110
V1,Gsolv=-3709.574121
 V                  0.11670400   -0.74906600    0.12563700
 Si                -0.35285500   -2.88288900   -2.58412100
 Si                 0.00709900   -1.38273500    3.30715300
 Si                -2.98421300    0.35078400    0.04511400
 O                 -1.42222500    0.19269700    0.53800200
 N                  1.12822800    1.14622100   -0.25721700
 N                  2.28165000   -1.12226500    0.20809500
 C                  2.81371700   -2.35312900    0.33045300
 H                  2.10005200   -3.16107000    0.41406200
 C                  4.17784000   -2.59232300    0.33684600
 H                  4.52105800   -3.61556300    0.43995400
 C                  5.08775600   -1.52688000    0.20118700
 C                  4.52585100   -0.25877300    0.05275500
 H                  5.15926900    0.60665400   -0.08189600
 C                  3.13450000   -0.08468900    0.05771000
 C                  2.47599600    1.21926200   -0.14101000
 C                  3.15215800    2.43772000   -0.21353700
 H                  4.22812100    2.45375600   -0.09331400
 C                  2.45689000    3.63606800   -0.42770000
 C                  1.06569500    3.52949000   -0.55635500
 H                  0.43880400    4.39457700   -0.72967000
 C                  0.44851400    2.28609000   -0.45595800
 H                 -0.62469900    2.18384300   -0.53536200
 C                  6.59877600   -1.78541300    0.20657800
 C                  6.95297800   -2.73754500   -0.96168600
 H                  6.43906200   -3.69933400   -0.87404700
 H                  8.03072600   -2.93424000   -0.96996300
 H                  6.67766700   -2.29489700   -1.92481900
 C                  6.99068000   -2.44667100    1.55048400
 H                  6.74508600   -1.79361900    2.39470700
 H                  8.06841900   -2.64245000    1.57069800
 H                  6.47550400   -3.40001400    1.70090800
 C                  7.41487600   -0.48917800    0.04439600
 H                  7.20215600    0.00954700   -0.90765300
 H                  8.48348700   -0.72564500    0.05950900
 H                  7.22262200    0.21727900    0.85952900
 C                  3.21570100    4.96708500   -0.50414600
 C                  4.23629500    4.90348600   -1.66641900
 H                  4.97007400    4.10420400   -1.52279000
 H                  4.78387000    5.84985300   -1.73554900
 H                  3.73055500    4.72992400   -2.62214300
 C                  3.96456800    5.19957700    0.83072800
 H                  3.26339300    5.23889600    1.67093600
 H                  4.50876500    6.14971100    0.79356200
 H                  4.69133000    4.40719500    1.03519500
 C                  2.27166400    6.15940500   -0.74867200
 H                  1.72885300    6.06083300   -1.69475100
 H                  2.85578800    7.08391300   -0.79738700
 H                  1.54150800    6.27220600    0.05972000
 C                 -1.28970800   -4.32520400   -1.79447300
 H                 -0.71871100   -4.73536300   -0.95367700
 H                 -1.47235400   -5.13218300   -2.51538200
 H                 -2.25486700   -3.98676500   -1.40548600
 C                  1.33559300   -3.49709000   -3.20975500
 H                  1.90305300   -2.67863000   -3.66791400
 H                  1.21836600   -4.29171400   -3.95740300
 H                  1.93442400   -3.89554300   -2.38229500
 C                 -1.33736100   -2.22244700   -4.06580900
 H                 -2.32190000   -1.86579000   -3.74658400
 H                 -1.48614100   -3.00545700   -4.82007000
 H                 -0.81610300   -1.38502600   -4.54409400
 C                 -0.06305200   -1.58301200   -1.30593300
 C                 -0.13473600   -2.19717800    1.62075500
 H                 -1.16935900   -2.52056100    1.44195800
 H                  0.48138300   -3.10099900    1.56342500
 C                  1.10454900   -2.42656200    4.45682600
 H                  0.67492500   -3.42342400    4.61272300
 H                  1.23040300   -1.95370700    5.43883200
 H                  2.10232000   -2.56005500    4.01912700
 C                  0.82300600    0.33954000    3.20518500
 H                  1.82387400    0.28485600    2.75934000
 H                  0.92696600    0.78082200    4.20404300
 H                  0.21965100    1.02164700    2.59593100
 C                 -1.70175700   -1.14846900    4.09044000
 H                 -2.33489800   -0.52870600    3.44636000
 H                 -1.63760500   -0.65354600    5.06732800
 H                 -2.20341700   -2.11324800    4.23335700
 C                 -2.15270300    1.10956400   -2.58675600
 H                 -1.43575300    0.29864700   -2.47721700
 C                 -2.16902000    1.85985000   -3.76528500
 H                 -1.47942700    1.61634300   -4.56972500
 C                 -3.07237700    2.91892000   -3.91007500
 H                 -3.08753400    3.50285700   -4.82680800
 C                 -3.95559700    3.22301500   -2.86954100
 H                 -4.65725100    4.04676800   -2.97406000
 C                 -3.93604400    2.46750700   -1.69153200
 H                 -4.62436300    2.72027100   -0.88843400
 C                 -3.03828000    1.39683200   -1.52815900
 C                 -3.80719900   -1.31154500   -0.28067300
 C                 -4.32248500   -1.66485100   -1.53982100
 H                 -4.24820200   -0.96321800   -2.36660200
 C                 -4.92895100   -2.90761700   -1.75246800
 H                 -5.31455200   -3.16116800   -2.73650600
 C                 -5.02880700   -3.82449500   -0.70290400
 H                 -5.49273100   -4.79344600   -0.86669600
 C                 -4.52274500   -3.49257600    0.55911600
 H                 -4.59395600   -4.20281800    1.37867600
 C                 -3.92344700   -2.24827800    0.76501700
 H                 -3.54086200   -2.00371300    1.75298000
 C                 -3.90350100    1.23442000    1.43138900
 C                 -5.30425800    1.18876800    1.55174600
 H                 -5.88627200    0.59716100    0.84792900
 C                 -5.96585900    1.87725700    2.57338000
 H                 -7.04888900    1.82579800    2.65043500
 C                 -5.23203600    2.62346900    3.50159000
 H                 -5.74332700    3.15474300    4.30009400
 C                 -3.83770400    2.67470300    3.40419500
 H                 -3.26147400    3.24212000    4.13070900
 C                 -3.18396500    1.98572500    2.37854200
 H                 -2.09891600    2.01151500    2.31848400
66
V1-I,Gsolv=-2899.688043
 V                 -1.50626100    1.06315200    0.23008100
 Si                -2.52585200   -2.28902100    0.01820800
 Si                -3.87401500    2.30429300   -0.07012200
 Si                 1.66865400    0.29726900   -0.01320100
 O                  0.29254800    1.22232500    0.09595400
 C                 -1.06542400   -3.47460800    0.18485800
 H                 -0.31481400   -3.27580800   -0.58529700
 H                 -1.40249400   -4.51312300    0.07554600
 H                 -0.57512200   -3.37706300    1.15922000
 C                 -3.28851500   -2.45669300   -1.70726100
 H                 -4.13530500   -1.77232400   -1.83200100
 H                 -3.64466500   -3.47877200   -1.88546700
 H                 -2.54207000   -2.21768600   -2.47202700
 C                 -3.82984700   -2.70213500    1.33411300
 H                 -3.41560600   -2.58949000    2.34268000
 H                 -4.17826900   -3.73675000    1.22616400
 H                 -4.70073600   -2.04176800    1.25297900
 C                 -2.01535300   -0.51308600    0.24713500
 C                 -2.59427200    1.79916000   -1.33703600
 H                 -2.08862900    2.66310700   -1.79166900
 H                 -2.98365800    1.12750400   -2.10394800
 C                 -5.39442700    1.19948800   -0.01487700
 H                 -5.99716800    1.32681900   -0.92112500
 H                 -6.03106400    1.42459900    0.84833900
 H                 -5.08267000    0.15262000    0.04555000
 C                 -2.94606900    2.14586900    1.68014700
 H                 -2.39070500    1.22412900    1.99741700
 H                 -3.78914300    2.07157300    2.37587800
 H                 -2.39032800    3.05376800    1.94227100
 C                 -4.31351500    4.14040100   -0.09338600
 H                 -3.40745100    4.75619000   -0.10607400
 H                 -4.90997100    4.42536300    0.78097500
 H                 -4.89242300    4.37871800   -0.99243700
 C                  0.99570200   -1.09033200    2.39927200
 H                 -0.02050000   -1.06378900    2.01208300
 C                  1.24942300   -1.71610200    3.62193200
 H                  0.43346000   -2.17026200    4.17864900
 C                  2.55369600   -1.76206000    4.12767200
 H                  2.75361400   -2.25021200    5.07787200
 C                  3.59737900   -1.17488100    3.40708800
 H                  4.61159800   -1.20261300    3.79695200
 C                  3.33645200   -0.54539900    2.18463300
 H                  4.15671500   -0.08221900    1.64109000
 C                  2.03376800   -0.49417800    1.65710800
 C                  1.43829600   -1.05232600   -1.30434700
 C                  2.22133100   -2.22068600   -1.27256200
 H                  2.94192400   -2.36609900   -0.47047800
 C                  2.07154300   -3.21981100   -2.23931200
 H                  2.68162000   -4.11783200   -2.19094900
 C                  1.12336000   -3.06960800   -3.25601100
 H                  0.99627900   -3.84858200   -4.00289500
 C                  0.33216000   -1.91702900   -3.30168000
 H                 -0.41181200   -1.79872100   -4.08514700
 C                  0.49245000   -0.91913600   -2.33663300
 H                 -0.14189500   -0.03758000   -2.37439700
 C                  3.09466600    1.42427900   -0.49791000
 C                  4.15522000    0.97756300   -1.30669700
 H                  4.13823500   -0.03260400   -1.70935000
 C                  5.23106700    1.81605500   -1.61673800
 H                  6.03938800    1.45132900   -2.24517600
 C                  5.26202900    3.12404200   -1.12418800
 H                  6.09543500    3.77834800   -1.36584900
 C                  4.21289300    3.58970400   -0.32408400
 H                  4.22956500    4.60776600    0.05647200
 C                  3.14264100    2.74577800   -0.01555500
 H                  2.32933600    3.11920500    0.60216800
127
V1-TSV1-IIa-Isomer1,Gsolv=-4057.265868
V       -0.095360000     -0.952463000     -0.094308000
Si      -1.688048000     -4.083911000     -0.302609000
Si       0.559552000     -0.217720000      3.375068000
Si      -3.049072000      0.540373000      0.061953000
O       -1.420109000      0.334888000      0.047147000
N        2.037738000     -1.612801000     -0.247991000
N        1.374743000      0.895462000      0.199457000
C        0.945159000      2.143952000      0.412747000
H       -0.130365000      2.254307000      0.464551000
C        1.809475000      3.220363000      0.561581000
H        1.388936000      4.201878000      0.748722000
C        3.196810000      3.024784000      0.466387000
C        3.626081000      1.718229000      0.215654000
H        4.681122000      1.502268000      0.125484000
C        2.693900000      0.677806000      0.099651000
C        3.068617000     -0.742059000     -0.109810000
C        4.394953000     -1.178082000     -0.135439000
H        5.188641000     -0.453964000     -0.004872000
C        4.715977000     -2.531676000     -0.306055000
C        3.633203000     -3.407922000     -0.443586000
H        3.770900000     -4.473877000     -0.573136000
C        2.332369000     -2.911597000     -0.405503000
H        1.474830000     -3.565764000     -0.491317000
C        4.161559000      4.201335000      0.662894000
C        3.980561000      4.748537000      2.100257000
H        2.960632000      5.105533000      2.271378000
H        4.664417000      5.587419000      2.271897000
H        4.193906000      3.972577000      2.843013000
C        3.835338000      5.315906000     -0.359162000
H        3.966985000      4.955945000     -1.384321000
H        4.503842000      6.170417000     -0.206452000
H        2.806315000      5.673101000     -0.260782000
C        5.634467000      3.790131000      0.479035000
H        5.940494000      3.034706000      1.211011000
H        6.279059000      4.663634000      0.620052000
H        5.824178000      3.398486000     -0.526753000
C        6.182043000     -2.982649000     -0.319927000
C        6.835859000     -2.613314000      1.034051000
H        6.813760000     -1.534739000      1.217689000
H        7.883884000     -2.932470000      1.042529000
H        6.320614000     -3.106696000      1.864828000
C        6.925802000     -2.258984000     -1.468582000
H        6.475663000     -2.497583000     -2.438126000
H        7.974851000     -2.573824000     -1.491618000
H        6.907574000     -1.171601000     -1.346248000
C        6.319293000     -4.502166000     -0.530714000
H        5.837299000     -5.069233000      0.272731000
H        7.379017000     -4.776318000     -0.537741000
H        5.889001000     -4.820345000     -1.486433000
C       -2.216598000     -4.401652000      1.484385000
H       -1.355172000     -4.340660000      2.158342000
H       -2.669285000     -5.395751000      1.588535000
H       -2.946390000     -3.655514000      1.808849000
C       -0.519254000     -5.501473000     -0.821379000
H       -0.120614000     -5.363842000     -1.833287000
H       -1.055695000     -6.458769000     -0.805610000
H        0.327208000     -5.590357000     -0.129363000
C       -3.212998000     -4.175639000     -1.431641000
H       -3.933455000     -3.395215000     -1.169542000
H       -3.708888000     -5.148363000     -1.321167000
H       -2.956406000     -4.052590000     -2.490359000
C       -0.850891000     -2.432741000     -0.372327000
C        0.128182000     -1.417299000      2.006563000
H       -0.867939000     -1.807959000      2.257961000
H        0.797019000     -2.287484000      2.087413000
C       -0.544335000      1.336209000      3.374460000
H       -1.016318000      1.489986000      2.401055000
H        0.032609000      2.237511000      3.615164000
H       -1.343681000      1.255217000      4.120706000
C        0.281784000     -1.086114000      5.050338000
H       -0.751305000     -1.446288000      5.132184000
H        0.470803000     -0.407570000      5.892592000
H        0.942890000     -1.954744000      5.161228000
C        2.384611000      0.337429000      3.378543000
H        3.049593000     -0.459194000      3.022993000
H        2.692441000      0.598406000      4.398783000
H        2.548269000      1.217718000      2.750808000
C       -3.291738000     -0.644434000     -2.519348000
H       -2.613471000     -1.386583000     -2.109236000
C       -3.724999000     -0.753379000     -3.842169000
H       -3.395392000     -1.589816000     -4.453680000
C       -4.578383000      0.215973000     -4.381342000
H       -4.913245000      0.136266000     -5.412302000
C       -4.996607000      1.289364000     -3.588843000
H       -5.657597000      2.046553000     -4.002897000
C       -4.561684000      1.390719000     -2.262402000
H       -4.887304000      2.235198000     -1.659528000
C       -3.701719000      0.428154000     -1.704033000
C       -3.932323000     -0.712825000      1.156770000
C       -5.003895000     -1.492560000      0.688064000
H       -5.317132000     -1.406721000     -0.349500000
C       -5.678625000     -2.381698000      1.532239000
H       -6.499391000     -2.979519000      1.144541000
C       -5.294621000     -2.502849000      2.870298000
H       -5.814722000     -3.194546000      3.527520000
C       -4.229541000     -1.736771000      3.357482000
H       -3.916889000     -1.833170000      4.393907000
C       -3.558482000     -0.855507000      2.507388000
H       -2.732120000     -0.272068000      2.900070000
C       -3.383544000      2.274940000      0.738913000
C       -4.303120000      2.527743000      1.771771000
H       -4.862487000      1.703497000      2.206374000
C       -4.506374000      3.822059000      2.264114000
H       -5.219474000      3.989884000      3.067135000
C       -3.790557000      4.896144000      1.728782000
H       -3.944951000      5.901456000      2.111865000
C       -2.873713000      4.669071000      0.696157000
H       -2.314671000      5.499113000      0.270465000
C       -2.677629000      3.374095000      0.210903000
H       -1.960881000      3.217952000     -0.590143000
C        0.343997000     -0.046074000     -2.533949000
C        0.152576000     -1.253400000     -2.641085000
C        0.031992000     -2.568846000     -3.279279000
H        0.691118000     -3.300035000     -2.805287000
H       -0.990766000     -2.944492000     -3.196345000
H        0.298702000     -2.487162000     -4.340442000
C        0.516527000      1.364042000     -2.707009000
C        1.799714000      1.917175000     -2.882074000
C       -0.607346000      2.211934000     -2.744077000
C        1.953070000      3.288358000     -3.077213000
C       -0.443794000      3.582432000     -2.943723000
C        0.834453000      4.128141000     -3.105036000
H        2.666475000      1.265046000     -2.854587000
H       -1.594770000      1.783640000     -2.617678000
H        2.948486000      3.702427000     -3.208121000
H       -1.319776000      4.224530000     -2.972190000
H        0.958151000      5.196780000     -3.255758000
127
V1-IIa-isomer1,Gsolv=-4057.309452
V        0.219032000     -0.773351000      0.108146000
Si       1.985955000     -3.720746000      0.767832000
Si      -0.121135000     -0.017290000     -3.429848000
Si       3.235428000      0.750094000      0.010736000
O        1.631929000      0.395091000      0.010879000
N       -1.857416000     -1.524890000     -0.271606000
N       -1.187224000      1.031139000     -0.343490000
C       -0.769325000      2.300057000     -0.264864000
H        0.306261000      2.431902000     -0.257121000
C       -1.644323000      3.375565000     -0.193493000
H       -1.232371000      4.377300000     -0.137207000
C       -3.032319000      3.153088000     -0.178937000
C       -3.449419000      1.822703000     -0.259080000
H       -4.501514000      1.579087000     -0.225002000
C       -2.508270000      0.787715000     -0.346417000
C       -2.876120000     -0.644410000     -0.421174000
C       -4.186357000     -1.079958000     -0.634910000
H       -4.965685000     -0.342491000     -0.777768000
C       -4.503820000     -2.441882000     -0.677517000
C       -3.432714000     -3.329811000     -0.506261000
H       -3.571427000     -4.403474000     -0.524903000
C       -2.145676000     -2.833795000     -0.321673000
H       -1.296916000     -3.497246000     -0.200300000
C       -4.007726000      4.330596000     -0.056978000
C       -3.793944000      5.291535000     -1.250985000
H       -2.773510000      5.685259000     -1.278850000
H       -4.479411000      6.143095000     -1.175077000
H       -3.984184000      4.781850000     -2.201668000
C       -3.727865000      5.078406000      1.269169000
H       -3.863964000      4.409891000      2.124983000
H       -4.416207000      5.924372000      1.375629000
H       -2.706951000      5.470552000      1.306345000
C       -5.478946000      3.874371000     -0.053398000
H       -5.745500000      3.354465000     -0.980350000
H       -6.132767000      4.748159000      0.033733000
H       -5.695502000      3.213510000      0.793002000
C       -5.952809000     -2.891024000     -0.906794000
C       -6.444465000     -2.343739000     -2.268706000
H       -6.416906000     -1.250383000     -2.303372000
H       -7.478739000     -2.658000000     -2.447788000
H       -5.824395000     -2.721263000     -3.088576000
C       -6.841842000     -2.328429000      0.228901000
H       -6.508704000     -2.697156000      1.204957000
H       -7.881739000     -2.640425000      0.081269000
H       -6.822085000     -1.234682000      0.258359000
C       -6.089974000     -4.425012000     -0.918945000
H       -5.501198000     -4.879108000     -1.723192000
H       -7.137505000     -4.697846000     -1.082251000
H       -5.777581000     -4.868554000      0.032674000
C        2.503601000     -3.877592000     -1.038636000
H        1.626776000     -3.977650000     -1.687850000
H        3.141516000     -4.757433000     -1.184985000
H        3.061420000     -2.998244000     -1.371292000
C        1.132999000     -5.345089000      1.274353000
H        0.857086000     -5.349044000      2.334569000
H        1.800530000     -6.198246000      1.099503000
H        0.220924000     -5.512791000      0.688399000
C        3.509056000     -3.469914000      1.867926000
H        3.938790000     -2.475876000      1.713964000
H        4.279309000     -4.217456000      1.641093000
H        3.255935000     -3.557829000      2.930416000
C        0.830262000     -2.283448000      0.926539000
C        0.276560000     -1.146659000     -1.995934000
H        1.353717000     -1.362528000     -2.026493000
H       -0.239276000     -2.101351000     -2.168268000
C        0.593058000      1.736094000     -3.237225000
H       -0.190622000      2.459374000     -2.987713000
H        1.069947000      2.072502000     -4.165332000
H        1.338489000      1.784648000     -2.438810000
C        0.635090000     -0.762043000     -5.012181000
H        1.723463000     -0.854973000     -4.914835000
H        0.426386000     -0.137552000     -5.890399000
H        0.237276000     -1.765471000     -5.206845000
C       -1.995083000      0.108957000     -3.731453000
H       -2.472587000     -0.876771000     -3.673587000
H       -2.194643000      0.519901000     -4.728855000
H       -2.483020000      0.760443000     -3.000221000
C        2.997876000      0.226037000      2.809028000
H        1.953185000      0.045186000      2.579720000
C        3.447153000      0.099529000      4.127221000
H        2.747420000     -0.178138000      4.911581000
C        4.791690000      0.327077000      4.433752000
H        5.144661000      0.224191000      5.456521000
C        5.682017000      0.693702000      3.417982000
H        6.727391000      0.879349000      3.650773000
C        5.225446000      0.823928000      2.103567000
H        5.930116000      1.119104000      1.328434000
C        3.878564000      0.582945000      1.772344000
C        4.197691000     -0.368821000     -1.164779000
C        5.221591000     -1.226420000     -0.723237000
H        5.503969000     -1.235506000      0.325277000
C        5.880318000     -2.087974000     -1.606303000
H        6.662037000     -2.746390000     -1.236762000
C        5.523624000     -2.112729000     -2.956943000
H        6.026729000     -2.788485000     -3.643207000
C        4.509413000     -1.268048000     -3.419993000
H        4.219317000     -1.286007000     -4.467101000
C        3.859815000     -0.407233000     -2.532775000
H        3.070525000      0.234922000     -2.912296000
C        3.389540000      2.553286000     -0.531353000
C        4.071245000      2.974233000     -1.685453000
H        4.586671000      2.244302000     -2.303717000
C        4.096850000      4.322036000     -2.062011000
H        4.627263000      4.622522000     -2.961885000
C        3.439493000      5.279137000     -1.285057000
H        3.457027000      6.325810000     -1.577059000
C        2.764800000      4.884127000     -0.123767000
H        2.262834000      5.625120000      0.493661000
C        2.745900000      3.537622000      0.245470000
H        2.226805000      3.246115000      1.156696000
C       -0.580420000     -0.557171000      1.882749000
C        0.091822000     -1.748008000      2.078293000
C        0.101036000     -2.484187000      3.408058000
H       -0.343410000     -3.478734000      3.289839000
H        1.132457000     -2.623761000      3.749415000
H       -0.456750000     -1.934053000      4.170313000
C       -1.617855000      0.104473000      2.641151000
C       -2.814811000     -0.560430000      2.989723000
C       -1.506518000      1.474841000      2.961773000
C       -3.854640000      0.117751000      3.627766000
C       -2.541696000      2.147460000      3.608398000
C       -3.725195000      1.475907000      3.939797000
H       -2.924071000     -1.610222000      2.731392000
H       -0.596177000      1.999198000      2.688598000
H       -4.769034000     -0.413435000      3.880141000
H       -2.428367000      3.200848000      3.850445000
H       -4.533923000      2.003294000      4.438075000
127
V1-TSIIa-IIIa-isomer1,Gsolv=-4057.296078
V       -0.560044000     -1.029847000      0.252402000
Si      -2.793218000     -3.741491000      0.191229000
Si      -0.038699000      0.368169000      3.485526000
Si      -3.205809000      0.878170000     -0.400314000
O       -1.673311000      0.343195000     -0.081571000
N        2.391177000     -1.311857000      1.156313000
N        1.267056000      1.025263000      0.271272000
C        0.721149000      2.198919000     -0.070255000
H       -0.357085000      2.199290000     -0.161978000
C        1.453608000      3.356571000     -0.306423000
H        0.919911000      4.260839000     -0.579038000
C        2.849679000      3.331556000     -0.169097000
C        3.412289000      2.101142000      0.180143000
H        4.480768000      2.016100000      0.317439000
C        2.606736000      0.964525000      0.369191000
C        3.215181000     -0.366263000      0.673875000
C        4.573712000     -0.623343000      0.450403000
H        5.199104000      0.144325000      0.012776000
C        5.131337000     -1.872598000      0.755644000
C        4.252482000     -2.837764000      1.260932000
H        4.585515000     -3.835181000      1.521369000
C        2.904385000     -2.508005000      1.429848000
H        2.202786000     -3.250190000      1.809206000
C        3.678839000      4.601269000     -0.401160000
C        3.214675000      5.697100000      0.588322000
H        2.156324000      5.940825000      0.456386000
H        3.793192000      6.614798000      0.432564000
H        3.358434000      5.372725000      1.624550000
C        3.453598000      5.087561000     -1.853387000
H        3.768458000      4.323973000     -2.573038000
H        4.035918000      5.996860000     -2.040895000
H        2.401263000      5.317696000     -2.044995000
C        5.187011000      4.365239000     -0.195638000
H        5.411833000      4.039320000      0.825797000
H        5.731662000      5.298595000     -0.371886000
H        5.579498000      3.616998000     -0.893160000
C        6.631936000     -2.119444000      0.540018000
C        7.433716000     -1.124101000      1.413861000
H        7.220512000     -0.085151000      1.143993000
H        8.509190000     -1.290051000      1.283765000
H        7.192304000     -1.252647000      2.474434000
C        6.986737000     -1.897258000     -0.949001000
H        6.447116000     -2.603619000     -1.586391000
H        8.061772000     -2.043956000     -1.103407000
H        6.731578000     -0.888416000     -1.286045000
C        7.047213000     -3.550796000      0.928830000
H        6.853246000     -3.757239000      1.986918000
H        8.120914000     -3.680824000      0.757949000
H        6.523193000     -4.301954000      0.327846000
C       -3.464991000     -3.376924000      1.912725000
H       -2.691306000     -3.524610000      2.674305000
H       -4.305217000     -4.041641000      2.146147000
H       -3.819948000     -2.346455000      1.989680000
C       -2.237167000     -5.557758000      0.140914000
H       -1.978475000     -5.884307000     -0.871674000
H       -3.046487000     -6.203978000      0.503198000
H       -1.365343000     -5.722560000      0.784832000
C       -4.148581000     -3.481572000     -1.105114000
H       -4.490249000     -2.442644000     -1.104518000
H       -5.010792000     -4.127705000     -0.898195000
H       -3.789630000     -3.706257000     -2.115685000
C       -1.377655000     -2.583024000     -0.140358000
C       -0.448296000     -1.046690000      2.316271000
H       -1.481643000     -1.360847000      2.536479000
H        0.199386000     -1.898901000      2.566365000
C       -0.667259000      2.071213000      2.907783000
H        0.168331000      2.740173000      2.675908000
H       -1.272955000      2.551779000      3.685236000
H       -1.274281000      1.998070000      2.002818000
C       -0.925798000     -0.008185000      5.130140000
H       -2.010097000     -0.077514000      4.976820000
H       -0.740044000      0.776234000      5.874913000
H       -0.592432000     -0.963658000      5.552888000
C        1.811347000      0.504635000      3.872890000
H        2.245439000     -0.475434000      4.099715000
H        1.961852000      1.154405000      4.744328000
H        2.369125000      0.929987000      3.034830000
C       -2.838073000     -0.511306000     -2.876398000
H       -1.879771000     -0.807145000     -2.462946000
C       -3.194159000     -0.945150000     -4.156688000
H       -2.510527000     -1.572028000     -4.723399000
C       -4.425182000     -0.574260000     -4.704877000
H       -4.706049000     -0.914623000     -5.697981000
C       -5.292261000      0.244384000     -3.972801000
H       -6.246551000      0.544940000     -4.397235000
C       -4.927221000      0.680877000     -2.696430000
H       -5.606496000      1.331577000     -2.149032000
C       -3.700056000      0.302003000     -2.119446000
C       -4.388326000      0.257778000      0.926822000
C       -5.617977000     -0.355351000      0.627859000
H       -5.918614000     -0.489849000     -0.407444000
C       -6.462946000     -0.817853000      1.641961000
H       -7.403545000     -1.297601000      1.384773000
C       -6.093624000     -0.673814000      2.981996000
H       -6.746026000     -1.038313000      3.770688000
C       -4.873106000     -0.070681000      3.302382000
H       -4.569273000      0.031753000      4.340681000
C       -4.032486000      0.385065000      2.284728000
H       -3.080283000      0.829462000      2.554023000
C       -3.104605000      2.762102000     -0.379252000
C       -3.518910000      3.540801000      0.715297000
H       -4.002008000      3.064848000      1.564281000
C       -3.315744000      4.924619000      0.737474000
H       -3.640425000      5.505610000      1.596591000
C       -2.693373000      5.558195000     -0.341736000
H       -2.534309000      6.633215000     -0.325630000
C       -2.283173000      4.803651000     -1.446867000
H       -1.808498000      5.291172000     -2.294777000
C       -2.490805000      3.422326000     -1.462336000
H       -2.169606000      2.848159000     -2.328915000
C        0.565237000     -1.543246000     -1.205974000
C       -0.310734000     -2.620518000     -1.159589000
C       -0.259822000     -3.787639000     -2.131648000
H        0.056377000     -4.697387000     -1.610353000
H       -1.256167000     -3.974936000     -2.543830000
H        0.434873000     -3.590770000     -2.950931000
C        1.732033000     -1.318390000     -2.036187000
C        2.719843000     -2.310101000     -2.218506000
C        1.932100000     -0.066101000     -2.654262000
C        3.851590000     -2.061673000     -2.994710000
C        3.067513000      0.182084000     -3.424245000
C        4.035661000     -0.813984000     -3.599581000
H        2.604740000     -3.268052000     -1.720784000
H        1.186887000      0.708947000     -2.510004000
H        4.597124000     -2.841997000     -3.120461000
H        3.198361000      1.156438000     -3.887850000
H        4.921495000     -0.620417000     -4.198039000
83
V1-IIIa,Gsolv=-3247.489879
V       -1.081594000     -0.225967000     -0.576418000
Si      -2.863796000     -2.653813000      1.283183000
Si      -3.852080000      0.405793000     -2.437382000
Si       2.116043000     -0.538087000     -0.352897000
O        0.560377000     -0.871423000     -0.859731000
C       -2.470865000     -3.967600000     -0.011851000
H       -2.945169000     -3.728580000     -0.969924000
H       -2.817991000     -4.958398000      0.303097000
H       -1.389014000     -4.021916000     -0.179655000
C       -4.733925000     -2.519526000      1.552444000
H       -4.974820000     -1.831499000      2.370654000
H       -5.150039000     -3.500488000      1.812744000
H       -5.246091000     -2.163575000      0.652876000
C       -2.043113000     -3.109689000      2.930241000
H       -0.964446000     -3.257921000      2.810719000
H       -2.466593000     -4.040235000      3.327355000
H       -2.195734000     -2.326708000      3.681609000
C       -2.163889000     -1.057236000      0.640128000
C       -1.992386000      0.108613000     -2.363753000
H       -1.444521000      0.954090000     -2.809152000
H       -1.755564000     -0.786410000     -2.963665000
C       -4.739215000     -1.266565000     -2.391658000
H       -4.499771000     -1.862123000     -3.280648000
H       -5.828083000     -1.143895000     -2.353041000
H       -4.432032000     -1.840657000     -1.512260000
C       -4.477313000      1.479297000     -1.006865000
H       -4.422178000      0.935340000     -0.058623000
H       -5.520618000      1.773716000     -1.172211000
H       -3.879715000      2.391461000     -0.898980000
C       -4.289975000      1.288569000     -4.059766000
H       -3.814129000      2.275436000     -4.110310000
H       -5.373301000      1.434011000     -4.153621000
H       -3.949720000      0.710819000     -4.927174000
C        1.112481000     -0.893948000      2.296816000
H        0.446359000     -1.614941000      1.831682000
C        1.012152000     -0.665041000      3.670501000
H        0.287705000     -1.221115000      4.259946000
C        1.848099000      0.276249000      4.283037000
H        1.774349000      0.458360000      5.351840000
C        2.777027000      0.981339000      3.512602000
H        3.424457000      1.718318000      3.980287000
C        2.866659000      0.749591000      2.135650000
H        3.578325000      1.324572000      1.548753000
C        2.036941000     -0.190837000      1.500959000
C        3.129386000     -2.072473000     -0.726274000
C        4.474120000     -2.177417000     -0.324576000
H        4.943584000     -1.360817000      0.220676000
C        5.225192000     -3.320182000     -0.610548000
H        6.262143000     -3.382737000     -0.291321000
C        4.640007000     -4.383972000     -1.306494000
H        5.222137000     -5.273996000     -1.529905000
C        3.304738000     -4.298871000     -1.711551000
H        2.846119000     -5.123284000     -2.251287000
C        2.557645000     -3.152251000     -1.422430000
H        1.519627000     -3.089237000     -1.738026000
C        2.811270000      0.964154000     -1.240083000
C        3.764583000      0.845204000     -2.267923000
H        4.146269000     -0.136276000     -2.538039000
C        4.233000000      1.972389000     -2.950990000
H        4.969928000      1.859334000     -3.741753000
C        3.752290000      3.242316000     -2.617571000
H        4.114650000      4.118573000     -3.148644000
C        2.804412000      3.381506000     -1.597888000
H        2.423543000      4.363351000     -1.330279000
C        2.343770000      2.253193000     -0.916107000
H        1.612982000      2.383455000     -0.124051000
C       -2.035117000      0.259108000      1.184333000
C       -1.260755000      1.243109000      0.461307000
C       -2.642757000      0.617705000      2.526584000
H       -1.976238000      0.258151000      3.318289000
H       -2.755957000      1.697753000      2.638269000
H       -3.613084000      0.132530000      2.649384000
C       -0.828564000      2.563840000      0.889023000
C       -0.969365000      3.660101000      0.015675000
C       -0.170503000      2.759359000      2.120045000
C       -0.482321000      4.918242000      0.370266000
H       -1.451260000      3.505989000     -0.945010000
C        0.322764000      4.017686000      2.466429000
H       -0.008230000      1.912748000      2.778888000
C        0.166327000      5.102542000      1.596971000
H       -0.600735000      5.753693000     -0.314225000
H        0.843109000      4.145921000      3.411475000
H        0.554269000      6.080278000      1.867971000
64
V1-IVa,Gsolv=-2722.080911
V        1.350305000     -1.366860000     -0.197752000
Si       3.634139000     -2.742874000      0.069119000
Si      -1.689063000     -0.236468000      0.010955000
O       -0.457589000     -1.352641000     -0.115253000
C        2.383536000     -2.204206000      1.352010000
H        2.812507000     -1.591401000      2.146913000
H        1.820698000     -3.049186000      1.776151000
C        2.698814000     -2.528607000     -1.673211000
H        2.108584000     -3.412706000     -1.940829000
H        3.543808000     -2.480016000     -2.369676000
H        2.176387000     -1.585705000     -1.983389000
C        5.199899000     -1.704021000      0.015340000
H        4.935583000     -0.643804000     -0.048402000
H        5.827248000     -1.959570000     -0.846296000
H        5.796047000     -1.856966000      0.922157000
C        3.997464000     -4.596641000      0.060037000
H        4.571986000     -4.872594000      0.951134000
H        4.576505000     -4.891673000     -0.822719000
H        3.067202000     -5.175305000      0.069464000
C       -1.085161000      0.738693000     -2.608185000
H       -0.937460000     -0.310565000     -2.855135000
C       -0.902004000      1.702458000     -3.602111000
H       -0.616190000      1.401275000     -4.606590000
C       -1.085908000      3.057868000     -3.302039000
H       -0.942193000      3.810853000     -4.072322000
C       -1.450856000      3.436969000     -2.008000000
H       -1.586392000      4.487605000     -1.765621000
C       -1.627969000      2.465158000     -1.016880000
H       -1.890489000      2.778100000     -0.009764000
C       -1.448720000      1.099691000     -1.296426000
C       -3.301064000     -1.154546000     -0.293121000
C       -4.456618000     -0.481313000     -0.730358000
H       -4.412604000      0.585295000     -0.940951000
C       -5.664656000     -1.161431000     -0.910404000
H       -6.545612000     -0.623134000     -1.250165000
C       -5.736669000     -2.535412000     -0.658013000
H       -6.674196000     -3.066818000     -0.798589000
C       -4.597251000     -3.223676000     -0.228814000
H       -4.647861000     -4.292142000     -0.035403000
C       -3.392406000     -2.537072000     -0.049346000
H       -2.508835000     -3.078325000      0.279706000
C       -1.700963000      0.551654000      1.718736000
C       -2.818970000      0.465360000      2.567930000
H       -3.703352000     -0.076025000      2.241262000
C       -2.813974000      1.065147000      3.832267000
H       -3.688013000      0.985146000      4.473399000
C       -1.685764000      1.764612000      4.269608000
H       -1.680197000      2.231734000      5.250974000
C       -0.563498000      1.861707000      3.439037000
H        0.317483000      2.405178000      3.770332000
C       -0.573610000      1.261260000      2.178355000
H        0.306558000      1.345770000      1.548143000
C        2.006776000      0.174143000     -0.212365000
C        2.409623000      1.553243000     -0.117175000
C        3.254462000      1.980332000      0.933706000
C        1.952615000      2.512827000     -1.048810000
C        3.626854000      3.319438000      1.045965000
H        3.600870000      1.249007000      1.658398000
C        2.332855000      3.848522000     -0.931374000
H        1.285379000      2.198952000     -1.844002000
C        3.169967000      4.259148000      0.113331000
H        4.273568000      3.632739000      1.861393000
H        1.964769000      4.573969000     -1.651849000
H        3.460008000      5.302201000      0.203439000
127
V1-TSIIa-VIa-isomer1,Gsolv=-4057.253100
V       -0.030119000     -0.654738000      0.257053000
Si       0.425060000     -4.287398000     -1.694561000
Si      -0.644878000      0.528874000     -3.196244000
Si       3.242235000      0.495835000      0.241212000
O        1.697505000     -0.022273000      0.204852000
N       -2.141865000     -0.775124000      0.033923000
N       -0.752868000      1.349896000      0.348345000
C        0.039865000      2.413703000      0.578456000
H        1.085127000      2.193391000      0.725250000
C       -0.432171000      3.713667000      0.617073000
H        0.280669000      4.510756000      0.794202000
C       -1.794900000      3.983736000      0.397771000
C       -2.612806000      2.872485000      0.190757000
H       -3.674003000      2.995769000      0.025725000
C       -2.079390000      1.577302000      0.182942000
C       -2.878416000      0.359598000      0.012518000
C       -4.265078000      0.324884000     -0.148158000
H       -4.815496000      1.257449000     -0.167094000
C       -4.943902000     -0.888786000     -0.298558000
C       -4.154774000     -2.049217000     -0.248873000
H       -4.587368000     -3.037390000     -0.338610000
C       -2.781156000     -1.950192000     -0.073799000
H       -2.154354000     -2.830749000     -0.012149000
C       -2.308870000      5.427198000      0.373236000
C       -1.590326000      6.187664000     -0.768592000
H       -0.506249000      6.208300000     -0.622750000
H       -1.944358000      7.223859000     -0.809808000
H       -1.788212000      5.716369000     -1.736949000
C       -1.993473000      6.106062000      1.727656000
H       -2.487889000      5.581762000      2.552555000
H       -2.348278000      7.142685000      1.718671000
H       -0.919405000      6.123193000      1.934976000
C       -3.827898000      5.503387000      0.130458000
H       -4.107508000      5.066385000     -0.834435000
H       -4.145036000      6.551090000      0.121160000
H       -4.391981000      4.995043000      0.920460000
C       -6.464041000     -0.904899000     -0.505028000
C       -6.804844000     -0.118910000     -1.794519000
H       -6.481893000      0.924916000     -1.732430000
H       -7.887537000     -0.124825000     -1.963532000
H       -6.317230000     -0.567347000     -2.666335000
C       -7.152352000     -0.234627000      0.708412000
H       -6.916159000     -0.768063000      1.635220000
H       -8.239976000     -0.241804000      0.574862000
H       -6.839076000      0.806971000      0.830379000
C       -7.014164000     -2.336620000     -0.646805000
H       -6.580579000     -2.854443000     -1.509164000
H       -8.098251000     -2.299381000     -0.794909000
H       -6.823234000     -2.935673000      0.250130000
C        1.305125000     -3.726182000     -3.264902000
H        0.834474000     -2.844164000     -3.705086000
H        1.274991000     -4.540609000     -3.999750000
H        2.356443000     -3.488752000     -3.074436000
C       -1.410530000     -4.564085000     -2.049987000
H       -1.932531000     -4.952431000     -1.167739000
H       -1.515253000     -5.307233000     -2.849816000
H       -1.914189000     -3.648740000     -2.373826000
C        1.184085000     -5.923044000     -1.120535000
H        2.251573000     -5.796710000     -0.907686000
H        1.078256000     -6.695220000     -1.892334000
H        0.700482000     -6.284884000     -0.206407000
C        0.677754000     -3.129862000     -0.267956000
C       -0.188297000     -0.812326000     -1.978227000
H        0.856177000     -1.077315000     -2.195486000
H       -0.799170000     -1.676591000     -2.273045000
C       -0.026190000      2.275495000     -2.784209000
H       -0.685858000      2.783099000     -2.074356000
H        0.011974000      2.886503000     -3.694541000
H        0.979807000      2.258494000     -2.355051000
C        0.099254000      0.092638000     -4.898582000
H        1.194272000      0.057250000     -4.837841000
H       -0.170953000      0.833630000     -5.662365000
H       -0.245280000     -0.890257000     -5.243562000
C       -2.533601000      0.633967000     -3.439339000
H       -2.979986000     -0.365267000     -3.516601000
H       -2.776268000      1.181889000     -4.358443000
H       -3.024348000      1.148787000     -2.607437000
C        2.581882000      1.030063000      2.945609000
H        1.694055000      0.442245000      2.716521000
C        2.755177000      1.551366000      4.231699000
H        2.008018000      1.358699000      4.997433000
C        3.885752000      2.318282000      4.531280000
H        4.021358000      2.723808000      5.530539000
C        4.841627000      2.565082000      3.539423000
H        5.719436000      3.164796000      3.766126000
C        4.664187000      2.042630000      2.254595000
H        5.410048000      2.253970000      1.490628000
C        3.536444000      1.263639000      1.935493000
C        4.365495000     -0.989514000     -0.043327000
C        5.584037000     -1.160761000      0.636925000
H        5.908770000     -0.415651000      1.359455000
C        6.382951000     -2.287782000      0.417384000
H        7.319099000     -2.402885000      0.957600000
C        5.973062000     -3.269678000     -0.490117000
H        6.590051000     -4.148165000     -0.659538000
C        4.761951000     -3.119079000     -1.173938000
H        4.434064000     -3.883961000     -1.873433000
C        3.969211000     -1.990793000     -0.949947000
H        3.015135000     -1.898725000     -1.459393000
C        3.513654000      1.785168000     -1.110583000
C        3.725256000      1.380474000     -2.442298000
H        3.831422000      0.323246000     -2.673456000
C        3.794289000      2.311063000     -3.481771000
H        3.946797000      1.973084000     -4.503293000
C        3.659391000      3.675889000     -3.207891000
H        3.707308000      4.401649000     -4.015193000
C        3.460936000      4.101806000     -1.891473000
H        3.359129000      5.161592000     -1.671662000
C        3.389687000      3.163537000     -0.857190000
H        3.235893000      3.511775000      0.161930000
C       -0.402813000     -1.126319000      1.889784000
C        1.225582000     -2.880704000      0.810327000
C        2.066426000     -2.830913000      2.005727000
H        2.531292000     -1.848868000      2.105722000
H        1.477554000     -3.026340000      2.906696000
H        2.856464000     -3.586144000      1.915619000
C       -1.181796000     -1.749231000      2.914688000
C       -1.396145000     -3.151851000      2.970783000
C       -1.811651000     -0.947710000      3.903194000
C       -2.190297000     -3.715679000      3.968176000
C       -2.618943000     -1.519615000      4.883668000
C       -2.811182000     -2.907442000      4.928783000
H       -0.932101000     -3.782698000      2.218748000
H       -1.654364000      0.127140000      3.877244000
H       -2.334295000     -4.793288000      3.992120000
H       -3.095222000     -0.882391000      5.624840000
H       -3.432675000     -3.351030000      5.701234000
108
V1-VIa,Gsolv=-3531.968031
V       -0.112390000     -0.693146000     -0.130072000
Si      -0.056206000     -1.420932000     -3.293189000
Si       2.965589000      0.463839000     -0.217497000
O        1.356324000      0.331787000     -0.554012000
N       -1.193594000      1.132961000      0.334755000
N       -2.245893000     -1.150255000     -0.244173000
C       -2.728863000     -2.390147000     -0.458756000
H       -1.984936000     -3.167902000     -0.559329000
C       -4.081906000     -2.673127000     -0.541860000
H       -4.382678000     -3.699350000     -0.720445000
C       -5.035451000     -1.648121000     -0.392285000
C       -4.526578000     -0.373286000     -0.144494000
H       -5.196154000      0.462377000      0.002756000
C       -3.144257000     -0.151576000     -0.072866000
C       -2.543023000      1.160577000      0.220849000
C       -3.266076000      2.343747000      0.382965000
H       -4.342633000      2.326176000      0.268155000
C       -2.617266000      3.548655000      0.684644000
C       -1.221448000      3.487881000      0.805355000
H       -0.629288000      4.362676000      1.041057000
C       -0.556240000      2.280544000      0.616996000
H        0.521039000      2.211386000      0.691113000
C       -6.534045000     -1.954862000     -0.492076000
C       -6.913594000     -2.986056000      0.598490000
H       -6.361818000     -3.923612000      0.482676000
H       -7.982644000     -3.218115000      0.538028000
H       -6.704016000     -2.592853000      1.598946000
C       -6.833537000     -2.547109000     -1.890882000
H       -6.568553000     -1.837205000     -2.681641000
H       -7.901207000     -2.776435000     -1.979479000
H       -6.277538000     -3.472355000     -2.068862000
C       -7.402890000     -0.697800000     -0.298383000
H       -7.256004000     -0.249716000      0.690601000
H       -8.460328000     -0.967626000     -0.382807000
H       -7.195223000      0.061661000     -1.060330000
C       -3.427351000      4.839857000      0.859974000
C       -4.445513000      4.649028000      2.010422000
H       -5.147882000      3.835384000      1.804129000
H       -5.029341000      5.565611000      2.149364000
H       -3.934024000      4.422889000      2.952009000
C       -4.184250000      5.144441000     -0.455735000
H       -3.484768000      5.275808000     -1.287998000
H       -4.765886000      6.066646000     -0.348013000
H       -4.878667000      4.341693000     -0.722705000
C       -2.530672000      6.045853000      1.197833000
H       -1.984325000      5.896226000      2.135166000
H       -3.150457000      6.940458000      1.315563000
H       -1.805540000      6.248816000      0.402634000
C        0.110377000     -1.519777000      1.323726000
C        0.252664000     -2.152855000     -1.590505000
H        1.329620000     -2.324998000     -1.452485000
H       -0.227792000     -3.131278000     -1.479692000
C       -1.195251000     -2.559517000     -4.303626000
H       -0.735444000     -3.543367000     -4.455721000
H       -1.424602000     -2.135525000     -5.289136000
H       -2.145648000     -2.714570000     -3.776635000
C       -0.937527000      0.270985000     -3.205734000
H       -1.922961000      0.189721000     -2.731623000
H       -1.086020000      0.679345000     -4.213018000
H       -0.347143000      0.996313000     -2.634517000
C        1.573483000     -1.141860000     -4.219092000
H        2.210833000     -0.447301000     -3.660437000
H        1.408392000     -0.714360000     -5.215797000
H        2.123554000     -2.082789000     -4.338082000
C        2.337177000      1.099831000      2.502468000
H        1.590719000      0.316019000      2.404193000
C        2.456532000      1.783764000      3.715137000
H        1.816224000      1.514127000      4.551331000
C        3.399698000      2.808069000      3.851907000
H        3.495098000      3.341332000      4.794259000
C        4.219604000      3.142715000      2.769593000
H        4.951376000      3.940674000      2.867431000
C        4.097913000      2.452289000      1.558757000
H        4.737501000      2.731000000      0.724636000
C        3.158433000      1.416829000      1.401635000
C        3.769065000     -1.232785000     -0.082759000
C        3.900684000     -1.890629000      1.152796000
H        3.589589000     -1.393664000      2.067290000
C        4.411014000     -3.189479000      1.229910000
H        4.489830000     -3.680034000      2.196046000
C        4.802537000     -3.857375000      0.066176000
H        5.198391000     -4.868107000      0.123714000
C        4.682166000     -3.220392000     -1.173859000
H        4.982554000     -3.734659000     -2.083172000
C        4.171589000     -1.921739000     -1.243531000
H        4.080693000     -1.441538000     -2.214654000
C        3.749803000      1.417383000     -1.638829000
C        5.141384000      1.451680000     -1.844879000
H        5.798886000      0.891008000     -1.183526000
C        5.699508000      2.181503000     -2.898729000
H        6.776997000      2.191968000     -3.041483000
C        4.869539000      2.889609000     -3.774520000
H        5.300514000      3.452811000     -4.598093000
C        3.483445000      2.862320000     -3.591407000
H        2.832893000      3.400908000     -4.275831000
C        2.933182000      2.132689000     -2.533395000
H        1.854579000      2.100228000     -2.404321000
C        0.461687000     -2.291965000      2.477923000
C        1.067087000     -3.565288000      2.337835000
C        0.233255000     -1.804525000      3.788552000
C        1.431153000     -4.308272000      3.458291000
H        1.263615000     -3.938579000      1.337785000
C        0.594226000     -2.557887000      4.904840000
H       -0.229232000     -0.828582000      3.909221000
C        1.197139000     -3.812408000      4.748124000
H        1.903667000     -5.278753000      3.327860000
H        0.410789000     -2.165031000      5.901873000
H        1.483176000     -4.395004000      5.619304000
127
V1-TSV1-IIb-isomer1,Gsolv=-4057.260846
V       -0.056878000     -0.471954000      0.114345000
Si      -1.357799000     -3.541148000      1.252169000
Si       0.589400000      1.630466000      3.019316000
Si      -3.126739000      0.797529000     -0.188479000
O       -1.492904000      0.654700000     -0.208694000
N        2.129084000     -0.932930000      0.270346000
N        1.248087000      1.481859000     -0.330865000
C        0.718776000      2.677594000     -0.614053000
H       -0.360080000      2.734495000     -0.527139000
C        1.487617000      3.767908000     -1.001022000
H        0.990771000      4.712075000     -1.195462000
C        2.879734000      3.630460000     -1.140278000
C        3.413814000      2.371207000     -0.849079000
H        4.477143000      2.199175000     -0.937328000
C        2.577867000      1.327904000     -0.425327000
C        3.077250000     -0.004309000     -0.006418000
C        4.436418000     -0.283172000      0.152808000
H        5.160730000      0.493580000     -0.055849000
C        4.875771000     -1.534662000      0.606152000
C        3.875686000     -2.472433000      0.886688000
H        4.105806000     -3.468368000      1.243242000
C        2.536837000     -2.133208000      0.707057000
H        1.743287000     -2.839437000      0.910728000
C        3.738494000      4.825634000     -1.573504000
C        3.579079000      5.957235000     -0.528844000
H        2.540311000      6.290272000     -0.445913000
H        4.186723000      6.822158000     -0.817416000
H        3.905181000      5.623017000      0.461741000
C        3.255451000      5.325228000     -2.956439000
H        3.353584000      4.538750000     -3.712655000
H        3.856263000      6.183903000     -3.276050000
H        2.208405000      5.641372000     -2.932198000
C        5.232867000      4.467694000     -1.680035000
H        5.642277000      4.140994000     -0.717824000
H        5.798779000      5.350199000     -1.995038000
H        5.411159000      3.680154000     -2.420726000
C        6.374214000     -1.809701000      0.785441000
C        6.946357000     -0.820461000      1.829996000
H        6.826175000      0.220624000      1.514923000
H        8.016690000     -1.005236000      1.973666000
H        6.445155000     -0.939115000      2.796316000
C        7.095013000     -1.606663000     -0.569212000
H        6.701814000     -2.291324000     -1.328405000
H        8.167179000     -1.801124000     -0.455821000
H        6.980169000     -0.585029000     -0.944421000
C        6.645631000     -3.245611000      1.271922000
H        6.185974000     -3.438075000      2.247090000
H        7.724288000     -3.397836000      1.379781000
H        6.275380000     -3.992180000      0.560985000
C       -1.778602000     -3.090330000      3.041567000
H       -0.900008000     -2.692416000      3.560352000
H       -2.137909000     -3.970729000      3.589402000
H       -2.558736000     -2.324448000      3.073193000
C       -0.082594000     -4.954497000      1.266182000
H        0.339109000     -5.130102000      0.271435000
H       -0.546188000     -5.889488000      1.605743000
H        0.741452000     -4.728394000      1.954262000
C       -2.938715000     -4.164528000      0.404277000
H       -3.640464000     -3.339697000      0.247065000
H       -3.431537000     -4.912367000      1.038551000
H       -2.734434000     -4.630753000     -0.564251000
C       -0.667234000     -2.005370000      0.473609000
C        0.202029000     -0.014947000      2.227817000
H       -0.796647000     -0.295068000      2.593191000
H        0.877507000     -0.769043000      2.657681000
C       -0.596056000      3.017067000      2.458222000
H       -1.160270000      2.725397000      1.568919000
H       -0.054566000      3.940766000      2.220665000
H       -1.320773000      3.259294000      3.244733000
C        0.377791000      1.466647000      4.908013000
H       -0.634684000      1.123155000      5.154318000
H        0.543604000      2.424737000      5.418156000
H        1.082662000      0.735845000      5.323892000
C        2.384127000      2.225301000      2.757126000
H        3.088115000      1.384215000      2.739439000
H        2.680090000      2.890156000      3.578191000
H        2.503525000      2.783034000      1.823587000
C       -3.336541000     -1.286751000     -2.124852000
H       -2.499185000     -1.712452000     -1.579046000
C       -3.871472000     -1.957168000     -3.227850000
H       -3.454575000     -2.910233000     -3.543896000
C       -4.946165000     -1.402778000     -3.931629000
H       -5.362965000     -1.923496000     -4.789851000
C       -5.480212000     -0.175193000     -3.527950000
H       -6.313191000      0.261811000     -4.072766000
C       -4.939588000      0.491998000     -2.423442000
H       -5.358909000      1.449975000     -2.124406000
C       -3.861115000     -0.050731000     -1.702214000
C       -3.885006000      0.071022000      1.376627000
C       -4.875213000     -0.926138000      1.326849000
H       -5.216055000     -1.297215000      0.363573000
C       -5.429968000     -1.458034000      2.495990000
H       -6.187333000     -2.234856000      2.430977000
C       -5.005304000     -0.996162000      3.744529000
H       -5.430629000     -1.411136000      4.654348000
C       -4.020981000     -0.004443000      3.817744000
H       -3.675852000      0.352322000      4.784616000
C       -3.469404000      0.518451000      2.646274000
H       -2.701112000      1.280764000      2.723311000
C       -3.498201000      2.649804000     -0.282950000
C       -4.234835000      3.346658000      0.689865000
H       -4.658388000      2.805853000      1.531953000
C       -4.428019000      4.730144000      0.602665000
H       -4.997335000      5.246610000      1.371159000
C       -3.886931000      5.447344000     -0.467436000
H       -4.034932000      6.521868000     -0.535988000
C       -3.157270000      4.773424000     -1.453825000
H       -2.742265000      5.322525000     -2.295678000
C       -2.969751000      3.392645000     -1.357710000
H       -2.406071000      2.882374000     -2.136403000
C        0.307293000     -0.535240000     -2.252898000
C        0.301130000     -1.739601000     -1.986587000
C        0.493054000     -3.161233000     -2.122911000
C        1.793789000     -3.697556000     -2.097162000
C       -0.595433000     -4.022640000     -2.346335000
C        1.994718000     -5.067906000     -2.272113000
H        2.636936000     -3.034275000     -1.938053000
C       -0.388151000     -5.387984000     -2.529129000
H       -1.597187000     -3.613220000     -2.361760000
C        0.906437000     -5.918762000     -2.487207000
H        3.003420000     -5.470572000     -2.242831000
H       -1.239829000     -6.041637000     -2.694418000
H        1.063882000     -6.985080000     -2.619652000
C        0.235458000      0.683380000     -3.071064000
H        1.170775000      1.248883000     -3.036219000
H        0.028266000      0.412602000     -4.112685000
H       -0.566960000      1.331211000     -2.707547000
127
V1-IIb-isomer1,Gsolv=-4057.299809
V        0.030056000     -0.471000000     -0.191777000
Si       1.570777000     -3.453347000     -1.369978000
Si      -1.656450000      1.353886000     -3.046595000
Si       2.947386000      1.310329000     -0.118414000
O        1.425889000      0.725076000     -0.058295000
N       -2.062410000     -1.148184000     -0.432332000
N       -1.363213000      1.191301000      0.574454000
C       -0.911404000      2.326841000      1.121486000
H        0.156024000      2.491686000      1.024655000
C       -1.743365000      3.231179000      1.766878000
H       -1.310838000      4.139729000      2.171089000
C       -3.118844000      2.962544000      1.883553000
C       -3.566123000      1.759881000      1.330941000
H       -4.609089000      1.485693000      1.402276000
C       -2.670263000      0.898226000      0.679651000
C       -3.072245000     -0.383405000      0.056877000
C       -4.405262000     -0.787550000     -0.053351000
H       -5.183449000     -0.139322000      0.328538000
C       -4.754798000     -1.993419000     -0.673824000
C       -3.692787000     -2.761177000     -1.166502000
H       -3.854813000     -3.705989000     -1.669536000
C       -2.385486000     -2.302803000     -1.032923000
H       -1.549268000     -2.873635000     -1.416169000
C       -4.048810000      3.962565000      2.582553000
C       -3.993144000      5.310177000      1.822276000
H       -2.982531000      5.728908000      1.811133000
H       -4.653134000      6.040136000      2.304155000
H       -4.316852000      5.186374000      0.783425000
C       -3.571154000      4.169434000      4.040117000
H       -3.595818000      3.226685000      4.597271000
H       -4.223846000      4.886401000      4.550500000
H       -2.549854000      4.559201000      4.082818000
C       -5.511651000      3.481033000      2.613226000
H       -5.916789000      3.346832000      1.604119000
H       -6.131854000      4.227472000      3.119643000
H       -5.618637000      2.537966000      3.160777000
C       -6.229395000     -2.389543000     -0.818871000
C       -6.949368000     -1.319485000     -1.675993000
H       -6.912622000     -0.331040000     -1.207472000
H       -8.003249000     -1.589753000     -1.805508000
H       -6.489669000     -1.237701000     -2.666318000
C       -6.883839000     -2.460105000      0.581578000
H       -6.386337000     -3.207454000      1.208967000
H       -7.939049000     -2.739449000      0.488111000
H       -6.840240000     -1.498845000      1.102976000
C       -6.396488000     -3.758484000     -1.504637000
H       -5.987909000     -3.756451000     -2.520711000
H       -7.460856000     -4.003409000     -1.578392000
H       -5.910854000     -4.559333000     -0.936481000
C        1.372479000     -2.940482000     -3.179305000
H        0.316112000     -2.903964000     -3.470128000
H        1.881175000     -3.649464000     -3.843429000
H        1.797067000     -1.946653000     -3.347676000
C        0.685711000     -5.117653000     -1.119223000
H        0.771703000     -5.451570000     -0.079750000
H        1.127192000     -5.889011000     -1.762789000
H       -0.381845000     -5.051686000     -1.362286000
C        3.400177000     -3.692874000     -0.964372000
H        3.933610000     -2.739149000     -0.966604000
H        3.871638000     -4.345833000     -1.709293000
H        3.522825000     -4.154683000      0.020316000
C        0.774656000     -2.137073000     -0.332186000
C       -0.408267000      0.255139000     -2.190499000
H        0.588210000      0.649856000     -2.428859000
H       -0.476584000     -0.725813000     -2.686682000
C       -2.202943000      2.918596000     -2.110506000
H       -2.869684000      2.698561000     -1.272004000
H       -2.743660000      3.578235000     -2.801033000
H       -1.352171000      3.481845000     -1.714805000
C       -0.893867000      1.971528000     -4.675897000
H       -0.002551000      2.578889000     -4.475633000
H       -1.601027000      2.586593000     -5.247081000
H       -0.585386000      1.131576000     -5.309861000
C       -3.232592000      0.385108000     -3.487766000
H       -2.987251000     -0.497099000     -4.091414000
H       -3.921343000      1.008491000     -4.071487000
H       -3.768435000      0.039414000     -2.598550000
C        2.859756000      0.712762000      2.649940000
H        2.002593000      0.111612000      2.359319000
C        3.268576000      0.735892000      3.986734000
H        2.732776000      0.145750000      4.726058000
C        4.364841000      1.515419000      4.369304000
H        4.685306000      1.536238000      5.407656000
C        5.046482000      2.271419000      3.409352000
H        5.895624000      2.883946000      3.701654000
C        4.635048000      2.240200000      2.073051000
H        5.175834000      2.839444000      1.344095000
C        3.537955000      1.459456000      1.666907000
C        4.138483000      0.203235000     -1.074809000
C        5.325782000     -0.301608000     -0.515754000
H        5.566914000     -0.083616000      0.521830000
C        6.206786000     -1.084220000     -1.271261000
H        7.118502000     -1.465113000     -0.818387000
C        5.907639000     -1.385108000     -2.602502000
H        6.585247000     -1.999898000     -3.188826000
C        4.725946000     -0.900990000     -3.174888000
H        4.481757000     -1.140892000     -4.206342000
C        3.857728000     -0.111936000     -2.418261000
H        2.946184000      0.262623000     -2.878984000
C        2.863479000      2.967916000     -1.014598000
C        4.001681000      3.738509000     -1.314909000
H        4.989660000      3.383597000     -1.028511000
C        3.894346000      4.950696000     -2.002626000
H        4.786911000      5.530292000     -2.223891000
C        2.639862000      5.411058000     -2.418620000
H        2.555723000      6.349470000     -2.960305000
C        1.498241000      4.651587000     -2.145965000
H        0.521928000      4.992564000     -2.481297000
C        1.613971000      3.444780000     -1.449860000
H        0.729879000      2.847344000     -1.254942000
C       -0.239135000     -1.068603000      1.619351000
C        0.477720000     -2.137133000      1.113532000
C        1.002085000     -3.224310000      1.998423000
C        0.155585000     -4.231574000      2.479726000
C        2.353942000     -3.224540000      2.370769000
C        0.657583000     -5.237360000      3.310887000
H       -0.891932000     -4.228498000      2.190892000
C        2.852500000     -4.225574000      3.207983000
H        3.006528000     -2.439372000      2.001009000
C        2.007511000     -5.237246000      3.676887000
H       -0.004897000     -6.019484000      3.671919000
H        3.901389000     -4.215308000      3.491545000
H        2.397489000     -6.018121000      4.323622000
C       -0.799932000     -0.828107000      2.971680000
H       -1.898281000     -0.881695000      2.953737000
H       -0.445344000     -1.560173000      3.708861000
H       -0.543182000      0.177559000      3.328145000
127
V1-TSIIb-IIIb-isomer1,Gsolv=-4057.288365
V       -0.305488000     -0.546213000      0.375416000
Si      -2.458226000     -3.174572000      1.327758000
Si       0.432087000      1.698380000      3.073166000
Si      -2.993280000      1.145558000     -0.497691000
O       -1.408734000      0.736950000     -0.262443000
N        2.593687000     -0.841155000      1.151192000
N        1.577122000      1.294971000     -0.253294000
C        1.091090000      2.416383000     -0.798183000
H        0.012659000      2.450050000     -0.900476000
C        1.886332000      3.485021000     -1.200117000
H        1.404536000      4.362623000     -1.617877000
C        3.277843000      3.419075000     -1.031286000
C        3.778177000      2.230073000     -0.490217000
H        4.839121000      2.114035000     -0.314708000
C        2.910943000      1.185768000     -0.127878000
C        3.439188000     -0.102899000      0.412396000
C        4.734232000     -0.546226000      0.114238000
H        5.370391000      0.058160000     -0.521468000
C        5.197999000     -1.783210000      0.585934000
C        4.299944000     -2.528924000      1.360286000
H        4.563899000     -3.497168000      1.768030000
C        3.024042000     -2.015228000      1.608905000
H        2.307952000     -2.584735000      2.199615000
C        4.167459000      4.609114000     -1.414663000
C        3.749252000      5.838097000     -0.571190000
H        2.704460000      6.112202000     -0.744950000
H        4.371604000      6.702028000     -0.830657000
H        3.870651000      5.636552000      0.498478000
C        3.974786000      4.924318000     -2.917537000
H        4.258009000      4.065921000     -3.536365000
H        4.600886000      5.776168000     -3.206001000
H        2.936479000      5.179059000     -3.149732000
C        5.661533000      4.331236000     -1.163346000
H        5.865915000      4.131481000     -0.105875000
H        6.250960000      5.207180000     -1.453169000
H        6.021512000      3.481082000     -1.753548000
C        6.609855000     -2.265987000      0.224316000
C        7.648039000     -1.233642000      0.725896000
H        7.498852000     -0.250359000      0.269379000
H        8.661263000     -1.567152000      0.475239000
H        7.585861000     -1.113499000      1.812745000
C        6.716852000     -2.401610000     -1.314157000
H        5.986212000     -3.123661000     -1.694190000
H        7.718346000     -2.748458000     -1.592620000
H        6.540480000     -1.447402000     -1.820072000
C        6.937644000     -3.631356000      0.857381000
H        6.891362000     -3.593145000      1.951098000
H        7.953407000     -3.930319000      0.578962000
H        6.256299000     -4.415022000      0.509027000
C       -2.902502000     -2.341624000      2.959775000
H       -2.019342000     -2.240834000      3.600004000
H       -3.650884000     -2.934127000      3.499778000
H       -3.316406000     -1.343110000      2.799520000
C       -1.768806000     -4.902133000      1.700777000
H       -1.528428000     -5.452138000      0.785835000
H       -2.504138000     -5.485994000      2.268774000
H       -0.855667000     -4.835362000      2.303709000
C       -4.013440000     -3.343393000      0.254863000
H       -4.262526000     -2.393339000     -0.226925000
H       -4.869468000     -3.650387000      0.868185000
H       -3.874545000     -4.093280000     -0.530784000
C       -1.187195000     -2.113841000      0.476930000
C       -0.082779000      0.045365000      2.350553000
H       -1.122670000     -0.132012000      2.669378000
H        0.528345000     -0.739741000      2.817968000
C       -0.230062000      3.200916000      2.104472000
H        0.590564000      3.801270000      1.696617000
H       -0.829132000      3.854222000      2.749796000
H       -0.853819000      2.896288000      1.260532000
C       -0.311065000      1.804648000      4.824809000
H       -1.403820000      1.716602000      4.786837000
H       -0.065044000      2.758652000      5.308555000
H        0.061210000      0.994362000      5.463319000
C        2.311272000      1.866781000      3.270483000
H        2.745345000      0.956095000      3.698433000
H        2.543266000      2.702445000      3.942770000
H        2.808553000      2.057020000      2.316008000
C       -2.852988000     -0.826421000     -2.570765000
H       -1.838532000     -0.986352000     -2.220403000
C       -3.336092000     -1.582892000     -3.643078000
H       -2.693054000     -2.320619000     -4.116342000
C       -4.641184000     -1.390132000     -4.105007000
H       -5.020009000     -1.980272000     -4.935261000
C       -5.456307000     -0.428267000     -3.498301000
H       -6.469298000     -0.267136000     -3.857607000
C       -4.964693000      0.330030000     -2.432264000
H       -5.608245000      1.083479000     -1.982170000
C       -3.659180000      0.138752000     -1.941161000
C       -4.016868000      0.872180000      1.060596000
C       -5.200400000      0.112652000      1.070151000
H       -5.553467000     -0.350932000      0.153799000
C       -5.933239000     -0.075014000      2.246548000
H       -6.839781000     -0.674060000      2.228503000
C       -5.493696000      0.494892000      3.444122000
H       -6.057118000      0.343558000      4.360748000
C       -4.316797000      1.250616000      3.459479000
H       -3.959569000      1.687135000      4.388271000
C       -3.590882000      1.434585000      2.280840000
H       -2.676062000      2.016774000      2.316432000
C       -2.976670000      2.977574000     -0.948973000
C       -3.551111000      3.980753000     -0.150017000
H       -4.083853000      3.708246000      0.757065000
C       -3.443892000      5.332420000     -0.496363000
H       -3.893018000      6.091208000      0.139099000
C       -2.757843000      5.706168000     -1.654783000
H       -2.672862000      6.755567000     -1.924492000
C       -2.185771000      4.722350000     -2.470069000
H       -1.659508000      5.005011000     -3.378487000
C       -2.298838000      3.375475000     -2.118806000
H       -1.853475000      2.621162000     -2.764477000
C        0.677977000     -1.445656000     -0.982446000
C       -0.194025000     -2.443711000     -0.573874000
C       -0.139772000     -3.823606000     -1.141358000
C        0.991012000     -4.626173000     -0.937701000
C       -1.214027000     -4.325428000     -1.889385000
C        1.036337000     -5.923619000     -1.454264000
C       -1.161475000     -5.617452000     -2.417134000
C       -0.039734000     -6.423540000     -2.195036000
H        1.824072000     -4.231854000     -0.362479000
H       -2.086055000     -3.700098000     -2.049979000
H        1.910773000     -6.544270000     -1.278042000
H       -1.999379000     -5.996624000     -2.995811000
H       -0.004035000     -7.432165000     -2.596685000
C        1.769068000     -1.527660000     -1.990892000
H        2.704221000     -1.890972000     -1.544378000
H        1.512917000     -2.213122000     -2.809172000
H        1.977869000     -0.540049000     -2.413845000
83
V1-IIIb,Gsolv=-3247.484688
V        0.500611000      1.174259000     -0.004043000
Si       1.949747000     -1.086123000      2.300271000
Si       3.000115000      3.459988000      0.323941000
Si      -2.509982000      0.067434000     -0.061234000
O       -1.287173000      1.173027000      0.156760000
C        0.929261000     -2.676016000      2.401763000
H       -0.134790000     -2.472776000      2.247539000
H        1.040119000     -3.138302000      3.390217000
H        1.254496000     -3.408494000      1.655201000
C        1.510478000      0.041556000      3.749671000
H        2.073939000      0.979466000      3.696594000
H        1.732162000     -0.438678000      4.709887000
H        0.443317000      0.285680000      3.730353000
C        3.793608000     -1.504915000      2.329015000
H        4.073309000     -2.128487000      1.473760000
H        4.040157000     -2.054194000      3.246044000
H        4.406148000     -0.598063000      2.301460000
C        1.500475000     -0.135518000      0.762033000
C        1.190137000      3.002828000      0.568670000
H        0.564976000      3.717351000      0.007042000
H        0.918594000      3.093559000      1.633517000
C        4.146757000      2.205663000      1.157900000
H        3.879392000      2.070601000      2.212419000
H        5.190517000      2.539599000      1.116301000
H        4.080985000      1.226211000      0.675866000
C        3.413056000      3.546281000     -1.523165000
H        3.294086000      2.568265000     -2.000005000
H        4.445179000      3.882097000     -1.679968000
H        2.750330000      4.249414000     -2.041737000
C        3.335902000      5.164392000      1.089895000
H        2.701542000      5.933735000      0.633837000
H        4.382120000      5.463775000      0.950095000
H        3.129364000      5.158948000      2.166857000
C       -1.115294000     -1.976459000     -1.499407000
H       -0.629067000     -2.175684000     -0.547163000
C       -0.718271000     -2.689137000     -2.632421000
H        0.071689000     -3.431246000     -2.560186000
C       -1.330548000     -2.435996000     -3.864910000
H       -1.022469000     -2.987587000     -4.748989000
C       -2.337674000     -1.470699000     -3.955045000
H       -2.817231000     -1.271763000     -4.909758000
C       -2.725741000     -0.756209000     -2.816406000
H       -3.506048000     -0.003849000     -2.900973000
C       -2.120772000     -0.993038000     -1.569170000
C       -2.583752000     -1.018370000      1.471913000
C       -2.988384000     -2.364638000      1.429014000
H       -3.243108000     -2.821911000      0.475666000
C       -3.049167000     -3.138189000      2.592840000
H       -3.357115000     -4.178861000      2.537049000
C       -2.702200000     -2.575435000      3.824528000
H       -2.741226000     -3.176541000      4.728817000
C       -2.294542000     -1.238815000      3.887540000
H       -2.013307000     -0.799610000      4.840906000
C       -2.237928000     -0.471656000      2.721928000
H       -1.907895000      0.562844000      2.777942000
C       -4.093915000      1.034839000     -0.327891000
C       -5.345063000      0.392532000     -0.375741000
H       -5.408567000     -0.684463000     -0.232370000
C       -6.518754000      1.116475000     -0.599904000
H       -7.476030000      0.603044000     -0.632685000
C       -6.460037000      2.503282000     -0.777917000
H       -7.371829000      3.068757000     -0.950568000
C       -5.226405000      3.159231000     -0.729002000
H       -5.177267000      4.236687000     -0.862909000
C       -4.054363000      2.429120000     -0.506200000
H       -3.096939000      2.941924000     -0.465507000
C        1.866075000     -0.212995000     -0.629954000
C        1.254978000      0.686545000     -1.578890000
C        2.856746000     -1.225976000     -1.094922000
C        4.090279000     -0.804974000     -1.610691000
C        2.579132000     -2.595876000     -1.001779000
C        5.041415000     -1.746699000     -2.011059000
H        4.305635000      0.256876000     -1.680426000
C        3.525611000     -3.534612000     -1.416590000
H        1.625308000     -2.919505000     -0.601422000
C        4.761819000     -3.113459000     -1.917377000
H        6.000275000     -1.411001000     -2.395448000
H        3.299531000     -4.594553000     -1.341474000
H        5.501146000     -3.844506000     -2.231012000
C        1.328866000      0.618012000     -3.065026000
H        1.354883000      1.624901000     -3.493212000
H        2.204851000      0.064381000     -3.421676000
H        0.433116000      0.115160000     -3.452118000
57
V1-IVb,Gsolv=-2530.325181
V        1.934877000     -0.187378000     -0.445123000
Si       4.517040000     -0.912121000     -0.191704000
Si      -1.281034000     -0.199831000     -0.075218000
O        0.215070000     -0.769644000     -0.521838000
C        3.106099000     -0.989484000      1.032802000
H        3.307611000     -0.446596000      1.958461000
H        2.799612000     -2.023020000      1.251987000
C        3.661899000     -0.560872000     -1.948160000
H        3.344527000     -1.481720000     -2.451653000
H        4.489444000     -0.143937000     -2.533307000
H        2.918838000      0.267086000     -2.100202000
C        5.750459000      0.473422000      0.123165000
H        5.213616000      1.419120000      0.247930000
H        6.461989000      0.581725000     -0.703512000
H        6.322820000      0.281215000      1.037713000
C        5.368351000     -2.567982000     -0.512684000
H        5.947349000     -2.872366000      0.366220000
H        6.051356000     -2.514341000     -1.368449000
H        4.628891000     -3.351317000     -0.712965000
C       -1.128141000      2.024051000     -1.871002000
H       -0.781590000      1.290512000     -2.595639000
C       -1.221670000      3.363638000     -2.253586000
H       -0.953570000      3.660829000     -3.264116000
C       -1.659618000      4.323962000     -1.333391000
H       -1.732306000      5.367583000     -1.627555000
C       -2.001436000      3.934500000     -0.035739000
H       -2.339975000      4.675063000      0.684132000
C       -1.898345000      2.590472000      0.341390000
H       -2.150717000      2.304662000      1.359412000
C       -1.459814000      1.611101000     -0.566477000
C       -2.586121000     -1.230106000     -0.952337000
C       -3.841000000     -0.695054000     -1.296266000
H       -4.053616000      0.352624000     -1.094496000
C       -4.820764000     -1.484416000     -1.907153000
H       -5.783442000     -1.051189000     -2.165864000
C       -4.558119000     -2.828337000     -2.190102000
H       -5.316799000     -3.443456000     -2.666739000
C       -3.313566000     -3.377170000     -1.862352000
H       -3.103601000     -4.420216000     -2.084948000
C       -2.339831000     -2.583605000     -1.249491000
H       -1.373338000     -3.016330000     -1.002639000
C       -1.473470000     -0.347962000      1.791968000
C       -2.688272000     -0.744044000      2.379896000
H       -3.529596000     -1.016784000      1.746924000
C       -2.833802000     -0.802420000      3.770185000
H       -3.780667000     -1.113446000      4.203905000
C       -1.759758000     -0.466699000      4.599510000
H       -1.869173000     -0.513795000      5.679797000
C       -0.541469000     -0.074895000      4.033330000
H        0.298877000      0.181917000      4.673220000
C       -0.402687000     -0.016710000      2.644288000
H        0.552503000      0.282768000      2.217769000
C        2.016112000      1.436956000     -0.080223000
C        1.863379000      2.857298000      0.313010000
H        1.812970000      2.952990000      1.406875000
H        2.715525000      3.459695000     -0.032915000
H        0.945146000      3.291029000     -0.103413000
101
V1-VIb,Gsolv=-3340.206695
V        0.077889000     -0.840430000     -0.495786000
Si      -0.040505000     -2.544523000      2.265360000
Si      -3.033518000      0.128363000     -0.181439000
O       -1.447167000     -0.050665000      0.211948000
N        1.105847000      1.065219000     -0.254585000
N        2.226563000     -1.246945000     -0.501981000
C        2.748186000     -2.469189000     -0.728393000
H        2.027334000     -3.251928000     -0.920335000
C        4.108758000     -2.726561000     -0.724327000
H        4.441444000     -3.741572000     -0.910720000
C        5.030311000     -1.688443000     -0.486170000
C        4.482562000     -0.423430000     -0.276824000
H        5.125811000      0.428613000     -0.107254000
C        3.093440000     -0.229117000     -0.289207000
C        2.452143000      1.082863000     -0.099824000
C        3.138120000      2.257996000      0.213935000
H        4.212372000      2.224298000      0.345784000
C        2.455162000      3.471094000      0.371163000
C        1.063769000      3.424308000      0.202249000
H        0.445871000      4.307469000      0.301559000
C        0.436653000      2.218756000     -0.095400000
H       -0.636983000      2.154523000     -0.210052000
C        6.537256000     -1.969965000     -0.473059000
C        6.958668000     -2.541722000     -1.848562000
H        6.435793000     -3.474609000     -2.079578000
H        8.033992000     -2.751734000     -1.853387000
H        6.745258000     -1.827585000     -2.651090000
C        6.844905000     -3.007365000      0.634311000
H        6.550724000     -2.627936000      1.618651000
H        7.918707000     -3.223907000      0.656958000
H        6.317462000     -3.951044000      0.466133000
C        7.367079000     -0.701922000     -0.197297000
H        7.212435000      0.061350000     -0.967973000
H        8.432048000     -0.954971000     -0.194347000
H        7.129897000     -0.265136000      0.779099000
C        3.224553000      4.752570000      0.717692000
C        4.263552000      5.038222000     -0.393731000
H        4.988700000      4.224556000     -0.493918000
H        4.819438000      5.953158000     -0.160732000
H        3.772109000      5.173595000     -1.363038000
C        3.953616000      4.555486000      2.069146000
H        3.239292000      4.342098000      2.871253000
H        4.504634000      5.464860000      2.333536000
H        4.671639000      3.730396000      2.029398000
C        2.293118000      5.973339000      0.839313000
H        1.764196000      6.175913000     -0.098077000
H        2.884413000      6.861528000      1.084067000
H        1.551340000      5.841011000      1.634047000
C       -0.111224000     -1.146991000     -2.135337000
C       -0.246957000     -2.710267000      0.406673000
H       -1.304169000     -2.888374000      0.164390000
H        0.302317000     -3.576548000      0.020876000
C        1.110534000     -3.906142000      2.928236000
H        0.691897000     -4.902223000      2.740515000
H        1.280291000     -3.806701000      4.007624000
H        2.087462000     -3.857130000      2.429852000
C        0.761160000     -0.883726000      2.761254000
H        1.756967000     -0.766471000      2.316503000
H        0.874080000     -0.819353000      3.850574000
H        0.144917000     -0.038114000      2.435777000
C       -1.715169000     -2.628680000      3.150027000
H       -2.366929000     -1.818913000      2.803274000
H       -1.608552000     -2.527233000      4.237198000
H       -2.219942000     -3.580404000      2.945266000
C       -2.248446000      1.760121000     -2.405135000
H       -1.405867000      1.074640000     -2.472947000
C       -2.355547000      2.815443000     -3.315856000
H       -1.605225000      2.937261000     -4.093332000
C       -3.424725000      3.713325000     -3.225617000
H       -3.510479000      4.534428000     -3.932686000
C       -4.381267000      3.550980000     -2.218488000
H       -5.211117000      4.248639000     -2.138466000
C       -4.268492000      2.493311000     -1.309768000
H       -5.014704000      2.388858000     -0.525540000
C       -3.204646000      1.575834000     -1.386172000
C       -3.736837000     -1.433396000     -0.966235000
C       -3.877104000     -1.565666000     -2.358833000
H       -3.636349000     -0.725609000     -3.005271000
C       -4.316272000     -2.762813000     -2.932540000
H       -4.415963000     -2.842259000     -4.012186000
C       -4.625270000     -3.856193000     -2.117676000
H       -4.965192000     -4.788608000     -2.560892000
C       -4.498159000     -3.744079000     -0.728963000
H       -4.736683000     -4.590040000     -0.089491000
C       -4.061031000     -2.543737000     -0.163144000
H       -3.964579000     -2.473477000      0.917602000
C       -3.966584000      0.490444000      1.413735000
C       -5.362578000      0.352049000      1.520695000
H       -5.936078000     -0.004350000      0.667346000
C       -6.030233000      0.645800000      2.713646000
H       -7.109151000      0.528828000      2.775458000
C       -5.307218000      1.079911000      3.829805000
H       -5.822951000      1.303016000      4.760135000
C       -3.917737000      1.215563000      3.746789000
H       -3.349454000      1.539820000      4.614940000
C       -3.257968000      0.922920000      2.549549000
H       -2.175975000      1.010975000      2.494186000
C       -0.450211000     -1.550590000     -3.518478000
H        0.436100000     -1.926682000     -4.052485000
H       -1.199717000     -2.355041000     -3.509234000
H       -0.866770000     -0.720391000     -4.109518000
127
V1-IIa-isomer2,Gsolv=-4057.303304
V        0.104135000     -0.527422000      0.154695000
Si      -0.362362000      0.927572000     -3.190999000
Si       3.015106000      0.964316000      0.066129000
O        1.378577000      0.802704000      0.216837000
N       -1.892115000     -1.457990000     -0.249906000
N       -1.482217000      1.128857000      0.048510000
C       -1.188153000      2.425652000      0.202412000
H       -0.131128000      2.646721000      0.285527000
C       -2.158623000      3.416458000      0.243182000
H       -1.844714000      4.447782000      0.359609000
C       -3.517889000      3.072925000      0.143626000
C       -3.805755000      1.714703000     -0.012015000
H       -4.831111000      1.384770000     -0.096418000
C       -2.771904000      0.768680000     -0.070911000
C       -2.999385000     -0.678843000     -0.276952000
C       -4.268040000     -1.227150000     -0.484776000
H       -5.127572000     -0.569833000     -0.509480000
C       -4.447563000     -2.604536000     -0.658340000
C       -3.284242000     -3.384591000     -0.628052000
H       -3.312835000     -4.459153000     -0.757535000
C       -2.047434000     -2.776609000     -0.433027000
H       -1.133242000     -3.359287000     -0.415199000
C       -4.600002000      4.157786000      0.206880000
C       -4.377706000      5.157538000     -0.953813000
H       -3.398642000      5.641788000     -0.891905000
H       -5.141798000      5.942303000     -0.924142000
H       -4.442209000      4.651467000     -1.922925000
C       -4.489762000      4.899726000      1.560979000
H       -4.631675000      4.208149000      2.398299000
H       -5.256714000      5.679643000      1.624944000
H       -3.514135000      5.379284000      1.683590000
C       -6.021169000      3.576705000      0.084146000
H       -6.168630000      3.061430000     -0.871421000
H       -6.753835000      4.388334000      0.136605000
H       -6.246129000      2.877028000      0.896800000
C       -5.854200000     -3.181006000     -0.864529000
C       -6.481173000     -2.554196000     -2.133306000
H       -6.567178000     -1.466269000     -2.051884000
H       -7.487454000     -2.957341000     -2.292427000
H       -5.878050000     -2.778427000     -3.019455000
C       -6.724921000     -2.836671000      0.368468000
H       -6.293127000     -3.258161000      1.282333000
H       -7.732646000     -3.247930000      0.242810000
H       -6.821332000     -1.755729000      0.510188000
C       -5.834062000     -4.711573000     -1.035237000
H       -5.249291000     -5.015085000     -1.910241000
H       -6.855870000     -5.077502000     -1.177985000
H       -5.423840000     -5.213562000     -0.152363000
C        1.006752000     -2.068717000      0.408654000
C        0.030099000     -0.480079000     -2.024822000
H        1.099242000     -0.710275000     -2.147940000
H       -0.521089000     -1.361869000     -2.379222000
C        0.408891000      2.593609000     -2.678939000
H       -0.363218000      3.337160000     -2.450886000
H        1.034554000      2.997187000     -3.482678000
H        1.033812000      2.480517000     -1.790229000
C        0.309052000      0.490050000     -4.917086000
H        1.392024000      0.328115000     -4.874764000
H        0.111351000      1.293433000     -5.639011000
H       -0.152669000     -0.428994000     -5.298896000
C       -2.240186000      1.182479000     -3.395556000
H       -2.770824000      0.224080000     -3.454463000
H       -2.446521000      1.735648000     -4.320375000
H       -2.669888000      1.753725000     -2.567242000
C        3.123218000     -0.255767000      2.632081000
H        2.113820000      0.134325000      2.728332000
C        3.684121000     -0.976351000      3.689430000
H        3.119787000     -1.118687000      4.607949000
C        4.968625000     -1.517772000      3.563248000
H        5.405864000     -2.084086000      4.381385000
C        5.686536000     -1.325341000      2.378919000
H        6.683686000     -1.744614000      2.272443000
C        5.119695000     -0.598533000      1.326924000
H        5.688801000     -0.468561000      0.409735000
C        3.827479000     -0.055658000      1.429798000
C        3.649038000      0.432350000     -1.626745000
C        3.987859000     -0.909533000     -1.884717000
H        3.949374000     -1.642428000     -1.086226000
C        4.357892000     -1.331816000     -3.164369000
H        4.598406000     -2.377587000     -3.333449000
C        4.404115000     -0.414383000     -4.217782000
H        4.687271000     -0.740371000     -5.215194000
C        4.076559000      0.924972000     -3.983840000
H        4.102485000      1.643332000     -4.799049000
C        3.702329000      1.338973000     -2.703028000
H        3.437399000      2.380339000     -2.545495000
C        3.383977000      2.792630000      0.355734000
C        4.537565000      3.427839000     -0.138079000
H        5.241674000      2.868095000     -0.749359000
C        4.797886000      4.774601000      0.134067000
H        5.693688000      5.244684000     -0.263543000
C        3.905571000      5.516048000      0.914723000
H        4.104913000      6.563277000      1.126105000
C        2.757655000      4.901368000      1.425457000
H        2.064144000      5.469136000      2.040992000
C        2.504861000      3.555327000      1.147186000
H        1.615260000      3.083077000      1.555890000
C       -0.458020000     -0.838320000      1.992111000
C        0.376935000     -1.919978000      1.749648000
C        0.624559000     -3.026137000      2.769305000
H        0.844316000     -3.976610000      2.277339000
H        1.487156000     -2.765041000      3.391061000
H       -0.242443000     -3.152842000      3.419812000
C        1.938751000     -3.088886000     -0.025670000
C        1.794068000     -3.635497000     -1.320214000
C        3.059340000     -3.481190000      0.739929000
C        2.719900000     -4.549719000     -1.820813000
H        0.964249000     -3.302955000     -1.935789000
C        3.989274000     -4.386411000      0.228602000
H        3.227553000     -3.031578000      1.711812000
C        3.824226000     -4.931841000     -1.049864000
H        2.588909000     -4.952363000     -2.821841000
H        4.855267000     -4.654317000      0.828036000
H        4.552431000     -5.634821000     -1.444374000
Si      -1.518151000     -0.397447000      3.438008000
C       -3.122410000     -1.415358000      3.418062000
H       -2.907210000     -2.488689000      3.478064000
H       -3.776852000     -1.152807000      4.258558000
H       -3.675723000     -1.242853000      2.487998000
C       -1.966986000      1.439418000      3.395748000
H       -1.070826000      2.055782000      3.266331000
H       -2.656171000      1.678584000      2.581593000
H       -2.445443000      1.730536000      4.338835000
C       -0.599784000     -0.695790000      5.075013000
H       -0.420440000     -1.757299000      5.272315000
H        0.372474000     -0.188787000      5.066244000
H       -1.179882000     -0.291641000      5.913927000
127
V1-TSIIa-IIIa-isomer2,Gsolv=-4057.288883
V       -0.532046000     -0.777688000      0.240474000
Si       0.158148000      0.979320000      3.263379000
Si      -2.999257000      1.099468000     -0.548355000
O       -1.395646000      0.697116000     -0.349404000
N        2.692347000     -1.297493000      1.406792000
N        1.660123000      0.971805000      0.055928000
C        1.232200000      2.164238000     -0.380090000
H        0.169126000      2.225704000     -0.576079000
C        2.056851000      3.268948000     -0.564863000
H        1.613897000      4.194149000     -0.918104000
C        3.422718000      3.175698000     -0.262227000
C        3.866795000      1.925275000      0.177766000
H        4.902807000      1.775312000      0.450847000
C        2.976295000      0.845244000      0.303300000
C        3.499969000     -0.498718000      0.692263000
C        4.783396000     -0.901291000      0.298073000
H        5.377685000     -0.242382000     -0.324648000
C        5.287348000     -2.157574000      0.665720000
C        4.435432000     -2.965549000      1.427713000
H        4.729551000     -3.954816000      1.756724000
C        3.160130000     -2.494012000      1.756620000
H        2.479906000     -3.119974000      2.332929000
C        4.341886000      4.395408000     -0.403952000
C        3.835066000      5.516692000      0.535287000
H        2.812450000      5.818731000      0.290267000
H        4.477400000      6.400296000      0.447449000
H        3.847065000      5.185979000      1.579322000
C        4.302478000      4.891412000     -1.869461000
H        4.647979000      4.110548000     -2.555602000
H        4.953348000      5.765041000     -1.987888000
H        3.292698000      5.183528000     -2.172752000
C        5.803161000      4.074782000     -0.037462000
H        5.898845000      3.746004000      1.002986000
H        6.416842000      4.973563000     -0.157252000
H        6.223402000      3.298586000     -0.686703000
C        6.689495000     -2.588110000      0.212144000
C        7.731676000     -1.582571000      0.757904000
H        7.550572000     -0.568584000      0.388068000
H        8.739485000     -1.877297000      0.444287000
H        7.708679000     -1.551371000      1.852555000
C        6.741531000     -2.597837000     -1.335051000
H        6.009484000     -3.300192000     -1.745753000
H        7.738663000     -2.899868000     -1.674729000
H        6.529350000     -1.610157000     -1.755870000
C        7.057608000     -3.994940000      0.719507000
H        7.056834000     -4.045029000      1.813773000
H        8.063907000     -4.256935000      0.376667000
H        6.369329000     -4.756324000      0.337158000
C       -1.638920000     -2.189336000      0.227160000
C       -0.271562000     -0.573906000      2.280680000
H       -1.270424000     -0.867273000      2.638628000
H        0.433967000     -1.364311000      2.568514000
C       -0.311183000      2.625483000      2.430566000
H        0.577242000      3.176105000      2.105306000
H       -0.865958000      3.261956000      3.129529000
H       -0.937553000      2.458582000      1.551878000
C       -0.854111000      0.882577000      4.872279000
H       -1.926930000      0.883956000      4.643782000
H       -0.646288000      1.738663000      5.526981000
H       -0.630303000     -0.034396000      5.430860000
C        1.989750000      1.053472000      3.748039000
H        2.321121000      0.106865000      4.189175000
H        2.149214000      1.849691000      4.486444000
H        2.629250000      1.259124000      2.885777000
C       -2.843040000     -0.760300000     -2.702370000
H       -1.771759000     -0.602259000     -2.616203000
C       -3.325525000     -1.644752000     -3.670019000
H       -2.630161000     -2.148001000     -4.336896000
C       -4.700394000     -1.885156000     -3.772199000
H       -5.079982000     -2.577301000     -4.519093000
C       -5.583496000     -1.230682000     -2.907779000
H       -6.652213000     -1.414624000     -2.979589000
C       -5.092180000     -0.343269000     -1.944848000
H       -5.794096000      0.148674000     -1.275564000
C       -3.714314000     -0.095969000     -1.818606000
C       -3.928988000      1.025649000      1.084655000
C       -4.647551000     -0.119321000      1.475491000
H       -4.742403000     -0.960076000      0.797137000
C       -5.229591000     -0.211645000      2.743106000
H       -5.764779000     -1.115014000      3.020860000
C       -5.105476000      0.844698000      3.649204000
H       -5.550588000      0.772081000      4.638010000
C       -4.399097000      1.994532000      3.280673000
H       -4.292041000      2.817900000      3.981777000
C       -3.820762000      2.080913000      2.012524000
H       -3.268051000      2.978267000      1.749901000
C       -2.994472000      2.854318000     -1.235558000
C       -3.996369000      3.796293000     -0.942335000
H       -4.804719000      3.531499000     -0.265218000
C       -3.970674000      5.079072000     -1.499767000
H       -4.753532000      5.791980000     -1.254443000
C       -2.938000000      5.444275000     -2.368196000
H       -2.915183000      6.441001000     -2.800646000
C       -1.936417000      4.518876000     -2.681383000
H       -1.135156000      4.792696000     -3.363245000
C       -1.969076000      3.239764000     -2.120711000
H       -1.187867000      2.528504000     -2.376771000
C        0.443847000     -1.770775000     -1.039872000
C       -0.625369000     -2.629660000     -0.741287000
C       -0.822948000     -3.998374000     -1.372410000
H       -1.234955000     -4.703174000     -0.645576000
H       -1.543611000     -3.914665000     -2.192892000
H        0.113949000     -4.391683000     -1.768489000
Si       1.631390000     -1.889364000     -2.465366000
C        0.650836000     -2.297515000     -4.043262000
H        1.328477000     -2.357818000     -4.904037000
H        0.112803000     -3.247766000     -3.973350000
H       -0.083323000     -1.510698000     -4.252566000
C        2.923638000     -3.245694000     -2.175600000
H        3.461063000     -3.068157000     -1.240069000
H        2.465528000     -4.239160000     -2.114841000
H        3.655486000     -3.262088000     -2.992841000
C        2.523074000     -0.263178000     -2.825402000
H        3.338759000     -0.067153000     -2.126537000
H        2.948357000     -0.311521000     -3.835489000
H        1.835005000      0.586493000     -2.783858000
C       -2.816265000     -2.928600000      0.660433000
C       -3.827611000     -3.303704000     -0.247192000
C       -3.003090000     -3.208799000      2.028026000
C       -4.989403000     -3.931342000      0.203764000
C       -4.161544000     -3.846297000      2.473162000
C       -5.162799000     -4.207280000      1.564677000
H       -3.717279000     -3.063182000     -1.298630000
H       -2.237267000     -2.908459000      2.735723000
H       -5.764826000     -4.195121000     -0.510340000
H       -4.287579000     -4.051988000      3.532790000
H       -6.069422000     -4.693690000      1.913560000
127
V1-TSIIa-VIa-isomer2,Gsolv=-4057.277753
V       -0.071609000      0.564075000     -0.232922000
Si       0.593822000      2.003072000     -3.414462000
Si      -3.022415000     -1.004946000     -0.087428000
O       -1.404319000     -0.740180000     -0.138842000
N        1.984730000      1.248018000      0.190871000
N        1.396208000     -1.281283000     -0.284152000
C        1.005791000     -2.513763000     -0.625507000
H       -0.064351000     -2.679091000     -0.593247000
C        1.900057000     -3.508363000     -1.003218000
H        1.512106000     -4.488767000     -1.256479000
C        3.276035000     -3.229445000     -1.063874000
C        3.664018000     -1.929924000     -0.719728000
H        4.705108000     -1.642477000     -0.763343000
C        2.705297000     -0.988353000     -0.324404000
C        3.036934000      0.399210000      0.078548000
C        4.339532000      0.813905000      0.354174000
H        5.147548000      0.098298000      0.271281000
C        4.614347000      2.129179000      0.757254000
C        3.512226000      2.983435000      0.863770000
H        3.616054000      4.018977000      1.161135000
C        2.236709000      2.507712000      0.571394000
H        1.371646000      3.154471000      0.627605000
C        4.271717000     -4.317241000     -1.485959000
C        3.910574000     -4.812577000     -2.907223000
H        2.902466000     -5.235361000     -2.947684000
H        4.612807000     -5.592734000     -3.221090000
H        3.962042000     -3.993232000     -3.632093000
C        4.175605000     -5.494889000     -0.485393000
H        4.417680000     -5.165358000      0.530723000
H        4.880875000     -6.284410000     -0.767513000
H        3.173110000     -5.932606000     -0.467848000
C        5.725382000     -3.808136000     -1.501712000
H        5.860445000     -2.984076000     -2.210921000
H        6.393193000     -4.619132000     -1.808963000
H        6.049937000     -3.472898000     -0.510329000
C        6.055284000      2.560430000      1.054999000
C        6.914238000      2.361402000     -0.217649000
H        6.934808000      1.314878000     -0.537126000
H        7.946911000      2.670806000     -0.023004000
H        6.527539000      2.960615000     -1.048581000
C        6.617615000      1.687009000      2.202918000
H        6.020102000      1.804614000      3.113123000
H        7.647365000      1.985076000      2.428333000
H        6.628104000      0.624409000      1.941375000
C        6.142294000      4.039037000      1.477060000
H        5.778671000      4.708123000      0.689952000
H        7.185974000      4.301219000      1.677281000
H        5.571515000      4.235102000      2.391061000
C       -0.855120000      2.059508000     -0.096283000
C        0.233904000      0.529304000     -2.329645000
H        0.968820000     -0.264889000     -2.535875000
H       -0.735364000      0.124248000     -2.659959000
C        1.135814000      1.417321000     -5.146292000
H        2.056927000      0.823015000     -5.090550000
H        1.323784000      2.263534000     -5.819680000
H        0.363652000      0.787574000     -5.605017000
C       -0.954754000      3.070282000     -3.637668000
H       -1.708560000      2.515793000     -4.210731000
H       -0.733282000      3.993712000     -4.186731000
H       -1.398873000      3.341621000     -2.676969000
C        2.034053000      3.066588000     -2.770434000
H        1.767158000      3.611334000     -1.861110000
H        2.342974000      3.800336000     -3.524987000
H        2.904111000      2.440608000     -2.534997000
C       -3.185720000     -0.577764000      2.701879000
H       -2.724154000      0.372793000      2.448487000
C       -3.422248000     -0.882289000      4.043796000
H       -3.159397000     -0.165183000      4.817437000
C       -3.988560000     -2.114409000      4.390297000
H       -4.172853000     -2.357014000      5.433588000
C       -4.310643000     -3.033364000      3.387303000
H       -4.744627000     -3.994932000      3.649448000
C       -4.062503000     -2.722137000      2.045315000
H       -4.292259000     -3.462082000      1.283687000
C       -3.498126000     -1.490186000      1.675400000
C       -4.044031000      0.498043000     -0.584422000
C       -5.231039000      0.845404000      0.085181000
H       -5.556555000      0.261933000      0.943410000
C       -5.996966000      1.944609000     -0.320076000
H       -6.907983000      2.198325000      0.216350000
C       -5.583150000      2.720404000     -1.406123000
H       -6.166373000      3.584274000     -1.713875000
C       -4.406151000      2.390279000     -2.086191000
H       -4.063501000      3.001853000     -2.916136000
C       -3.651214000      1.289496000     -1.680233000
H       -2.723520000      1.068860000     -2.197624000
C       -3.388603000     -2.387507000     -1.321837000
C       -4.640084000     -3.026805000     -1.401699000
H       -5.438109000     -2.743076000     -0.718665000
C       -4.891706000     -4.016113000     -2.356657000
H       -5.865441000     -4.497790000     -2.395498000
C       -3.893851000     -4.379242000     -3.267770000
H       -4.088510000     -5.145324000     -4.013727000
C       -2.651258000     -3.740181000     -3.222349000
H       -1.877816000     -4.000703000     -3.940863000
C       -2.405780000     -2.756386000     -2.258896000
H       -1.445637000     -2.248499000     -2.244572000
C        0.361166000     -0.109579000      2.677783000
C        0.041088000      1.066497000      2.794480000
Si       0.720418000     -1.843721000      3.207975000
C        0.521195000     -1.830152000      5.089235000
H       -0.495163000     -1.521720000      5.357028000
H        0.692962000     -2.832086000      5.501889000
H        1.226477000     -1.138346000      5.563194000
C       -0.502087000     -3.058063000      2.457074000
H       -0.071425000     -4.065127000      2.405882000
H       -1.412842000     -3.101381000      3.061216000
H       -0.797034000     -2.744981000      1.454911000
C        2.506790000     -2.321380000      2.800689000
H        2.829672000     -3.115891000      3.484638000
H        2.611602000     -2.698096000      1.780768000
H        3.187887000     -1.472379000      2.925207000
C       -0.350960000      2.434154000      3.113020000
H       -1.406603000      2.604566000      2.885276000
H       -0.185097000      2.624284000      4.180095000
H        0.216113000      3.170411000      2.537569000
C       -1.471888000      3.344806000      0.110496000
C       -0.845614000      4.546432000     -0.304880000
C       -2.724015000      3.457546000      0.764342000
C       -1.431393000      5.789888000     -0.064642000
C       -3.305126000      4.700162000      1.002777000
C       -2.662333000      5.876683000      0.595706000
H        0.094156000      4.490137000     -0.844637000
H       -3.241675000      2.550754000      1.056658000
H       -0.929746000      6.693776000     -0.401701000
H       -4.272580000      4.750552000      1.495649000
H       -3.120022000      6.844783000      0.778852000
127
V1-TSV1-IIa-isomer3,Gsolv=-4057.251750
V       -0.214850000     -1.344341000      0.965465000
Si      -0.725829000     -4.228794000     -0.968499000
Si      -2.125636000     -0.831885000      4.010419000
Si       1.724957000     -0.159613000     -1.410596000
O        1.012408000     -0.232925000      0.063435000
N       -2.092342000     -0.518875000      0.292351000
N       -0.533839000      1.364746000      1.628662000
C        0.387922000      2.219618000      2.071454000
H        1.019589000      1.867671000      2.880505000
C        0.581958000      3.497913000      1.540105000
H        1.358407000      4.121425000      1.965639000
C       -0.197004000      3.927160000      0.460858000
C       -1.150168000      3.013797000     -0.010377000
H       -1.760914000      3.263696000     -0.869881000
C       -1.298350000      1.765807000      0.598337000
C       -2.333526000      0.806572000      0.138948000
C       -3.540201000      1.266568000     -0.392937000
H       -3.690788000      2.335705000     -0.472955000
C       -4.559108000      0.386095000     -0.772103000
C       -4.305948000     -0.972239000     -0.549951000
H       -5.032964000     -1.738451000     -0.785793000
C       -3.083286000     -1.370269000     -0.025860000
H       -2.865269000     -2.414114000      0.145186000
C       -0.061142000      5.301712000     -0.204984000
C        1.106897000      6.115710000      0.381500000
H        0.968521000      6.314490000      1.449940000
H        1.171370000      7.082716000     -0.127968000
H        2.061139000      5.600274000      0.240702000
C       -1.373436000      6.092485000      0.017837000
H       -2.235354000      5.573470000     -0.414224000
H       -1.302914000      7.077785000     -0.456775000
H       -1.567964000      6.239199000      1.085933000
C        0.179413000      5.114860000     -1.722257000
H        1.068862000      4.509019000     -1.907999000
H        0.320426000      6.091406000     -2.199035000
H       -0.669049000      4.628675000     -2.213601000
C       -5.863322000      0.921600000     -1.372356000
C       -5.532578000      1.698412000     -2.670194000
H       -4.867426000      2.546301000     -2.479443000
H       -6.452855000      2.089130000     -3.117981000
H       -5.046255000      1.045213000     -3.402712000
C       -6.539109000      1.872114000     -0.354530000
H       -6.766554000      1.347228000      0.579076000
H       -7.476792000      2.257268000     -0.770000000
H       -5.904497000      2.729676000     -0.111582000
C       -6.849509000     -0.209805000     -1.717431000
H       -6.428615000     -0.905457000     -2.451329000
H       -7.759634000      0.217396000     -2.150309000
H       -7.142397000     -0.778131000     -0.828178000
C       -2.026793000     -3.766413000     -2.273411000
H       -3.034544000     -3.717680000     -1.846176000
H       -2.042103000     -4.519807000     -3.070673000
H       -1.801107000     -2.797865000     -2.727827000
C       -1.435593000     -5.628668000      0.104367000
H       -0.688871000     -6.014532000      0.807223000
H       -1.773508000     -6.465975000     -0.519332000
H       -2.290981000     -5.276454000      0.692822000
C        0.796432000     -4.906771000     -1.873339000
H        1.236905000     -4.150670000     -2.529126000
H        0.505535000     -5.768578000     -2.487326000
H        1.577966000     -5.238576000     -1.181599000
C       -0.353867000     -2.748331000      0.085918000
C       -1.192163000     -1.920284000      2.805264000
H       -1.893603000     -2.721960000      2.524964000
H       -0.426969000     -2.422731000      3.417990000
C       -3.457991000      0.281484000      3.233851000
H       -4.047014000     -0.251373000      2.478276000
H       -3.017654000      1.162953000      2.760913000
H       -4.150172000      0.628234000      4.011189000
C       -3.054739000     -1.948135000      5.247669000
H       -3.794433000     -2.573733000      4.732052000
H       -3.585464000     -1.357685000      6.005942000
H       -2.361712000     -2.620794000      5.768053000
C       -0.981859000      0.268881000      5.052540000
H       -0.318375000     -0.342643000      5.676395000
H       -1.567293000      0.908881000      5.724395000
H       -0.363084000      0.914173000      4.424431000
C        3.154258000     -2.583204000     -0.891999000
H        2.236773000     -2.878721000     -0.396378000
C        4.245424000     -3.454330000     -0.914779000
H        4.169803000     -4.430092000     -0.441240000
C        5.434212000     -3.070724000     -1.543447000
H        6.286490000     -3.744983000     -1.560059000
C        5.521730000     -1.812454000     -2.147783000
H        6.443741000     -1.505331000     -2.634867000
C        4.425001000     -0.944545000     -2.119472000
H        4.515868000      0.034944000     -2.582264000
C        3.219381000     -1.313167000     -1.492681000
C        0.516607000     -0.562565000     -2.806939000
C        0.795333000     -1.513674000     -3.802704000
H        1.730458000     -2.067171000     -3.767049000
C       -0.108040000     -1.764243000     -4.842185000
H        0.128327000     -2.509081000     -5.597561000
C       -1.317307000     -1.066739000     -4.901909000
H       -2.024447000     -1.266590000     -5.702465000
C       -1.615350000     -0.114083000     -3.920454000
H       -2.554858000      0.432076000     -3.955983000
C       -0.703074000      0.135598000     -2.893713000
H       -0.942790000      0.887784000     -2.148014000
C        2.390416000      1.581752000     -1.737791000
C        2.539932000      2.076067000     -3.047105000
H        2.129433000      1.514342000     -3.883322000
C        3.216611000      3.274807000     -3.299825000
H        3.321558000      3.634193000     -4.320286000
C        3.762500000      4.006284000     -2.240149000
H        4.296625000      4.932908000     -2.433107000
C        3.603987000      3.543680000     -0.929591000
H        4.017032000      4.109769000     -0.098019000
C        2.918856000      2.350528000     -0.686121000
H        2.797007000      2.005375000      0.333572000
C        2.254654000     -1.752246000      2.497417000
C        1.844627000     -2.879171000      2.287810000
C        1.491751000     -4.291298000      2.180897000
H        2.078372000     -4.880303000      2.895998000
H        0.427558000     -4.433880000      2.386009000
H        1.690051000     -4.666546000      1.172736000
C        2.862197000     -0.503376000      2.840031000
C        3.789320000      0.104758000      1.973572000
C        2.576091000      0.101432000      4.079414000
C        4.414202000      1.295087000      2.345387000
C        3.201468000      1.295026000      4.440669000
C        4.121904000      1.896520000      3.574638000
H        4.005345000     -0.358890000      1.017413000
H        1.858680000     -0.366676000      4.743349000
H        5.125528000      1.756794000      1.666738000
H        2.968895000      1.754102000      5.397363000
H        4.611888000      2.823858000      3.858179000
127
V1-IIa-isomer3,Gsolv=-4057.304226
V       -0.934895000      0.827485000     -1.056283000
Si      -3.875159000     -0.930631000     -2.122855000
Si       1.101720000      2.593097000     -3.542612000
Si      -1.007779000     -1.308593000      1.678941000
O       -0.726428000     -0.157723000      0.580302000
N        0.676312000     -0.639686000     -1.602530000
N        1.249648000      1.524147000     -0.217148000
C        1.513707000      2.676218000      0.405248000
H        0.745402000      3.436056000      0.346895000
C        2.699010000      2.919199000      1.093301000
H        2.843797000      3.891857000      1.549514000
C        3.675769000      1.916061000      1.177980000
C        3.377478000      0.709398000      0.538356000
H        4.081325000     -0.109075000      0.574680000
C        2.172638000      0.548840000     -0.155643000
C        1.852933000     -0.667779000     -0.939372000
C        2.715968000     -1.758124000     -1.053742000
H        3.638323000     -1.763242000     -0.487968000
C        2.406948000     -2.845724000     -1.883840000
C        1.212465000     -2.754796000     -2.605274000
H        0.885892000     -3.536644000     -3.278384000
C        0.385030000     -1.648025000     -2.426361000
H       -0.558838000     -1.568516000     -2.948833000
C        5.015065000      2.174402000      1.881383000
C        4.786013000      2.840070000      3.258408000
H        4.290519000      3.811041000      3.171258000
H        5.748557000      3.007145000      3.753651000
H        4.174874000      2.207917000      3.909688000
C        5.842745000      3.131280000      0.987510000
H        6.024818000      2.687132000      0.003134000
H        6.811349000      3.341665000      1.455321000
H        5.322891000      4.082877000      0.836680000
C        5.816687000      0.875660000      2.097969000
H        5.244792000      0.141255000      2.675017000
H        6.735314000      1.099702000      2.649677000
H        6.113567000      0.415775000      1.149350000
C        3.343561000     -4.058910000     -1.941183000
C        3.416483000     -4.691897000     -0.529169000
H        3.800807000     -3.987277000      0.214560000
H        4.081172000     -5.562807000     -0.543597000
H        2.427767000     -5.021555000     -0.194040000
C        4.755745000     -3.603255000     -2.379591000
H        4.726779000     -3.138182000     -3.370733000
H        5.429664000     -4.465819000     -2.425064000
H        5.188577000     -2.881086000     -1.680701000
C        2.846699000     -5.127790000     -2.932371000
H        1.861858000     -5.516060000     -2.651925000
H        3.543405000     -5.972053000     -2.940420000
H        2.786044000     -4.737284000     -3.953966000
C       -3.017473000     -2.550634000     -2.578747000
H       -2.476479000     -2.462252000     -3.528243000
H       -3.766476000     -3.341522000     -2.702264000
H       -2.319185000     -2.875515000     -1.803019000
C       -4.812990000     -0.326306000     -3.658463000
H       -5.428899000      0.554950000     -3.448505000
H       -5.478336000     -1.114336000     -4.033194000
H       -4.114140000     -0.063831000     -4.460915000
C       -5.114790000     -1.258339000     -0.723965000
H       -4.607420000     -1.327741000      0.242986000
H       -5.645935000     -2.202056000     -0.897573000
H       -5.863795000     -0.462109000     -0.653902000
C       -2.612840000      0.323807000     -1.585185000
C       -0.345593000      1.515312000     -3.054140000
H       -0.325240000      0.625149000     -3.699540000
H       -1.236642000      2.079175000     -3.369491000
C        2.827096000      1.907880000     -3.117002000
H        2.868077000      0.818896000     -3.237283000
H        3.130725000      2.143279000     -2.093182000
H        3.571839000      2.345030000     -3.793473000
C        1.095220000      2.787802000     -5.439768000
H        1.250574000      1.819754000     -5.932713000
H        1.889220000      3.466656000     -5.777258000
H        0.136667000      3.187292000     -5.792843000
C        0.943405000      4.342914000     -2.823694000
H        0.054043000      4.840370000     -3.229371000
H        1.814304000      4.956661000     -3.085225000
H        0.845058000      4.338527000     -1.735087000
C       -3.210321000      0.354779000      2.391319000
H       -2.941854000      0.885381000      1.484571000
C       -4.296093000      0.788925000      3.158059000
H       -4.868597000      1.658315000      2.843950000
C       -4.640566000      0.106075000      4.328392000
H       -5.484241000      0.438698000      4.927383000
C       -3.890853000     -1.006351000      4.728537000
H       -4.151508000     -1.537969000      5.640238000
C       -2.804601000     -1.431015000      3.957723000
H       -2.227887000     -2.293208000      4.287620000
C       -2.445780000     -0.761906000      2.773517000
C       -1.441458000     -2.994282000      0.929806000
C       -2.726573000     -3.558166000      1.017752000
H       -3.506654000     -3.032343000      1.561283000
C       -3.025628000     -4.786779000      0.419020000
H       -4.028748000     -5.197782000      0.497587000
C       -2.037751000     -5.481712000     -0.283928000
H       -2.268146000     -6.433780000     -0.754513000
C       -0.750105000     -4.942941000     -0.379158000
H        0.024351000     -5.477227000     -0.923946000
C       -0.460844000     -3.717851000      0.225266000
H        0.545573000     -3.316397000      0.149865000
C        0.551872000     -1.551273000      2.724478000
C        0.968975000     -2.803402000      3.212036000
H        0.390018000     -3.692555000      2.974355000
C        2.125557000     -2.935444000      3.988580000
H        2.428238000     -3.915185000      4.349766000
C        2.889146000     -1.806536000      4.300639000
H        3.785701000     -1.902669000      4.907838000
C        2.490086000     -0.552009000      3.827864000
H        3.077672000      0.329452000      4.065931000
C        1.339062000     -0.429781000      3.046153000
H        1.052830000      0.548352000      2.667070000
C       -1.712222000      2.392374000     -0.535009000
C       -2.822042000      1.638281000     -1.035768000
C       -4.223773000      2.209165000     -0.903404000
H       -4.209617000      3.246660000     -0.565011000
H       -4.746336000      2.150818000     -1.861611000
H       -4.784580000      1.610210000     -0.178838000
C       -1.750485000      3.669779000      0.161669000
C       -1.614998000      3.706368000      1.565120000
C       -1.879769000      4.886801000     -0.534151000
C       -1.615859000      4.923588000      2.247527000
C       -1.877098000      6.103194000      0.152234000
C       -1.745603000      6.127511000      1.544799000
H       -1.504748000      2.771186000      2.105486000
H       -1.963934000      4.867870000     -1.616227000
H       -1.515125000      4.931811000      3.329587000
H       -1.972666000      7.032894000     -0.402157000
H       -1.742536000      7.074542000      2.076980000
127
V1-IIa-isomer4,Gsolv=-4057.304709
V        0.565816000     -1.541692000     -0.643437000
Si      -1.880572000     -3.250623000     -2.722597000
Si       1.591890000     -3.449673000      2.105212000
Si       1.146600000      1.043463000      1.595845000
O        1.025496000     -0.342133000      0.725884000
N       -1.616378000     -1.118151000      0.241442000
N       -0.355713000      0.399362000     -1.597207000
C        0.319511000      1.159250000     -2.469544000
H        1.218127000      0.717506000     -2.882731000
C       -0.056282000      2.451526000     -2.807406000
H        0.575841000      3.015923000     -3.483340000
C       -1.191462000      3.024214000     -2.213834000
C       -1.926929000      2.196564000     -1.362853000
H       -2.806052000      2.574211000     -0.862031000
C       -1.496937000      0.892474000     -1.080090000
C       -2.262111000     -0.013149000     -0.185968000
C       -3.598315000      0.225212000      0.146373000
H       -4.096401000      1.097911000     -0.255282000
C       -4.315049000     -0.673457000      0.946815000
C       -3.602877000     -1.779563000      1.423472000
H       -4.059910000     -2.522376000      2.065087000
C       -2.271849000     -1.955530000      1.046233000
H       -1.707828000     -2.813350000      1.393883000
C       -1.537484000      4.497594000     -2.456665000
C       -1.687383000      4.755867000     -3.974127000
H       -0.767114000      4.529130000     -4.520515000
H       -1.927762000      5.809848000     -4.152343000
H       -2.491884000      4.144909000     -4.397920000
C       -0.381630000      5.361387000     -1.892602000
H       -0.250928000      5.190119000     -0.819386000
H       -0.596569000      6.424518000     -2.049638000
H        0.572280000      5.131160000     -2.375559000
C       -2.845989000      4.913230000     -1.758426000
H       -3.702149000      4.333858000     -2.122151000
H       -3.049858000      5.969458000     -1.961457000
H       -2.782571000      4.792260000     -0.672001000
C       -5.810822000     -0.451775000      1.211272000
C       -6.557007000     -0.503465000     -0.145119000
H       -6.215118000      0.282054000     -0.826043000
H       -7.632724000     -0.367377000      0.013130000
H       -6.401062000     -1.467230000     -0.641041000
C       -6.035080000      0.928178000      1.870653000
H       -5.541850000      0.978644000      2.845378000
H       -7.107081000      1.100451000      2.017156000
H       -5.643212000      1.745801000      1.258923000
C       -6.402668000     -1.532315000      2.135606000
H       -6.323104000     -2.532396000      1.696440000
H       -7.465457000     -1.329438000      2.302367000
H       -5.909819000     -1.543074000      3.113908000
C       -2.303572000     -4.677860000     -1.550767000
H       -1.475949000     -5.392502000     -1.483318000
H       -3.194944000     -5.215940000     -1.896319000
H       -2.502424000     -4.305994000     -0.540480000
C       -1.758509000     -3.943580000     -4.488698000
H       -1.431367000     -3.176873000     -5.200434000
H       -2.745008000     -4.299636000     -4.811355000
H       -1.062871000     -4.786306000     -4.559439000
C       -3.324433000     -2.021826000     -2.714164000
H       -3.671454000     -1.818728000     -1.697887000
H       -4.168345000     -2.432872000     -3.281598000
H       -3.042245000     -1.066244000     -3.170008000
C       -0.337578000     -2.415371000     -2.145012000
C        0.814127000     -3.372363000      0.403961000
H       -0.187975000     -3.825261000      0.451201000
H        1.397560000     -4.030430000     -0.254557000
C        0.488836000     -2.587184000      3.383642000
H        0.244245000     -1.583884000      3.031695000
H        0.988881000     -2.489874000      4.353547000
H       -0.446564000     -3.139977000      3.537700000
C        1.772465000     -5.262643000      2.661065000
H        0.799139000     -5.768406000      2.685044000
H        2.210790000     -5.329806000      3.665252000
H        2.420030000     -5.821838000      1.974609000
C        3.313396000     -2.674802000      2.096123000
H        3.983492000     -3.238243000      1.435169000
H        3.760535000     -2.649779000      3.096239000
H        3.248038000     -1.647236000      1.733417000
C        2.703091000      1.962087000     -0.609789000
H        2.637066000      0.930855000     -0.929206000
C        3.448923000      2.869797000     -1.368205000
H        3.955071000      2.527534000     -2.267191000
C        3.545941000      4.201846000     -0.958285000
H        4.120912000      4.915391000     -1.543039000
C        2.914310000      4.609795000      0.223244000
H        3.000087000      5.640476000      0.558116000
C        2.184792000      3.689644000      0.980896000
H        1.729789000      4.021382000      1.911633000
C        2.046574000      2.349936000      0.568070000
C       -0.556465000      1.692974000      2.133810000
C       -1.034755000      2.955021000      1.736487000
H       -0.438192000      3.571478000      1.072081000
C       -2.277800000      3.436911000      2.158945000
H       -2.614871000      4.419695000      1.837987000
C       -3.082636000      2.659456000      2.994493000
H       -4.047020000      3.032166000      3.328027000
C       -2.639585000      1.393621000      3.388976000
H       -3.263023000      0.768981000      4.023274000
C       -1.398340000      0.920997000      2.959931000
H       -1.094412000     -0.075930000      3.263617000
C        2.225876000      0.780973000      3.127930000
C        1.728297000      0.622875000      4.433203000
H        0.660102000      0.675365000      4.618403000
C        2.584210000      0.402430000      5.517019000
H        2.171760000      0.279852000      6.515285000
C        3.966102000      0.341759000      5.317458000
H        4.633031000      0.169035000      6.158020000
C        4.485634000      0.512851000      4.030331000
H        5.559153000      0.473002000      3.865170000
C        3.623434000      0.733745000      2.954729000
H        4.046468000      0.870664000      1.962123000
C        1.959732000     -1.624947000     -1.780903000
C        0.963538000     -2.370708000     -2.598804000
C        3.270488000     -1.179631000     -2.212391000
C        3.519891000     -0.694534000     -3.517010000
C        4.327209000     -1.128175000     -1.276600000
C        4.768526000     -0.176265000     -3.864888000
C        5.574898000     -0.618655000     -1.629728000
C        5.803503000     -0.136405000     -2.924382000
H        2.722491000     -0.713824000     -4.254459000
H        4.141137000     -1.484001000     -0.270259000
H        4.933536000      0.197561000     -4.872179000
H        6.370153000     -0.588521000     -0.889852000
H        6.774758000      0.267076000     -3.195974000
C        1.473230000     -3.176854000     -3.792510000
H        1.151544000     -2.711710000     -4.730615000
H        2.562550000     -3.247865000     -3.797950000
H        1.054673000     -4.185150000     -3.764243000
127
V1-TSIIa-VIa-isomer4,Gsolv=-4057.271085
V        1.021477000      1.072844000     -0.037880000
Si      -1.460197000      4.504062000      0.123240000
Si       2.669104000      1.866879000     -2.862648000
Si       0.972087000     -2.175836000     -0.852386000
O        1.206840000     -0.563159000     -0.920933000
N       -1.213014000      0.975867000     -0.909387000
N       -0.347738000      0.205149000      1.478002000
C        0.154280000     -0.303219000      2.616761000
H        1.231566000     -0.257449000      2.702562000
C       -0.632833000     -0.874780000      3.606147000
H       -0.144695000     -1.287676000      4.481578000
C       -2.027407000     -0.916078000      3.452573000
C       -2.533959000     -0.393120000      2.260946000
H       -3.595077000     -0.426896000      2.065125000
C       -1.681113000      0.122336000      1.277876000
C       -2.162971000      0.513121000     -0.070834000
C       -3.490765000      0.365196000     -0.477778000
H       -4.228756000     -0.000750000      0.223101000
C       -3.883791000      0.693028000     -1.783372000
C       -2.866255000      1.110132000     -2.648019000
H       -3.061001000      1.354850000     -3.684545000
C       -1.560202000      1.231259000     -2.170510000
H       -0.758025000      1.554850000     -2.823771000
C       -2.911537000     -1.557974000      4.527895000
C       -2.697696000     -0.820837000      5.871385000
H       -1.656001000     -0.870843000      6.202044000
H       -3.317812000     -1.276194000      6.651309000
H       -2.975255000      0.235343000      5.786519000
C       -2.502584000     -3.044125000      4.679639000
H       -2.632136000     -3.584444000      3.735945000
H       -3.125823000     -3.527932000      5.439706000
H       -1.457525000     -3.150470000      4.984666000
C       -4.408163000     -1.497918000      4.168640000
H       -4.758699000     -0.465948000      4.056747000
H       -4.994886000     -1.961209000      4.968094000
H       -4.626201000     -2.041860000      3.243024000
C       -5.365561000      0.642535000     -2.183536000
C       -6.121939000      1.711769000     -1.355900000
H       -6.042505000      1.520323000     -0.281081000
H       -7.184688000      1.709476000     -1.622730000
H       -5.721675000      2.712641000     -1.547094000
C       -5.962028000     -0.751292000     -1.883742000
H       -5.462484000     -1.524831000     -2.472546000
H       -7.027864000     -0.759079000     -2.136609000
H       -5.867263000     -1.024195000     -0.828918000
C       -5.571325000      0.944653000     -3.679765000
H       -5.231912000      1.951872000     -3.943399000
H       -6.637039000      0.883753000     -3.922497000
H       -5.043716000      0.223907000     -4.313869000
C       -1.150109000      4.850869000     -1.701775000
H       -0.113013000      5.146404000     -1.885693000
H       -1.803404000      5.674604000     -2.016196000
H       -1.372607000      3.986087000     -2.332149000
C       -1.283754000      6.126726000      1.080652000
H       -1.493450000      5.978041000      2.145828000
H       -1.980777000      6.881829000      0.697003000
H       -0.266801000      6.523886000      0.990033000
C       -3.217871000      3.851223000      0.348035000
H       -3.435102000      3.032906000     -0.340936000
H       -3.936645000      4.656339000      0.152091000
H       -3.383357000      3.489627000      1.368770000
C       -0.240599000      3.356846000      0.910987000
C        1.551235000      2.500443000     -1.493842000
H        0.638363000      2.874072000     -1.977379000
H        2.028712000      3.371515000     -1.027308000
C        1.659143000      0.766900000     -4.036005000
H        1.136547000     -0.012856000     -3.474867000
H        2.291857000      0.275156000     -4.783846000
H        0.918048000      1.369059000     -4.578595000
C        3.333372000      3.321440000     -3.899768000
H        2.512073000      3.904307000     -4.334949000
H        3.969623000      2.970015000     -4.722464000
H        3.932279000      4.001395000     -3.281127000
C        4.173208000      0.929715000     -2.193970000
H        4.860077000      1.613615000     -1.683366000
H        4.733205000      0.435495000     -2.997618000
H        3.860134000      0.181272000     -1.460490000
C        2.866864000     -2.181121000      1.278745000
H        3.120688000     -1.196795000      0.895950000
C        3.567742000     -2.705285000      2.369691000
H        4.382242000     -2.136568000      2.810322000
C        3.227526000     -3.960479000      2.884360000
H        3.771112000     -4.369712000      3.732139000
C        2.192201000     -4.693110000      2.293718000
H        1.927772000     -5.673584000      2.682111000
C        1.503653000     -4.167369000      1.196135000
H        0.709755000     -4.757502000      0.743606000
C        1.818971000     -2.899163000      0.673684000
C       -0.872462000     -2.629189000     -0.793347000
C       -1.540349000     -2.973996000      0.394171000
H       -0.994965000     -2.983098000      1.333991000
C       -2.900783000     -3.299542000      0.399572000
H       -3.390761000     -3.563883000      1.333679000
C       -3.627650000     -3.287754000     -0.792938000
H       -4.683101000     -3.546253000     -0.793919000
C       -2.986518000     -2.939961000     -1.986956000
H       -3.541569000     -2.927224000     -2.921322000
C       -1.629422000     -2.614396000     -1.981730000
H       -1.145314000     -2.356099000     -2.920555000
C        1.684073000     -3.001661000     -2.392111000
C        1.217943000     -4.252108000     -2.840298000
H        0.388122000     -4.735198000     -2.329075000
C        1.793944000     -4.889390000     -3.943197000
H        1.414681000     -5.853699000     -4.272048000
C        2.855365000     -4.283941000     -4.623979000
H        3.304150000     -4.775486000     -5.483240000
C        3.334369000     -3.043028000     -4.193312000
H        4.157813000     -2.564107000     -4.717000000
C        2.753909000     -2.413448000     -3.088745000
H        3.130963000     -1.449651000     -2.769149000
C        2.454720000      1.251712000      0.845941000
C        0.517013000      3.111343000      1.848288000
C        1.281094000      3.035829000      3.089509000
H        1.285535000      2.022010000      3.498326000
H        2.322284000      3.326310000      2.929037000
H        0.831273000      3.708656000      3.829835000
C        3.684358000      1.575579000      1.509921000
C        4.106339000      0.905269000      2.685005000
C        4.508125000      2.621821000      1.022060000
C        5.288680000      1.260202000      3.333641000
C        5.690446000      2.969073000      1.671656000
C        6.090961000      2.292281000      2.832112000
H        3.495069000      0.100317000      3.080674000
H        4.194605000      3.153825000      0.129810000
H        5.588418000      0.728530000      4.233669000
H        6.304769000      3.773302000      1.274297000
H        7.013488000      2.565120000      3.336374000
127
V1-IIb-isomer2,Gsolv=-4057.301456
V        0.011063000     -0.348119000      0.564322000
Si      -1.197462000     -1.022340000     -2.844326000
Si       0.081522000     -0.194126000      4.043304000
Si       3.092115000      0.905275000      0.084676000
O        1.492794000      0.755284000      0.383888000
N       -2.125145000     -0.888324000      0.829957000
N       -1.248331000      1.435422000     -0.074164000
C       -0.716883000      2.582263000     -0.515710000
H        0.367440000      2.616072000     -0.513032000
C       -1.492593000      3.650207000     -0.944753000
H       -0.994439000      4.546902000     -1.296451000
C       -2.895274000      3.550693000     -0.931846000
C       -3.429479000      2.353276000     -0.448923000
H       -4.500663000      2.216471000     -0.409113000
C       -2.586070000      1.316158000     -0.020971000
C       -3.078829000      0.019591000      0.499557000
C       -4.437654000     -0.279739000      0.626444000
H       -5.168869000      0.470414000      0.354055000
C       -4.871550000     -1.531726000      1.078676000
C       -3.865239000     -2.449064000      1.404964000
H       -4.092620000     -3.443132000      1.768548000
C       -2.528420000     -2.085923000      1.273686000
H       -1.735151000     -2.775191000      1.533159000
C       -3.760595000      4.710590000     -1.441387000
C       -3.417601000      4.971952000     -2.928457000
H       -2.365723000      5.241757000     -3.061163000
H       -4.026831000      5.796687000     -3.314874000
H       -3.615550000      4.083257000     -3.537146000
C       -3.454913000      5.978481000     -0.608155000
H       -3.683518000      5.815272000      0.450506000
H       -4.062985000      6.817179000     -0.965060000
H       -2.403973000      6.272629000     -0.684217000
C       -5.267546000      4.409686000     -1.335024000
H       -5.551654000      3.537437000     -1.934136000
H       -5.838631000      5.265285000     -1.709350000
H       -5.575739000      4.236333000     -0.297941000
C       -6.370622000     -1.840188000      1.181442000
C       -7.007387000     -1.706845000     -0.223597000
H       -6.899492000     -0.694504000     -0.625370000
H       -8.078128000     -1.933685000     -0.173345000
H       -6.541262000     -2.400134000     -0.931528000
C       -7.034973000     -0.832393000      2.150089000
H       -6.594947000     -0.903074000      3.150443000
H       -8.107283000     -1.041956000      2.231574000
H       -6.923094000      0.200247000      1.805256000
C       -6.634274000     -3.265023000      1.703454000
H       -6.211772000     -4.025819000      1.038334000
H       -7.713357000     -3.439949000      1.761169000
H       -6.221058000     -3.412840000      2.707009000
C       -1.393034000      0.750579000     -3.481611000
H       -1.989019000      1.362962000     -2.798773000
H       -1.902607000      0.738175000     -4.453102000
H       -0.428092000      1.249001000     -3.618073000
C       -2.939008000     -1.747200000     -2.609153000
H       -2.877659000     -2.762420000     -2.200730000
H       -3.465830000     -1.800527000     -3.570229000
H       -3.545196000     -1.147677000     -1.923609000
C       -0.338399000     -2.055962000     -4.178034000
H        0.708976000     -1.768876000     -4.303139000
H       -0.853082000     -1.915875000     -5.137297000
H       -0.360724000     -3.121816000     -3.930217000
C       -0.310304000     -1.048673000     -1.215388000
C       -0.473995000      0.636944000      2.465180000
H        0.068088000      1.586545000      2.362751000
H       -1.537935000      0.890184000      2.558648000
C        1.958129000     -0.416615000      4.083953000
H        2.334956000     -0.889274000      3.174214000
H        2.281881000     -1.013869000      4.945005000
H        2.450253000      0.560411000      4.156391000
C       -0.389250000      0.882908000      5.545311000
H        0.075872000      1.873899000      5.476199000
H       -0.060880000      0.422683000      6.486459000
H       -1.475182000      1.028785000      5.603283000
C       -0.794552000     -1.860889000      4.308902000
H       -1.883265000     -1.734200000      4.261110000
H       -0.549723000     -2.276123000      5.294236000
H       -0.509534000     -2.597493000      3.553467000
C        4.238040000     -1.551722000      1.000167000
H        3.688653000     -2.004456000      0.179522000
C        4.979568000     -2.371402000      1.853522000
H        4.996693000     -3.446493000      1.693685000
C        5.695400000     -1.806719000      2.914559000
H        6.271605000     -2.441548000      3.582535000
C        5.667441000     -0.423042000      3.111688000
H        6.221961000      0.020919000      3.934295000
C        4.917149000      0.389408000      2.256606000
H        4.895273000      1.462843000      2.428119000
C        4.183112000     -0.158066000      1.189653000
C        3.401489000      0.403388000     -1.707905000
C        4.593847000     -0.192729000     -2.155145000
H        5.391009000     -0.400342000     -1.445328000
C        4.767503000     -0.545718000     -3.498459000
H        5.694602000     -1.012436000     -3.821443000
C        3.747255000     -0.301053000     -4.422748000
H        3.877621000     -0.576817000     -5.465845000
C        2.553846000      0.292785000     -3.997325000
H        1.753752000      0.476366000     -4.709280000
C        2.385088000      0.632045000     -2.653505000
H        1.442890000      1.055587000     -2.318784000
C        3.507558000      2.726082000      0.342814000
C        4.630878000      3.333590000     -0.246130000
H        5.282557000      2.749557000     -0.893021000
C        4.923600000      4.682758000     -0.024935000
H        5.795900000      5.133317000     -0.491504000
C        4.090720000      5.453442000      0.793731000
H        4.316099000      6.502492000      0.967023000
C        2.966694000      4.868981000      1.386475000
H        2.315905000      5.462460000      2.023897000
C        2.680440000      3.518870000      1.159807000
H        1.803158000      3.069847000      1.618970000
C        0.693485000     -1.995294000      0.889273000
C        0.355941000     -2.078514000     -0.567196000
C        0.825300000     -3.296790000     -1.295302000
C        0.092572000     -4.489162000     -1.263566000
C        2.018922000     -3.234331000     -2.027757000
C        0.541516000     -5.608136000     -1.970546000
H       -0.833721000     -4.532675000     -0.697026000
C        2.468871000     -4.356964000     -2.726209000
H        2.574091000     -2.302187000     -2.067404000
C        1.732208000     -5.545774000     -2.702297000
H       -0.038336000     -6.526913000     -1.950220000
H        3.390719000     -4.295472000     -3.297810000
H        2.080613000     -6.415786000     -3.251470000
C        1.294719000     -3.166276000      1.594828000
H        0.549940000     -3.958010000      1.767275000
H        2.104017000     -3.626746000      1.016738000
H        1.696982000     -2.868672000      2.564451000
127
V1-TSIIb-IIIb-isomer2,Gsolv=-4057.289754
V       -0.445364000     -0.494160000      0.744809000
Si       0.036571000      2.224017000      3.030218000
Si      -3.299317000      0.649918000     -0.326144000
O       -1.663393000      0.554430000     -0.094616000
N        2.562029000     -0.547769000      1.453665000
N        1.234793000      1.279709000     -0.166795000
C        0.625895000      2.295300000     -0.795836000
H       -0.452813000      2.214330000     -0.859423000
C        1.296446000      3.387372000     -1.334053000
H        0.715731000      4.169339000     -1.811373000
C        2.692828000      3.467462000     -1.230507000
C        3.321454000      2.394378000     -0.594533000
H        4.392952000      2.399728000     -0.451785000
C        2.577861000      1.316857000     -0.085379000
C        3.275100000      0.173345000      0.573885000
C        4.608127000     -0.139996000      0.275516000
H        5.132285000      0.426955000     -0.484474000
C        5.259169000     -1.202325000      0.919800000
C        4.501457000     -1.919462000      1.853763000
H        4.914145000     -2.758126000      2.401052000
C        3.167716000     -1.560599000      2.069583000
H        2.554508000     -2.122286000      2.772916000
C        3.449298000      4.686361000     -1.772582000
C        2.955132000      5.950800000     -1.028491000
H        1.882864000      6.112801000     -1.173636000
H        3.482863000      6.836348000     -1.400357000
H        3.139715000      5.867041000      0.047770000
C        3.161697000      4.830189000     -3.286349000
H        3.493846000      3.941365000     -3.833551000
H        3.693564000      5.699804000     -3.688452000
H        2.095145000      4.969406000     -3.486360000
C        4.972240000      4.567420000     -1.575217000
H        5.240952000      4.497302000     -0.515615000
H        5.464842000      5.456570000     -1.981919000
H        5.381907000      3.695040000     -2.096552000
C        6.713453000     -1.542782000      0.564602000
C        7.608905000     -0.311525000      0.842288000
H        7.307932000      0.554172000      0.244224000
H        8.651355000     -0.541256000      0.594795000
H        7.562627000     -0.024445000      1.898316000
C        6.792888000     -1.912819000     -0.936666000
H        6.160138000     -2.777464000     -1.160304000
H        7.825541000     -2.160152000     -1.207317000
H        6.467465000     -1.087148000     -1.576978000
C        7.249303000     -2.729732000      1.386891000
H        7.232328000     -2.519807000      2.461891000
H        8.287847000     -2.931712000      1.105244000
H        6.673684000     -3.643124000      1.202564000
C       -1.283562000     -1.932739000      1.364959000
C       -0.150946000      0.396656000      2.632607000
H       -1.049447000      0.066204000      3.178161000
H        0.698882000     -0.129104000      3.086340000
C       -1.230923000      3.326010000      2.144380000
H       -0.925853000      4.378415000      2.202533000
H       -2.223286000      3.254138000      2.603871000
H       -1.344353000      3.065253000      1.089652000
C       -0.271752000      2.441414000      4.898555000
H       -1.261947000      2.061622000      5.179464000
H       -0.221152000      3.498085000      5.191467000
H        0.472575000      1.891796000      5.487851000
C        1.771543000      2.918503000      2.687758000
H        2.545383000      2.158241000      2.840085000
H        1.975735000      3.753214000      3.369740000
H        1.866231000      3.295091000      1.665748000
C       -2.956219000     -1.473703000     -2.223988000
H       -2.006296000     -1.646088000     -1.727317000
C       -3.347849000     -2.317517000     -3.267993000
H       -2.708274000     -3.144538000     -3.563346000
C       -4.559760000     -2.096282000     -3.929543000
H       -4.865010000     -2.750734000     -4.741733000
C       -5.374539000     -1.025391000     -3.546915000
H       -6.312792000     -0.842248000     -4.064135000
C       -4.979990000     -0.189293000     -2.498143000
H       -5.621422000      0.642719000     -2.214364000
C       -3.769308000     -0.402153000     -1.812793000
C       -4.238450000      0.038277000      1.188292000
C       -5.282477000     -0.898978000      1.090509000
H       -5.577943000     -1.277011000      0.115039000
C       -5.942838000     -1.369178000      2.230847000
H       -6.743762000     -2.097237000      2.131377000
C       -5.568110000     -0.908863000      3.496419000
H       -6.075865000     -1.276940000      4.383913000
C       -4.532624000      0.024438000      3.615216000
H       -4.229506000      0.382708000      4.595590000
C       -3.879056000      0.489590000      2.472255000
H       -3.065085000      1.197890000      2.582524000
C       -3.683291000      2.460470000     -0.669793000
C       -4.473298000      3.250536000      0.182061000
H       -4.931377000      2.801981000      1.059875000
C       -4.673071000      4.611550000     -0.072755000
H       -5.284374000      5.205096000      0.601929000
C       -4.082009000      5.208336000     -1.189511000
H       -4.233620000      6.266149000     -1.387279000
C       -3.296783000      4.437701000     -2.054935000
H       -2.841672000      4.894628000     -2.930188000
C       -3.104707000      3.078859000     -1.795767000
H       -2.497963000      2.489710000     -2.480842000
C        0.470905000     -1.743927000     -0.400127000
C       -0.405508000     -2.544751000      0.325690000
C       -0.570899000     -4.008696000      0.083711000
C        0.503586000     -4.884500000      0.287316000
C       -1.795885000     -4.515218000     -0.375275000
C        0.361064000     -6.248579000      0.018588000
C       -1.930658000     -5.875268000     -0.659249000
C       -0.853245000     -6.746731000     -0.463271000
H        1.445867000     -4.488101000      0.652133000
H       -2.628992000     -3.837190000     -0.531756000
H        1.199914000     -6.919912000      0.180827000
H       -2.877570000     -6.254291000     -1.033568000
H       -0.960937000     -7.805385000     -0.681291000
Si       1.451988000     -2.111834000     -1.935645000
C        3.045499000     -3.071866000     -1.563515000
H        3.587387000     -2.635195000     -0.721173000
H        2.825262000     -4.117441000     -1.324617000
H        3.708197000     -3.057373000     -2.437999000
C        0.410575000     -3.143707000     -3.138494000
H        1.020829000     -3.436135000     -4.002342000
H        0.021739000     -4.053642000     -2.671424000
H       -0.436938000     -2.559329000     -3.510890000
C        1.910313000     -0.517512000     -2.844821000
H        2.735167000      0.017663000     -2.367340000
H        2.216067000     -0.762593000     -3.869464000
H        1.055213000      0.163888000     -2.896182000
C       -2.164655000     -2.677887000      2.301095000
H       -3.178506000     -2.780430000      1.894576000
H       -1.790096000     -3.682563000      2.532260000
H       -2.258703000     -2.107532000      3.231354000
127
V1-TSIIb-VIb-isomer2,Gsolv=-4057.271842
V       -0.138603000     -0.295689000      0.674147000
Si       1.294279000      0.491017000      3.776925000
Si      -3.097665000      0.922237000     -0.086720000
O       -1.491814000      0.644353000     -0.238856000
N        1.869601000     -1.175923000      0.544851000
N        1.320443000      1.283929000     -0.235482000
C        0.960420000      2.552470000     -0.464270000
H       -0.109881000      2.731124000     -0.479355000
C        1.887729000      3.568532000     -0.662825000
H        1.526471000      4.574887000     -0.844070000
C        3.263998000      3.285553000     -0.610967000
C        3.619653000      1.954561000     -0.364646000
H        4.659534000      1.670350000     -0.282104000
C        2.626343000      0.983465000     -0.189343000
C        2.914101000     -0.446236000      0.080731000
C        4.164570000     -1.021333000     -0.133937000
H        4.960569000     -0.409215000     -0.538559000
C        4.395676000     -2.376864000      0.142364000
C        3.309308000     -3.099640000      0.649230000
H        3.390248000     -4.148266000      0.905572000
C        2.081116000     -2.467924000      0.831933000
H        1.218751000     -2.999119000      1.215010000
C        4.295255000      4.404930000     -0.803099000
C        4.085367000      5.476834000      0.293952000
H        3.085795000      5.918709000      0.244975000
H        4.815176000      6.284996000      0.172548000
H        4.214673000      5.044872000      1.291981000
C        4.091277000      5.043744000     -2.198271000
H        4.230070000      4.301782000     -2.992107000
H        4.818090000      5.849154000     -2.351457000
H        3.090474000      5.471714000     -2.307948000
C        5.744047000      3.889962000     -0.710106000
H        5.958362000      3.452072000      0.270912000
H        6.438282000      4.723454000     -0.856971000
H        5.959941000      3.141869000     -1.481120000
C        5.775736000     -2.990696000     -0.120768000
C        6.838414000     -2.227033000      0.706203000
H        6.884730000     -1.167965000      0.434956000
H        7.829425000     -2.659450000      0.530404000
H        6.621334000     -2.291391000      1.777576000
C        6.099418000     -2.861479000     -1.629521000
H        5.356638000     -3.391001000     -2.235582000
H        7.083717000     -3.294531000     -1.838676000
H        6.116903000     -1.817202000     -1.956013000
C        5.832773000     -4.480104000      0.266803000
H        5.628846000     -4.630555000      1.332364000
H        6.834029000     -4.872771000      0.063300000
H        5.120424000     -5.078353000     -0.311393000
C       -0.896572000     -1.524368000      1.531268000
C        0.081094000      0.897309000      2.416023000
H        0.281017000      1.936736000      2.103272000
H       -0.906034000      0.891510000      2.899814000
C        3.108490000      0.773131000      3.260988000
H        3.491756000     -0.045711000      2.643733000
H        3.746939000      0.842526000      4.150373000
H        3.223819000      1.703759000      2.692485000
C        0.994474000      1.623470000      5.279385000
H        1.118880000      2.678647000      5.005569000
H        1.690675000      1.403370000      6.099022000
H       -0.026364000      1.500349000      5.661261000
C        1.138880000     -1.299831000      4.377919000
H        0.114875000     -1.513508000      4.703128000
H        1.813692000     -1.497598000      5.220008000
H        1.375684000     -2.000951000      3.571285000
C       -3.302998000     -0.243568000     -2.694951000
H       -2.222536000     -0.290585000     -2.633934000
C       -3.955943000     -0.734458000     -3.829806000
H       -3.376949000     -1.145738000     -4.653137000
C       -5.351805000     -0.705630000     -3.899622000
H       -5.863970000     -1.087234000     -4.778994000
C       -6.087495000     -0.190091000     -2.826401000
H       -7.173536000     -0.171937000     -2.869894000
C       -5.425851000      0.293505000     -1.693671000
H       -6.015529000      0.670864000     -0.860634000
C       -4.020264000      0.282153000     -1.606343000
C       -3.873936000      0.107273000      1.436083000
C       -4.548699000     -1.123392000      1.345031000
H       -4.663785000     -1.602698000      0.377257000
C       -5.074793000     -1.754552000      2.475473000
H       -5.585300000     -2.709141000      2.374901000
C       -4.934076000     -1.164098000      3.734223000
H       -5.337093000     -1.653454000      4.617024000
C       -4.271424000      0.062542000      3.850016000
H       -4.159540000      0.531713000      4.824211000
C       -3.755807000      0.688930000      2.712388000
H       -3.254530000      1.646227000      2.824719000
C       -3.295105000      2.799831000      0.056507000
C       -4.263893000      3.537659000     -0.645833000
H       -4.949217000      3.026012000     -1.317022000
C       -4.358081000      4.927603000     -0.512223000
H       -5.113860000      5.475464000     -1.069565000
C       -3.479453000      5.611822000      0.332853000
H       -3.552170000      6.691104000      0.439217000
C       -2.504914000      4.898352000      1.039467000
H       -1.817443000      5.421217000      1.700218000
C       -2.415183000      3.510761000      0.897875000
H       -1.646264000      2.971677000      1.445623000
C        0.179849000     -1.495623000     -2.144478000
C       -0.419072000     -2.385906000     -1.551752000
C       -1.161509000     -3.466881000     -0.982610000
C       -0.513353000     -4.629608000     -0.524992000
C       -2.566079000     -3.388960000     -0.914795000
C       -1.256340000     -5.686508000      0.001785000
H        0.568418000     -4.693849000     -0.588734000
C       -3.300348000     -4.452479000     -0.394559000
H       -3.061373000     -2.489779000     -1.261513000
C       -2.651074000     -5.603123000      0.067627000
H       -0.747057000     -6.577544000      0.358097000
H       -4.382803000     -4.378698000     -0.342290000
H       -3.227253000     -6.426615000      0.479321000
Si       0.787256000     -0.397831000     -3.498932000
C        0.276882000     -1.255039000     -5.106541000
H       -0.809954000     -1.388975000     -5.140018000
H        0.572908000     -0.653916000     -5.975209000
H        0.740794000     -2.243324000     -5.197155000
C       -0.041764000      1.295096000     -3.378584000
H       -0.570130000      1.389248000     -2.426370000
H        0.693797000      2.103869000     -3.447585000
H       -0.770913000      1.425708000     -4.185341000
C        2.673809000     -0.266892000     -3.465905000
H        3.027637000      0.085584000     -4.442531000
H        3.024666000      0.439029000     -2.709562000
H        3.136128000     -1.239998000     -3.268351000
C       -1.536651000     -2.525606000      2.410964000
H       -2.099772000     -2.021357000      3.209338000
H       -2.253008000     -3.145751000      1.857629000
H       -0.807192000     -3.196764000      2.890511000
127
V1-IIb-isomer3,Gsolv=-4057.295610
V       -0.897419000      1.072449000     -0.439745000
Si      -3.644633000     -0.593511000     -2.119864000
Si       0.278118000      4.044480000     -2.222356000
Si      -0.220396000     -1.816903000      1.319458000
O       -0.224084000     -0.319902000      0.712188000
N        0.842669000      0.235219000     -1.625707000
N        1.222550000      1.909128000      0.368113000
C        1.365684000      2.807746000      1.346786000
H        0.462107000      3.313685000      1.659822000
C        2.586187000      3.099279000      1.946164000
H        2.617726000      3.847697000      2.730338000
C        3.748098000      2.432770000      1.524745000
C        3.581689000      1.485300000      0.512735000
H        4.431404000      0.930850000      0.142344000
C        2.315199000      1.237628000     -0.031837000
C        2.085423000      0.238601000     -1.099347000
C        3.059445000     -0.656412000     -1.539443000
H        4.024830000     -0.670437000     -1.050557000
C        2.788697000     -1.568840000     -2.570280000
C        1.521856000     -1.483378000     -3.157047000
H        1.218681000     -2.132775000     -3.968026000
C        0.588785000     -0.579810000     -2.649669000
H       -0.412745000     -0.526306000     -3.053468000
C        5.107973000      2.756794000      2.156193000
C        5.030030000      2.526399000      3.684747000
H        4.279499000      3.167227000      4.156735000
H        5.997763000      2.751019000      4.146579000
H        4.775031000      1.486711000      3.914691000
C        5.446871000      4.240735000      1.874323000
H        5.501561000      4.431093000      0.797225000
H        6.415758000      4.495593000      2.318163000
H        4.696061000      4.914881000      2.297686000
C        6.239895000      1.879693000      1.588001000
H        6.057241000      0.814282000      1.765319000
H        7.184236000      2.139780000      2.076712000
H        6.372969000      2.034540000      0.511776000
C        3.842646000     -2.608734000     -2.970032000
C        4.143913000     -3.503938000     -1.742146000
H        4.505456000     -2.926097000     -0.886877000
H        4.910136000     -4.243802000     -1.999809000
H        3.247576000     -4.040714000     -1.416170000
C        5.136787000     -1.887844000     -3.416668000
H        4.945712000     -1.235374000     -4.275458000
H        5.893981000     -2.624329000     -3.707492000
H        5.560514000     -1.275617000     -2.614728000
C        3.359309000     -3.507804000     -4.123152000
H        2.458790000     -4.067867000     -3.848965000
H        4.137886000     -4.236301000     -4.371044000
H        3.145079000     -2.929433000     -5.028487000
C       -2.657479000     -1.843849000     -3.138340000
H       -2.135381000     -1.362046000     -3.973256000
H       -3.344388000     -2.581752000     -3.569302000
H       -1.929058000     -2.386224000     -2.530794000
C       -4.496067000      0.591073000     -3.331517000
H       -5.208705000      1.242678000     -2.816171000
H       -5.043113000      0.029262000     -4.099039000
H       -3.757158000      1.225454000     -3.834487000
C       -4.967101000     -1.529874000     -1.140164000
H       -4.517561000     -2.132516000     -0.345247000
H       -5.510994000     -2.206463000     -1.811250000
H       -5.688345000     -0.847145000     -0.682257000
C       -2.501091000      0.389197000     -1.022280000
C       -0.770301000      2.504865000     -2.092909000
H       -0.610485000      1.912904000     -3.006075000
H       -1.806911000      2.868852000     -2.160829000
C        2.160933000      3.756991000     -2.207646000
H        2.424217000      2.824475000     -2.720899000
H        2.567083000      3.705406000     -1.193407000
H        2.668563000      4.578338000     -2.728040000
C       -0.098927000      4.901722000     -3.883108000
H        0.169143000      4.253761000     -4.727086000
H        0.461802000      5.839511000     -3.988884000
H       -1.166930000      5.134905000     -3.973497000
C       -0.159746000      5.297167000     -0.861175000
H       -1.245849000      5.441918000     -0.811047000
H        0.299823000      6.272844000     -1.061162000
H        0.177829000      4.965480000      0.124862000
C       -1.882134000     -0.598920000      3.275133000
H       -1.653397000      0.300600000      2.710227000
C       -2.714190000     -0.531807000      4.397593000
H       -3.128958000      0.423718000      4.709676000
C       -3.018163000     -1.694825000      5.111862000
H       -3.666143000     -1.647718000      5.983237000
C       -2.483721000     -2.921258000      4.699937000
H       -2.716363000     -3.828578000      5.251670000
C       -1.652075000     -2.979140000      3.577704000
H       -1.248315000     -3.941758000      3.269642000
C       -1.337365000     -1.821571000      2.843070000
C       -0.818260000     -3.159714000      0.122768000
C       -2.117473000     -3.694450000      0.184380000
H       -2.802825000     -3.347108000      0.953027000
C       -2.548394000     -4.671636000     -0.719204000
H       -3.560496000     -5.061939000     -0.652650000
C       -1.680813000     -5.141086000     -1.709040000
H       -2.013088000     -5.899686000     -2.412534000
C       -0.384619000     -4.621500000     -1.793819000
H        0.295781000     -4.975945000     -2.564597000
C        0.033844000     -3.643598000     -0.888592000
H        1.042721000     -3.250581000     -0.967137000
C        1.561570000     -2.252997000      1.805620000
C        2.101755000     -3.550062000      1.736787000
H        1.480027000     -4.375107000      1.398121000
C        3.434625000     -3.805126000      2.077417000
H        3.828399000     -4.816017000      2.007209000
C        4.260643000     -2.759818000      2.501467000
H        5.297481000     -2.953430000      2.764375000
C        3.740177000     -1.464232000      2.591131000
H        4.372400000     -0.645898000      2.925130000
C        2.407710000     -1.219706000      2.249849000
H        2.017293000     -0.208227000      2.314604000
C       -1.868376000      2.133107000      0.671500000
C       -2.861558000      1.338887000     -0.001585000
C       -4.289708000      1.519526000      0.396536000
C       -5.095355000      2.452508000     -0.267715000
C       -4.821224000      0.765404000      1.450648000
C       -6.432282000      2.614390000      0.107083000
H       -4.674227000      3.040974000     -1.077312000
C       -6.157019000      0.932768000      1.823282000
H       -4.192087000      0.046769000      1.965118000
C       -6.967692000      1.853582000      1.151344000
H       -7.053614000      3.334983000     -0.417433000
H       -6.563288000      0.337839000      2.636560000
H       -8.007243000      1.979068000      1.440172000
C       -2.125549000      3.129469000      1.748169000
H       -1.760480000      4.120328000      1.451012000
H       -3.190383000      3.224347000      1.989973000
H       -1.598858000      2.848933000      2.670373000
127
V1-TSIIb-VIb-isomer3,Gsolv=-4057.257685
V       -1.344011000      0.541200000     -0.444259000
Si      -2.520875000     -2.677734000     -2.405951000
Si      -1.790760000      3.409823000     -2.567961000
Si       0.311011000     -1.738219000      1.225645000
O       -0.306920000     -0.983225000     -0.092978000
N        1.333362000      0.546258000     -2.408926000
N        0.317569000      1.924867000     -0.044472000
C       -0.004209000      2.993549000      0.718212000
H       -1.057289000      3.099369000      0.936956000
C        0.915243000      3.908332000      1.200121000
H        0.549723000      4.742068000      1.788911000
C        2.281249000      3.741156000      0.928865000
C        2.606810000      2.642798000      0.135216000
H        3.630881000      2.458021000     -0.157426000
C        1.624895000      1.766429000     -0.350682000
C        2.060736000      0.695677000     -1.290715000
C        3.238094000     -0.020693000     -1.046204000
H        3.750589000      0.121590000     -0.102592000
C        3.730608000     -0.922666000     -1.999761000
C        2.976309000     -1.048241000     -3.173129000
H        3.274814000     -1.716061000     -3.972059000
C        1.800890000     -0.307998000     -3.322318000
H        1.203913000     -0.412027000     -4.224783000
C        3.317586000      4.747308000      1.439277000
C        3.163093000      4.927508000      2.968003000
H        2.169812000      5.295702000      3.241039000
H        3.896929000      5.654855000      3.331788000
H        3.329864000      3.980717000      3.489445000
C        3.067440000      6.101937000      0.732067000
H        3.165097000      6.000204000     -0.353854000
H        3.795881000      6.844938000      1.075870000
H        2.065182000      6.486844000      0.945030000
C        4.760453000      4.291793000      1.150063000
H        4.973160000      3.320339000      1.609534000
H        5.464519000      5.020811000      1.563921000
H        4.958774000      4.219647000      0.075487000
C        5.057051000     -1.660238000     -1.767414000
C        5.087095000     -2.296826000     -0.358981000
H        5.042433000     -1.539914000      0.428219000
H        6.022005000     -2.852232000     -0.226062000
H        4.252563000     -2.989051000     -0.219059000
C        6.202875000     -0.624016000     -1.881057000
H        6.215017000     -0.157944000     -2.872406000
H        7.170788000     -1.112194000     -1.718600000
H        6.093749000      0.169901000     -1.134628000
C        5.289447000     -2.773113000     -2.807233000
H        4.483607000     -3.513236000     -2.782039000
H        6.227843000     -3.291472000     -2.585047000
H        5.369549000     -2.375864000     -3.824623000
C       -1.029972000     -2.054284000     -3.355198000
H       -1.314891000     -1.273582000     -4.068320000
H       -0.527321000     -2.861917000     -3.899427000
H       -0.328777000     -1.618498000     -2.642374000
C       -3.920972000     -3.149467000     -3.584195000
H       -4.804626000     -3.487347000     -3.031735000
H       -3.604806000     -3.961641000     -4.250454000
H       -4.215303000     -2.295103000     -4.203459000
C       -2.089731000     -4.138786000     -1.299028000
H       -1.292312000     -3.891200000     -0.595035000
H       -1.747061000     -4.984836000     -1.906874000
H       -2.963561000     -4.465136000     -0.724562000
C       -3.162739000     -1.307528000     -1.340487000
C       -1.962056000      1.592667000     -2.175297000
H       -1.352579000      1.041097000     -2.914860000
H       -3.008947000      1.331708000     -2.385753000
C        0.018229000      3.996993000     -2.604723000
H        0.655188000      3.210163000     -3.024214000
H        0.407048000      4.243559000     -1.612507000
H        0.115219000      4.891827000     -3.231789000
C       -2.498782000      3.784095000     -4.297319000
H       -1.936725000      3.246853000     -5.071410000
H       -2.451524000      4.855733000     -4.530937000
H       -3.546757000      3.468160000     -4.370899000
C       -2.787584000      4.473949000     -1.343578000
H       -3.864262000      4.322762000     -1.492290000
H       -2.584223000      5.542727000     -1.484926000
H       -2.563956000      4.214843000     -0.303619000
C       -2.352425000     -2.461415000      2.039870000
H       -2.618269000     -2.307807000      1.000702000
C       -3.340629000     -2.845795000      2.949642000
H       -4.359316000     -3.007110000      2.606751000
C       -3.024309000     -3.017819000      4.301196000
H       -3.793416000     -3.314080000      5.009650000
C       -1.714176000     -2.798060000      4.736715000
H       -1.460672000     -2.920179000      5.786681000
C       -0.730869000     -2.408951000      3.821288000
H        0.277449000     -2.218547000      4.182393000
C       -1.028228000     -2.237196000      2.456423000
C        1.238880000     -3.261322000      0.601772000
C        1.709065000     -4.267573000      1.465329000
H        1.535029000     -4.185376000      2.536313000
C        2.389076000     -5.386157000      0.973788000
H        2.744631000     -6.150533000      1.659814000
C        2.600096000     -5.527205000     -0.402524000
H        3.120190000     -6.400085000     -0.788116000
C        2.134594000     -4.541203000     -1.277393000
H        2.288899000     -4.644472000     -2.348564000
C        1.470072000     -3.418800000     -0.775898000
H        1.119766000     -2.654266000     -1.459536000
C        1.522758000     -0.647124000      2.190073000
C        2.883758000     -0.965405000      2.329943000
H        3.268962000     -1.870289000      1.870864000
C        3.755355000     -0.140969000      3.050671000
H        4.804752000     -0.410133000      3.144641000
C        3.272537000      1.022188000      3.656515000
H        3.945193000      1.662643000      4.221344000
C        1.916897000      1.350060000      3.542577000
H        1.532791000      2.252033000      4.010826000
C        1.056538000      0.522546000      2.819569000
H        0.007425000      0.790824000      2.730990000
C       -2.203300000      1.004493000      0.911755000
C       -3.937113000     -0.594314000     -0.706725000
C       -4.975114000      0.128577000     -0.035547000
C       -5.177632000      1.501198000     -0.275682000
C       -5.811246000     -0.544861000      0.873565000
C       -6.200950000      2.179515000      0.381699000
H       -4.503118000      2.024601000     -0.940987000
C       -6.833474000      0.142965000      1.529524000
H       -5.645861000     -1.599850000      1.064772000
C       -7.032163000      1.505034000      1.285300000
H       -6.343742000      3.240334000      0.196859000
H       -7.470011000     -0.383932000      2.234489000
H       -7.825089000      2.040406000      1.799702000
C       -2.826403000      1.238904000      2.236843000
H       -2.873350000      0.314695000      2.829417000
H       -2.230655000      1.965478000      2.812428000
H       -3.842888000      1.646724000      2.153546000
127
V1-TSV1-IIb-isomer4,Gsolv=-4057,231732
V       -0.935979000     -0.205829000     -1.435643000
Si      -3.011321000     -2.980969000     -1.196099000
Si       1.417705000      0.687338000     -3.998727000
Si       1.055245000      2.257617000      0.403628000
O        0.244818000      1.304427000     -0.613390000
N        0.626290000     -1.721306000     -1.133082000
N       -0.889736000     -0.725815000      0.707203000
C       -1.776998000     -0.218515000      1.572318000
H       -2.611671000      0.314503000      1.135572000
C       -1.658643000     -0.372292000      2.944370000
H       -2.412412000      0.074085000      3.582708000
C       -0.571765000     -1.084349000      3.481641000
C        0.326033000     -1.631994000      2.563108000
H        1.193687000     -2.177677000      2.904577000
C        0.135567000     -1.447580000      1.188138000
C        0.960302000     -2.067645000      0.136582000
C        1.940995000     -3.021971000      0.406259000
H        2.176904000     -3.248105000      1.437867000
C        2.601796000     -3.695482000     -0.626485000
C        2.201304000     -3.362058000     -1.925727000
H        2.631111000     -3.838733000     -2.797460000
C        1.230148000     -2.387093000     -2.127805000
H        0.915974000     -2.125043000     -3.126986000
C       -0.426989000     -1.243968000      4.999807000
C       -1.654900000     -2.016124000      5.540616000
H       -2.590924000     -1.488074000      5.333931000
H       -1.571667000     -2.137963000      6.626435000
H       -1.722123000     -3.011454000      5.088100000
C       -0.369222000      0.157771000      5.654084000
H        0.479967000      0.729128000      5.270344000
H       -0.259735000      0.058285000      6.739779000
H       -1.277686000      0.736243000      5.461876000
C        0.847944000     -2.017500000      5.385127000
H        0.837129000     -3.039397000      4.989342000
H        0.915898000     -2.089302000      6.475509000
H        1.748810000     -1.512064000      5.024340000
C        3.671140000     -4.747099000     -0.308023000
C        3.022462000     -5.894607000      0.503921000
H        2.603253000     -5.536664000      1.449408000
H        3.772148000     -6.658734000      0.737707000
H        2.214947000     -6.367605000     -0.064648000
C        4.794508000     -4.091714000      0.530719000
H        5.258210000     -3.263288000     -0.015500000
H        5.571708000     -4.829689000      0.757617000
H        4.418528000     -3.701466000      1.481238000
C        4.296872000     -5.341163000     -1.583648000
H        3.551950000     -5.855053000     -2.200501000
H        5.060462000     -6.075980000     -1.309192000
H        4.781280000     -4.571242000     -2.193834000
C       -1.683077000     -4.297132000     -0.845182000
H       -1.000348000     -4.408046000     -1.694641000
H       -2.145426000     -5.272361000     -0.647658000
H       -1.083727000     -4.024132000      0.029865000
C       -4.088807000     -3.618299000     -2.623191000
H       -4.492309000     -4.611074000     -2.386930000
H       -3.499837000     -3.701514000     -3.543769000
H       -4.933481000     -2.951873000     -2.822005000
C       -4.069238000     -2.802595000      0.369339000
H       -3.436288000     -2.550301000      1.227653000
H       -4.591543000     -3.740335000      0.597985000
H       -4.818680000     -2.013214000      0.261042000
C       -2.113280000     -1.408454000     -1.611738000
C       -0.246534000      0.003668000     -3.427803000
H       -0.501953000     -0.882602000     -4.022344000
H       -1.030268000      0.732497000     -3.703009000
C        2.854587000      0.340826000     -2.810559000
H        2.510179000      0.546912000     -1.795870000
H        3.699267000      1.004306000     -3.026921000
H        3.211666000     -0.693037000     -2.855329000
C        1.858440000     -0.133811000     -5.661299000
H        1.901151000     -1.226564000     -5.561527000
H        2.835334000      0.204927000     -6.029007000
H        1.109443000      0.096006000     -6.428959000
C        1.394243000      2.563157000     -4.279942000
H        0.489199000      2.891382000     -4.804148000
H        2.258643000      2.850966000     -4.891095000
H        1.469901000      3.116136000     -3.339057000
C       -1.502161000      3.170682000      1.379455000
H       -1.904397000      2.412775000      0.717913000
C       -2.376684000      3.964705000      2.128613000
H       -3.451095000      3.810796000      2.053982000
C       -1.869504000      4.964458000      2.963741000
H       -2.543411000      5.585190000      3.548361000
C       -0.486789000      5.170763000      3.029495000
H       -0.083677000      5.955793000      3.664361000
C        0.376090000      4.374833000      2.270051000
H        1.446249000      4.566287000      2.317631000
C       -0.109831000      3.347537000      1.438047000
C        2.158282000      1.271300000      1.610596000
C        2.169591000      1.504482000      2.998542000
H        1.511295000      2.257481000      3.422319000
C        3.003276000      0.782495000      3.859141000
H        2.989757000      0.989849000      4.926452000
C        3.852000000     -0.205092000      3.351119000
H        4.504950000     -0.764150000      4.016658000
C        3.854573000     -0.462350000      1.976895000
H        4.506235000     -1.228107000      1.565173000
C        3.018589000      0.266176000      1.126751000
H        3.029592000      0.030324000      0.067246000
C        2.185057000      3.474853000     -0.523303000
C        3.527706000      3.186692000     -0.828269000
H        3.979246000      2.268594000     -0.463959000
C        4.307089000      4.057402000     -1.595940000
H        5.340502000      3.804266000     -1.819557000
C        3.759080000      5.250450000     -2.075855000
H        4.361258000      5.927403000     -2.676035000
C        2.432018000      5.569381000     -1.772190000
H        1.997927000      6.498215000     -2.133638000
C        1.662263000      4.691681000     -1.003944000
H        0.635697000      4.963454000     -0.770951000
C       -2.279963000      2.038397000     -1.816061000
C       -3.161959000      1.244440000     -1.518362000
C       -4.435951000      0.671603000     -1.170970000
C       -5.123308000     -0.164980000     -2.067085000
C       -5.043309000      1.018890000      0.049866000
C       -6.393208000     -0.640862000     -1.746248000
H       -4.641348000     -0.442568000     -2.997990000
C       -6.310809000      0.529033000      0.370094000
H       -4.523000000      1.682598000      0.734253000
C       -6.990358000     -0.300347000     -0.526788000
H       -6.915757000     -1.288298000     -2.444397000
H       -6.768117000      0.798934000      1.317664000
H       -7.976212000     -0.681443000     -0.277413000
C       -1.444702000      3.167115000     -2.217025000
H       -1.737839000      3.509161000     -3.215498000
H       -1.574429000      3.990008000     -1.506427000
H       -0.393593000      2.887040000     -2.223763000
127
V1-IIb-isomer4,Gsolv=-4057.303408
V        0.730493000     -1.300615000     -0.651166000
Si       3.768615000      0.568086000     -1.600528000
Si      -0.950393000     -3.337837000     -2.826698000
Si      -2.405658000     -0.875774000      0.687930000
O       -1.086822000     -1.310353000     -0.178593000
N        0.026168000      0.847284000     -1.577014000
N        0.847090000      0.416192000      0.961774000
C        1.176143000      0.162907000      2.235977000
H        1.413016000     -0.869662000      2.461164000
C        1.197200000      1.133714000      3.227528000
H        1.438532000      0.837125000      4.242145000
C        0.862545000      2.459377000      2.908080000
C        0.569213000      2.717272000      1.568494000
H        0.284458000      3.711978000      1.260900000
C        0.569334000      1.687185000      0.617267000
C        0.226595000      1.937394000     -0.809190000
C        0.110680000      3.227213000     -1.334160000
H        0.333596000      4.080708000     -0.707536000
C       -0.282786000      3.433306000     -2.663371000
C       -0.569248000      2.285404000     -3.408878000
H       -0.903443000      2.338661000     -4.437394000
C       -0.386939000      1.028287000     -2.830470000
H       -0.571328000      0.124867000     -3.402174000
C        0.775135000      3.528605000      4.003419000
C        2.119765000      3.605800000      4.763756000
H        2.376151000      2.654391000      5.239128000
H        2.061811000      4.365232000      5.551330000
H        2.936725000      3.876390000      4.086195000
C       -0.355429000      3.125987000      4.982785000
H       -1.316388000      3.059111000      4.461658000
H       -0.447373000      3.872908000      5.779293000
H       -0.161095000      2.155498000      5.449019000
C        0.455061000      4.924056000      3.434741000
H        1.224912000      5.261561000      2.731876000
H        0.410662000      5.650926000      4.252084000
H       -0.513724000      4.942390000      2.924238000
C       -0.349935000      4.856156000     -3.234353000
C        1.074065000      5.463935000     -3.199686000
H        1.464156000      5.523384000     -2.178762000
H        1.060236000      6.478172000     -3.614322000
H        1.770598000      4.859661000     -3.790278000
C       -1.302497000      5.723521000     -2.378172000
H       -2.319423000      5.320004000     -2.394136000
H       -1.332053000      6.745127000     -2.772680000
H       -0.982660000      5.777635000     -1.333426000
C       -0.854232000      4.873542000     -4.689407000
H       -0.189756000      4.314664000     -5.356731000
H       -0.893297000      5.905880000     -5.051746000
H       -1.862754000      4.454085000     -4.773729000
C        3.086070000      1.386088000     -3.163828000
H        2.730265000      0.631955000     -3.874479000
H        3.866744000      1.978292000     -3.656713000
H        2.249498000      2.052481000     -2.937095000
C        5.432623000     -0.229655000     -2.033299000
H        5.924198000     -0.653322000     -1.152267000
H        6.103418000      0.517941000     -2.475119000
H        5.301661000     -1.037651000     -2.761988000
C        4.066798000      1.916420000     -0.296339000
H        3.136266000      2.425682000     -0.026274000
H        4.769599000      2.670059000     -0.673139000
H        4.490560000      1.486102000      0.617834000
C        2.548660000     -0.675012000     -0.970955000
C        0.573534000     -2.294378000     -2.516893000
H        0.666142000     -1.512295000     -3.285562000
H        1.459224000     -2.932248000     -2.636643000
C       -2.462906000     -2.227437000     -3.103985000
H       -2.489883000     -1.433462000     -2.355189000
H       -3.405518000     -2.781657000     -3.033785000
H       -2.416105000     -1.767643000     -4.100033000
C       -0.743212000     -4.389241000     -4.402657000
H       -0.571820000     -3.755156000     -5.281443000
H       -1.636876000     -4.996564000     -4.597132000
H        0.111717000     -5.070801000     -4.312466000
C       -1.189935000     -4.536632000     -1.381512000
H       -0.363686000     -5.257918000     -1.355674000
H       -2.130736000     -5.093850000     -1.448563000
H       -1.177325000     -3.975320000     -0.444605000
C       -1.026540000     -2.153084000      2.837417000
H       -0.336388000     -2.447639000      2.054376000
C       -0.805203000     -2.564913000      4.155248000
H        0.052591000     -3.190168000      4.391568000
C       -1.689018000     -2.174184000      5.165553000
H       -1.521344000     -2.489357000      6.192147000
C       -2.800238000     -1.385458000      4.845434000
H       -3.498991000     -1.088783000      5.623538000
C       -3.017805000     -0.987491000      3.523130000
H       -3.897984000     -0.391202000      3.291668000
C       -2.127163000     -1.349970000      2.495381000
C       -2.758849000      0.981131000      0.543397000
C       -2.680520000      1.862136000      1.635748000
H       -2.398490000      1.482931000      2.613768000
C       -2.933347000      3.230548000      1.490371000
H       -2.862767000      3.888297000      2.353455000
C       -3.271845000      3.751429000      0.239179000
H       -3.467964000      4.813897000      0.122064000
C       -3.350962000      2.894861000     -0.864135000
H       -3.601218000      3.288630000     -1.845307000
C       -3.094502000      1.532266000     -0.709842000
H       -3.140034000      0.889780000     -1.585492000
C       -3.933056000     -1.826904000      0.105981000
C       -5.061809000     -1.229230000     -0.481983000
H       -5.103382000     -0.151437000     -0.606249000
C       -6.149026000     -1.996000000     -0.914899000
H       -7.006886000     -1.508510000     -1.371111000
C       -6.131752000     -3.384720000     -0.762504000
H       -6.972747000     -3.983226000     -1.102621000
C       -5.028421000     -3.998931000     -0.160264000
H       -5.008876000     -5.077560000     -0.027598000
C       -3.950029000     -3.225214000      0.271911000
H       -3.106700000     -3.721255000      0.743206000
C        1.531411000     -2.643091000      0.191562000
C        2.722690000     -1.817855000     -0.216940000
C        4.051742000     -2.272336000      0.292932000
C        4.714568000     -3.356688000     -0.296800000
C        4.655810000     -1.595395000      1.361473000
C        5.975496000     -3.744287000      0.162356000
H        4.248150000     -3.878061000     -1.127661000
C        5.913122000     -1.990358000      1.826245000
H        4.140392000     -0.752618000      1.813171000
C        6.578972000     -3.063130000      1.225017000
H        6.488716000     -4.575971000     -0.312360000
H        6.374892000     -1.455520000      2.651798000
H        7.559848000     -3.365424000      1.580309000
C        1.663792000     -3.922119000      0.942055000
H        2.187363000     -4.681440000      0.345920000
H        2.238337000     -3.799806000      1.871078000
H        0.676224000     -4.319869000      1.189434000
127
V1-TSIIb-VIb-isomer4,Gsolv=-4057.264055
V        1.339686000     -0.616417000     -0.560096000
Si       3.367451000      3.227536000     -0.895727000
Si       1.730114000     -1.662405000     -3.751187000
Si      -1.833426000     -1.870686000     -0.359291000
O       -0.354402000     -1.390860000     -0.825636000
N        0.071091000      1.375405000     -1.062870000
N        0.710919000      0.344970000      1.318408000
C        0.988199000     -0.260578000      2.486139000
H        1.768654000     -1.007974000      2.442434000
C        0.301014000      0.001804000      3.661933000
H        0.557186000     -0.566804000      4.548299000
C       -0.749641000      0.930812000      3.664713000
C       -0.989632000      1.596373000      2.459742000
H       -1.796129000      2.310392000      2.385560000
C       -0.253442000      1.293212000      1.308225000
C       -0.531546000      1.942341000      0.000900000
C       -1.337434000      3.076716000     -0.129884000
H       -1.768440000      3.531876000      0.752353000
C       -1.549846000      3.663678000     -1.386137000
C       -0.983143000      3.002142000     -2.481052000
H       -1.119570000      3.355267000     -3.495367000
C       -0.192588000      1.871530000     -2.270748000
H        0.264654000      1.349827000     -3.104127000
C       -1.612177000      1.126618000      4.916059000
C       -0.712846000      1.510241000      6.114525000
H        0.030657000      0.737861000      6.332236000
H       -1.325295000      1.643181000      7.013045000
H       -0.180837000      2.448203000      5.921390000
C       -2.334944000     -0.211560000      5.213014000
H       -2.973091000     -0.509546000      4.375167000
H       -2.962597000     -0.107280000      6.105217000
H       -1.627762000     -1.027468000      5.386818000
C       -2.673298000      2.227198000      4.728955000
H       -2.216653000      3.199685000      4.512805000
H       -3.257549000      2.332078000      5.648631000
H       -3.371815000      1.984838000      3.921437000
C       -2.295232000      5.001534000     -1.504188000
C       -1.472602000      6.075607000     -0.748805000
H       -1.372537000      5.834929000      0.314187000
H       -1.966609000      7.050351000     -0.829292000
H       -0.464863000      6.164764000     -1.167182000
C       -3.702512000      4.898302000     -0.876521000
H       -4.319897000      4.183140000     -1.425477000
H       -4.194666000      5.876664000     -0.908056000
H       -3.667772000      4.572304000      0.166842000
C       -2.452599000      5.449759000     -2.969527000
H       -1.483546000      5.606921000     -3.454915000
H       -2.995965000      6.399497000     -3.004895000
H       -3.020715000      4.720331000     -3.556969000
C        3.166597000      3.183344000     -2.768690000
H        3.817149000      2.426712000     -3.218318000
H        3.441166000      4.161711000     -3.182355000
H        2.138952000      2.966546000     -3.069788000
C        5.086887000      3.902012000     -0.485078000
H        5.246964000      3.932620000      0.598256000
H        5.208822000      4.918537000     -0.879146000
H        5.867903000      3.270173000     -0.921901000
C        2.068486000      4.351190000     -0.116891000
H        1.064625000      4.121179000     -0.477393000
H        2.286297000      5.396262000     -0.368603000
H        2.067348000      4.259823000      0.974846000
C        3.320934000      1.539322000     -0.144787000
C        2.311987000     -0.470883000     -2.429785000
H        2.201326000      0.556599000     -2.807668000
H        3.390247000     -0.633623000     -2.294948000
C       -0.074262000     -1.311827000     -4.226567000
H       -0.697671000     -1.244818000     -3.331313000
H       -0.487385000     -2.097835000     -4.869226000
H       -0.148262000     -0.364500000     -4.777225000
C        2.761840000     -1.475610000     -5.343858000
H        2.686404000     -0.456797000     -5.744217000
H        2.423633000     -2.168621000     -6.125319000
H        3.822518000     -1.678716000     -5.150807000
C        1.944214000     -3.451703000     -3.160534000
H        3.011579000     -3.688490000     -3.068105000
H        1.498406000     -4.175400000     -3.853587000
H        1.497260000     -3.581935000     -2.170863000
C       -0.529619000     -3.068583000      1.891526000
H        0.375165000     -2.815824000      1.347573000
C       -0.445039000     -3.712110000      3.130585000
H        0.528851000     -3.971134000      3.539845000
C       -1.609046000     -4.023767000      3.838907000
H       -1.547956000     -4.522937000      4.802694000
C       -2.856814000     -3.700244000      3.293169000
H       -3.767701000     -3.948712000      3.832178000
C       -2.931778000     -3.062329000      2.051716000
H       -3.911757000     -2.826681000      1.641897000
C       -1.770728000     -2.722305000      1.330733000
C       -3.048334000     -0.413833000     -0.230569000
C       -3.548825000      0.070068000      0.990371000
H       -3.214566000     -0.379013000      1.920715000
C       -4.476596000      1.115699000      1.038731000
H       -4.860668000      1.458818000      1.996714000
C       -4.921692000      1.707829000     -0.145281000
H       -5.651311000      2.512028000     -0.112193000
C       -4.421475000      1.259485000     -1.372452000
H       -4.755799000      1.720287000     -2.298675000
C       -3.498790000      0.212167000     -1.409590000
H       -3.131706000     -0.134780000     -2.373005000
C       -2.555452000     -3.059556000     -1.633162000
C       -3.941263000     -3.201343000     -1.830277000
H       -4.633706000     -2.575478000     -1.271471000
C       -4.452355000     -4.124319000     -2.748246000
H       -5.526902000     -4.213999000     -2.887032000
C       -3.580321000     -4.926278000     -3.491640000
H       -3.974354000     -5.641755000     -4.208756000
C       -2.199176000     -4.799026000     -3.311114000
H       -1.513803000     -5.413518000     -3.889380000
C       -1.697169000     -3.875498000     -2.390765000
H       -0.624736000     -3.774031000     -2.269020000
C        2.234359000     -1.917915000      0.007479000
C        3.840538000      0.621145000      0.484907000
C        4.609712000     -0.324034000      1.231232000
C        5.537604000     -1.153703000      0.571656000
C        4.500224000     -0.396763000      2.633499000
C        6.327371000     -2.040687000      1.299688000
H        5.609935000     -1.104714000     -0.509794000
C        5.287655000     -1.295282000      3.354213000
H        3.799755000      0.255585000      3.144710000
C        6.203986000     -2.119032000      2.691866000
H        7.034943000     -2.679891000      0.779577000
H        5.192266000     -1.346472000      4.435281000
H        6.816785000     -2.816527000      3.255313000
C        2.956608000     -3.144846000      0.412720000
H        3.770909000     -3.383017000     -0.286760000
H        3.408043000     -3.046518000      1.411515000
H        2.280602000     -4.013626000      0.434694000
110
V4,Gsolv=-3682.496879
V       -0.114876000     -0.721182000      0.277543000
Si      -0.168395000     -0.201451000      3.750861000
Si       3.002092000      0.405202000     -0.084900000
O        1.473379000     -0.071026000     -0.442846000
N       -1.152206000      1.087998000     -0.282120000
N       -2.226149000     -1.202890000      0.200150000
C       -2.686762000     -2.436537000      0.470718000
H       -1.923283000     -3.168751000      0.708566000
C       -4.037970000     -2.748560000      0.449222000
H       -4.336455000     -3.765144000      0.679393000
C       -4.991954000     -1.763207000      0.134346000
C       -4.493261000     -0.489882000     -0.150422000
H       -5.166704000      0.317586000     -0.401943000
C       -3.115884000     -0.238676000     -0.113665000
C       -2.503580000      1.074387000     -0.390114000
C       -3.218063000      2.225042000     -0.726002000
H       -4.297069000      2.172150000     -0.801958000
C       -2.560325000      3.441200000     -0.961356000
C       -1.163367000      3.421558000     -0.848702000
H       -0.558491000      4.304682000     -1.009008000
C       -0.506960000      2.240734000     -0.515659000
H        0.569037000      2.201337000     -0.428484000
C       -6.487025000     -2.105070000      0.113931000
C       -6.908619000     -2.610528000      1.515200000
H       -6.353966000     -3.506576000      1.809076000
H       -7.974987000     -2.862067000      1.517211000
H       -6.736175000     -1.842339000      2.276536000
C       -6.736154000     -3.217175000     -0.933857000
H       -6.440596000     -2.885171000     -1.934838000
H       -7.800400000     -3.476400000     -0.958812000
H       -6.176017000     -4.127926000     -0.702326000
C       -7.361093000     -0.889494000     -0.248182000
H       -7.246760000     -0.075788000      0.476544000
H       -8.415313000     -1.184084000     -0.248007000
H       -7.127954000     -0.503326000     -1.246704000
C       -3.362809000      4.698707000     -1.319113000
C       -4.351031000      5.013594000     -0.169791000
H       -5.059651000      4.196032000     -0.004500000
H       -4.929372000      5.912822000     -0.409055000
H       -3.815433000      5.190375000      0.768866000
C       -4.153122000      4.442584000     -2.625294000
H       -3.475130000      4.211298000     -3.453758000
H       -4.730829000      5.333684000     -2.894596000
H       -4.855232000      3.609434000     -2.521166000
C       -2.453966000      5.924316000     -1.530271000
H       -1.884739000      6.167960000     -0.626999000
H       -3.067431000      6.795791000     -1.780420000
H       -1.747622000      5.769729000     -2.352861000
C       -0.043429000     -1.877111000      4.627149000
H       -0.836074000     -2.553423000      4.287745000
H       -0.127533000     -1.764312000      5.715398000
H        0.919657000     -2.347752000      4.404869000
C       -1.842146000      0.598720000      4.169595000
H       -1.942319000      1.568187000      3.667377000
H       -1.950331000      0.760989000      5.249429000
H       -2.668862000     -0.039111000      3.835384000
C        1.227085000      0.925956000      4.359110000
H        2.201893000      0.536787000      4.047098000
H        1.222804000      1.002739000      5.453693000
H        1.113509000      1.936421000      3.949895000
C       -0.102614000     -0.441571000      1.919178000
C        2.698551000      2.932623000      1.256434000
H        2.558806000      2.336222000      2.153227000
C        2.528576000      4.318547000      1.326401000
H        2.271137000      4.785637000      2.273643000
C        2.687597000      5.101557000      0.177827000
H        2.558174000      6.179657000      0.229078000
C        3.021601000      4.490594000     -1.035701000
H        3.153494000      5.093341000     -1.930905000
C        3.189743000      3.102987000     -1.096616000
H        3.443405000      2.641652000     -2.048182000
C        3.029085000      2.294726000      0.045054000
C        3.607562000     -0.342592000      1.535273000
C        4.596886000      0.283157000      2.315530000
H        5.003220000      1.243413000      2.005306000
C        5.062317000     -0.295275000      3.500747000
H        5.819077000      0.212983000      4.092799000
C        4.547358000     -1.524157000      3.924542000
H        4.902314000     -1.975896000      4.847189000
C        3.571101000     -2.167066000      3.156671000
H        3.166375000     -3.122578000      3.480192000
C        3.104239000     -1.581862000      1.976509000
H        2.326328000     -2.084625000      1.409135000
C        4.099032000     -0.150269000     -1.513721000
C        5.335524000      0.452957000     -1.807567000
H        5.677679000      1.301194000     -1.217869000
C        6.138865000     -0.013617000     -2.852797000
H        7.089616000      0.469392000     -3.064167000
C        5.718611000     -1.101975000     -3.625347000
H        6.342535000     -1.467080000     -4.437126000
C        4.495278000     -1.719370000     -3.345514000
H        4.160943000     -2.570521000     -3.933008000
C        3.696534000     -1.245545000     -2.300636000
H        2.751013000     -1.735894000     -2.091205000
O        0.247835000     -2.602822000      0.176906000
C        0.522483000     -3.209412000     -0.984143000
C        1.147735000     -4.467121000     -0.996180000
C        0.218129000     -2.610465000     -2.232527000
C        1.479953000     -5.097285000     -2.198348000
H        1.389482000     -4.914914000     -0.036940000
C        0.546788000     -3.237132000     -3.432602000
C        1.184672000     -4.484930000     -3.418764000
H        1.980234000     -6.061452000     -2.178852000
H        0.319027000     -2.755896000     -4.377783000
H        1.446133000     -4.965540000     -4.356688000
O       -0.417616000     -1.381509000     -2.155122000
C       -0.111555000     -0.421406000     -3.170549000
H       -0.573100000     -0.697639000     -4.125626000
H       -0.531892000      0.523378000     -2.825784000
H        0.972242000     -0.318823000     -3.282722000
127
V4-TSV4-IIa,Gsolv=-4030.186724
V        0.162585000     -1.062639000      0.042945000
Si       1.592076000     -4.196140000     -0.548303000
Si       3.129650000      0.399340000     -0.044267000
O        1.519714000      0.201402000      0.170767000
N       -1.940879000     -1.662559000      0.454018000
N       -1.214488000      0.868360000      0.266922000
C       -0.743433000      2.109267000      0.129814000
H        0.335232000      2.184432000      0.101261000
C       -1.577263000      3.212102000      0.002130000
H       -1.130391000      4.193729000     -0.109374000
C       -2.970066000      3.039370000     -0.002288000
C       -3.442800000      1.732849000      0.157932000
H       -4.504783000      1.534937000      0.148276000
C       -2.538225000      0.672431000      0.291437000
C       -2.945742000     -0.749299000      0.432940000
C       -4.282269000     -1.143642000      0.508936000
H       -5.053644000     -0.385093000      0.488384000
C       -4.643094000     -2.495146000      0.580166000
C       -3.588446000     -3.415695000      0.584121000
H       -3.759498000     -4.483750000      0.627403000
C       -2.274207000     -2.959617000      0.521284000
H       -1.439494000     -3.647797000      0.501977000
C       -3.897335000      4.243847000     -0.204294000
C       -3.579027000      4.885127000     -1.577368000
H       -2.547910000      5.248136000     -1.624808000
H       -4.243764000      5.737445000     -1.757647000
H       -3.716155000      4.157680000     -2.383896000
C       -3.648255000      5.272687000      0.924106000
H       -3.866189000      4.836042000      1.904930000
H       -4.294880000      6.146483000      0.786085000
H       -2.611230000      5.620960000      0.935531000
C       -5.386041000      3.849344000     -0.187267000
H       -5.626288000      3.143896000     -0.990024000
H       -6.003106000      4.741430000     -0.335431000
H       -5.677543000      3.402482000      0.769979000
C       -6.122456000     -2.897263000      0.622708000
C       -6.811714000     -2.399032000     -0.671473000
H       -6.754692000     -1.310820000     -0.771127000
H       -7.870499000     -2.680403000     -0.663386000
H       -6.345728000     -2.842060000     -1.557868000
C       -6.795038000     -2.242906000      1.853529000
H       -6.317842000     -2.573195000      2.782373000
H       -7.853220000     -2.523432000      1.894024000
H       -6.742077000     -1.150516000      1.816492000
C       -6.306755000     -4.423271000      0.719033000
H       -5.880711000     -4.939851000     -0.147601000
H       -7.374637000     -4.661519000      0.751931000
H       -5.848451000     -4.831302000      1.626420000
C        1.121862000     -4.418670000     -2.368203000
H        1.504258000     -5.366742000     -2.766733000
H        1.532524000     -3.598317000     -2.962858000
H        0.033006000     -4.400654000     -2.488287000
C        0.841555000     -5.654824000      0.427381000
H        1.126542000     -5.636841000      1.484860000
H        1.200915000     -6.601628000      0.004579000
H       -0.253836000     -5.668077000      0.371329000
C        3.471229000     -4.279056000     -0.343759000
H        3.958388000     -3.510976000     -0.951063000
H        3.851544000     -5.259332000     -0.657931000
H        3.771656000     -4.117919000      0.697996000
C        0.896003000     -2.564491000     -0.007199000
C        3.700087000     -1.252230000      2.190153000
H        2.985310000     -1.916773000      1.712000000
C        4.277131000     -1.610076000      3.409638000
H        4.021375000     -2.558965000      3.875187000
C        5.181441000     -0.744122000      4.036503000
H        5.629888000     -1.018651000      4.987757000
C        5.503784000      0.475952000      3.435234000
H        6.203896000      1.152716000      3.918598000
C        4.921104000      0.828217000      2.211599000
H        5.171481000      1.785205000      1.759109000
C        4.010488000     -0.027066000      1.568019000
C        3.803769000     -0.644083000     -1.454049000
C        5.146172000     -1.062580000     -1.479916000
H        5.797532000     -0.838175000     -0.637608000
C        5.658085000     -1.784250000     -2.563248000
H        6.695861000     -2.107633000     -2.560233000
C        4.827145000     -2.099430000     -3.643157000
H        5.218025000     -2.666109000     -4.484355000
C        3.489295000     -1.690139000     -3.633005000
H        2.838111000     -1.939087000     -4.467048000
C        2.980594000     -0.969252000     -2.548795000
H        1.935267000     -0.673983000     -2.543448000
C        3.452002000      2.218549000     -0.469444000
C        4.271361000      2.595393000     -1.549247000
H        4.758252000      1.828037000     -2.145512000
C        4.458102000      3.940973000     -1.887241000
H        5.092384000      4.204459000     -2.729780000
C        3.822981000      4.943970000     -1.149024000
H        3.961726000      5.989047000     -1.413256000
C        3.009506000      4.592716000     -0.065713000
H        2.514553000      5.365249000      0.518219000
C        2.833191000      3.247038000      0.266795000
H        2.195824000      2.995386000      1.108558000
C        0.065091000     -0.533538000      2.817522000
C        0.244635000     -1.738049000      2.737123000
O       -0.356060000     -1.046961000     -1.794863000
C       -1.238599000     -0.301079000     -2.458335000
C       -0.918715000      1.014270000     -2.902472000
C       -2.514099000     -0.806393000     -2.758226000
C       -1.871136000      1.779209000     -3.579290000
C       -3.466180000     -0.037050000     -3.436443000
H       -2.738521000     -1.815976000     -2.427075000
C       -3.148363000      1.258459000     -3.842068000
H       -1.631282000      2.785417000     -3.903754000
H       -4.447235000     -0.454459000     -3.647828000
H       -3.875104000      1.866926000     -4.373053000
O        0.341462000      1.440081000     -2.587967000
C        0.722607000      2.758366000     -2.953489000
H        0.066549000      3.505075000     -2.484736000
H        1.739191000      2.890083000     -2.584316000
H        0.703611000      2.893113000     -4.043335000
C       -0.076140000      0.857532000      3.119876000
C        1.065726000      1.675311000      3.203828000
C       -1.344839000      1.417264000      3.364222000
C        0.933026000      3.028227000      3.518505000
C       -1.468989000      2.771947000      3.665550000
C       -0.331252000      3.583350000      3.742240000
H        2.041248000      1.241128000      3.014840000
H       -2.224698000      0.785978000      3.294451000
H        1.821363000      3.650312000      3.583625000
H       -2.454112000      3.196653000      3.836175000
H       -0.429913000      4.639261000      3.977759000
C        0.463085000     -3.155251000      3.023761000
H       -0.267136000     -3.786874000      2.513569000
H        1.455316000     -3.465813000      2.687149000
H        0.383281000     -3.327464000      4.104287000
127
V4-IIa,Gsolv=-4030.227282
V       -0.055527000     -0.774049000     -0.333097000
Si      -1.249328000     -3.691091000     -1.794746000
Si      -3.072616000      0.823451000     -0.219551000
O       -1.506724000      0.371894000     -0.188320000
N        2.055664000     -1.523270000     -0.093354000
N        1.250345000      0.901417000      0.611965000
C        0.769608000      2.120897000      0.878765000
H       -0.310841000      2.199366000      0.890289000
C        1.587432000      3.224175000      1.088627000
H        1.124238000      4.181822000      1.299026000
C        2.981413000      3.093901000      0.987789000
C        3.466137000      1.813536000      0.705101000
H        4.527634000      1.648907000      0.587883000
C        2.583282000      0.740336000      0.533159000
C        3.031407000     -0.642380000      0.237831000
C        4.367008000     -1.040531000      0.324468000
H        5.116226000     -0.310898000      0.603909000
C        4.749668000     -2.365847000      0.074980000
C        3.717685000     -3.256220000     -0.243803000
H        3.905658000     -4.304532000     -0.438069000
C        2.403610000     -2.797455000     -0.307656000
H        1.587583000     -3.467234000     -0.544903000
C        3.892231000      4.316635000      1.154430000
C        3.679297000      4.919082000      2.563828000
H        2.642689000      5.232204000      2.720108000
H        4.318035000      5.799635000      2.695384000
H        3.932700000      4.192000000      3.342928000
C        3.522335000      5.366004000      0.077783000
H        3.646402000      4.950223000     -0.926842000
H        4.168548000      6.245616000      0.175324000
H        2.485091000      5.700069000      0.176765000
C        5.382736000      3.962884000      0.993267000
H        5.712268000      3.236099000      1.744301000
H        5.988490000      4.865687000      1.121453000
H        5.597802000      3.559686000     -0.002316000
C        6.225133000     -2.774735000      0.172310000
C        6.735085000     -2.498053000      1.607585000
H        6.659573000     -1.438478000      1.870778000
H        7.787974000     -2.788662000      1.693087000
H        6.160734000     -3.070210000      2.343787000
C        7.048326000     -1.940922000     -0.839454000
H        6.701591000     -2.115175000     -1.863592000
H        8.105876000     -2.221575000     -0.783396000
H        6.976927000     -0.867630000     -0.638016000
C        6.435018000     -4.268075000     -0.140824000
H        5.898593000     -4.910786000      0.565386000
H        7.499562000     -4.511741000     -0.065417000
H        6.109353000     -4.519991000     -1.155816000
C       -1.578753000     -4.392286000     -0.072388000
H       -0.639184000     -4.726587000      0.384011000
H       -2.258734000     -5.251306000     -0.113678000
H       -2.002206000     -3.635602000      0.591717000
C       -0.078386000     -4.894670000     -2.695236000
H        0.176213000     -4.533453000     -3.698135000
H       -0.557791000     -5.875671000     -2.806519000
H        0.858849000     -5.045744000     -2.146968000
C       -2.815093000     -3.544344000     -2.847213000
H       -3.458438000     -2.731542000     -2.502051000
H       -3.396258000     -4.473749000     -2.812002000
H       -2.550754000     -3.353162000     -3.893696000
C       -0.443306000     -2.033495000     -1.596325000
C       -2.433639000      2.039947000     -2.693718000
H       -1.746015000      1.202272000     -2.778032000
C       -2.490796000      2.986431000     -3.719890000
H       -1.857820000      2.873205000     -4.596240000
C       -3.352479000      4.083251000     -3.610811000
H       -3.399304000      4.822234000     -4.406479000
C       -4.147652000      4.228949000     -2.469588000
H       -4.812919000      5.083602000     -2.375475000
C       -4.081627000      3.279150000     -1.444002000
H       -4.693925000      3.419154000     -0.556505000
C       -3.229083000      2.165355000     -1.537557000
C       -4.238206000     -0.597258000     -0.634491000
C       -5.245874000     -0.509852000     -1.610495000
H       -5.341097000      0.394375000     -2.207507000
C       -6.130270000     -1.572815000     -1.831356000
H       -6.901801000     -1.487655000     -2.592360000
C       -6.017296000     -2.744525000     -1.077444000
H       -6.700322000     -3.572024000     -1.250665000
C       -5.010143000     -2.854310000     -0.112040000
H       -4.900048000     -3.771770000      0.460601000
C       -4.131255000     -1.791279000      0.103747000
H       -3.343173000     -1.884800000      0.844050000
C       -3.532922000      1.465806000      1.496100000
C       -4.841188000      1.870067000      1.822014000
H       -5.629949000      1.806890000      1.074646000
C       -5.161471000      2.331085000      3.102792000
H       -6.179018000      2.638418000      3.330542000
C       -4.173940000      2.387008000      4.092889000
H       -4.420732000      2.742208000      5.090078000
C       -2.873158000      1.967659000      3.796552000
H       -2.104777000      1.974813000      4.565165000
C       -2.562453000      1.511489000      2.512238000
H       -1.562002000      1.145840000      2.308294000
C        0.750170000     -0.024545000     -1.993683000
C        0.104888000     -1.088706000     -2.568996000
O       -0.284695000     -1.480832000      1.363791000
C       -0.115569000     -1.357000000      2.677924000
C       -1.253670000     -1.440442000      3.530405000
C        1.142303000     -1.149158000      3.262764000
C       -1.104367000     -1.288477000      4.911233000
C        1.285510000     -1.001349000      4.646330000
H        2.004747000     -1.102256000      2.610560000
C        0.162687000     -1.066612000      5.470073000
H       -1.970745000     -1.336790000      5.560453000
H        2.271423000     -0.835506000      5.071723000
H        0.258567000     -0.949872000      6.545656000
O       -2.445056000     -1.662991000      2.902939000
C       -3.640021000     -1.629007000      3.676228000
H       -3.760328000     -0.659875000      4.174090000
H       -4.455452000     -1.767715000      2.965161000
H       -3.657785000     -2.438558000      4.418065000
C        1.520427000      1.069381000     -2.538880000
C        1.125133000      2.411484000     -2.346720000
C        2.739417000      0.827806000     -3.212120000
C        1.911185000      3.462763000     -2.814733000
C        3.530244000      1.883800000     -3.667833000
C        3.122003000      3.208098000     -3.470263000
H        0.187571000      2.612249000     -1.841024000
H        3.061461000     -0.200127000     -3.356440000
H        1.578856000      4.486461000     -2.663650000
H        4.466034000      1.673644000     -4.179755000
H        3.735585000      4.030035000     -3.828870000
C       -0.177688000     -1.220716000     -4.055869000
H       -1.259370000     -1.196833000     -4.230806000
H        0.292712000     -0.411339000     -4.620831000
H        0.192849000     -2.180852000     -4.432299000
83
V4-IIIa,Gsolv=-3220.396242
V        0.849201000     -0.794748000     -0.522396000
Si       2.972936000     -0.714804000      2.220768000
Si      -1.548047000      1.379710000      0.011108000
O       -0.072620000      0.732160000     -0.389024000
C        3.010255000      1.167492000      2.090823000
H        3.135734000      1.456139000      1.042601000
H        3.832049000      1.596866000      2.675382000
H        2.070884000      1.606965000      2.444131000
C        4.633288000     -1.442265000      1.695316000
H        4.616699000     -2.537642000      1.728740000
H        5.440630000     -1.095263000      2.351731000
H        4.871892000     -1.144213000      0.668395000
C        2.538401000     -1.233560000      3.990673000
H        1.546473000     -0.863325000      4.274282000
H        3.264585000     -0.816785000      4.699023000
H        2.541088000     -2.322094000      4.111798000
C        1.668624000     -1.259758000      1.015058000
C       -1.312889000      0.002895000      2.498588000
H       -0.257261000      0.242091000      2.403321000
C       -1.747936000     -0.724928000      3.607984000
H       -1.036312000     -1.028670000      4.371855000
C       -3.101388000     -1.059142000      3.737169000
H       -3.443906000     -1.626413000      4.598435000
C       -4.009007000     -0.656992000      2.753567000
H       -5.060920000     -0.914151000      2.845627000
C       -3.563912000      0.068191000      1.642825000
H       -4.281432000      0.354867000      0.878645000
C       -2.208860000      0.408498000      1.490464000
C       -1.195691000      3.160982000      0.492803000
C       -2.215333000      4.095474000      0.750421000
H       -3.258506000      3.805510000      0.641757000
C       -1.913225000      5.401530000      1.146307000
H       -2.714916000      6.110051000      1.337193000
C       -0.579172000      5.795537000      1.298023000
H       -0.343032000      6.810161000      1.607415000
C        0.447590000      4.878504000      1.053063000
H        1.485664000      5.177558000      1.175649000
C        0.139445000      3.574858000      0.652909000
H        0.936295000      2.862189000      0.462760000
C       -2.756622000      1.250820000     -1.419650000
C       -3.105735000      2.360627000     -2.210450000
H       -2.699822000      3.340958000     -1.974157000
C       -3.966308000      2.225223000     -3.304771000
H       -4.223590000      3.095504000     -3.902779000
C       -4.490865000      0.971057000     -3.631008000
H       -5.157763000      0.864167000     -4.482457000
C       -4.151863000     -0.146153000     -2.860087000
H       -4.549255000     -1.126620000     -3.107889000
C       -3.296296000     -0.004451000     -1.765631000
H       -3.046842000     -0.884701000     -1.180251000
C        0.672270000     -2.290954000      0.885273000
C       -0.203336000     -2.257437000     -0.247018000
C        0.549217000     -3.372057000      1.941987000
H        0.079386000     -2.941005000      2.832066000
H       -0.063145000     -4.204682000      1.591291000
H        1.539738000     -3.736649000      2.224242000
C       -1.435251000     -2.981321000     -0.503417000
C       -1.720808000     -3.436965000     -1.806238000
C       -2.415367000     -3.138306000      0.498927000
C       -2.941510000     -4.047417000     -2.092909000
H       -0.979097000     -3.290998000     -2.585784000
C       -3.637339000     -3.743539000      0.204556000
H       -2.234225000     -2.739942000      1.491708000
C       -3.905013000     -4.203922000     -1.089197000
H       -3.145991000     -4.393043000     -3.102440000
H       -4.387300000     -3.839203000      0.984734000
H       -4.859207000     -4.670770000     -1.316268000
O        1.935590000     -0.890046000     -1.980264000
C        3.273473000     -0.670760000     -2.008048000
C        3.797499000      0.623853000     -1.766987000
C        4.151083000     -1.720616000     -2.288266000
C        5.178477000      0.833419000     -1.810817000
C        5.533159000     -1.507304000     -2.331736000
H        3.723233000     -2.702187000     -2.466626000
C        6.044903000     -0.232136000     -2.092624000
H        5.587454000      1.819391000     -1.621872000
H        6.200766000     -2.335509000     -2.549538000
H        7.115724000     -0.054350000     -2.121364000
O        2.868610000      1.584309000     -1.474983000
C        3.286157000      2.942962000     -1.428617000
H        3.784046000      3.235645000     -2.361854000
H        2.375523000      3.529028000     -1.300015000
H        3.961278000      3.128617000     -0.582058000
127
V4-TSV4-IIb,Gsolv=-4030.179956
V        0.184724000      0.585587000     -0.043293000
Si       1.667488000      3.141225000      1.837280000
Si       3.083881000     -0.945259000     -0.232187000
O        1.537622000     -0.569288000     -0.621306000
N       -1.917797000      1.348109000     -0.083081000
N       -1.303843000     -1.071530000     -0.992967000
C       -0.900307000     -2.301653000     -1.322221000
H        0.174166000     -2.430969000     -1.380813000
C       -1.787806000     -3.351935000     -1.525201000
H       -1.392578000     -4.327209000     -1.787340000
C       -3.166265000     -3.147278000     -1.347983000
C       -3.568383000     -1.854441000     -1.000175000
H       -4.610954000     -1.642676000     -0.814067000
C       -2.614869000     -0.840581000     -0.835359000
C       -2.959090000      0.541371000     -0.409523000
C       -4.278443000      0.985482000     -0.305782000
H       -5.080473000      0.317124000     -0.590324000
C       -4.582578000      2.263221000      0.181515000
C       -3.490772000      3.064473000      0.533897000
H       -3.614285000      4.066469000      0.924596000
C       -2.195938000      2.574774000      0.380825000
H       -1.335724000      3.176518000      0.638413000
C       -4.150364000     -4.314365000     -1.502115000
C       -3.781445000     -5.417136000     -0.480057000
H       -2.770247000     -5.801564000     -0.644981000
H       -4.478141000     -6.258192000     -0.568912000
H       -3.831285000     -5.027314000      0.540911000
C       -4.046278000     -4.880365000     -2.938386000
H       -4.302505000     -4.115808000     -3.679997000
H       -4.737519000     -5.721649000     -3.061326000
H       -3.037638000     -5.241518000     -3.160900000
C       -5.608722000     -3.889135000     -1.246952000
H       -5.745511000     -3.507841000     -0.229356000
H       -6.268420000     -4.754430000     -1.367839000
H       -5.938906000     -3.121772000     -1.956163000
C       -6.043703000      2.706675000      0.325521000
C       -6.758988000      1.753492000      1.314373000
H       -6.748268000      0.717585000      0.962013000
H       -7.804925000      2.056105000      1.436055000
H       -6.277885000      1.778258000      2.297768000
C       -6.738581000      2.637704000     -1.055596000
H       -6.244689000      3.298897000     -1.775748000
H       -7.784075000      2.951982000     -0.964108000
H       -6.730862000      1.624068000     -1.467811000
C       -6.162848000      4.145866000      0.860875000
H       -5.716704000      4.247760000      1.855799000
H       -7.219522000      4.419490000      0.943786000
H       -5.685011000      4.869114000      0.191153000
C        1.668145000      2.338935000      3.547546000
H        1.866093000      3.083476000      4.329216000
H        2.432017000      1.559977000      3.607936000
H        0.699951000      1.866587000      3.745369000
C        0.587785000      4.707593000      1.914527000
H        0.378004000      5.116353000      0.921328000
H        1.089680000      5.488677000      2.499743000
H       -0.367100000      4.490132000      2.408848000
C        3.441507000      3.624625000      1.371889000
H        4.037656000      2.727169000      1.178266000
H        3.912159000      4.173745000      2.197282000
H        3.480000000      4.258916000      0.481031000
C        0.940180000      1.898187000      0.665126000
C        3.844917000      1.283582000     -1.833438000
H        2.841061000      1.624981000     -1.604314000
C        4.693350000      2.066329000     -2.621258000
H        4.349028000      3.021958000     -3.010031000
C        5.985483000      1.617450000     -2.914188000
H        6.648656000      2.223037000     -3.526460000
C        6.419518000      0.382764000     -2.419633000
H        7.420752000      0.026757000     -2.648893000
C        5.562868000     -0.396002000     -1.634526000
H        5.910163000     -1.359551000     -1.266746000
C        4.262855000      0.041335000     -1.324235000
C        3.527588000     -0.670971000      1.577799000
C        4.719825000     -0.034151000      1.965570000
H        5.379109000      0.384353000      1.208834000
C        5.078122000      0.073518000      3.314349000
H        6.001601000      0.575434000      3.591820000
C        4.246609000     -0.462447000      4.301695000
H        4.521268000     -0.380290000      5.350174000
C        3.049845000     -1.088737000      3.934994000
H        2.386456000     -1.485799000      4.699059000
C        2.692415000     -1.187084000      2.588638000
H        1.750477000     -1.651216000      2.317107000
C        3.307255000     -2.793116000     -0.594317000
C        3.954746000     -3.667001000      0.296964000
H        4.361460000     -3.277792000      1.226796000
C        4.067126000     -5.035536000      0.023180000
H        4.569385000     -5.689938000      0.731147000
C        3.525303000     -5.561339000     -1.153133000
H        3.605817000     -6.624198000     -1.365498000
C        2.883036000     -4.708981000     -2.059255000
H        2.466907000     -5.108170000     -2.981159000
C        2.782995000     -3.343644000     -1.779618000
H        2.287937000     -2.693855000     -2.498037000
C        0.173466000      1.146882000     -2.494449000
C        0.269014000      2.275596000     -2.024806000
C        0.317470000      3.702481000     -1.849429000
C       -0.862824000      4.463504000     -1.937777000
C        1.545617000      4.363509000     -1.664784000
C       -0.813600000      5.854573000     -1.828024000
H       -1.809797000      3.956779000     -2.090625000
C        1.588971000      5.752118000     -1.567401000
H        2.453918000      3.779942000     -1.582041000
C        0.410493000      6.503939000     -1.643574000
H       -1.732224000      6.431126000     -1.891060000
H        2.543454000      6.248364000     -1.417874000
H        0.447101000      7.585799000     -1.556275000
C        0.219950000      0.005968000     -3.412521000
H       -0.768365000     -0.439495000     -3.549410000
H        0.597227000      0.340568000     -4.385643000
H        0.890605000     -0.756456000     -3.009700000
O       -0.362945000     -0.243671000      1.600060000
C       -1.302755000     -1.095504000      1.981353000
C       -1.114434000     -2.507209000      1.891803000
C       -2.519523000     -0.632845000      2.515182000
C       -2.120717000     -3.383043000      2.300582000
C       -3.530550000     -1.513856000      2.912907000
H       -2.648531000      0.442368000      2.593582000
C       -3.335601000     -2.890296000      2.803287000
H       -1.972034000     -4.454289000      2.227053000
H       -4.461508000     -1.121171000      3.313718000
H       -4.107651000     -3.587103000      3.117297000
O        0.087841000     -2.899255000      1.366684000
C        0.351945000     -4.287089000      1.228070000
H       -0.390553000     -4.769139000      0.577289000
H        1.338063000     -4.359647000      0.769683000
H        0.359164000     -4.792416000      2.203163000
127
V4-IIb,Gsolv=-4030.216278
V        0.157921000     -0.642802000     -0.050865000
Si      -1.015294000     -3.803052000      0.838301000
Si      -2.706308000      1.215473000      0.033611000
O       -1.242405000      0.568274000     -0.268492000
N        2.295829000     -1.294308000      0.040263000
N        1.522146000      1.146225000     -0.666368000
C        1.040708000      2.323573000     -1.085299000
H       -0.022663000      2.465247000     -0.932369000
C        1.834386000      3.288343000     -1.692278000
H        1.375401000      4.222127000     -1.997572000
C        3.199917000      3.039118000     -1.910197000
C        3.681528000      1.799105000     -1.479771000
H        4.717667000      1.535794000     -1.638426000
C        2.825634000      0.879006000     -0.856551000
C        3.273608000     -0.448682000     -0.370493000
C        4.621687000     -0.805208000     -0.291405000
H        5.373447000     -0.094282000     -0.609635000
C        5.019647000     -2.048164000      0.220476000
C        3.990262000     -2.893836000      0.647117000
H        4.188724000     -3.870189000      1.070549000
C        2.664789000     -2.477284000      0.545100000
H        1.856179000     -3.109139000      0.881808000
C        4.082377000      4.089959000     -2.596454000
C        4.062458000      5.389962000     -1.756142000
H        3.051614000      5.796629000     -1.658675000
H        4.685737000      6.153955000     -2.233944000
H        4.452021000      5.210647000     -0.748333000
C        3.518148000      4.377745000     -4.009046000
H        3.514526000      3.469596000     -4.621308000
H        4.136150000      5.128885000     -4.513368000
H        2.494059000      4.760149000     -3.968195000
C        5.544102000      3.625889000     -2.740918000
H        6.007018000      3.430145000     -1.767283000
H        6.129617000      4.409843000     -3.231646000
H        5.625977000      2.721856000     -3.354485000
C        6.508352000     -2.406660000      0.311791000
C        7.217461000     -1.383781000      1.232705000
H        7.138509000     -0.362986000      0.845851000
H        8.282295000     -1.628466000      1.313813000
H        6.784701000     -1.397608000      2.238509000
C        7.133448000     -2.350373000     -1.103119000
H        6.642746000     -3.061209000     -1.776423000
H        8.197710000     -2.605346000     -1.052569000
H        7.051172000     -1.353342000     -1.546996000
C        6.729931000     -3.817972000      0.887481000
H        6.337876000     -3.907591000      1.906134000
H        7.802610000     -4.032613000      0.927122000
H        6.260948000     -4.588301000      0.265911000
C       -0.756853000     -3.370978000      2.658886000
H        0.292501000     -3.126298000      2.858953000
H       -1.043395000     -4.207877000      3.307142000
H       -1.339918000     -2.490535000      2.943177000
C        0.082975000     -5.293140000      0.385825000
H        0.032738000     -5.485747000     -0.692308000
H       -0.273707000     -6.192088000      0.904439000
H        1.136914000     -5.155427000      0.651216000
C       -2.792117000     -4.366305000      0.516612000
H       -3.512405000     -3.555475000      0.641999000
H       -3.053145000     -5.167952000      1.219658000
H       -2.894378000     -4.756872000     -0.500881000
C       -0.512398000     -2.330355000     -0.173911000
C       -3.023646000      1.230915000     -2.783989000
H       -2.413923000      0.333320000     -2.732658000
C       -3.480048000      1.678684000     -4.026387000
H       -3.228163000      1.124091000     -4.926754000
C       -4.260408000      2.837255000     -4.108177000
H       -4.617018000      3.188726000     -5.072952000
C       -4.577116000      3.543349000     -2.943250000
H       -5.177223000      4.448018000     -3.001321000
C       -4.118591000      3.087579000     -1.702115000
H       -4.363996000      3.656076000     -0.808155000
C       -3.339235000      1.922213000     -1.597537000
C       -3.930364000     -0.060890000      0.682111000
C       -5.199678000     -0.274832000      0.117477000
H       -5.499073000      0.289778000     -0.762758000
C       -6.085156000     -1.209917000      0.666734000
H       -7.062133000     -1.363499000      0.215275000
C       -5.712386000     -1.945581000      1.795742000
H       -6.397270000     -2.673254000      2.223087000
C       -4.448122000     -1.752327000      2.364326000
H       -4.143230000     -2.338280000      3.227828000
C       -3.565519000     -0.824353000      1.808033000
H       -2.579821000     -0.689683000      2.243199000
C       -2.505069000      2.558827000      1.344677000
C       -3.600224000      3.234978000      1.914012000
H       -4.613243000      2.979955000      1.608005000
C       -3.417147000      4.219028000      2.890635000
H       -4.277725000      4.729586000      3.315606000
C       -2.126387000      4.537027000      3.328719000
H       -1.981434000      5.296633000      4.092625000
C       -1.026455000      3.860348000      2.791985000
H       -0.022867000      4.073319000      3.150233000
C       -1.218902000      2.884377000      1.810160000
H       -0.363530000      2.338310000      1.427123000
C        0.348547000     -1.083897000     -1.992927000
C       -0.506252000     -2.084542000     -1.624037000
C       -1.573351000     -2.641531000     -2.511826000
C       -1.254401000     -3.347818000     -3.680500000
C       -2.922616000     -2.423336000     -2.191670000
C       -2.268223000     -3.831697000     -4.513512000
H       -0.210687000     -3.523695000     -3.927011000
C       -3.933378000     -2.895996000     -3.028757000
H       -3.171446000     -1.878988000     -1.286947000
C       -3.610435000     -3.604212000     -4.191954000
H       -2.009858000     -4.385519000     -5.412292000
H       -4.972021000     -2.710529000     -2.769018000
H       -4.397742000     -3.977061000     -4.841277000
C        0.538465000     -0.389287000     -3.293307000
H        1.606140000     -0.284249000     -3.529364000
H        0.055707000     -0.908873000     -4.130992000
H        0.129321000      0.628722000     -3.241768000
O        0.423220000     -0.271450000      1.745803000
C        0.967938000      0.301966000      2.810673000
C        0.126363000      0.632111000      3.911815000
C        2.332014000      0.622026000      2.893359000
C        0.659248000      1.272246000      5.032329000
C        2.860232000      1.259056000      4.021734000
H        2.968227000      0.372825000      2.053590000
C        2.025298000      1.585690000      5.089499000
H        0.016186000      1.537824000      5.863521000
H        3.919022000      1.500601000      4.057835000
H        2.422546000      2.084378000      5.968813000
O       -1.187117000      0.293790000      3.766706000
C       -2.135608000      0.846179000      4.673672000
H       -2.071788000      1.940434000      4.686354000
H       -3.114035000      0.547772000      4.294787000
H       -1.999943000      0.448345000      5.688308000
83
V4-IIIb,Gsolv=-3220.394188
V        0.532948000      0.609081000     -1.350039000
Si       2.349306000      1.239813000      1.633804000
Si      -1.740656000     -1.328358000      0.078765000
O       -0.943428000     -0.318096000     -0.959757000
C        1.891491000     -0.031532000      2.955582000
H        0.811541000     -0.204026000      2.985378000
H        2.202697000      0.323957000      3.945470000
H        2.394127000     -0.987644000      2.771055000
C        1.480016000      2.880476000      1.960844000
H        1.860654000      3.664055000      1.298541000
H        1.634146000      3.199187000      2.998756000
H        0.404277000      2.804275000      1.785344000
C        4.221630000      1.515855000      1.647550000
H        4.776842000      0.580448000      1.530019000
H        4.517698000      1.973296000      2.599864000
H        4.527157000      2.191629000      0.841123000
C        1.778074000      0.643949000     -0.046135000
C        0.300263000     -3.102720000      1.003557000
H        0.607759000     -2.267919000      1.627536000
C        1.041387000     -4.286395000      1.034412000
H        1.913935000     -4.364970000      1.678316000
C        0.656394000     -5.372256000      0.240608000
H        1.230412000     -6.294684000      0.263028000
C       -0.471661000     -5.267480000     -0.578771000
H       -0.776453000     -6.109141000     -1.195060000
C       -1.209232000     -4.079210000     -0.605431000
H       -2.085280000     -4.011410000     -1.246044000
C       -0.836957000     -2.975388000      0.182563000
C       -1.779728000     -0.541263000      1.787473000
C       -1.926763000     -1.303912000      2.960592000
H       -1.982588000     -2.388333000      2.897693000
C       -1.978389000     -0.693484000      4.217352000
H       -2.083252000     -1.301337000      5.112077000
C       -1.883590000      0.698006000      4.322711000
H       -1.916905000      1.174373000      5.298763000
C       -1.735542000      1.472540000      3.168119000
H       -1.646440000      2.552897000      3.243859000
C       -1.683171000      0.855813000      1.915590000
H       -1.554151000      1.460905000      1.023576000
C       -3.466349000     -1.534156000     -0.631897000
C       -4.412190000     -2.405004000     -0.060681000
H       -4.146180000     -3.001213000      0.810114000
C       -5.698790000     -2.522879000     -0.593494000
H       -6.415148000     -3.202020000     -0.138780000
C       -6.062916000     -1.765358000     -1.712319000
H       -7.062715000     -1.855404000     -2.128635000
C       -5.136129000     -0.894270000     -2.293447000
H       -5.413928000     -0.304879000     -3.163528000
C       -3.849378000     -0.780634000     -1.756991000
H       -3.131025000     -0.101018000     -2.208037000
C        2.428120000     -0.127992000     -1.101812000
C        1.745156000     -0.352614000     -2.326748000
C        3.776948000     -0.716399000     -0.856676000
C        4.907014000     -0.202114000     -1.503143000
C        3.909998000     -1.790990000      0.032840000
C        6.167946000     -0.745146000     -1.241575000
H        4.797022000      0.629904000     -2.192381000
C        5.170259000     -2.337900000      0.281856000
H        3.025725000     -2.194498000      0.514981000
C        6.303349000     -1.812011000     -0.347992000
H        7.043465000     -0.333032000     -1.735084000
H        5.266806000     -3.172918000      0.970085000
H        7.284039000     -2.232736000     -0.146166000
C        2.149031000     -1.205045000     -3.477296000
H        2.127864000     -0.628307000     -4.408919000
H        3.153519000     -1.625993000     -3.351432000
H        1.439727000     -2.033347000     -3.595350000
O        0.070828000      2.223737000     -2.037170000
C       -0.200715000      3.385235000     -1.393434000
C        0.764666000      4.390498000     -1.308140000
C       -1.480864000      3.599359000     -0.821348000
C        0.488452000      5.597399000     -0.657464000
H        1.734726000      4.196590000     -1.755550000
C       -1.749065000      4.804318000     -0.164099000
C       -0.765513000      5.800037000     -0.082460000
H        1.252159000      6.367104000     -0.597969000
H       -2.720520000      4.976566000      0.284616000
H       -0.991784000      6.729868000      0.430847000
O       -2.365133000      2.565379000     -0.951409000
C       -3.673284000      2.713246000     -0.409597000
H       -4.189416000      1.777795000     -0.628383000
H       -3.641761000      2.860950000      0.677682000
H       -4.205586000      3.550154000     -0.879975000


