2.225395847575E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2.084534121078E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.184162825430E+01 molecule benzene benzene false 2 false 0 1024 120.000000000 0.00000000000 1000 0 5 0 true false 0.300000000000 0.100000000000E-11 0 0.500000000000 false 0.100000000000E-03 true 0.100000000000E-03 false 0.100000000000E-02 true 0.100000000000E-02 false 0.100000000000E-03 false false diagon 0.190000000000E-02 false 0.00000000000 CG false 4 4 0.200000000000 0.200000000000 0.155574000000E-02 0.679773000000E-02 1 3.13315865736 1 0 0 0 1 0 0 0 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.177628298432E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.103087512590E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 6.266317314726E+00 11.776283 11.030875 6.266317 90.000000 90.000000 90.000000 108 11658 80 80 48 120.000000000 127.545509395 -283.756039 1613.953835 340.735980 771.608052 -127.548939 0.000000 -59.244222 0.000000 7.993392 0.000000 0.000000 -341.223486 0.000000 0.000000 0.000000 0.000000 0.000000 -1027.961967 -1021.633059 -1021.633059 -1027.9619670 1.9554125 6.8286195 -1021.6330592 -1021.6330592 -7.7200807 -1024.8133134 0.0928688 2.8159331 -1023.4604471 -1023.4604471 -5.8676888 -1023.9794558 0.0703907 0.5882480 -1023.8029769 -1023.8029769 -4.6583888 -1023.8458711 0.0174165 0.1273962 -1023.8297005 -1023.8297005 -4.5449365 -1023.8264682 0.0067535 0.1654726 -1023.8291982 -1023.8291982 -4.3905839 -1023.8313799 0.0032844 0.0223400 -1023.8309108 -1023.8309108 -4.4707655 -1023.8309400 0.0005880 0.0078744 -1023.8309418 -1023.8309418 -4.4566674 -1023.8309427 0.0001671 0.0001546 -1023.8309413 -1023.8309413 -4.4602187 -1023.8309413 0.0000041 0.0001053 -1023.8309413 -1023.8309413 -4.4602442 -1023.830941 -1023.830941 -357.609304 -4.460244 -1023.830941 7.664733261640E-01 2.244655526148E-03 4.035609278129E-04 3.863643867258E-01 -6.632516711855E-01 2.776050226627E-04 -3.851971892702E-01 -6.639515137001E-01 2.675281467767E-04 -7.668892217922E-01 1.236149925817E-03 2.696980299285E-04 -3.851076205793E-01 6.583940272763E-01 1.451291295459E-05 3.855491472701E-01 6.581351709436E-01 2.291795747169E-04 1.420510242240E-01 -1.064190798978E-03 -5.228376150101E-04 6.730663114000E-02 -1.226106477114E-01 -3.044296616368E-04 -6.821793001567E-02 -1.225633263225E-01 -2.288697368425E-04 -1.412458440219E-01 -1.357055996770E-03 -7.195901445551E-04 -6.873134251369E-02 1.223112867804E-01 1.716946215362E-03 6.692673020448E-02 1.220521537237E-01 1.719897043476E-03 -7.179024646270E-04 -1.042496153917E-02 3.123200715646E-03 0.766889221792 0.317805602740 0.766889221792 3.907492518178E-04 3.294907175068E-08 1.511877777846E-08 3.293609373456E-08 3.890868435972E-04 5.553891472417E-08 1.514164995616E-08 5.552574004984E-08 -2.550713136585E-06 1.177628298432E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.103087512590E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 6.266317314726E+00 11.776283 11.030875 6.266317 90.000000 90.000000 90.000000 108 11664 80 80 48 120.000000000 127.545509395 -536.0183208 5.1309351 55.0924848 -777.8159866 -777.8159899 -6.3202755 2097.4278563 8.7140015 149.5741213 70.5305294 70.5302670 1.9897565 -926.0681883 8.6079284 16.1956059 -863.0444709 -863.0444709 -4.6739848 -873.9240849 0.7842036 3.2240910 -871.1665023 -871.1680841 -3.4981291 -870.5223080 0.6815331 2.6360270 -871.3173673 -871.3180620 -3.3859933 -871.3770968 0.5817204 1.4291394 -871.6716825 -871.6873448 -3.1117084 -871.8769582 0.2582254 0.6409158 -871.8595099 -871.8803916 -3.0145277 -871.8219710 0.1430262 0.2957203 -871.8512465 -871.8947882 -2.9513560 -871.8706798 0.0536847 0.1574884 -871.8638252 -871.8990905 -2.9367314 -871.8566304 0.0629092 0.0875523 -871.8635556 -871.8997700 -2.9262798 -871.8615829 0.0639949 0.1225823 -871.8662773 -871.8994178 -2.9226245 -871.8671606 0.0358839 0.0157802 -871.8677667 -871.9017461 -2.9185433 -871.8672337 0.0020995 0.0079264 -871.8675050 -871.9017538 -2.9216668 -871.8676125 0.0013917 0.0019411 -871.8675604 -871.9017612 -2.9236233 -871.8675265 0.0002307 0.0012990 -871.8675434 -871.9017612 -2.9241577 -871.8675634 0.0003719 0.0005369 -871.8675535 -871.9017614 -2.9243419 -871.8675472 0.0000821 0.0002607 -871.8675504 -871.9017614 -2.9243749 -871.867550 -871.901761 -441.904626 -2.924375 -1.565375533021E+02 -2.696366683390E+01 2.324986140763E-04 1.853610906778E+02 1.770826119314E+02 2.356796577069E-03 5.939682447977E+00 6.523177972991E-01 1.814097506333E-04 7.901482610420E+00 -7.473100583564E-01 7.156610986941E-04 1.137320833301E+02 -2.302704038630E+02 3.019453127875E-03 -1.334594143228E+02 7.270570724052E+01 2.631931000688E-03 -9.823964402288E+00 1.226286576073E+00 4.058808223430E-04 2.905812822627E-01 5.469470666293E+00 -8.097420364786E-04 5.322558823045E-01 -5.375073231874E-01 5.759588880211E-04 -3.408443919455E-01 -6.099499963426E-01 -1.013183909787E-03 6.013257186088E-02 -3.477582077316E+00 -8.821562169407E-04 -1.366425802969E+01 5.518899360553E+00 -1.625384558603E-04 -8.725646060171E-03 4.887342001841E-02 7.251969260332E-03 230.270403863 70.8013751058 230.270403863 -1.774798824442E-02 -3.372924191929E-03 -1.953204694256E-07 -3.372906804095E-03 -3.809528541879E-02 -9.129812365100E-08 -1.953165179379E-07 -9.130000293208E-08 -1.967601292743E-06 1.177628298432E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.103087512590E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 6.266317314726E+00 11.776283 11.030875 6.266317 90.000000 90.000000 90.000000 108 11658 80 80 48 120.000000000 127.545509395 -500.7923115 2.5582693 47.5388528 -835.3113552 -835.3117651 -2.6319937 4818.5269286 3.8290346 148.4401518 812.6778622 812.6778601 -6.0898883 -1420.6304462 3.7715186 4.1159972 -1022.0030336 -1022.0030336 -5.5560416 -1024.2571923 0.0367985 2.2587114 -1023.3004462 -1023.3004462 -5.0816799 -1024.1314894 0.0265739 0.9489332 -1023.7781885 -1023.7781885 -4.6319934 -1023.8788100 0.0080182 0.2933333 -1023.8334207 -1023.8334207 -4.5383509 -1023.8479463 0.0049323 0.0660470 -1023.8418014 -1023.8418014 -4.4785475 -1023.8429334 0.0024392 0.0289716 -1023.8424092 -1023.8424092 -4.4596931 -1023.8425586 0.0007381 0.0042295 -1023.8424981 -1023.8424981 -4.4564944 -1023.8425023 0.0000948 0.0029063 -1023.8425003 -1023.8425003 -4.4566429 -1023.8425030 0.0001529 0.0009602 -1023.8425017 -1023.8425017 -4.4564563 -1023.8425019 0.0000334 0.0004521 -1023.8425018 -1023.8425018 -4.4564403 -1023.842502 -1023.842502 -357.951058 -4.456440 3.851684226271E-01 5.132157349709E-01 4.057826572436E-04 4.255769983213E-01 -5.943838602933E-01 2.875289530130E-04 -4.361243398779E-01 -6.125564563164E-01 3.338036659679E-04 -7.489573177949E-01 -3.919652266916E-02 3.891083625947E-04 -2.848963659993E-01 6.673464098896E-01 2.009544665614E-04 6.393628464818E-01 6.378228778266E-02 -2.734955136077E-04 1.328119373650E-01 2.700686505878E-02 -5.289802230080E-04 7.384546722471E-02 -1.182873132954E-01 -3.047741730775E-04 -6.394901468574E-02 -1.226722836489E-01 -5.015105744528E-05 -1.395958765225E-01 -6.526863789848E-03 -4.099422554687E-04 -6.768180222058E-02 1.206620306945E-01 1.221494203161E-03 9.316715917298E-02 9.578785586868E-02 1.093681321270E-03 8.728114091920E-03 -5.822115747813E-03 2.365010407204E-03 0.748957317795 0.294717707751 0.748957317795 3.554303894238E-04 4.066345613014E-05 8.974306656960E-10 4.066376051018E-05 3.045070926809E-04 5.914926472622E-08 8.918504728294E-10 5.914751097888E-08 -2.506948359082E-06 1.177628298432E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.103087512590E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 6.266317314726E+00 11.776283 11.030875 6.266317 90.000000 90.000000 90.000000 108 11658 80 80 48 120.000000000 127.545509395 -1023.8007686 0.0022220 0.0358603 -1023.8481853 -1023.8481853 -4.4507664 -1023.8468236 0.0018294 0.0899588 -1023.8478231 -1023.8478231 -4.4619570 -1023.8483853 0.0013193 0.0024722 -1023.8482654 -1023.8482654 -4.4545583 -1023.8482674 0.0000788 0.0010357 -1023.8482665 -1023.8482665 -4.4545595 -1023.8482669 0.0000633 0.0001594 -1023.8482667 -1023.8482667 -4.4542842 -1023.848267 -1023.848267 -358.131460 -4.454284 2.866120681894E-01 5.857761641032E-01 4.203916850159E-04 4.074430302044E-01 -5.444343639608E-01 2.758518404257E-04 -4.197299629319E-01 -5.647324161055E-01 3.662809935244E-04 -6.995953110562E-01 -4.401630336514E-02 2.268907856323E-04 -2.489307297645E-01 6.281452118749E-01 2.848025834549E-04 6.518914208013E-01 -5.803061943007E-02 -2.590274591560E-04 1.239393539272E-01 3.036047663500E-02 -4.831619929100E-04 7.119750327291E-02 -1.107904616406E-01 -2.815244900876E-04 -5.886921228448E-02 -1.157592473927E-01 4.373247854963E-05 -1.314583208864E-01 -7.575256494107E-03 -3.045822835476E-04 -6.435567408107E-02 1.128605131141E-01 1.083347808680E-03 9.137086789650E-02 8.545950415158E-02 9.145810814950E-04 9.515033287142E-03 -2.736798510073E-03 2.287583031077E-03 0.699595311056 0.281829024796 0.699595311056 3.271271962124E-04 4.589678707763E-05 9.667079896637E-09 4.589671187655E-05 2.691642655075E-04 2.873536346781E-08 9.683167570975E-09 2.874027334198E-08 -2.460569229541E-06 1.177628298432E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.103087512590E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 6.266317314726E+00 11.776283 11.030875 6.266317 90.000000 90.000000 90.000000 108 11658 80 80 48 120.000000000 127.545509395 -1023.7788564 0.0035034 0.0561854 -1023.8554312 -1023.8554312 -4.4451705 -1023.8521095 0.0028443 0.1406075 -1023.8545456 -1023.8545456 -4.4630505 -1023.8559350 0.0020480 0.0039026 -1023.8556420 -1023.8556420 -4.4511907 -1023.8556471 0.0001264 0.0016546 -1023.8556448 -1023.8556448 -4.4511853 -1023.8556457 0.0001001 0.0002547 -1023.8556453 -1023.8556453 -4.4507489 -1023.8556453 0.0000097 0.0001375 -1023.8556453 -1023.8556453 -4.4507264 -1023.855645 -1023.855645 -358.420907 -4.450726 1.246657841426E-01 7.078998830357E-01 2.085351658060E-04 3.781041211171E-01 -4.657045249072E-01 3.986858836362E-04 -3.939925599715E-01 -4.902499193164E-01 3.146425951744E-04 -6.222779890623E-01 -5.297509138748E-02 2.416174768409E-04 -1.916536252345E-01 5.655900741837E-01 2.182055313229E-04 6.736414984975E-01 -2.591564204457E-01 -3.679288607062E-05 1.094079787300E-01 3.611546633524E-02 -3.920405828158E-04 6.668732547451E-02 -9.884975596207E-02 -2.578219137966E-04 -5.078183344424E-02 -1.048587816459E-01 1.507434232981E-04 -1.185359671762E-01 -9.259392098365E-03 -3.178591557075E-04 -5.881201154579E-02 1.007688220298E-01 8.560016254064E-04 8.844683451297E-02 6.905190514506E-02 7.093381270364E-04 4.899556040274E-03 -1.627735033691E-03 2.093255290131E-03 0.707899883036 0.269830530891 0.707899883036 2.816204269573E-04 5.478828357113E-05 -3.396943982996E-09 5.478818607836E-05 2.127156809500E-04 1.757227242658E-08 -3.404454894157E-09 1.758254641033E-08 -2.411318680762E-06 1.177628298432E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.103087512590E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 6.266317314726E+00 -4.45073 1 -2.083201476534E+01 -1.815890466965E+01 -1.808434048227E+01 -1.465591821217E+01 -1.458990715959E+01 -1.272280433306E+01 -1.100059986428E+01 -1.090551668359E+01 -1.016097914124E+01 -1.010989727850E+01 -8.949398613783E+00 -8.241681093102E+00 -8.187324637846E+00 -6.337129118331E+00 -6.273811652891E+00 -1.304539167848E+00 -1.230255229722E+00 1.229837517872E+00 2.539309790509E+00 2.541165284340E+00 2.571466210829E+00 3.353343720291E+00 3.392465062941E+00 4.090752575669E+00 6.298142211557E+00 6.354738766946E+00 6.577501922776E+00 6.667381820810E+00 6.722637844952E+00 6.904857076100E+00 7.167977669246E+00 9.077534598821E+00 9.116140748057E+00 9.577204810427E+00 9.643705725903E+00 1.016944054301E+01 1.054086426381E+01 1.063898083175E+01 1.119379826802E+01 1.168009618864E+01 1.178888991966E+01 1.183410283909E+01 1.322361481878E+01 1.359492801483E+01 1.514290885914E+01 1.557525661977E+01 1.566330103549E+01 1.583676117925E+01 1.590884248111E+01 1.645382879111E+01 1.645728421529E+01 1.823792332802E+01 1.865188084763E+01 1.870523049173E+01 1.872257946385E+01 1.885951814501E+01 1.906433790252E+01 2.020054990991E+01 2.023807086462E+01 2.177529395516E+01 2.233006306063E+01 2.238886591659E+01 2.240836574170E+01 2.282296044112E+01 2.488954935665E+01 2.573860819005E+01 3.161701144025E+01 3.164126000682E+01 3.243581963119E+01 3.249310195143E+01 3.383614544525E+01 3.398780723347E+01 3.514200445230E+01 3.606397315312E+01 3.608573546092E+01 3.799914528248E+01 3.892977275812E+01 3.908637575226E+01 4.139354011671E+01 4.265706240057E+01 4.302940886671E+01 4.306302384577E+01 4.409014992651E+01 4.418365919781E+01 4.708291455737E+01 4.734445064940E+01 4.850474202325E+01 4.866280548018E+01 4.884660384781E+01 5.259979659771E+01 5.267976626916E+01 5.344868693569E+01 5.347171223266E+01 5.550162809666E+01 5.767733264485E+01 6.048886975542E+01 6.050212980752E+01 6.114596022940E+01 6.737627862864E+01 6.990030889751E+01 6.991411572783E+01 8.159987300502E+01 8.178477230148E+01 8.382966287556E+01 8.405184388241E+01 9.561878243727E+01 1.036430585823E+02 1.110336111725E+02 -358.420907 1613.953835 340.416015 732.406232 -119.349231 0.000000 -33.932115 0.000000 3.792773 0.000000 0.000000 -333.235484 0.000000 0.000000 0.000000 0.000000 0.000000 -1023.855645 -1023.855645 -1023.855645 -358.4209068 732.4062315 1842.5919775 0.0000000 0.0000000 0.0000000 0.0000000 -333.2354838 -4340.4603919 1074.8420214 0.0000000 -1023.8556453 1.246657841426E-01 7.078998830357E-01 2.085351658060E-04 3.781041211171E-01 -4.657045249072E-01 3.986858836362E-04 -3.939925599715E-01 -4.902499193164E-01 3.146425951744E-04 -6.222779890623E-01 -5.297509138748E-02 2.416174768409E-04 -1.916536252345E-01 5.655900741837E-01 2.182055313229E-04 6.736414984975E-01 -2.591564204457E-01 -3.679288607062E-05 1.094079787300E-01 3.611546633524E-02 -3.920405828158E-04 6.668732547451E-02 -9.884975596207E-02 -2.578219137966E-04 -5.078183344424E-02 -1.048587816459E-01 1.507434232981E-04 -1.185359671762E-01 -9.259392098365E-03 -3.178591557075E-04 -5.881201154579E-02 1.007688220298E-01 8.560016254064E-04 8.844683451297E-02 6.905190514506E-02 7.093381270364E-04 4.899556040274E-03 -1.627735033691E-03 2.093255290131E-03 3.831671205096E-03 7.454384286121E-04 -4.621814044384E-08 7.454371021450E-04 2.894167011870E-03 2.390848241816E-07 -4.632033239892E-08 2.392246099496E-07 -3.280791970672E-05 814.011582400 -3.57451088745 0.268728910993E-01 -2.914682639556E-03 -7.030854344309E-04 -1.671141264911E-04