2.31292      7.42128
H       4.77453     -0.65197      7.26657
H       1.36853     -1.14101      7.42179
H       2.19138      0.08686      6.43709
H       0.96242     -0.95242      5.71979
H       7.00585     -4.30422      5.06335
H       5.71908     -4.08083      6.24860
H       5.40755     -4.99602      4.76820
H       6.31170     -0.19941      4.21597
H       6.61798     -0.94813      5.78103
H       7.64897     -1.34907      4.40056
H       7.02393     -3.35750      2.48725
H       5.39279     -3.82593      2.01393
H       5.96514     -2.16262      1.74318
H       0.21165     -5.06904      0.18916
H      -0.71293     -3.56448      0.25656
H       0.94744     -3.55344     -0.32887
H       2.40929     -5.73739      2.19483
H       3.28196     -4.34844      1.56036
H       3.02979     -4.49955      3.30769
H      -0.18081     -5.91966      2.85877
H       0.06445     -4.93969      4.30685
H      -1.30672     -4.61697      3.23763
H      -1.96732     -3.01342      4.86326
H      -0.33865     -2.81686      5.51570
H      -1.52296     -1.52145      5.69817
H      -2.95882     -1.47781      2.53995
H      -1.88668     -1.43575      1.14553
H      -2.20357     -2.96527      1.97179
H      -1.78972      0.60843      3.78925
H      -0.13866      0.74435      4.42304
H      -0.43930      0.92862      2.69115
H       2.46194     -2.23332      0.18003
H       4.34647     -1.57713     -1.69750
H       3.13365     -0.38231     -1.18074
H       5.23825      0.77239     -0.66493
H       5.97451     -0.72585     -0.06848
H       3.73163      0.92153      1.21546
H       5.13702      0.18900      2.02774
H       4.15427     -2.79669      0.37842
H      -4.97360     -3.20182     -3.76628
H      -2.74521     -4.16205     -4.03954
H      -4.16290     -4.87826     -2.18313
H       2.96656     -0.24785     -5.65393
H       2.12583      1.83045     -6.62354
H       4.27536      1.80411     -5.46084
H      -1.37542      6.05267      1.57483
H      -1.51201      4.65351      3.57223
H       0.35801      4.39236      2.01294
H      -6.73713      3.27132      0.71344
H      -5.85224      1.17733      1.60626
H      -8.00122      1.19913      0.44049
H      -5.01370      4.24615     -5.02381
H       0.20198      5.92350     -2.72092
H      -3.90723     -0.05889     -7.73719
H      -1.87121      1.08871     -8.45161
H      -2.06313     -1.33294     -8.71300
H       0.68464     -0.94214      1.01165
120
Al---N Silanolysis TS 
C       4.55498     -0.61639     -0.51532
C       3.85589     -0.23450      0.77072
O       3.33020     -1.51226      1.27747
C       3.09795     -2.41472      0.14290
C       3.61358     -1.67801     -1.08889
Al      2.21437     -1.42974      2.89635
N       0.49888     -2.53625      2.94286
Si     -1.07482     -1.98065      3.80676
C      -2.51168     -2.52643      2.70190
O       0.76578     -0.95114      1.00023
Si     -0.04956     -0.11289     -0.07516
O       0.95725      0.76606     -1.10349
Si      1.04231      1.31742     -2.64374
O       2.63379      1.32445     -3.07652
Si      3.39714      1.45456     -4.57645
N       3.43985     -2.14402      4.11426
Si      5.15546     -2.54492      3.82793
C       6.27719     -1.01697      3.98007
Cl      2.09369      0.69271      3.31252
O      -1.12989      0.98504      0.58532
Si     -1.78944      2.47697      0.43634
O      -1.97535      3.16653      1.91314
Si     -1.21647      4.43377      2.72588
O      -0.96658     -1.11220     -1.06992
Si     -2.40145     -1.19038     -1.85388
O      -3.52717     -0.20031     -1.14906
Si     -4.11445      1.33798     -1.26283
O      -5.70146      1.33358     -0.84808
Si     -6.56561      1.88198      0.49190
O      -3.29814      2.35474     -0.24298
O      -0.83729      3.47244     -0.49245
Si     -0.65850      3.87339     -2.08878
O      -2.09873      3.78063     -2.88601
Si     -2.96105      2.70703     -3.80590
O      -1.95499      1.66926     -4.60268
Si     -1.26293      0.17900     -4.39305
O       0.23201      0.33269     -3.70467
O      -4.00062      1.87465     -2.82368
O      -3.79066      3.50287     -4.98255
Si      3.06257     -2.04041      5.86172
C       2.62365     -3.75571      6.56220
C       4.43878     -1.28089      6.93956
C       1.61525     -0.89089      6.27935
C       5.77945     -3.90186      5.01684
C       5.63833     -3.31930      2.15676
O      -2.95553     -2.73654     -1.77785
Si     -3.72067     -3.75642     -2.88007
O      -2.23009     -0.77475     -3.45416
O       0.45703      2.86109     -2.77638
O      -0.17257      5.44042     -2.22790
O      -1.07524     -0.52873     -5.85959
Si     -1.64469     -0.17932     -7.41043
Si      0.55128     -4.36176      2.59615
C       2.30756     -5.03203      2.67110
C      -0.43903     -5.39840      3.82813
C      -0.17001     -4.62646      0.86993
C      -1.25885     -2.75877      5.52741
C      -1.19011     -0.11071      3.92161
H       2.31296     -3.66991      7.60973
H       1.79429     -4.20399      6.00508
H       3.46267     -4.45507      6.51833
H       4.08374     -1.29511      7.97728
H       5.40824     -1.78075      6.91802
H       4.58757     -0.23211      6.66245
H       1.38033     -1.03444      7.34104
H       1.89687      0.15334      6.12658
H       0.69939     -1.07340      5.72044
H       6.84862     -4.05107      4.82449
H       5.66590     -3.69901      6.08240
H       5.27663     -4.85088      4.79909
H       5.98637     -0.24520      3.25963
H       6.23524     -0.56476      4.97321
H       7.31929     -1.28784      3.77425
H       6.68501     -3.62805      2.26499
H       5.06768     -4.21969      1.91450
H       5.59039     -2.62621      1.31667
H      -0.07435     -5.68556      0.60451
H      -1.22948     -4.36303      0.82232
H       0.34250     -4.04167      0.10182
H       2.25558     -6.12014      2.54949
H       2.94565     -4.64211      1.87733
H       2.78025     -4.80280      3.62789
H      -0.32579     -6.44000      3.50371
H      -0.05025     -5.33130      4.84705
H      -1.50796     -5.17865      3.84725
H      -1.97913     -3.58078      5.51214
H      -0.32262     -3.13377      5.94401
H      -1.63866     -1.99396      6.21282
H      -3.43541     -2.12297      3.13287
H      -2.41633     -2.11268      1.69369
H      -2.63479     -3.60929      2.62189
H      -2.19219      0.10763      4.31254
H      -0.45622      0.34602      4.58541
H      -1.10013      0.35513      2.93904
H       2.02782     -2.60659      0.09505
H       4.11046     -2.35891     -1.78464
H       2.78763     -1.19102     -1.61009
H       4.65496      0.24579     -1.17841
H       5.55100     -1.02583     -0.31746
H       3.00687      0.42817      0.59594
H       4.49912      0.17026      1.55144
H       3.66309     -3.32310      0.35346
H      -4.85735     -3.06039     -3.55109
H      -2.74564     -4.23300     -3.90448
H      -4.22983     -4.91661     -2.09364
H       3.69114      0.08959     -5.10308
H       2.54636      2.20133     -5.54749
H       4.67610      2.18710     -4.34756
H      -1.69604      5.74054      2.18449
H      -1.60546      4.31151      4.15899
H       0.26547      4.34781      2.58489
H      -6.57404      3.37373      0.52673
H      -5.97263      1.35165      1.75439
H      -7.95651      1.37144      0.32971
H      -4.32871      4.23654     -4.67094
H       0.62311      5.65932     -1.73415
H      -3.12918     -0.03573     -7.40386
H      -1.01388      1.07179     -7.92182
H      -1.24733     -1.33416     -8.26515
H       0.29850     -2.08525      1.99351
120
Al---N Silanolysis Product  
C       3.35954     -1.90783     -1.51989
C       4.78584     -1.39671     -1.74239
C       4.89947     -0.26272     -0.73731
O       4.03495     -0.68253      0.37368
C       3.21127     -1.83148     -0.01056
Al      3.55656      0.37225      1.90894
Cl      5.00604      1.95212      1.80247
N      -1.34734     -5.77837      3.71697
Si     -0.66909     -7.03802      2.68836
C      -1.97027     -7.77192      1.52267
N       3.53629     -0.71445      3.35570
Si      2.06220     -0.70046      4.35958
C       1.48740      1.07687      4.67787
Si     -2.30152     -5.81135      5.19893
C      -3.18194     -4.14017      5.33793
C      -3.57790     -7.20667      5.11120
C      -1.22029     -6.06600      6.73512
Si      4.97149     -1.65174      3.80766
C       6.32860     -1.49758      2.48518
C       5.75699     -1.05788      5.42734
C       4.57963     -3.50775      3.92950
C       0.67829     -1.66787      3.49271
C       2.29925     -1.46654      6.08188
C       0.69903     -6.23121      1.65433
C       0.05982     -8.43200      3.74265
O       1.97514      0.91216      1.41659
Si      1.08710      1.52206      0.22284
O       0.12859      0.32183     -0.42094
Si     -1.36682      0.07987     -1.06841
O      -1.27291      0.12486     -2.72059
Si     -0.35546      0.80868     -3.91127
O      -0.24668     -0.22744     -5.17332
Si     -0.96979     -0.33060     -6.69701
O       2.04211      2.11813     -1.00608
Si      2.05520      2.29890     -2.64182
O       1.47377      3.78157     -3.09121
Si      0.40799      4.93122     -2.54426
O       0.89200      6.43106     -3.01514
O       0.11085      2.74129      0.78860
Si     -0.56734      4.16500      0.30259
O       0.34524      4.86027     -0.89234
O       3.61313      2.16448     -3.15237
Si      4.57032      3.11503     -4.17263
O       1.17631      1.09006     -3.35165
O      -0.65796      5.20377      1.56320
Si     -0.03498      5.24817      3.13413
O      -2.10315      3.91075     -0.26297
Si     -3.00644      2.71757     -0.97157
O      -2.96978      2.87006     -2.61692
Si     -1.99323      3.43811     -3.82698
O      -2.88772      3.96439     -5.10163
O      -2.43802      1.22724     -0.53587
O      -1.89933     -1.40006     -0.60764
Si     -3.38106     -1.99130     -0.05157
O      -4.55908      2.84941     -0.46789
Si     -5.37711      3.89038      0.58012
O      -1.07232      4.67580     -3.22382
O      -1.04707      2.22370     -4.42169
H      -0.24116     -1.64460      4.08890
H       0.45542     -1.23410      2.51348
H       0.96609     -2.71530      3.35138
H       1.31568     -1.48869      6.56633
H       2.68079     -2.49072      6.07852
H       2.95480     -0.85509      6.70839
H       0.60691      1.07395      5.33071
H       2.27485      1.64949      5.17966
H       1.22131      1.59153      3.75166
H       5.48783     -4.06930      4.17664
H       3.83134     -3.73724      4.69264
H       4.20418     -3.88692      2.97277
H       5.94976      0.01885      5.38032
H       5.13125     -1.25475      6.30116
H       6.71605     -1.56503      5.58304
H       7.22183     -2.01512      2.85359
H       6.04718     -1.96709      1.53783
H       6.60760     -0.45696      2.29363
H      -1.53355     -8.54104      0.87562
H      -2.78950     -8.23310      2.08364
H      -2.39971     -6.99475      0.88217
H       1.14531     -6.95868      0.96791
H       0.30557     -5.40591      1.05057
H       1.49612     -5.83800      2.29361
H       0.47628     -9.22159      3.10745
H       0.86071     -8.05465      4.38602
H      -0.69826     -8.89420      4.38356
H      -0.68874     -7.02208      6.68971
H      -0.47160     -5.27171      6.82199
H      -1.82450     -6.06129      7.64946
H      -4.17577     -7.23686      6.02870
H      -4.25869     -7.05857      4.26724
H      -3.10561     -8.18793      4.99725
H      -3.76516     -4.08370      6.26324
H      -2.46552     -3.31144      5.35080
H      -3.86547     -3.98284      4.49753
H       2.19324     -1.63982      0.33161
H       3.20435     -2.92407     -1.89046
H       2.63417     -1.25023     -2.00814
H       4.95455     -1.04149     -2.76151
H       5.51723     -2.18254     -1.52469
H       4.50963      0.68099     -1.12322
H       5.89818     -0.11350     -0.32679
H       3.61787     -2.70716      0.50306
H      -4.48311     -1.58006     -0.96894
H      -3.25394     -3.47557     -0.03499
H      -3.65045     -1.48572      1.32531
H       5.84874      2.36774     -4.34368
H       3.90238      3.29651     -5.49342
H       4.83659      4.44171     -3.54595
H      -0.30041      6.62408      3.64147
H      -0.73756      4.24654      3.98630
H       1.43054      4.97715      3.11997
H      -5.31673      5.29025      0.06718
H      -4.78161      3.82502      1.94600
H      -6.79000      3.41923      0.61310
H      -3.35357      4.79322     -4.95715
H       1.48268      6.87077     -2.39633
H      -2.44911     -0.17858     -6.58461
H      -0.41437      0.72134     -7.59646
H      -0.63115     -1.68280     -7.22383
H      -1.09847     -4.84125      3.42228
118
2calc-a
C       1.22810     -1.10432     -5.28796
C       0.60726     -0.29611     -4.16252
O      -0.13249     -1.27917     -3.37087
C      -0.27110     -2.52941     -4.11396
C       0.17661     -2.19097     -5.52609
Al     -1.26000     -0.77904     -1.83131
N      -0.21555     -0.83002     -0.32112
Si     -1.00446     -0.23090      1.16705
C      -2.73906      0.41952      0.77469
Si      1.53086     -1.12557     -0.23497
C       2.14954     -2.39756     -1.50736
C       2.54567      0.45771     -0.49683
C       2.06570     -1.86437      1.43345
N      -2.73205     -1.85889     -2.09919
Si     -2.91832     -3.45415     -1.34404
C      -3.42115     -4.83538     -2.55982
Si     -4.07438     -1.16509     -3.05379
C      -3.46887     -0.60209     -4.76495
C      -5.47649     -2.39700     -3.42609
C      -4.91393      0.29313     -2.18267
C      -1.27469     -4.07488     -0.62705
C      -4.19955     -3.42677      0.05692
C      -1.23467     -1.58587      2.48036
C      -0.05669      1.20861      1.96510
H      -1.81730     -1.17834      3.31511
H      -1.78577     -2.44171      2.07917
H      -0.29012     -1.95568      2.88578
H      -0.63552      1.59084      2.81392
H       0.93030      0.92662      2.34363
H       0.07305      2.03208      1.25602
H      -3.23467      0.65884      1.72284
H      -2.71140      1.33084      0.17266
H      -3.35663     -0.31902      0.25623
H       3.15043     -2.02187      1.40654
H       1.85218     -1.22020      2.29027
H       1.59453     -2.83636      1.61071
H       3.61440      0.21802     -0.54816
H       2.26585      0.97658     -1.41808
H       2.39861      1.16061      0.32819
H       3.17924     -2.66515     -1.24386
H       1.55540     -3.31580     -1.48204
H       2.16398     -2.01559     -2.53040
H      -3.16714     -5.79896     -2.10223
H      -4.48845     -4.85163     -2.78882
H      -2.87392     -4.77197     -3.50684
H      -1.46981     -4.97109     -0.02675
H      -0.58407     -4.36680     -1.42598
H      -0.77857     -3.33297      0.00049
H      -4.32617     -4.42869      0.48270
H      -3.88911     -2.75562      0.86353
H      -5.17960     -3.08901     -0.29442
H      -5.69744      0.70747     -2.82797
H      -5.38840     -0.02574     -1.24867
H      -4.20751      1.09144     -1.94792
H      -6.27842     -1.82589     -3.90917
H      -5.17272     -3.18545     -4.11962
H      -5.90494     -2.86577     -2.53585
H      -4.31821     -0.23083     -5.34978
H      -2.73521      0.20424     -4.69746
H      -3.03489     -1.44001     -5.32209
H      -1.31130     -2.83898     -4.01770
H       0.57136     -3.06676     -6.04722
H      -0.66048     -1.79129     -6.10752
H       1.41723     -0.48612     -6.16909
H       2.17819     -1.54768     -4.97143
H      -0.11053      0.43993     -4.53137
H       1.32428      0.19286     -3.50254
H       0.38497     -3.26474     -3.63944
O      -1.58548      0.85133     -2.40797
Si     -1.33060      2.41469     -2.64671
O      -2.14019      3.34946     -1.53761
Si     -2.04611      4.76838     -0.70769
O      -0.46520      5.21543     -0.51632
Si      0.68025      6.12952     -1.27771
O       1.71993      6.74247     -0.17343
Si      1.79416      8.16777      0.72980
O      -1.86624      2.83685     -4.16985
Si     -2.60739      4.05231     -4.99228
O      -1.47250      4.96853     -5.78178
Si      0.10423      5.43096     -5.58492
O       0.78365      5.71587     -7.05792
O       0.29529      2.78546     -2.57938
Si      1.38340      3.82586     -3.24334
O       2.83049      3.05452     -3.32928
Si      4.41174      3.51135     -2.94309
O      -2.70228      4.58109      0.78045
Si     -4.15532      5.04894      1.50044
O      -2.87960      5.95549     -1.51468
Si     -3.33129      6.36959     -3.04839
O      -2.21185      7.39180     -3.71835
Si     -0.59144      7.72645     -3.61393
O      -0.32161      9.33138     -3.85437
O      -4.78151      7.12903     -2.98931
Si     -5.29788      8.71299     -3.26098
O      -3.49888      5.01209     -3.97679
O      -3.60558      3.41334     -6.12570
Si     -5.25415      3.55780     -6.45530
O       0.21977      6.86129     -4.76870
O       0.92253      4.23963     -4.77951
O      -0.05182      7.37051     -2.09674
O       1.55285      5.19454     -2.32526
H      -4.19922      4.37799      2.82973
H      -4.18453      6.53039      1.67703
H      -5.31635      4.61761      0.66882
H      -5.51038      2.71823     -7.65986
H      -6.06345      3.06228     -5.30523
H      -5.60281      4.97959     -6.74512
H       4.80356      4.72134     -3.72412
H       4.53683      3.78435     -1.48383
H       5.27641      2.35976     -3.32793
H       2.68959      7.88766      1.88711
H       0.43564      8.55244      1.21238
H       2.36529      9.26292     -0.10579
H      -0.19279      9.57622     -4.77552
H       0.63664      5.02180     -7.70700
H      -4.55729      9.66226     -2.38022
H      -5.09089      9.08415     -4.69137
H      -6.75117      8.73786     -2.93386
92
2calc-b
C      -0.11214     -1.74698     -5.20756
C      -0.92344     -0.92680     -4.22076
O      -0.51192     -1.44683     -2.91020
C       0.18895     -2.72444     -3.05536
C      -0.01952     -3.10762     -4.51144
Al     -1.34356     -1.03533     -1.22901
Cl     -2.26132      0.85757     -1.66558
N      -0.05184     -1.14357      0.03372
Si     -0.38180     -2.21575      1.42178
C      -2.03174     -1.75693      2.23452
Si      1.25977      0.05395      0.04528
C       1.44156      0.85178     -1.67061
C       0.91359      1.45332      1.27572
C       2.95486     -0.71963      0.41715
C      -0.43911     -4.02049      0.84264
C       0.93989     -2.13029      2.78245
H      -0.62832     -4.69004      1.68925
H      -1.23719     -4.16686      0.10987
H       0.51401     -4.31599      0.39026
H       0.57055     -2.71360      3.63424
H       1.88933     -2.57283      2.46954
H       1.13176     -1.11576      3.14293
H      -2.24753     -2.42850      3.07340
H      -1.99751     -0.73389      2.62397
H      -2.86448     -1.82463      1.52889
H       3.74042     -0.00775      0.13843
H       3.09225     -0.96554      1.47234
H       3.11076     -1.63216     -0.16797
H       1.72248      2.19268      1.26704
H      -0.01609      1.96443      1.00524
H       0.80793      1.08655      2.30124
H       2.24001      1.60094     -1.61685
H       1.72749      0.12320     -2.43580
H       0.53282      1.36557     -1.99675
H      -0.24423     -3.42609     -2.34082
H       0.79631     -3.72989     -4.88753
H      -0.95668     -3.66050     -4.63025
H      -0.60409     -1.80063     -6.18139
H       0.88402     -1.31311     -5.34590
H      -1.99799     -1.09196     -4.32649
H      -0.70656      0.14141     -4.22137
H       1.23820     -2.54480     -2.80624
O      -2.52704     -2.31292     -1.16349
Si     -4.03487     -2.62756     -1.64828
O      -4.26242     -2.09335     -3.21160
Si     -5.10272     -2.40544     -4.58967
O      -5.37734     -4.02853     -4.74492
Si     -6.53256     -5.13611     -4.32787
O      -6.48052     -6.35013     -5.42472
Si     -7.64742     -7.25294     -6.24646
O      -5.15128     -1.90581     -0.65747
Si     -6.64246     -1.20007     -0.66880
O      -7.80088     -2.31414     -0.27493
Si     -8.07933     -3.94025     -0.38732
O      -9.05754     -4.43698      0.83929
O      -4.27640     -4.27469     -1.61271
Si     -5.50249     -5.35912     -1.38521
O      -4.90427     -6.74493     -0.74920
Si     -3.45189     -7.25046     -0.06150
O      -4.17245     -1.90175     -5.85170
Si     -4.58104     -1.21986     -7.34454
O      -6.54065     -1.58679     -4.63400
Si     -7.67568     -0.97716     -3.59428
O      -8.87708     -2.08802     -3.33597
Si     -9.10074     -3.72966     -3.31164
O     -10.61495     -4.10523     -3.83474
O      -8.31991      0.36185     -4.28186
Si     -9.88922      0.91746     -4.56026
O      -6.95727     -0.56796     -2.16714
O      -6.72394     -0.01894      0.45771
Si     -6.09493      1.53202      0.69014
O      -8.90947     -4.29866     -1.77042
O      -6.63320     -4.74376     -0.34609
O      -8.03452     -4.43784     -4.35597
O      -6.22613     -5.73686     -2.82290
H      -3.38153     -1.38926     -8.21514
H      -5.75026     -1.92468     -7.94414
H      -4.88313      0.23057     -7.17845
H      -4.82217      1.43652      1.45868
H      -5.86543      2.20532     -0.61903
H      -7.11038      2.28283      1.48356
H      -3.62226     -8.69518      0.26148
H      -2.32920     -7.07519     -1.02867
H      -3.17264     -6.47898      1.18408
H      -6.92020     -8.38262     -6.89110
H      -8.30513     -6.41009     -7.28649
H      -8.66957     -7.77731     -5.29504
H     -11.25441     -4.22228     -3.12576
H      -8.71182     -4.27625      1.72224
H     -10.57546      0.04452     -5.55619
H     -10.66752      0.94171     -3.28721
H      -9.75148      2.29915     -5.10042
79
2calc-c
C      -0.97681     -0.60963      1.54329
Si      0.31170     -1.92805      1.06700
C       1.69598     -1.94967      2.35435
N       0.90843     -1.43562     -0.52780
Si      2.35208     -2.01142     -1.38351
C       2.47146     -3.89832     -1.33213
Al     -0.06620     -0.17036     -1.31643
O      -1.62223     -0.47277     -1.95365
Si     -2.64656     -0.33591     -3.20795
O      -3.39651     -1.79458     -3.44112
Si     -4.83696     -2.42004     -3.96024
O      -4.75230     -2.75240     -5.57893
Si     -3.96520     -2.25612     -6.94416
O      -4.87526     -1.12509     -7.74275
Si     -6.03244      0.00592     -7.41663
O      -6.90992     -0.39334     -6.07136
Si     -6.89720     -0.15145     -4.43848
O      -6.06900     -1.35927     -3.66692
Cl      0.59428      1.82631     -1.46404
C      -0.53729     -3.61583      1.01316
C       2.15112     -1.44021     -3.18381
C       3.93362     -1.25744     -0.67273
O      -1.79505      0.08100     -4.56783
Si     -1.80351     -0.15779     -6.20155
O      -2.63455      1.05683     -6.96291
Si     -3.87110      2.11334     -6.66583
O      -3.94677      2.44242     -5.04807
Si     -4.72022      1.93770     -3.67638
O      -4.98962      3.21981     -2.69425
Si     -4.10046      4.01696     -1.49948
O      -3.78721      0.82278     -2.88481
O      -2.49340     -1.61964     -6.54697
O      -0.25383     -0.16250     -6.73044
Si      0.57958      0.66895     -7.94195
O      -3.73279     -3.55071     -7.91696
Si     -4.20922     -3.96718     -9.48288
O      -6.19459      1.29922     -4.06231
O      -8.47975     -0.15292     -3.98961
O      -5.17065     -3.79484     -3.13565
Si     -4.28947     -5.16026     -2.68243
O      -5.31239      1.47987     -7.18150
O      -3.56040      3.49472     -7.48708
Si     -4.49297      4.58420     -8.37779
O      -7.03390      0.05227     -8.72056
H      -0.95126     -3.87489      1.99399
H      -1.35704     -3.61046      0.28796
H       0.16208     -4.40647      0.72498
H       1.28988     -2.17319      3.34699
H       2.44375     -2.71606      2.12565
H       2.20500     -0.98241      2.40399
H      -1.41886     -0.85161      2.51637
H      -0.53209      0.38876      1.63685
H      -1.81411     -0.56340      0.83405
H       3.33101     -4.23821     -1.92032
H       2.60692     -4.26809     -0.31039
H       1.57169     -4.36331     -1.74621
H       4.80923     -1.57921     -1.24752
H       3.88886     -0.16421     -0.70596
H       4.08839     -1.55650      0.36845
H       3.02815     -1.73139     -3.77263
H       1.27729     -1.89367     -3.66534
H       2.07487     -0.34840     -3.27328
H       1.95474      0.09587     -7.96553
H      -0.08351      0.46173     -9.26229
H       0.63552      2.12460     -7.62367
H      -4.16451      3.24117     -0.22627
H      -2.68133      4.18184     -1.92471
H      -4.74460      5.34762     -1.31432
H      -5.19596     -6.33509     -2.81719
H      -3.09267     -5.32971     -3.55729
H      -3.86064     -5.01199     -1.26131
H      -3.61666     -5.30752     -9.75189
H      -3.68836     -2.97083    -10.46319
H      -5.69644     -4.03736     -9.56953
H      -7.93237      0.33031     -8.51903
H      -8.63326     -0.06970     -3.04388
H      -4.89121      3.97123     -9.67786
H      -5.71095      4.97660     -7.60973
H      -3.63157      5.77607     -8.61550
79
2calc-d
Si     -2.91423     -0.22782     -2.94534
O      -1.59145     -0.17937     -4.09470
Si     -1.70564      0.07617     -5.77389
O      -2.40432     -1.27863     -6.38120
O      -2.58951      1.42378     -6.08363
Si     -3.92337      2.33649     -6.43291
O      -4.60862      2.89561     -5.02896
Si     -5.11496      2.05592     -3.69226
Si     -4.93264     -2.33125     -3.75153
O      -4.55833     -2.57041     -5.34000
Si     -3.78728     -2.12417     -6.72357
O      -4.77736     -1.18963     -7.66217
O      -5.04747      1.46381     -7.27007
O      -6.59119      1.35809     -3.94950
O      -6.21235     -1.29860     -3.61277
Si     -7.04341     -0.15128     -4.47552
O      -6.77519     -0.32392     -6.09120
Si     -5.86317      0.03970     -7.41905
O      -6.83316      0.21317     -8.73390
Al     -0.37725      0.29755     -2.52439
N       0.88393     -0.87290     -1.99583
Si      1.28622     -0.68827     -0.26631
C       3.14874     -0.47062      0.01223
O      -1.97675      0.17139     -1.69787
O      -3.59889     -1.72500     -2.94785
O      -4.03944      0.81415     -3.50067
O      -0.18485      0.25309     -6.33023
Si      0.61411      1.45147     -7.23613
O      -3.38445     -3.48139     -7.53918
Si     -3.10776     -3.87620     -9.15839
O      -3.42746      3.60406     -7.33471
Si     -4.16512      4.66298     -8.42883
O      -5.34264     -3.75248     -3.05779
Si     -4.52167     -4.93588     -2.17082
O      -5.21427      3.03608     -2.39630
Si     -4.37633      4.39861     -1.82783
O      -8.66370     -0.34422     -4.27606
Cl      0.17529      2.28503     -3.08295
Si      1.81170     -1.97987     -3.02934
C       0.76656     -2.57816     -4.49017
C       3.36076     -1.13285     -3.71887
C       2.33831     -3.53908     -2.08377
C       0.63986     -2.14069      0.76346
C       0.45107      0.88412      0.39820
H       0.80763     -1.95277      1.83009
H      -0.43719     -2.26079      0.60762
H       1.12726     -3.08535      0.50849
H       3.34191     -0.29988      1.07745
H       3.73659     -1.34097     -0.29230
H       3.51837      0.39970     -0.53934
H       0.71515      0.97738      1.45835
H       0.80047      1.79239     -0.10383
H      -0.64153      0.84589      0.34116
H       2.91054     -4.18340     -2.76126
H       2.97118     -3.33417     -1.21592
H       1.46552     -4.10583     -1.74481
H       3.90219     -1.80417     -4.39511
H       3.09303     -0.23180     -4.28035
H       4.04541     -0.83488     -2.91929
H       1.30743     -3.38192     -5.00301
H      -0.19663     -2.98225     -4.16381
H       0.58774     -1.78997     -5.22549
H       2.05289      1.07294     -7.22173
H       0.08931      1.42697     -8.63274
H       0.40338      2.78924     -6.62359
H      -4.56201      4.41132     -0.35074
H      -2.93332      4.29975     -2.17990
H      -4.98022      5.61987     -2.43356
H      -5.38761     -6.14730     -2.19045
H      -3.20233     -5.23231     -2.80029
H      -4.32547     -4.46485     -0.76990
H      -2.33846     -5.15123     -9.15663
H      -2.32251     -2.79913     -9.82906
H      -4.41188     -4.06304     -9.85741
H      -7.60553     -0.36011     -8.73894
H      -8.97023     -0.31511     -3.36488
H      -4.22924      4.02072     -9.77258
H      -5.53737      5.01647     -7.96336
H      -3.30626      5.87860     -8.47915
96
2'calc-b
O       5.84881     -2.52523      0.98740
Si      4.64546     -3.61982      0.65878
O       4.55494     -3.90213     -0.97569
Si      4.01085     -3.34695     -2.44137
O       5.01622     -2.16844     -3.03416
Si      5.94351     -0.85754     -2.61088
O       4.99160      0.49423     -2.45636
Si      3.51563      1.04803     -1.93770
O       2.32343     -0.04861     -2.31420
Si      1.61387     -1.43609     -1.78873
O       2.46292     -2.75748     -2.29372
Si      6.58479     -1.13526      0.45721
O       6.75445     -1.16297     -1.19466
O       5.70528      0.19380      0.92193
Si      4.16381      0.76990      1.13958
O       3.17944     -0.41318      1.76363
Si      2.25570     -1.71037      1.34582
O       1.12011     -1.90282      2.55024
Si     -0.40961     -2.37512      2.06854
O      -1.59919     -2.87053      3.12070
Si     -3.18338     -3.28343      2.71795
O      -4.08719     -1.96524      2.26809
Si     -4.44124     -0.93293      1.01049
O      -4.45918     -1.67366     -0.47040
Si     -4.05515     -2.59491     -1.79150
O      -3.84808     -4.16240     -1.25887
Si     -3.21986     -5.08899     -0.02449
O      -1.60541     -5.42122     -0.32947
Si     -0.50569     -4.17880     -0.28610
O      -0.00954     -3.77103      1.23674
O       3.54353      1.31360     -0.30096
O       1.50070     -1.44835     -0.12758
O       0.10868     -1.54873     -2.49437
Si     -1.36654     -1.54937     -1.73337
O      -1.55094     -0.08475     -1.00604
Si     -1.70806      0.27312      0.61333
O      -1.05010      1.70265      0.99305
O       3.18993     -3.06492      1.23174
O      -1.36509     -2.80996     -0.66974
O      -2.73198     -1.91820     -2.60803
O      -1.01608     -0.99570      1.41361
O      -3.32704      0.29523      1.01424
O      -3.28276     -4.38409      1.47942
H       4.96040     -4.88814      1.33588
H      -3.97014     -6.35666      0.00749
H       0.62974     -4.50520     -1.16255
H      -3.76819     -3.86426      3.93897
H      -5.77427     -0.35953      1.27158
H      -5.16158     -2.59749     -2.76370
H       4.21547      1.88378      2.09724
H       3.21794      2.31335     -2.62662
H       3.98631     -4.47144     -3.39092
H       7.92387     -1.05170      1.06400
H       6.93174     -0.61804     -3.67576
Al     -1.48271      3.38174      0.79751
Cl     -3.27030      3.56461     -0.40017
O      -2.27605      3.74547      2.52051
N      -0.22236      4.65518      0.54583
Si     -0.29430      5.68857     -0.91241
C      -0.48018      4.63090     -2.47251
C      -2.88546      2.69559      3.34805
C      -3.80122      3.44823      4.30027
C      -4.21948      4.66667      3.47250
C      -2.93045      5.03150      2.76043
Si      1.05101      4.86641      1.76548
C       0.92323      6.55877      2.62300
C       2.80497      4.69279      1.06744
C       0.89281      3.54623      3.12481
C      -1.72700      6.92607     -0.78274
C       1.27572      6.72275     -1.18947
H       3.51102      4.58687      1.89928
H       2.88920      3.80217      0.43847
H       3.11688      5.55950      0.48098
H       1.72225      6.66689      3.36547
H       1.01436      7.38874      1.91606
H      -0.03245      6.67273      3.14521
H       1.77819      3.60662      3.76783
H       0.01750      3.70153      3.76230
H       0.84657      2.53124      2.71808
H       1.07589      7.38365     -2.04139
H       1.55225      7.35999     -0.34488
H       2.13656      6.10284     -1.45371
H      -1.75000      7.57615     -1.66478
H      -2.69293      6.41710     -0.72025
H      -1.60997      7.56659      0.09855
H      -0.48556      5.27488     -3.35956
H       0.36448      3.94019     -2.56774
H      -1.40363      4.04676     -2.47837
H      -3.42636      2.02361      2.67907
H      -2.07020      2.15646      3.83252
H      -3.25721      3.76068      5.19811
H      -4.64743      2.83152      4.61285
H      -4.59824      5.49208      4.08034
H      -4.98571      4.39167      2.74076
H      -2.25641      5.62667      3.38294
H      -3.07013      5.51807      1.79437
83
2'calc-c
O       9.85087     -3.21231     -0.76479
Si      8.88661     -4.37451     -0.07851
O       9.08822     -5.83194     -0.84873
Si      8.59385     -6.72033     -2.16244
O       9.43105     -6.26760     -3.52034
Si     10.13005     -4.98645     -4.31434
O       9.00402     -4.21998     -5.26330
Si      7.39658     -3.80193     -5.29672
O       6.48796     -5.00901     -4.60163
Si      5.88081     -5.53783     -3.16869
O       6.95901     -6.52431     -2.40068
Si     10.41145     -2.64856     -2.22369
O      10.78673     -3.92104     -3.22237
O       9.27763     -1.66561     -2.93284
Si      7.65536     -1.44660     -3.20975
O       6.78193     -1.84752     -1.84645
Si      6.15500     -3.15648     -1.07201
O       4.95820     -2.56858     -0.06010
Si      3.66119     -3.50124      0.40022
O       2.54558     -2.96503      1.51214
Si      1.00557     -3.67796      1.52595
O       0.04740     -3.28822      0.22014
Si     -0.31275     -3.74377     -1.34344
O      -0.14278     -5.36965     -1.62588
Si      0.42654     -6.92503     -1.74524
O       0.76637     -7.43334     -0.19904
Si      1.35441     -6.94891      1.27930
O       2.99348     -7.26053      1.33779
Si      4.12455     -6.45421      0.42690
O       4.32402     -4.90008      0.98483
O       7.15773     -2.37650     -4.48685
O       5.52090     -4.24820     -2.16306
O       4.50840     -6.42558     -3.49925
Si      3.10163     -6.08789     -2.67601
O       2.65292     -4.61379     -3.29522
Si      2.31283     -3.22650     -2.46625
O       3.09173     -1.93762     -3.07040
O       7.29293     -3.91127     -0.15108
O       3.53548     -6.27617     -1.09992
O       1.74636     -7.04373     -2.79015
O       2.69708     -3.65864     -0.91973
O       0.67430     -2.93609     -2.42504
O       1.12417     -5.33302      1.58144
H       9.26656     -4.53193      1.33474
H       0.68305     -7.74085      2.32473
H       5.39772     -7.18975      0.48759
H       0.34622     -3.17247      2.74234
H      -1.70873     -3.35037     -1.60635
H      -0.61647     -7.79779     -2.31024
H       7.41753     -0.02704     -3.50798
H       6.97712     -3.64162     -6.69768
H       8.85648     -8.14312     -1.89043
H      11.63314     -1.86258     -1.98332
H      11.20807     -5.49751     -5.17741
Al      2.90007     -0.28504     -3.47498
Cl      4.21451      0.31342     -5.00885
N       1.79260      0.85459     -2.68391
Si      2.32704      1.60414     -1.16839
C       4.18005      1.21265     -1.03191
Si      0.30192      1.13327     -3.60306
C       0.29944      2.81722     -4.46122
C      -1.23178      0.96422     -2.51341
C       0.30100     -0.23087     -4.93158
C       2.07598      3.47806     -1.19454
C       1.42202      0.87316      0.32129
H      -2.14333      1.04997     -3.11484
H      -1.24437     -0.00531     -2.00749
H      -1.26673      1.74812     -1.74964
H      -0.59610      2.93197     -5.08211
H       0.31324      3.63927     -3.73935
H       1.17672      2.92159     -5.10736
H      -0.55709     -0.10021     -5.60056
H       1.18501     -0.19566     -5.58560
H       0.21481     -1.23044     -4.49101
H       1.80436      1.30179      1.25440
H       0.34743      1.07596      0.27531
H       1.55684     -0.21137      0.36887
H       2.47649      3.92548     -0.27816
H       2.58543      3.93575     -2.04777
H       1.01429      3.74023     -1.25034
H       4.58353      1.62305     -0.09944
H       4.39270      0.13588     -0.99955
H       4.75032      1.66117     -1.85353
83
2'calc-d
O       5.09556     -2.22695      1.87511
Si      3.99920     -3.39765      1.45467
O       4.28050     -3.93323     -0.09236
Si      3.94036     -3.59712     -1.68272
O       5.00742     -2.48098     -2.28600
Si      5.90371     -1.14141     -1.87758
O       5.00096      0.23511     -2.09479
Si      3.45141      0.81732     -1.95976
O       2.36966     -0.37418     -2.38826
Si      1.50771     -1.63247     -1.78020
O       2.37975     -3.03005     -1.81161
Si      5.96240     -0.94557      1.26554
O       6.41389     -1.25744     -0.30165
O       5.05632      0.44338      1.34044
Si      3.50678      1.02155      1.18731
O       2.43147     -0.09165      1.80540
Si      1.56689     -1.42151      1.38588
O       0.25596     -1.47909      2.42363
Si     -1.20417     -2.13844      2.00601
O      -2.47332     -2.19552      3.07730
Si     -4.05714     -2.32196      2.49498
O      -4.63573     -0.93147      1.76558
Si     -4.67647     -0.16958      0.29391
O      -4.44588     -1.15613     -1.00778
Si     -4.22816     -2.34258     -2.15628
O      -4.38607     -3.79922     -1.37434
Si     -4.09420     -4.56779      0.07484
O      -2.56743     -5.23686      0.03689
Si     -1.14264     -4.38345      0.02998
O      -0.88033     -3.68375      1.51578
O       3.15470      1.31301     -0.40604
O       1.03785     -1.31905     -0.19904
O       0.16525     -1.84564     -2.75107
Si     -1.34488     -1.85431     -2.06377
O      -1.50637     -0.27936     -1.53417
Si     -1.76909      0.23755     -0.00500
O      -1.01538      1.55248      0.54177
O       2.45007     -2.79900      1.56762
O      -1.29072     -3.11860     -1.01534
O      -2.73761     -2.14762     -2.92079
O      -1.85159     -1.16337      0.84325
O      -3.36274      0.91917      0.21798
O      -4.19020     -3.54099      1.37699
H       4.13110     -4.53386      2.38091
H      -5.08554     -5.64579      0.22927
H      -0.03916     -5.29484     -0.31182
H      -4.90242     -2.59903      3.66771
H      -5.93762      0.57251      0.16623
H      -5.25664     -2.24748     -3.20487
H       3.38944      2.27034      1.95286
H       3.28604      1.95607     -2.87588
H       4.05136     -4.84001     -2.46357
H       7.17462     -0.76642      2.08165
H       7.08436     -1.07787     -2.75484
Al     -2.41362      2.62777      0.87697
Cl     -2.77017      3.99095     -0.71790
N      -2.76913      3.14144      2.55656
Si     -4.34457      3.89815      2.91441
C      -4.26512      5.78418      2.78756
Si     -1.48849      3.12081      3.80272
C      -1.68238      1.61238      4.93107
C      -1.50928      4.69608      4.86159
C       0.23029      3.06986      3.00930
C      -5.64864      3.29633      1.67415
C      -4.99154      3.37802      4.62055
H      -0.72700      4.61238      5.62506
H      -1.28123      5.57538      4.25083
H      -2.45403      4.87668      5.38046
H      -0.87014      1.57244      5.66546
H      -2.62945      1.63796      5.47819
H      -1.65465      0.68445      4.35159
H       0.97773      3.18811      3.80258
H       0.42774      2.12958      2.49129
H       0.37210      3.89155      2.29845
H      -5.98849      3.80679      4.77446
H      -5.08517      2.28880      4.67985
H      -4.36133      3.70871      5.45014
H      -6.56981      3.86842      1.83397
H      -5.36088      3.44147      0.62799
H      -5.89298      2.24247      1.83803
H      -5.25584      6.22153      2.95557
H      -3.57665      6.21983      3.51621
H      -3.93097      6.07761      1.78719
83
2'calc-e
O       2.79084     -1.96434     -2.87745
Si      2.14411     -3.43074     -2.71995
O       2.45183     -4.08943     -1.19888
O       2.81860     -4.64435     -3.62506
Si      3.26091     -6.12663     -2.99742
O       3.88384     -6.38227     -1.47810
Si      4.35802     -6.36764      0.09759
O       4.42914     -4.74974      0.55563
Si      3.46948     -3.55713     -0.03047
O       2.39504     -3.02168      1.10081
Si      0.89094     -3.84459      1.15668
O       1.16541     -5.47277      1.33423
Si      1.59908     -7.04597      1.02691
O       3.26493     -7.15703      1.05852
O       4.60029     -2.50024     -0.83357
Si      6.07337     -3.19354     -1.47666
O       6.96378     -3.79283     -0.23799
Si      8.51785     -4.36404      0.01001
O       8.68544     -5.85787     -0.68639
Si      8.49102     -6.86379     -1.99519
O       6.94552     -6.71637     -2.59005
Si      6.01071     -5.70253     -3.49527
O       4.60637     -6.47868     -3.92440
O       1.90588     -7.07834     -3.03837
Si      0.60248     -7.19825     -1.98052
O       1.07753     -7.61027     -0.44224
O       0.49399     -3.41935     -2.83052
Si     -0.47237     -4.16071     -1.68901
O      -0.28635     -5.80327     -1.85539
Al      3.66735     -0.87338     -1.82525
N       2.91928      0.02983     -0.45702
Si      1.38429      0.90301     -0.77610
C       0.15253     -0.21185     -1.67640
O       9.61642     -3.29366     -0.61032
Si     10.43016     -2.83479     -1.98770
O       9.45414     -1.89153     -2.93928
Si      7.89781     -1.62591     -3.45472
O       7.52845     -2.63109     -4.72026
Si      7.86746     -4.09588     -5.41937
O       6.79686     -5.24327     -4.86195
O       9.59494     -6.51574     -3.17970
Si     10.40549     -5.28488     -3.94822
O      10.93040     -4.17573     -2.82879
O       9.42408     -4.55651     -5.07095
O       5.64236     -4.35192     -2.56261
O       6.85066     -1.94839     -2.18466
O      -0.11205     -3.60637     -0.14835
Cl      4.92084      0.30561     -3.08629
Si      3.96256      0.65090      0.85823
C       3.31286      0.15157      2.56662
C       5.72957     -0.03989      0.73884
C       4.15803      2.53664      0.78497
C       1.67267      2.42484     -1.86883
C       0.52821      1.44015      0.82881
H       8.71759     -4.48384      1.46234
H       1.05275     -7.90569      2.09041
H       5.68288     -6.97348      0.29048
H       0.22040     -3.31067      2.35335
H      -1.87811     -3.81646     -1.95691
H      -0.25398     -8.26848     -2.51703
H       7.77396     -0.22398     -3.86207
H       7.71678     -3.98859     -6.87854
H       8.68508     -8.25249     -1.54914
H      11.61406     -2.05614     -1.58952
H      11.57616     -5.85287     -4.63632
H      -0.43085      1.90037      0.56429
H       0.31768      0.58061      1.47239
H       1.09231      2.17437      1.40997
H       0.71829      2.91172     -2.10024
H       2.32110      3.16277     -1.38929
H       2.14137      2.13931     -2.81648
H      -0.76552      0.35935     -1.85702
H       0.51764     -0.56951     -2.64203
H      -0.10767     -1.07951     -1.06454
H       4.05135      0.42066      3.33080
H       2.37345      0.64770      2.82278
H       3.14803     -0.92865      2.61630
H       4.83699      2.85864      1.58308
H       4.59718      2.83751     -0.17152
H       3.21907      3.08165      0.91504
H       6.34980      0.54383      1.42910
H       5.80057     -1.08571      1.04857
H       6.17223      0.06614     -0.25634
83
2'calc-f
O      10.32335     -4.56814     -0.48074
Si      9.52005     -5.98501     -0.82622
O       9.49628     -6.23833     -2.46625
Si      8.82900     -5.90118     -3.94774
O       9.47079     -4.49139     -4.55742
Si     10.07805     -3.02935     -4.06976
O       8.84195     -1.99517     -3.64499
Si      7.22448     -1.77983     -3.42016
O       6.39170     -3.15947     -3.74751
Si      6.02691     -4.70730     -3.28670
O       7.17837     -5.75355     -3.83014
Si     10.77825     -3.10223     -1.10391
O      11.05705     -3.21352     -2.73805
O       9.57611     -1.96538     -0.85375
Si      8.00050     -1.85897     -0.39024
O       7.45410     -3.30944      0.14913
Si      6.76988     -4.78015     -0.16220
O       5.75330     -5.10832      1.10710
Si      4.19455     -5.66059      0.90288
O       3.15468     -5.77619      2.19160
Si      1.48083     -5.79685      1.91782
O       0.84839     -4.36334      1.36123
Si      0.56660     -3.48338     -0.02883
O       0.30780     -4.43939     -1.36395
Si      0.35485     -5.56614     -2.57839
O       0.36012     -7.06551     -1.85755
Si      0.89355     -7.91908     -0.53334
O       2.36516     -8.62409     -0.89322
Si      3.77165     -7.78449     -1.16336
O       4.38227     -7.17414      0.25703
O       6.99759     -1.37374     -1.73472
O       5.96426     -4.77056     -1.61879
O       4.58665     -5.15007     -3.98232
Si      3.21689     -5.13177     -3.01804
O       3.27074     -3.60015     -2.39949
Si      3.33050     -3.10854     -0.81800
O       4.55263     -2.09424     -0.52042
O       7.97137     -5.91071     -0.22351
O       3.41739     -6.46489     -2.07998
O       1.67765     -5.33268     -3.60606
O       3.42214     -4.56846     -0.04000
O       1.86329     -2.48305     -0.35191
O       1.08450     -6.97964      0.82045
H      10.21964     -7.10604     -0.17934
H      -0.08117     -8.98742     -0.25134
H       4.75728     -8.68225     -1.79055
H       0.87020     -6.09450      3.22485
H      -0.62491     -2.64953      0.20819
H      -0.84255     -5.45535     -3.42854
H       7.82848     -0.81608      0.62026
H       6.75436     -0.66164     -4.23582
H       9.13432     -7.00333     -4.87290
H      12.00597     -2.65034     -0.42909
H      10.85545     -2.44376     -5.17397
Al      5.20512     -0.59192     -1.09786
Cl      4.29169     -0.04711     -2.95385
N       5.58847      0.72530      0.06834
Si      6.27465      2.24646     -0.58030
C       7.37885      1.90493     -2.08848
Si      5.02306      0.71511      1.76805
C       4.09274      2.31168      2.20314
C       6.47393      0.50894      2.97691
C       3.82092     -0.69716      2.13326
C       4.91812      3.44163     -1.13616
C       7.40936      3.10685      0.67584
H       6.10168      0.57788      4.00563
H       6.94103     -0.47551      2.86753
H       7.24887      1.26950      2.85110
H       3.76931      2.25355      3.24890
H       4.68921      3.22137      2.09529
H       3.19536      2.41808      1.58516
H       3.45737     -0.56387      3.15915
H       2.95320     -0.69765      1.46853
H       4.29769     -1.67800      2.07141
H       7.79571      4.02640      0.22112
H       6.90953      3.38730      1.60648
H       8.26906      2.47729      0.92722
H       5.35841      4.34061     -1.58217
H       4.28342      2.96492     -1.88955
H       4.28075      3.75536     -0.30542
H       7.78491      2.86348     -2.43186
H       8.22942      1.25933     -1.84837
H       6.82669      1.47303     -2.92776



